*HEADER    VIRAL PROTEIN                           14-JUN-99   1QRJ              
*TITLE     SOLUTION STRUCTURE OF HTLV-I CAPSID PROTEIN                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: HIS TAG;                                                   
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: HTLV-I CAPSID PROTEIN;                                     
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 MOL_ID: 2;                                                           
*SOURCE   3 ORGANISM_SCIENTIFIC: HUMAN T-CELL LYMPHOTROPHIC VIRUS TYPE           
*SOURCE   4 1 (STRAIN ATK);                                                      
*SOURCE   5 ORGANISM_TAXID: 11926;                                               
*SOURCE   6 STRAIN: ATK;                                                         
*SOURCE   7 GENE: GAG;                                                           
*SOURCE   8 EXPRESSION_SYSTEM: HOMO SAPIENS;                                     
*SOURCE   9 EXPRESSION_SYSTEM_COMMON: HUMAN;                                     
*SOURCE  10 EXPRESSION_SYSTEM_TAXID: 9606;                                       
*SOURCE  11 EXPRESSION_SYSTEM_CELL_LINE: HMS174(DE3);                            
*SOURCE  12 EXPRESSION_SYSTEM_CELL: T-CELL;                                      
*SOURCE  13 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE  14 EXPRESSION_SYSTEM_PLASMID: PET16B;                                   
*SOURCE  15 OTHER_DETAILS: T7-RNA POLYMERASE-BASED EXPRESSION SYSTEM             
*KEYWDS    HTLV-I, CAPSID PROTEIN, RETROVIRUS, TWO-DOMAIN PROTEIN,               
*KEYWDS   2 ALPHA HELICAL PROTEIN, HETERONUCLEAR NMR SPECTROSCOPY,               
*KEYWDS   3 VIRUS/VIRAL PROTEIN                                                  
*EXPDTA    SOLUTION NMR                                                          
*AUTHOR    S.KHORASANIZADEH,R.CAMPOS-OLIVAS,C.A.CLARK,M.F.SUMMERS                
*REVDAT   2   31-MAR-09 1QRJ    1       REMOVE NON ASCII CHARACTERS                                  
*REVDAT   1   19-JUL-99 1QRJ    0                                 


#D means diferential constraint which is commented out
#~~~~~~~~~~Definition of the extention of the helices:~~~~~~~~~~~~~~~#
# A residue i is included in the N-terminus if the CO of i-1 forms   #
# a H-bond with the NH of residue i+3.                               #
# A C-terminal j residue is included if the NH of j+1 forms a H-bond #
# with the CO of residue j-3.                                        #
# The evidence of the H-bonds is always from NOE patters, that can   #
# be supported by D2O exch data (indicated by # in the H-bonds).     #
# In the helix below include preceding and following residue.        #
#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#

#@@@@@@@@@@@@@@DOMAIN N: 6-130@@@@@@@@@@@@@@@@@@@

################################################
#~~~~~~~~~~~~~N-TERMINUS(6-16)~~~~~~~~~~~
################################################

#The first NH observed is G8, but can get also the CHs of S7#

  7 SER  HA      8 GLY   HN      3.30  1.00E+00 # ###o
  7 SER  QB      8 GLY   HN      5.50  1.00E+00 # ###o

  8 GLY  QA      8 GLY HN      2.7  #
#  8 GLY  HN      9 HIS+  HN      5.00  1.00E+00 # ###n.o.
  8 GLY  QA      9 HIS+  HN      5.00  1.00E+00 # ###o
  8 GLY  QA     10 ILE   HN      5.50  1.00E+00 # ###o

  9 HIS+ HA      9 HIS+ HN       5.0  # under noise
#  9 HIS+ HN     10 ILE   HN      5.00  1.00E+00 # ###n.o.
  9 HIS+ HA     10 ILE   HN      2.90  1.00E+00 # ###o
  9 HIS+ HA     11 GLU-  HN      5.50  1.00E+00 # ###o
  9 HIS+ QB     10 ILE   HN      2.70  1.00E+00 # ###o
  9 HIS+ QB     11 GLU-  HN      5.50  1.00E+00 # ###o

 10 ILE  HA     10 ILE  HN       3.30  #
 10 ILE  HN     11 GLU-  HN      3.30  1.00E+00 # ###o
 10 ILE  HA     11 GLU-  HN      2.90  1.00E+00 # ###o
 10 ILE  QG2    12 GLY   HN      5.50  1.00E+00 # ###o
 10 ILE  QG2    13 ARG+  HN      5.00  1.00E+00 # ###o
 10 ILE  HB     13 ARG+  HN      5.50  1.00E+00 # ###o

 11 GLU- HA     11 GLU-  HN      3.30  #
 11 GLU- HN     12 GLY   HN      5.00  1.00E+00 # ###o
 11 GLU- HA     12 GLY   HN      2.90  1.00E+00 # ###o
 11 GLU- HN     13 ARG+  HN      5.50  1.00E+00 # ###o
 11 GLU- HA     13 ARG+  HN      3.30  1.00E+00 # ###o
 11 GLU- QB     13 ARG+  HN      5.50  1.00E+00 # ###o
 11 GLU- QG     13 ARG+  HN      5.50  1.00E+00 # ###o

 12 GLY  QA     12 GLY   HN      2.7  #
 12 GLY  QA     13 ARG+  HN      2.7  #
 12 GLY  HN     13 ARG+  HN      2.90  1.00E+00 # ###o
 12 GLY  QA     51 THR   QG2     3.30  1.00E+00 # ###o

 13 ARG+ HA     13 ARG+  HN      3.30  #
 13 ARG+ HA     14 HIS+  HN      2.90  #3d
# 13 ARG+ HN     14 HIS+  HN      2.9  1.00E+00 # not present
# 13 ARG+ HN     14 HIS+  HA      3.30  1.00E+00 # ###o
 13 ARG+ QG     15 MET   HN      5.50  1.00E+00 # ###o
 13 ARG+ HA     15 MET   HN      5.00  1.00E+00 # ###o
 13 ARG+ HN     14 HIS+  HD2      5.5  1.00E+00 # ###3d
# 13 ARG+ HA     16 GLN   HN      5.5 #3d
 
 14 HIS+ HA     14 HIS+  HN      5.0  # Very weak plane overall
 14 HIS+ HA     15 MET   HN      2.7  #o/over
# 14 HIS+ HE1    15 MET   HB3     3.3  #3d<,not on clear 2d
 14 HIS+ HD2    15 MET   HN      5.0  #3d
 14 HIS+ HN     15 MET   HN      5.0  1.00E+00 # ###3d, could be 2.9 14weak

 15 MET  HA     15 MET  HN      3.30  #
 15 MET  HA     16 GLN  HN      2.9 #3d,from 3.3
 15 MET  HN     16 GLN  HN      5.50  1.00E+00 #
# 15 MET  HA     20 LEU  QD1    5.50  1.00E+00 #sd
# 15 MET  HA     20 LEU  QD2    5.50  1.00E+00 #sd
# 15 MET  HG3    20 LEU  QD1     5.50  1.00E+00 #sd
# 15 MET  HG3    20 LEU  QD2     5.50  1.00E+00 #sd
# 15 MET  QB     20 LEU  QD1     5.50  1.00E+00 #>sd
# 15 MET  QB     20 LEU  QD2     5.50  1.00E+00 #>sd
 15 MET  QE     20 LEU  HG      3.30  1.00E+00 #
 15 MET  QE     20 LEU  QD1     5.00  1.00E+00 #3d
 15 MET  QE     20 LEU  QD2     3.30  1.00E+00 #<

# 15 MET  QE     19 ASP- HA      5.00  1.00E+00 #sdviaqb 
 15 MET  QE     19 ASP- HB2     5.00  1.00E+00 # # 
 15 MET  QE     19 ASP- HB3     5.00  1.00E+00 # # 
# 15 MET  QE     19 ASP- HN     5.50  1.00E+00 # #sd

 15 MET  QE     23 ILE  QD1     2.70  1.00E+00 #
#D 15 MET  QE     23 ILE  QG2     5.00  1.00E+00 #sd

 16 GLN  HA      16 GLN HN      3.30  #
# 16 GLN  HN     17 MET   HN     5.00  1.00E+00 # ###n.o.
 16 GLN  HA     17 MET   HN     3.30  1.00E+00 # ###o,3d
 16 GLN  HN     18 LYS+  HN     5.50  1.00E+00 # ###
# 16 GLN  HN     18 LYS+  QG     5.50  1.00E+00 # ###sd
 16 GLN  HN     19 ASP-  HN     5.00  1.00E+00 # 

#expsch 16 GLN  HA     18 LYS+  QG     5.00  1.00E+00 # ###o
 16 GLN  HB2    18 LYS+  QG     5.50  1.00E+00 # ###o
# 16 GLN  HB3    18 LYS+  QG     5.50  1.00E+00 # ###over
 16 GLN  QG     18 LYS+  QG     5.00  1.00E+00 # ###o
# 16 GLN  HA     18 LYS+  QE     5.50  1.00E+00 # ###sd?
 16 GLN  HB2    18 LYS+  QE     5.50  1.00E+00 # ###o
# 16 GLN  HB3    18 LYS+  QE     5.50  1.00E+00 # ###over
 16 GLN  QG     18 LYS+  QE     3.30  1.00E+00 # ###o

 16 GLN  HN     20 LEU   HN     5.50  1.00E+00 # ###o
# 16 GLN  HN     20 LEU   QD1    5.50  1.00E+00 # ###o

# 16 GLN  HN     19 ASP-  HA     5.50  1.00E+00 # # sd via hbs
# 16 GLN  HN     19 ASP-  HB2    5.50  1.00E+00 # #sd 
 16 GLN  HN     19 ASP-  HB3    5.50  1.00E+00 # #3d,
 16 GLN  HB2    17 MET   HN     5.00  1.00E+00 # #from 5.5 
 16 GLN  HB3    17 MET   HN     5.00  1.00E+00 # # from 5.5
 16 GLN  HB2    18 LYS+  HN     5.50  1.00E+00 # # 
# 16 GLN  HB3    18 LYS+  HN     5.50  1.00E+00 # #over 
 16 GLN  HB2    19 ASP-  HN     5.50  1.00E+00 # # 
# 16 GLN  HB3    19 ASP-  HN     5.50  1.00E+00 # #over 
 16 GLN  QG     17 MET   HN     5.50  1.00E+00 # # 
 16 GLN  QG     18 LYS+  HN     3.30  1.00E+00 # # 
 16 GLN  QG     19 ASP-  HN     3.80  1.00E+00 # # 

#1&1-1&1-1&1-1&1-1&1-1&1-1&1-1&1-1&1-1&1-1&1-1&1-1&1%
#~~~~~~~~~~~~~HELIX-I (17-29)~~~~~~~~~~~
################################################
#Posible capping schQ16-NH D19 by CA&CB chemical shifts 
#------------ H-bonds ------------------
#17  MET  O    21  GLN  HN    2.4
#17  MET  O    21  GLN  N    3.2
18  LYS+  O    22  ALA  HN    2.4 
18  LYS+  O    22  ALA  N    3.2
19  ASP-  O    23  ILE  HN    2.4 # 
19  ASP-  O    23  ILE  N    3.2 #
20  LEU  O    24  LYS+  HN    2.4 #
20  LEU  O    24  LYS+  N    3.2 #
21  GLN  O    25  GLN  HN    2.4
21  GLN  O    25  GLN  N    3.2
22  ALA  O    26  GLU-  HN    2.4
22  ALA  O    26  GLU-  N    3.2
23  ILE  O    27  VAL  HN    2.4 #
23  ILE  O    27  VAL  N    3.2 #
24  LYS+  O    28  SER  HN    2.4
24  LYS+  O    28  SER  N    3.2
25  GLN  O    29  GLN  HN    2.4 #added
25  GLN  O    29  GLN  N    3.2 #added
#26  GLU-  O   30  ALA  HN   2.4 #
#26  GLU-  O   30  ALA   N   3.2 #
  
#------------ Main Chain ---------------------------- 
17 MET  HA      17 MET HN      5.0  #
17 MET  HA      18 LYS+ HN      5.0 #
17  MET  HN    18  LYS+  HN    2.9 #
17  MET  HN    19  ASP-  HN    5.5 # vw
# 17  MET  HN    20  LEU  HN    5.0  # not present
17  MET  HA    20  LEU  HN    5.0 #
#17  MET  HA    20  LEU  HB    3.3 # not present
17  MET  HA    21  GLN  HN    5.0 #
#------------ Side Chain ---------------------------- 
# 17 MET  HN     20 LEU  QD1     5.50  1.00E+00 # ###noise
 17 MET  HA     20 LEU  QD1     3.30  1.00E+00 #=ha58
# 17 MET  HA     20 LEU  QD2     3.30  1.00E+00 #=ha58
 17 MET  HB2    20 LEU  QD1     5.00  1.00E+00 #sd
# 17 MET  HB3    20 LEU  QD1     5.00  1.00E+00 #sd
 17 MET  QG     20 LEU  QD1     5.00  1.00E+00 #sd
 17 MET  QE     20 LEU  QD1     3.30  1.00E+00 # ###<
 17 MET  QE     20 LEU  QD2     5.50  1.00E+00 # ###>sd

 17 MET  HG3    21 GLN  HE21    5.00  1.00E+00 # #
 17 MET  QE     21 GLN  HE21    5.00  1.00E+00 # #
 17 MET  QE     21 GLN  HE22    5.00  1.00E+00 # #

#------------ Main Chain ---------------------------- 
18 LYS+ HA      18 LYS+ HN      3.30  #
18  LYS+  HA    19 ASP- HN      5.0  #3.3to5.0
18  LYS+  HN    19  ASP-  HN    2.9 #
18  LYS+  HN    20  LEU  HN    5.0 #
18  LYS+  HN    21  GLN  HN    5.0 #
18  LYS+  HA    21  GLN  HN    5.0 #
18  LYS+  HA    21  GLN  QB    3.8 #sd
18  LYS+  HA    22  ALA  HN    5.0 #
#------------ Side Chain ---------------------------- 
18  LYS+  QG    19  ASP-  HA    5.5 # 
#18  LYS+  HN    20  LEU  QD1    5.5 #sd
18  LYS+  QB    20  LEU  HN     5.5 # #
18  LYS+  HA    21  GLN  HE21   5.5 # 
18  LYS+  HA    22 ALA  QB      5.50  1.00E+00 # ###5.0to5.5

#------------ Main Chain ---------------------------- 
19 ASP-  HA      19 ASP- HN      3.30  #
19 ASP-  HA      20 LEU HN      5.5  #
19  ASP-  HN    20  LEU  HN    2.9 #
19  ASP-  HN    21  GLN  HN    5.0 #
19  ASP-  HN    22  ALA  HN    5.0 #
19  ASP-  HA    22  ALA  HN    5.0 #
19  ASP-  HA    22  ALA  QB    3.3 #
# 19  ASP-  HA    23  ILE  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
#19  ASP-  HN    20  LEU  QD1    5.5 #sd
19  ASP-  HA    23  ILE  QD1   5.5 #

#------------ Main Chain ---------------------------- 
20 LEU  HA      20 LEU HN      5.0  #
20 LEU  HA      21 GLN HN      5.0  #
20  LEU  HN    21  GLN  HN    2.9 #
20  LEU  HN    22  ALA  HN    5.0 #
20  LEU  HN    23  ILE  HN    5.0 #
20  LEU  HA    23  ILE  HN    5.0 #
20  LEU  HA    23  ILE  HB    5.0 # WEAK 
20  LEU  HA    24  LYS+  HN    5.0 #
#--------Side Chain (AIss=>qd1=0.63/25.05;qd2=0.60/24.0)----- 
#D 20  LEU  QD1   23 ILE  QD1     5.50  1.00E+00 #<
20  LEU  QD2   23 ILE  QD1     3.30  1.00E+00 #>
20  LEU  QD2   23 ILE  QG2     5.50  1.00E+00 # 
20  LEU  HA    23  ILE  QD1    3.3 #

#------------ Main Chain ---------------------------- 
21 GLN  HA      21 GLN HN      3.30  #
21 GLN  HA      22 ALA HN      5.0  #3.3to5.0
21  GLN  HN    22  ALA  HN    2.9 #
21  GLN  HN    23  ILE  HN    5.0 #
21  GLN  HN    24  LYS+  HN    5.0 # 
21  GLN  HA    24  LYS+  HN    5.0 # 
21  GLN  HA    24  LYS+  HB2    5.0 # W
21  GLN  HA    24  LYS+  HB3    5.0 # W
21  GLN  HA    25  GLN  HN    5.0 #
#------------ Side Chain ---------------------------- 
21  GLN  HN    22  ALA  QB   5.0 #

#------------ Main Chain ---------------------------- 
22 ALA  HA      22 ALA HN      3.30  #
22 ALA  HA      23 ILE HN     5.0  #
22  ALA  HN    23  ILE  HN    2.9 #
22  ALA  HN    24  LYS+  HN    5.0 # 
22  ALA  HN    25  GLN  HN    5.0 #
22  ALA  HA    25  GLN  HN    5.0 #
22  ALA  HA    25  GLN  QB    3.3 #
22  ALA  HA    26  GLU-  HN    5.0 #
#------------ Side Chain ---------------------------- 
#22 ALA  QB     23 ILE  QD1     5.50  1.00E+00 # ###is 3.3 but have to
#eliminate, maybe something else under QB A22!!
22  ALA  QB    26  GLU-  QG    5.0 #

#------------ Main Chain ---------------------------- 
23 ILE  HA      23 ILE HN     3.3  #
23 ILE  HA      24 LYS+ HN     5.0  #
23  ILE  HN    24  LYS+  HN    2.9 # 
23  ILE  HN    25  GLN  HN    5.0 #
#23  ILE  HN    26  GLU-  HN    5.0 # not present
23  ILE  HA    26  GLU-  HN    5.0 #
23  ILE  HA    26  GLU-  QB    5.0 # 
23  ILE  HA    27  VAL  HN    5.0 #
#------------ Side Chain ---------------------------- 
#23  ILE  QG2   27  VAL  QG1   5.0#=sdviaqg2
23  ILE  QG2   27  VAL  QG2   3.8#=sdviaqg140
#23  ILE  QD1   27  VAL  QG2   6.0 #sdvisqg2
#23  ILE  QD1   27  VAL  QG1   5.0 #sdvisqg2
23  ILE  HA    26  GLU- QG    5.0 #
23  ILE  HB    26  GLU- QG    5.5 #sd
23  ILE  QG2   26  GLU- QG    5.5 #
23  ILE  HG12  26  GLU- QG    5.5 #
#23  ILE  QD1   26  GLU- QG    5.5 #sd
#23  ILE  QG2   26  GLU- QB    5.5 #sdviaha23

#------------ Main Chain ---------------------------- 
24 LYS+  HA      24 LYS+ HN     5.0  #
24 LYS+  HA      25 GLN HN     5.5  #
24  LYS+  HN    25  GLN  HN    2.9 #
24  LYS+  HN    26  GLU-  HN    5.0 #
#24  LYS+  HN    27  VAL  HN    5.0 # not present
24  LYS+  HA    27  VAL  HN    5.0 #
24  LYS+  HA    27  VAL  HB    3.8 # WEAKbutsd
24  LYS+  HA    27  VAL  QG1   3.8 #=sdviahb 
24  LYS+  HA    27  VAL  QG2   3.8 #=sdviahb 
24  LYS+  HA    28  SER  HN    5.0 #

#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
25 GLN  HA      25 GLN HN     3.3  #
25  GLN  HN    26  GLU-  HN    2.9 #
25  GLN  HA    26  GLU-  HN    5.0 #over
25  GLN  HN    27  VAL  HN    5.0 #
25  GLN  HN    28  SER  HN    5.0 #
25  GLN  HA    28  SER  HN    5.0 #over
25  GLN  HA    28  SER  HB2    5.0 #3.3to5.0,over
25  GLN  HA    28  SER  HB3    5.0 #
#25  GLN  HA    29  GLN  HN     5.0 #n.o.
#------------ Side Chain ---------------------------- 
#25  GLN  HN    27  VAL  QG2   5.5 #sdviaha24
25  GLN  QB    27  VAL  HN    5.5 #over
25  GLN  QB    28  SER  HN    5.5 #o

#------------ Main Chain ---------------------------- 
26 GLU-  HA      26 GLU- HN     3.3  #
26  GLU-  HN    27  VAL  HN    3.3 #o
26  GLU-  HN    28  SER  HN    5.0 #
26  GLU-  HA    28  SER  HN    5.0 #over
#26  GLU-  HN    29  GLN  HN    5.0 #n.o.
#26  GLU-  HN    30  ALA  HN    5.0 #n.o.
26  GLU-  HA    29  GLN  QB    5.0 #o/over
#------------ Side Chain ---------------------------- 
#26  GLU-  QG    27  VAL  HA    5.5 # o,sd
#26  GLU-  QB    27  VAL  QG1   5.0 #sdviaha
#26  GLU-  QB    27  VAL  QG2   5.5 #sdviaha
#26  GLU-  QG    27  VAL  QG1   5.5 #sd
26  GLU-  QG    27  VAL  QG2   5.5 #sd
#26  GLU-  HN    27  VAL  QG1   5.5 #o,sd?
#26  GLU-  HN    27  VAL  QG2   5.5 #o,but CH3 close to intense 213
26  GLU-  HN    40  THR  QG2   5.0 #o

#------------ Main Chain ---------------------------- 
27 VAL  HA      27 VAL HN     3.3  #
#27 VAL  HN      27 VAL QG1    5.0  #>
27 VAL  HN      27 VAL QG2    3.3  #<
#27  VAL  HN    28  SER  HA    5.5 #retro
27  VAL  HN    28  SER  HN    3.3 #
27  VAL  HA    28  SER  HN    5.0 #o
27  VAL  HN    29  GLN  HN    5.5 #
#27  VAL  HN    30  ALA  HN    5.00  1.00E+00#n.o.
27  VAL  HA    30  ALA  HN    5.00  1.00E+00
27 VAL  HA     30 ALA  QB      3.30  1.00E+00# o 
#27 VAL  HB     30 ALA  QB      5.50  1.00E+00#sd
#------------ Side Chain (ss=>qg1:0.97/22.6;qg2:1.02/21.7)---- 
#27 VAL  QG1    28 SER  HN     5.00 #>
#27 VAL  QG2    28 SER  HN     3.30 #<
#27 VAL  QG1    29 GLN  HN     5.50 #sd
27 VAL  QG2    30 ALA  QB      5.00  1.00E+00# o,exch
27 VAL  QG1    30 ALA  QB      5.00  1.00E+00# ov,exch 
#27 VAL  QG1    30 ALA  HA     5.50  1.00E+00#sdviaqb
27 VAL  QG1    30 ALA  HN     5.50  1.00E+00#sd?
27 VAL  QG2    30 ALA  HN     5.50  1.00E+00#sd?

#------------ Main Chain ---------------------------- 
28 SER HA      28 SER HN     2.7  #
28 SER  HN     29 GLN  HN     5.00  1.00E+00#o
28 SER  HB2    29 GLN  HN     5.00  1.00E+00#o
28 SER  HB3    29 GLN  HN     5.00  1.00E+00#o
28 SER  HA     29 GLN  HN     3.80  1.00E+00#o,sd
28 SER  HN     30 ALA  HN     5.00  1.00E+00#o
28 SER  HA     30 ALA  HN     5.00  1.00E+00#o
28 SER  HA     30 ALA  QB     5.50  1.00E+00#o
#------------ Side Chain ---------------------------- 


#------------ Main Chain ---------------------------- 
29  GLN  HA      29  GLN HN     3.3  #
29 GLN  HN     30 ALA  HN     2.90  1.00E+00#o
29 GLN  HA     30 ALA  HN     3.80  1.00E+00#o
#29 GLN  HA     30 ALA  QB     5.00  1.00E+00#o,sd
#29 GLN  HN     31 ALA  HN     3.30  1.00E+00#n.o.

################################################
#~~~~~~~~~~~~~LOOP-I (30-35)~~~~~~~~~~~
################################################

#APGS is very probably a II-type or I'-type b-turn.
#Cannot be determined because one of the Ha of 33
#overlaps with the Ha of 32, and the other overlaps
#with one of the Hd.
#Heteronuclear NOEs: 26>0.8,27=0.7855,28=0.6901
#29=0.6584,30=0.7642,31=0.7210,32>0.8	

30 ALA  HA      30 ALA HN     3.3  #
30 ALA  HN     31 ALA  HN     5.00  1.00E+00#o
30 ALA  HA     31 ALA  HN     2.90  1.00E+00#o,sd?
#30 ALA  HN     31 ALA  QB     5.50  1.00E+00#o,sd
30 ALA  QB     31 ALA  HN     2.70  1.00E+00#
30 ALA  QB     34 SER  HN     5.50  1.00E+00#o,or 5.0!

#$$$$$$$$---PRO32 is TRANS---$$$$$$$#
31 ALA  HA      31 ALA HN     3.3  #
31 ALA  HA     32 PRO  HD2    3.30  1.00E+00#o
31 ALA  HA     32 PRO  HD3    3.30  1.00E+00#o
31 ALA  HA     32 PRO  HG2    5.00  1.00E+00#o
31 ALA  HA     32 PRO  HG3    5.50  1.00E+00#o
31 ALA  QB     32 PRO  HD2    3.30  1.00E+00#o
31 ALA  QB     32 PRO  HD3    3.30  1.00E+00#o
31 ALA  QB     32 PRO  HG2    5.00  1.00E+00#o
31 ALA  QB     32 PRO  HG3    5.00  1.00E+00#o
#31 ALA  HN     32 PRO  HG2    5.50  1.00E+00#o,sd
#31 ALA  HN     32 PRO  HG3    5.50  1.00E+00#o,sd
31 ALA  QB     34 SER  HN     5.00  1.00E+00#o
#31 ALA  HN     32 PRO  HD2    3.30  1.00E+00#n.o.
31 ALA  QB     34 SER  HB2    5.00  1.00E+00#3d,from 5.5
31 ALA  QB     34 SER  HB3    5.00  1.00E+00#3d,from 5.5

#PRO32
 32 PRO  HA     33 GLY  HN      5.5  #
#fixed 32 PRO  HD2    32 PRO  HB2     5.00  1.00E+00
#fixed 32 PRO  HD3    32 PRO  HB2     5.00  1.00E+00
#fixed 32 PRO  HD2    32 PRO  HB3     5.00  1.00E+00
#fixed 32 PRO  HD3    32 PRO  HB3     5.00  1.00E+00
#32 PRO  HA     33 GLY  QA     3.30  1.00E+00#n.o.
32 PRO  HA     34 SER  HN     5.00 #

#---- Main Chain (G33 does not see anything)------ 
#NH33 extremely weak, but at 5.4ppm!, two noes at 1.6 to be assigned
#33 ha1/2 do not see anything even in 3d.
33  GLY  HA1    33  GLY  HN     5.0  #3d
33  GLY  HA2    33  GLY  HN     5.0  #3d
33  GLY  HN     34  SER  HN    3.3 #o,or w.
33  GLY  HA1    34  SER  HN    5.0 #3d,ov
33  GLY  HA2    34  SER  HN    3.3 #3d
#33  GLY  HN    36  GLN  HN    5.0 # not present
#33  GLY  HA    36  GLN  HN    5.0 # not present
#33  GLY  HA    36  GLN  HB    3.3 # not present
#33  GLY  HA    37  PHE  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
33  GLY  HN    37  PHE  HD1   5.0 #3d
33  GLY  HN    37  PHE  HE1   5.5 #3d

#----- Main Chain(S34 does not see anything) ------ 
#34Ha is very weak & on H2O.
34  SER  HA      34  SER HN     5.0  #
#34  SER  HN    36  GLN  HN    5.0 # not present
34  SER  HN    37  PHE  HN    5.5 # 3d
34  SER  HN    37  PHE  HB2    5.0 # 3d
#34  SER  HA    37  PHE  HN    5.0 # not present
#34  SER  HA    37  PHE  HB    3.3 # not present
#34  SER  HA    38  MET  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
34  SER  HN	37  PHE  HD1   5.0 #3d

#$$$$$$$$---PRO35 is TRANS- but qd is doubtfull!--$$$$$$$#
#At least, seems that Ha35 does not see the Ha of 34.
#34  SER   HA    35  PRO  QD   5.5   1.00E+00 #This is
#the real, but force to trans with;
34  SER   HA    35  PRO  HD2   2.9
34  SER   HA    35  PRO  HD3   2.9

35  PRO   HA    36  GLN  HN   5.5   1.00E+00 #o 
35  PRO   QD    36  GLN  HN   5.5   1.00E+00 #o 

#2&2-2&2-2&2-2&2-2&2-2&2-2&2-2&2-2&2-2&2-2&2-2&2-2&2%
#~~~~~~~HELIX-II (36-48)~~~~~~~~~~
################################################
#No clear N-cap by CS, but OHS34 may Hbond to NH 37.
#Maybe 49 NH H-bonds with 45 and PHI 49 is >0
#------------ H-bonds ------------------
#33  GLY  O    37  PHE  HN    2.4 
#33  GLY  O    37  PHE  N    3.2
#34  SER  O    38  MET  HN    2.4
#34  SER  O    38  MET  N    3.2
#35  PRO  O    39  GLN  HN    2.4 #
#35  PRO  O    39  GLN  N    3.2 #
36  GLN  O    40  THR  HN    2.4
36  GLN  O    40  THR  N    3.2
37  PHE  O    41  ILE  HN    2.4 #
37  PHE  O    41  ILE  N    3.2 #
38  MET  O    42  ARG+  HN    2.4 #
38  MET  O    42  ARG+  N    3.2 #
39  GLN  O    43  LEU  HN    2.4 #
39  GLN  O    43  LEU  N    3.2 #
40  THR  O    44  ALA  HN    2.4 #
40  THR  O    44  ALA  N    3.2 #
41  ILE  O    45  VAL  HN    2.4 #
41  ILE  O    45  VAL  N    3.2 #
42  ARG+  O    46  GLN  HN    2.4 #
42  ARG+  O    46  GLN  N    3.2 #
43  LEU  O    47  GLN  HN    2.4 #
43  LEU  O    47  GLN  N    3.2 #
44  ALA  O    48  PHE  HN    2.4 #
44  ALA  O    48  PHE  N    3.2 #
#45  VAL  O    49  ASP-  HN    2.4
#45  VAL  O    49  ASP-  N    3.2

#------------ Main Chain ---------------------------- 
36 GLN  HA      36 GLN HN     3.3  #
36 GLN  HA      37 PHE HN     5.5  #
36  GLN  HN    37  PHE  HN    2.9 #
36  GLN  HN    38  MET  HN    5.0 #
36  GLN  HN    39  GLN  HN    5.0 #
36  GLN  HA    39  GLN  HN    5.0 #
36  GLN  HA    39  GLN  QB    3.3 #
36  GLN  HA    40  THR  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
37 PHE  HA      37 PHE HN     5.0  # 3.3-5.0
37 PHE  HA      38 MET HN     5.5  #
37  PHE  HN    38  MET  HN    2.9 #
37  PHE  HN    39  GLN  HN    5.0 #
37  PHE  HN    40  THR  HN    5.5 #
37  PHE  HA    40  THR  HN    5.0 #
37  PHE  HA    40  THR  HB    5.0 #
37  PHE  HA    40  THR  QG2   5.0 #o
#37  PHE  HA    41  ILE  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
37 PHE  HD1    41 ILE  QG2     5.00  1.00E+00 # ###
37 PHE  HE1    41 ILE  QG2     5.50  1.00E+00 # ###
37 PHE  HD1    41 ILE  QD1     3.30  1.00E+00 # # Jul-4
37 PHE  HE1    41 ILE  QD1     3.30  1.00E+00 # # Jul-4
37 PHE  HZ     41 ILE  QD1     5.00  1.00E+00 # # Jul-4
37 PHE  HZ     41 ILE  QG2     5.50  1.00E+00 # #

#------------ Main Chain ---------------------------- 
38 MET  HA      38 MET HN     5.5  # vw cnnoe plane
38 MET  HA      39 GLN HN     5.0  #
#38 HN very weak (no capping)
38  MET  HN    39  GLN  HN    2.9 # 
#38  MET  HN    40  THR  HN    5.0 # not present
38  MET  HN    41  ILE  HN    5.0 #  
38  MET  HA    41  ILE  HN    5.0 # 
38  MET  HA    41  ILE  HB    5.0 # WEAK
38  MET  HA    42  ARG+  HN    5.0 # 
#------------ Side Chain ---------------------------- 
 37 PHE  HD1    38 MET  QE     5.50  1.00E+00 #
 37 PHE  HE1    38 MET  QE     5.50  1.00E+00 #
 37 PHE  HD1    38 MET  HN     5.00  1.00E+00 #3d

# 38 MET  HA     41 ILE  HA      5.50  1.00E+00 #
 38 MET  HA     41 ILE  HG12    5.00  1.00E+00 #
 38 MET  HA     41 ILE  HG13    5.00  1.00E+00 #
 38 MET  HA     41 ILE  QD1     3.80  1.00E+00 #sd
# 38 MET  HA     41 ILE  QG2     5.00  1.00E+00#sd

# 38 MET  QE     41 ILE  HA      5.50  1.00E+00 #sd
 38 MET  QE     41 ILE  HB      5.50  1.00E+00 # # Jul-4
 38 MET  QE     41 ILE  HG12    5.50  1.00E+00 #sdviaqg2
 38 MET  QE     41 ILE  HG13    5.50  1.00E+00 #sdviaqg2
# 38 MET  QE     41 ILE  QD1     5.50  1.00E+00 #sdviaqg2
 38 MET  QE     41 ILE  QG2     3.30  1.00E+00 #
 38 MET  QE     42 ARG+ HA      5.50  1.00E+00 #
 38 MET  QE     42 ARG+ QD      3.30  1.00E+00 # # Jul-4

#------------ Main Chain ---------------------------- 
#sch 39 exposed
39 GLN  HA      39 GLN HN     3.3  #
39 GLN  HA      40 THR HN     3.8  #sd
39  GLN  HN     40  THR  HN    2.9 # 
39  GLN  HN     41  ILE  HN    5.0 #
39  GLN  HN     42  ARG+  HN    5.0 # 
39  GLN  HA     42  ARG+  HN    5.0 #
39  GLN  HA     42  ARG+  QB    3.3 #
39  GLN  HA     43  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
#39 GLN  QB     40 THR  HA      5.00  1.00E+00 # ###sd
#39 GLN  QB     40 THR  HB      5.50  1.00E+00 # ###sd
#39 GLN  QB     40 THR  QG2     5.50  1.00E+00 # ###sd

39  GLN  QG     43  LEU  HN    5.0 #
#39  GLN  QG    43  LEU  HA    2.7 #o/over
#39  GLN  QG     43  LEU  HG    5.5 #sd
39  GLN  QG     43  LEU  HB2   5.5 #o
39  GLN  QG     43  LEU  HB3   5.5 #o
39  GLN  QG     43  LEU  QQD   5.0 #sd

#------------ Main Chain ---------------------------- 
40 THR  HA      40 THR HN     3.3  #
40 THR  HA      41 ILE HN     5.0  #
40  THR  HN     41  ILE  HN    2.9 # 
40  THR  HN     42  ARG+  HN    5.0 # 
40  THR  HN     43  LEU  HN    5.0 #
40  THR  HA     43  LEU  HN    5.0 # 
40  THR  HA     43  LEU  QB    3.3 # 
40  THR  HA     44  ALA  HN    5.5 # vw
#------------ Side Chain ---------------------------- 
#40  THR  HN    41  ILE  QG2   5.5 #o,too weak,sd
#40  THR  HN    41  ILE  QD1   5.0 #o 
#40  THR  QG2   41  ILE  QG1    3.3 #< 
#40  THR  QG2   41  ILE  QG2    5.0 #> 
#40  THR  QG2   41  ILE  HA    5.0 #o/sd 
#40 THR  HA     43 LEU  QQD    5.00  1.00E+00 # ###ov
40 THR  HA     43 LEU  HG     5.50  1.00E+00 # ###
40 THR  HA     43 LEU  HB2    5.00  1.00E+00 # ###
40 THR  HA     43 LEU  HB3    5.00  1.00E+00 # ###
#40 THR  QG2    43 LEU  QQD    3.30  1.00E+00 # ###
#40 THR  QG2    43 LEU  HG     5.50  1.00E+00 # ##sd
#40 THR  QG2    43 LEU  HB3    5.50  1.00E+00 # ##sd
#40 THR  QG2    43 LEU  HB2    5.50  1.00E+00 # ##sd
#40 THR  QG2    43 LEU  HA     5.00  1.00E+00 # ##sd

#------------ Main Chain ---------------------------- 
41 ILE  HA      41 ILE HN     5.0  #
41 ILE  HA      42 ARG+ HN     5.0  #
41  ILE  HN    42  ARG+  HN    2.9 #
41  ILE  HN    43  LEU  HN    5.0 # 
41  ILE  HN    44  ALA  HN    5.0 #
41  ILE  HA    44  ALA  HN    5.0 #
41  ILE  HA    44  ALA  QB    3.3 #
41  ILE  HA    45  VAL  HN    5.0 #
#------------ Side Chain ---------------------------- 
#41 ILE  HB     44 ALA  QB      5.50  1.00E+00 #sd
41 ILE  QD1    44 ALA  QB      5.00  1.00E+00 #vs,sd!
41 ILE  QG2    44 ALA  QB      5.50  1.00E+00 #sd
#41 ILE  QD1    44 ALA  HA      5.50  1.00E+00 # sd
#41 ILE  QG2    44 ALA  HA      5.50  1.00E+00 # sd
41 ILE  QG2    44 ALA  HN      5.50  1.00E+00 #

#------------ Main Chain ---------------------------- 
42 ARG+  HA      42 ARG+ HN     5.0  #
42 ARG+  HA      43 LEU HN     5.5  #
42  ARG+  HN    43  LEU  HN    2.9 #
42  ARG+  HN    44  ALA  HN    5.0 #
42  ARG+  HN    45  VAL  HN    5.0 #
42  ARG+  HA    45  VAL  HN    5.0 #
42  ARG+  HA    45  VAL  HB    5.5 #
42  ARG+  HA    46  GLN  HN    5.0 #
#------------ Side Chain ---------------------------- 
42  ARG+  HA    45  VAL  QG2   5.5 #sd>
42  ARG+  HA    45  VAL  QG1   3.3 #<

#------------ Main Chain ---------------------------- 
43 LEU  HA      43 LEU HN     3.3  # 
43 LEU HA      44 ALA  HN     5.0  #
43  LEU  HN    44  ALA  HN    2.9 #
43  LEU  HN    45  VAL  HN    5.0 #
43  LEU  HN    46  GLN  HN    5.5 # vw
43  LEU  HA    46  GLN  HN    5.0 #ov
43  LEU  HA    46  GLN  QB    3.3 #
43  LEU  HA    47  GLN  HN    5.0 #ov
#-----Side Chain (REss=>qd1=0.97/24.3;qd2=0.99/24.6, but QQD for 4dresolution)-- 
43  LEU  QQD   47  GLN  HG2   5.5 #
43  LEU  QQD   47  GLN  HG3   5.5 #
43  LEU  HG    47  GLN  HG2   5.5 #
#43  LEU  HG    47  GLN  HG3   5.5 #sd
43  LEU  HB3   47  GLN  HG3   5.0 #
43  LEU  QQD   47  GLN  HE21  3.3 #
43  LEU  HG    47  GLN  HE22  5.5 #
43  LEU  QQD   47  GLN  HE22  3.3 #

#43  LEU  QD1   46  GLN  HN    5.5 #sd
43  LEU  QQD   46  GLN  HE22  5.0 #
43  LEU  QD1   47  GLN  HN    5.0 #

#------------ Main Chain ---------------------------- 
44 ALA   HA      44 ALA  HN     3.3  #
44 ALA   HA      45 VAL HN     5.0  #
44  ALA  HN    45  VAL  HN    2.9 # 
44  ALA  HN    46  GLN  HN    5.0 #
44  ALA  HN    47  GLN  HN    5.0 #
44  ALA  HA    47  GLN  HN    5.0 #
44  ALA  HA    47  GLN  HB2   5.0 #sd
44  ALA  HA    47  GLN  HB3   5.0 #sd
44  ALA  HA    47  GLN  HG2   5.5 #
44  ALA  HA    47  GLN  HG3   5.0 #
#44  ALA  HA    48  PHE  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
#44  ALA  QB    47  GLN  HG2   5.5 #sd
#44  ALA  QB    47  GLN  HG3   5.5 #sd
#44  ALA  QB    48  PHE  HA    5.50 #sd
44  ALA  QB    48  PHE  HD1   3.30  1.00E+00 # #
44  ALA  HA    48  PHE  HD1   3.30  1.00E+00 #2d
44  ALA  HA    48  PHE  HE1   5.00  1.00E+00 #2d
44  ALA  QB    48  PHE  HE1   5.00  1.00E+00 # #
44  ALA  QB    48  PHE  HN    5.00  1.00E+00 #
44  ALA  QB    49  ASP- HN    5.50  1.00E+00 # ###

#------------ Main Chain ---------------------------- 
45 VAL  HA      45 VAL HN     5.0  #
#45 VAL  QG2     45 VAL HN     3.3  #<
#45 VAL  QG1     45 VAL HN     5.0  #>
#45 VAL  HA      46 GLN HN  #   NONe  # 
#45  VAL  QG2   46  GLN  HN    5.5 #> 
#45  VAL  QG1   46  GLN  HN    5.0 #< 
45  VAL  HN    46  GLN  HN    2.9 #
45  VAL  HN    47  GLN  HN    5.0 #
#45  VAL  HN    48  PHE  HN    5.0 #not present
45  VAL  HA    48  PHE  HN    5.0 #
#45  VAL  HA    48  PHE  HB    3.3 # not present
45  VAL  HA    48  PHE  HD1    5.5 #2d
45  VAL  HA    49  ASP-  HN    5.0 #
#---------Side Chain (ss=>qg1=0.97,22;qg2=1.12,24)---- 
45 VAL  HN     41 ILE  QG2     5.00  1.00E+00 
45 VAL  QG2    49 ASP- HA      5.50 #>
45 VAL  QG1    49 ASP- HA      5.00 #<
45 VAL  HB     50 PRO  HD2     5.00 #
45 VAL  HB     50 PRO  HD3     5.50 #
45 VAL  QG2    50 PRO  HD2     5.50 #
45 VAL  QG2    50 PRO  HD3     5.50 #
45 VAL  QG1    50 PRO  HD3     5.50 #
45 VAL  QG2    50 PRO  QB      5.50  1.00E+00 #
#------------ Main Chain ---------------------------- 
46  GLN  HA    46  GLN  HN    3.3  #
46  GLN  HN    47  GLN  HN    2.9 #
46  GLN  HA    47  GLN  HN    5.0 #
46  GLN  HN    48  PHE  HN    5.0 #
46  GLN  HN    49  ASP- HN    5.0 #
46  GLN  HA    49  ASP- HN    5.0 #
46  GLN  HA    49  ASP- HB3   5.0 # ONLY HB3 W
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
47  GLN  HA     47 GLN  HN     3.3  #
47  GLN  HA     47 GLN  HE21   5.5  # 
47  GLN  HA     48 PHE  HN     5.0  #sd,from 3.8
47  GLN  HN     48 PHE  HN     2.9 #
47  GLN  HN     49 ASP- HN     5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
48  PHE  HA     48 PHE  HN     3.3  #
48  PHE  HA     49 ASP- HN     5.0 #
48  PHE  HN     49 ASP- HN     2.9 #
#------------ Side Chain ---------------------------- 
48  PHE  HA     48 PHE  HD1     3.3  #2d,flex?

################################################
#~~~~~~~~~~~~~LOOP-II (49-51)~~~~~~~~~~~
################################################
#49 sch does not see anything,i.e. exposed sch.
#$$$$$$$$---PRO50 is TRANS---$$$$$$$#Ha49 weak but clear trans.
49 ASP-  HA      50 PRO  HD2    3.80 #weak ha in 3d 
49 ASP-  HA      50 PRO  HD3    3.80 #weak ha in 3d 
49 ASP-  HA      49 ASP- HN     3.3  #

#PRO50
#Both NH 51 & qb 50 see something at 2.52
50 PRO  HA    51 THR HN  2.9 #3d,from 3.3

50 PRO  HA    54 ASP-  HB2   5.50  1.00E+00 #3d
50 PRO  HA    54 ASP-  HB3   5.50  1.00E+00 #3d

50 PRO  QB    55 LEU  QD2   5.50  1.00E+00 #
#50 PRO  HA    55 LEU  QD1   5.50  1.00E+00 #sd?
50 PRO  HA    55 LEU  QD2   5.50  1.00E+00 #

51 THR  HA    51 THR HN   5.0 #3d
51 THR  HA    52 ALA HN   2.9 #3d, from 3.3
51 THR  HN    52 ALA HN   5.0 #3d
51 THR  QG2   52 ALA HN   5.50 #

#51 THR  HN   53 LYS+ QD    5.50  1.00E+00 #3d,sdviaqg2
51 THR  QG2   53 LYS+ HN    5.00  1.00E+00 #
51 THR  HN    54 ASP- HN     5.00  1.00E+00 #
51 THR  QG2   54 ASP- HN     5.50  1.00E+00 #
51 THR  HN    54 ASP- HB2     5.50  1.00E+00 #3d
51 THR  HN    54 ASP- HB3     5.50  1.00E+00 #3d

#3&3-3&3-3&3-3&3-3&3-3&3-3&3-3&3-3&3-3&3-3&3-3&3%
#~~~~~~~~~~~~~HELIX-III (52-62)~~~~~~~~~~~
################################################
#T51 OH may N-cap NH 54, CS in favor.
#------------ H-bonds ------------------
52  ALA  O    56  GLN  HN    2.4 #
52  ALA  O    56  GLN  N    3.2 #
53  LYS+  O    57  ASP-  HN    2.4 #
53  LYS+  O    57  ASP-  N    3.2 #
54  ASP-  O    58  LEU  HN    2.4 #
54  ASP-  O    58  LEU  N    3.2 #
55  LEU  O    59  LEU  HN    2.4 #
55  LEU  O    59  LEU  N    3.2 #
56  GLN  O    60  GLN  HN    2.4
56  GLN  O    60  GLN  N    3.2
57  ASP-  O    61  TYR  HN    2.4 #
57  ASP-  O    61  TYR  N    3.2 #
58  LEU  O    62  LEU  HN    2.4 #
58  LEU  O    62  LEU  N    3.2 #
#59  LEU  O    63  CYS  HN    2.4 #
#59  LEU  O    63  CYS  N    3.2 #

#------------ Main Chain ---------------------------- 
52 ALA  HA      52 ALA HN     5.5  #
52 ALA  HA      53 LYS+ HN     5.5  #
52  ALA  HN    53  LYS+  HN    2.9 #
52  ALA  HN    54  ASP-  HN    5.0 #
52  ALA  HN    55  LEU  HN    5.5 # vw
52  ALA  HA    55  LEU  HN    5.0 #
#52  ALA  HA    55  LEU  HB    3.3 # BETAS OF 55 ARE PROBABLY MISASSINGED
52  ALA  HA    56  GLN  HN    5.0 #
#------------ Side Chain ---------------------------- 
52 ALA  HA     55 LEU  QD1     3.30  1.00E+00 #<
#52 ALA  HA     55 LEU  QD2     5.00  1.00E+00 #>
#52 ALA  QB     55 LEU  HG      5.50  1.00E+00 #sd
#52 ALA  QB     55 LEU  QD1     5.50  1.00E+00 #sdviaha
52 ALA  HN     53 LYS+ QD      5.5 #3d
#------------ Main Chain ---------------------------- 
53 LYS+  HA      53 LYS+ HN     5.0  #
53 LYS+  HA      54 ASP- HN     5.0  #
53  LYS+  HN    54  ASP-  HN    2.9 #
53  LYS+  HN    55  LEU  HN    5.0 #
53  LYS+  HN    56  GLN  HN    5.5 # vw
53  LYS+  HA    56  GLN  HN    5.0 #
53  LYS+  HA    56  GLN  QB    3.3 #
53  LYS+  HA    57  ASP-  HN    5.0 #
#------------ Side Chain ---------------------------- 
53  LYS+  HA    56  GLN  QG    3.8 #sdqb
53  LYS+  QG    56  GLN  QG    5.5 #

#------------ Main Chain ---------------------------- 
54 ASP-  HA      54 ASP- HN     5.0  #
54  ASP-  HN    55  LEU  HN    2.9 #
54  ASP-  HA    55  LEU  HN    5.0 # med
54  ASP-  HN    56  GLN  HN    5.0 #
54  ASP-  HN    57  ASP-  HN    5.5 #sd
54  ASP-  HA    57  ASP-  HN    5.0 #
54  ASP-  HA    57  ASP-  HB2    5.0 # WEAK
54  ASP-  HA    57  ASP-  HB3    5.0 # WEAK
54  ASP-  HA    58  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
#54  ASP-  HB2    55  LEU  QD2    5.5 #>
54  ASP-  HB3    55  LEU  QD2    5.5 #<

#------------ Main Chain ---------------------------- 
55 LEU  HA      55 LEU HN     5.0  #
55 LEU  HA      55 LEU QD1    5.5  #>
55 LEU  HA      55 LEU QD2    3.3  #<
#55 LEU  HN      55 LEU QD1    5.5  #>
55 LEU  HN      55 LEU QD2    3.8  #<
#55 LEU  HA      56 GLN HN    # NONE  #
55  LEU  HN    56  GLN  HN    2.9 #
55  LEU  HN    57  ASP-  HN    5.0 #
55  LEU  HN    58  LEU  HN    5.0 #
55  LEU  HA    58  LEU  HN    5.0 #
55  LEU  HA    58  LEU  HB2    5.0 # WEAK
55  LEU  HA    58  LEU  HB3    5.0 # WEAK
55  LEU  HA    58  LEU  QD2    3.3 #<
#55  LEU  HA    59  LEU  HN    5.0 # not present
#------Side Chain (AIss=>qd1=0.42/26;qd2=-0.55/20.8)---- 
#55 LEU  QD1   58 LEU  QD2   5.50  1.00E+00 #>sd
55 LEU  QD2   58 LEU  QD2   3.30  1.00E+00 #<

#------------ Main Chain ---------------------------- 
56 GLN  HA      56 GLN HN     5.0  #
#56 GLN  HA      57 ASP- HN    5.0  #
56  GLN  HN    57  ASP-  HN    2.9 #
56  GLN  HN    58  LEU  HN    5.0 #
56  GLN  HN    59  LEU  HN    5.0 #
56  GLN  HA    59  LEU  HN    5.5 #sd
#56  GLN  HA    59  LEU  HB    3.3 # not present
56  GLN  HA    60  GLN  HN    5.0 #
#------------ Side Chain ---------------------------- 
56  GLN  HE22    60  GLN  QG    5.0 #
56  GLN  HE22  59  LEU  QD2   5.0 #

#------------ Main Chain ---------------------------- 
57 ASP- HA      57 ASP- HN     3.3  #
#57 ASP-  HA      58 LEU HN     5.0  #
57  ASP-  HN    58  LEU  HN    2.9 #
57  ASP-  HN    59  LEU  HN    5.0 #
57  ASP-  HN    60  GLN  HN    5.0 #
57  ASP-  HA    60  GLN  HN    5.0 #
57  ASP-  HA    60  GLN  QB    3.3 #
57  ASP-  HA    61  TYR  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
58 LEU HA      58 LEU HN     3.3  #
#58 LEU HA      58 LEU QD2    3.8  #>
58 LEU HA      58 LEU QD1    3.3  #<
#58 LEU  HA      59 LEU HN     5.0  #
58  LEU  HN    59  LEU  HN    2.9 #
58  LEU  HN    60  GLN  HN    5.0 #
58  LEU  HN    61  TYR  HN    5.5 # vw
58  LEU  HA    61  TYR  HN    5.0 #
58  LEU  HA    61  TYR  HB2   5.0 # VW
58  LEU  HA    61  TYR  HB3   5.0 # VW
58  LEU  HA    62  LEU  HN    5.0 #
#----Side Chain (REss=>qd1=0.96/24.3;qd2=0.66/25.7)-------- 
58  LEU  QD1    61  TYR  HD1   3.3 #o
58  LEU  QD1    61  TYR  HE1   5.5 #o,vw
#58  LEU  QD2    61  TYR  HE1   5.5 #o,vw

58  LEU  QD2   117  TRP  HH2   5.0 #>vw
#58  LEU  QD1   117  TRP  HH2   5.5 #<
58  LEU  QD2   117  TRP  HZ2   5.0 #>vw
#58  LEU  QD1   117  TRP  HZ2   5.5 #<
58 LEU  QD2   117 TRP  HZ3     5.50 #<

#58  LEU  QD1    62  LEU  HA    5.5 #sd
58  LEU  QD1    62  LEU  HB3   5.5 #o
58  LEU  QD1    62  LEU  HG    5.0 #o
58  LEU  QD1    62  LEU  QD1   3.3 #o/over

#------------ Main Chain ---------------------------- 
59  LEU  HA    59  LEU  HN    3.3  #
#59  LEU  HN    59  LEU  QD2   5.5  #>
#59  LEU  HN    59  LEU  QD1   3.8  #
59  LEU  HA    59  LEU  QD1   3.3  #<
#59  LEU  HA    60  GLN  HN    5.0  #
59  LEU  HN    60  GLN  HN    2.9 # 
59  LEU  HN    61  TYR  HN    5.0 #
59  LEU  HN    62  LEU  HN    5.0 #
59  LEU  HA    62  LEU  HN    5.0 #
#59  LEU  HA    62  LEU  HB    3.3 # not present
59  LEU  HA    63  CYS  HN    5.0 # added new
#--------Side Chain (REss=>qd1=0.56/24.4;qd2=1.03/27.5)----
59 LEU  QD2    60 GLN  HN     5.50  1.00E+00 # #@
59 LEU  QD1    60 GLN  HN     5.50  1.00E+00 # #@
#59 LEU  QD1   62 LEU  HN    5.50  1.00E+00 #sdhn63
#59  LEU  QD1   63  CYS  HA    5.5 #sd
 59 LEU  QD1    63 CYS  HN     5.00  1.00E+00 # #@
# 59 LEU  QD2    63 CYS  HN     5.00  1.00E+00 # #@
 59 LEU  QD1    63 CYS  QB     5.00  1.00E+00 # #@

#------------ Main Chain ---------------------------- 
60 GLN  HA      60 GLN HN     3.3  #
60  GLN  HN    61  TYR  HN    2.9 #
60  GLN  HA    61  TYR  HN    5.0
60  GLN  HN    62  LEU  HN    5.0 #
60  GLN  HN    63  CYS  HN    5.5 # over
60  GLN  HA    63  CYS  HN    5.0 # added new
#60  GLN  HA    63  CYS  QB   #notpresent
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
61 TYR  HA      61 TYR HN     3.3  #
61  TYR  HN    62  LEU  HN    2.9 #
61  TYR  HA    62  LEU  HN    5.0 #
#61  TYR  HA    63  CYS  HN    5.0 # not present!
61  TYR  HN    63 CYS  HN     5.00  1.00E+00 # #@
#------------ Side Chain ---------------------------- 
61 TYR  HA     61 TYR  HD1     2.70  1.00E+00 # ###
61 TYR  HA     61 TYR  HE1     3.30  1.00E+00 # ###
#61 TYR  HA     62 LEU  QD1     5.50  1.00E+00 # ###s,d
#61 TYR  HA     62 LEU  QD2     5.50  1.00E+00 # ###s,d
61 TYR  HB2    61 TYR  HD1     3.30  1.00E+00 # ###
#61 TYR  HB2    62 LEU  QD1     5.50  1.00E+00 # ###sd
61 TYR  HB3    61 TYR  HD1     3.30  1.00E+00 # ###
#61 TYR  HB3    62 LEU  QD1     5.50  1.00E+00 # ###sd
#61 TYR  HB3    62 LEU  QD2     5.50  1.00E+00 # ###sd
61 TYR  HD1    62 LEU  QD1     5.00  1.00E+00 # ###
61 TYR  HD1    62 LEU  QD2     3.30  1.00E+00 # ###
#61 TYR  HE1    62 LEU  HA      5.50  1.00E+00 # ###sd
61 TYR  HE1    62 LEU  QD1     5.50  1.00E+00 # ###
61 TYR  HE1    62 LEU  QD2     3.30  1.00E+00 # ###
61 TYR  HN     61 TYR  HD1     3.30  1.00E+00 #3d
#61 TYR  HN     62 LEU  QD1     5.50  1.00E+00 #sd
#61 TYR  HN     62 LEU  QD2     5.50  1.00E+00 #sd
61 TYR  HD1    62 LEU  HN      5.50  1.00E+00 # ###

#------------ Main Chain ---------------------------- 
62 LEU  HA      62 LEU HN    5.0  #
62 LEU  HA     63 CYS  HN    5.50  1.00E+00
62 LEU  HN     63 CYS  HN    2.90  1.00E+00 # #from 3.3
#--------Side Chain (AIss=>qd1=0.89/26.2;qd2=0.91/22.8)---- 
62 LEU  HB2     63 CYS  HN    3.30  1.00E+00 #<
62 LEU  HB3     63 CYS  HN    5.00  1.00E+00 #>

################################################
#~~~~~~~~~~~~~LOOP-III (63-64)~~~~~~~~~~~
################################################

#------------ Main Chain ---------------------------- 
63 CYS  HA      63 CYS HN     3.3  #
63 CYS  HA      64 SER HN     3.3  #
63 CYS  HN     64 SER  HN      5.00  1.00E+00 # #@
#63 CYS  HN     68 ALA  QB     5.50  1.00E+00 #sdviaqb
# 63 CYS  HN     69 SER  QB     5.50  1.00E+00 # noise
#------------ Side Chain ---------------------------- 
63 CYS  HA    67 VAL  HB      5.50  1.00E+00 #vw
63 CYS  QB    67 VAL  HB      5.00  1.00E+00 # #@

#63 CYS  QB    67 VAL  QG2     5.50  1.00E+00 # #@>
63 CYS  QB    67 VAL  QG1     5.00  1.00E+00 # #@<

#63 CYS  HA    67 VAL  QG2     5.50  1.00E+00 # #@>
63 CYS  HA    67 VAL  QG1     5.00  1.00E+00 # #@<

#63 CYS  HN    67 VAL  QG2     5.50  1.00E+00 #vw>
63 CYS  HN    67 VAL  QG1     5.00  1.00E+00 #w<

#63 CYS  HA    68 ALA  QB      5.50#sdviaqb  
63 CYS  QB    68 ALA  QB      5.50  
#------------ Main Chain ---------------------------- 
64 SER  HA      64 SER HN     3.3  #
64 SER  HA     65 SER  HN      3.30  1.00E+00 # #@
#64 SER  HN     65 SER  HN      #ov, but seems weak
64 SER  HN     67 VAL  QG2     5.00  1.00E+00 #<
64 SER  HN     67 VAL  QG1     5.00  1.00E+00 #>
64 SER  HN     68 ALA  QB      5.50  1.00E+00 # #@


#4&4-4&4-4&4-4&4-4&4-4&4-4&4-4&4-4&4-4&4-4&4-4&4%
#~~~~~~~~~~~~~HELIX-IV (65-85)~~~~~~~~~~~
################################################
#S64OH may N-cap CO 67, CS in favour.
#T88 may C-cap CO 83-84
#------------ H-bonds ------------------
65  SER  O    69  SER  HN    2.4
65  SER  O    69  SER  N    3.2
66  LEU  O    70  LEU  HN    2.4 #
66  LEU  O    70  LEU  N    3.2 #
67  VAL  O    71  HIS+  HN    2.4
67  VAL  O    71  HIS+  N    3.2
68  ALA  O    72  HIS+  HN    2.4
68  ALA  O    72  HIS+  N    3.2
69  SER  O    73  GLN  HN    2.4
69  SER  O    73  GLN  N    3.2
70  LEU  O    74  GLN  HN    2.4 #
70  LEU  O    74  GLN  N    3.2 #
71  HIS+  O    75  LEU  HN    2.4 #
71  HIS+  O    75  LEU  N    3.2 #
72  HIS+  O    76  ASP-  HN    2.4 #
72  HIS+  O    76  ASP-  N    3.2 #
73  GLN  O    77  SER  HN    2.4
73  GLN  O    77  SER  N    3.2
74  GLN  O    78  LEU  HN    2.4 #
74  GLN  O    78  LEU  N    3.2 #
75  LEU  O    79  ILE  HN    2.4 #
75  LEU  O    79  ILE  N    3.2 #
76  ASP-  O    80  SER  HN    2.4 #
76  ASP-  O    80  SER  N    3.2 #
77  SER  O    81  GLU-  HN    2.4
77  SER  O    81  GLU-  N    3.2
78  LEU  O    82  ALA  HN    2.4
78  LEU  O    82  ALA  N    3.2
79  ILE  O    83  GLU-  HN    2.4
79  ILE  O    83  GLU-  N    3.2
80  SER  O    84  THR  HN    2.4
80  SER  O    84  THR  N    3.2
81  GLU-  O    85  ARG+  HN    2.4
81  GLU-  O    85  ARG+  N    3.2
#H-bond of G86/82 is not clear/proved
#------------ Main Chain ---------------------------- 
65 SER  HA      65 SER HN     5.0  #
65 SER  HA      66 LEU HN     5.0  #
#65  SER  HN    66  LEU  HN    2.9 # not present
65  SER  HN    67  VAL  HN    5.0 #
#65  SER  HN    68  ALA  HN    5.0 # not present
65  SER  HA    68  ALA  HN    5.0 #
65  SER  HA    68  ALA  QB    3.3 #
65  SER  HA    69  SER  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
66 LEU  HA      66 LEU HN     3.3  #
66 LEU  HA      66 LEU QD1    3.3  #<
66 LEU  HA      66 LEU QD2    5.0  #>
66 LEU  HA      67 VAL HN     5.0  #
66  LEU  HN    67  VAL  HN    3.3 #
#66  LEU  HN    68  ALA  HN    5.0 #crouded
66  LEU  HN    69  SER  HN    5.0 #
66  LEU  HA    69  SER  HN    5.0 #
66  LEU  HA    69  SER  QB    3.8 #
66  LEU  HA    70  LEU  HN    5.0 #
#---------Side Chain(REss=>qd1=1.01/23.9;qd2=0.99/25.1)exposed-------- 
#66  LEU  HG    70  LEU  HA    5.0 #over
66  LEU  HG    70  LEU  HG    5.0 #
66  LEU  HG    70  LEU  QD1   5.0 #over,3.3?
#66  LEU  HA    70  LEU  QD2   5.0 #over,sd
66  LEU  HG    70  LEU  QD2   5.0 #over,3.3?
#66 QD2 overlaps with 70 QD1
66  LEU  QD1   70  LEU  HA    5.0 #over
66  LEU  QD1   70  LEU  HB2   5.0 #over
66  LEU  QD1   70  LEU  QD1   5.0 #over
66  LEU  QD1   70  LEU  QD2   5.0 #over

#------------ Main Chain ---------------------------- 
67 VAL  HA      67 VAL HN     5.0  #
67 VAL  QG2     67 VAL HN     3.3  #<
#67 VAL  QG1     67 VAL HN     5.0  #>
67 VAL  HA      68 ALA HN     5.0  #
67  VAL  HN    68  ALA  HN    2.9 #
67  VAL  HN    69  SER  HN    5.0 #
67  VAL  HN    70  LEU  HN    5.0 #
67  VAL  HA    70  LEU  HN    5.0 #
67  VAL  HA    70  LEU  HB2   5.0 # W, HB3 NOT PRESENT
67  VAL  HA    71  HIS+  HN    5.0 #
#------------ Side Chain (ss=>QG1:1.03/22.2,QG2:1.12/24.1)----- 
#67 VAL  QG2    68 ALA  HN      5.00  1.00E+00 #>
67 VAL  QG1    68 ALA  HN      3.80  1.00E+00 #<
67 VAL  QG1    68 ALA  HA      5.50  1.00E+00 #sd
#67 VAL  QG2    68 ALA  HA      5.50  1.00E+00 #sd
67 VAL  QG1    68 ALA  QB      5.50  1.00E+00 #sd
#67 VAL  QG2    68 ALA  QB      5.50  1.00E+00 #sd
67 VAL  HA     70 LEU  QD1     3.30 #
67 VAL  HA     70 LEU  QD2     5.50 #sdviaqd1

#------------ Main Chain ---------------------------- 
68 ALA  HA      68 ALA HN     3.3  #
68 ALA  HA      69 SER HN     5.0  #
68  ALA  HN    69  SER  HN    2.9 #
68  ALA  HN    70  LEU  HN    5.0 #
68  ALA  HN    71  HIS+  HN    5.0 #
68  ALA  HA    71  HIS+  HN    5.0 #
#68  ALA  HA    71  HIS+  HB    3.3 # not present
#68  ALA  HA    72  HIS+  HN    5.0 # not present
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
69 SER  HA      69 SER HN     3.3  #
69 SER  HA      70  LEU HN     5.0  #
69  SER  HN    70  LEU  HN    2.9 #
69  SER  HN    71  HIS+  HN    5.0 #
69  SER  HN    72  HIS+  HN    5.0 #
69  SER  HA    72  HIS+  HN    5.0 #
69  SER  HA    72  HIS+  HB2    3.8 #sd 
69  SER  HA    72  HIS+  HB3    3.8 #sd 
69  SER  HA    73  GLN  HN    5.0 #
#------------ Side Chain ---------------------------- 
69 SER  HA     72 HIS+ HD2     5.00  1.00E+00 # #@
69 SER  QB     72 HIS+ HB2     5.50  1.00E+00 #sdvisha
69 SER  QB     72 HIS+ HB3     5.50  1.00E+00 #sdvisha
#69 SER  QB     72 HIS+ HD2     5.50  1.00E+00 #sdvisha

#------------ Main Chain ---------------------------- 
70  LEU  HA      70 LEU HN     3.3  #
70  LEU  HA      70 LEU QD1     5.0  #>
70  LEU  HA      70 LEU QD2     3.3  #<
70  LEU  HA      71 HIS+ HN     5.0  #
70  LEU  HN    71  HIS+  HN    2.9 #
70  LEU  HN    72  HIS+  HN    5.0 #
70  LEU  HN    73  GLN  HN    5.5 # sk:7/9
70  LEU  HA    73  GLN  HN    5.0 #
70  LEU  HA    73  GLN  QB    3.3 #
70  LEU  HA    74  GLN  HN    5.0 #
#-------Side Chain (AIss=>qd1=0.93/25.5;qd2=0.94/22.5)------ 
70  LEU  HA    74  GLN  HE21   5.50 #
70  LEU  HA    74  GLN  HE22   5.50 #ov
70  LEU  QD2   74  GLN  HE21   5.00 #
70  LEU  QD2   74  GLN  HE22   5.00 #ov

#------------ Main Chain ---------------------------- 
71 HIS+  HA      71 HIS+ HN     3.3  #
71 HIS+  HA      72 HIS+ HN     5.0  # 
71  HIS+  HN    72  HIS+  HN    2.9 #
71  HIS+  HN    73  GLN  HN    5.0 #
#71  HIS+  HN    74  GLN  HN    5.0 # not present
71  HIS+  HA    74  GLN  HN    5.0 #
71  HIS+  HA    74  GLN  QB    5.0 # sk:7/9
71  HIS+  HA    75  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
71 HIS+ HE1    75 LEU  HG      2.90  1.00E+00 #sd
71 HIS+ HE1    75 LEU  QD2     5.50  1.00E+00 # # Jul-4
71 HIS+ HE1    75 LEU  QD1     5.50  1.00E+00 # # Jul-4

#------------ Main Chain ---------------------------- 
72 HIS+  HA      72 HIS+ HN     5.0  # 3.3-5.0
72 HIS+  HA      73 GLN HN     5.0  #
72  HIS+  HN    73  GLN  HN    2.9 #
72  HIS+  HN    74  GLN  HN    5.0 #
72  HIS+  HN    75  LEU  HN    5.5 # sk:7/9
72  HIS+  HA    75  LEU  HN    5.0 #
#72  HIS+  HA    75  LEU  HB    3.3 # not present
72  HIS+  HA    76  ASP-  HN    5.5 # sk:7/9
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
73 GLN  HA      73 GLN HN     5.0  #
73 GLN  HA      74 GLN HN     5.0  # 3.3-5.0
73  GLN  HN    74  GLN  HN    2.9 #
73  GLN  HN    75  LEU  HN    5.0 #
73  GLN  HN    76  ASP-  HN    5.0 #
73  GLN  HA    76  ASP-  HN    5.0 #
73  GLN  HA    76  ASP-  QB    3.3 #
73  GLN  HA    77  SER  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
74 GLN  HA      74 GLN HN     3.3 #
74 GLN  HA      75 LEU HN     5.0  #
74  GLN  HN    75  LEU  HN    2.9 #
74  GLN  HN    76  ASP-  HN    5.0 #
74  GLN  HN    77  SER  HN    5.0 #
74  GLN  HA    77  SER  HN    5.0 #
74  GLN  HA    77  SER  QB    3.3 #
74  GLN  HA    78  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
#74  GLN  HE21  75  LEU  QD2   5.50 #sdvia120
#74  GLN  HE22  75  LEU  QD2   5.50 #sdvia120
#NH274 may H-bond with sch H71!
#------------ Main Chain ---------------------------- 
75 LEU  HA      75 LEU HN     5.5  #
75 LEU  HG      75 LEU HN     5.0  #
75 LEU  QD2     75 LEU HN     5.5  #=
75 LEU  QD1     75 LEU HN     5.5  #=
75 LEU  HA      76 ASP- HN     5.5  # >5.5
75  LEU  HN    76  ASP-  HN    2.9
75  LEU  QD1   76  ASP-  HN    5.5 #<<
75  LEU  HN    77  SER  HN    5.0
75  LEU  HN    78  LEU  HN    5.0
75  LEU  HA    78  LEU  HN    5.0
#75  LEU  HA    78  LEU  HB    3.3 # L78 Bs UNASSIGNED
75  LEU  HA    79  ILE  HN    5.0
#------ Side Chain (REss=>qd1=0.71/23.5;qd2=0.82/26.1)----- 
75 LEU  QD2    79 ILE  QD1     5.00  1.00E+00#sd
#75 LEU  QD2    80 SER  HN      5.50  1.00E+00#sd
#75 LEU  QD2    79 ILE  QG2     5.50  1.00E+00 #sd
75 LEU  QD1    79 ILE  QD1     3.30  1.00E+00 #
#75 LEU  QD1    79 ILE  QG2     5.50  1.00E+00 #sdviaqd1
75 LEU  HG     79 ILE  QD1     5.50  1.00E+00 #sd

#------------ Main Chain ---------------------------- 
76 ASP-  HA      76 ASP- HN     3.3  #
76 ASP-  HA      77 SER HN     5.0  #
76  ASP-  HN    77  SER  HN    2.9 #
76  ASP-  HN    78  LEU  HN    5.0 #
76  ASP-  HN    79  ILE  HN    5.5 #sd
76  ASP-  HA    79  ILE  HN    5.0 #
76  ASP-  HA    79  ILE  HB    5.0 #3.3to5.0
76  ASP-  HA    80  SER  HN    5.5 # vw
#------------ Side Chain ---------------------------- 
76 ASP- HA     79 ILE  QG2     5.00  1.00E+00 #
76 ASP- HA     79 ILE  QD1     5.00  1.00E+00 #

#------------ Main Chain ---------------------------- 
77 SER  HA      77 SER HN     3.3  #
#77 SER  HA      78 LEU HN     5.5  #
77  SER  HN    78  LEU  HN    2.9 # 
77  SER  HN    79  ILE  HN    5.0 #
77  SER  HN    80  SER  HN    5.0 #
77  SER  HA    80  SER  HN    5.0 #
77  SER  HA    80  SER  QB    3.3 #
77  SER  HA    81  GLU-  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
78 LEU  HA      78 LEU HN     3.3  #>3.3
#78 LEU  HA      79 ILE HN     5.5  #sd
78  LEU  HN    79  ILE  HN    2.9 #
78  LEU  HN    80  SER  HN    5.0 #
78  LEU  HN    81  GLU-  HN    5.0 #
78  LEU  HA    81  GLU-  HN    5.0 #
78  LEU  HA    81  GLU-  QB    3.3 #
78  LEU  HA    82  ALA  HN    5.0 #
#-- Side Chain AIss=>qd1=0.82/26.0;qd2=0.88/22.5)---------------------------- 

#------------ Main Chain ---------------------------- 
79 ILE  HA      79 ILE HN     3.3  #
#79 ILE  HA      80 SER HN      5.0 #
79  ILE  HN    80  SER  HN    2.9 #
79  ILE  HN    81  GLU-  HN    5.0 #
79  ILE  HN    82  ALA  HN    5.0 #
79  ILE  HA    82  ALA  HN    5.0 #
79  ILE  HA    82  ALA  QB    3.3 #
79  ILE  HA    83  GLU-  HN    5.0 #
#------------ Side Chain ---------------------------- 
#79 ILE  QG2    83 GLU- HA      5.50  1.00E+00 # #sd
#79 ILE  QG2    83 GLU- HB2     5.50  1.00E+00 # #sd
#79 ILE  QG2    83 GLU- HB3     5.50  1.00E+00 # #sd
79 ILE  QG2    83 GLU- HG2     5.00  1.00E+00 # # Jul-4
79 ILE  QG2    83 GLU- HG3     5.50  1.00E+00 # # Jul-4

#------------ Main Chain ---------------------------- 
#80 SER  HA      80 SER HN      3.3# ? # overlapped with 77 ha
80 SER  HA      81 GLU- HN     5.0  # >3.3 overlapped with 77 ha
80  SER  HN    81  GLU-  HN    2.9 #
80  SER  HN    82  ALA  HN    5.0 #
80  SER  HN    83  GLU-  HN    5.0 #
80  SER  HA    83  GLU-  HN    5.0 #
80  SER  HA    83  GLU-  HB2   5.0 #sd&ov
80  SER  HA    83  GLU-  HB3   5.0 #sd&ov
80  SER  HA    84  THR  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
81 GLU-  HA      81 GLU- HN     3.3  #
81 GLU-  HA      82 ALA HN     5.0  # <5.0
81  GLU-  HN    82  ALA  HN    2.9 #
81  GLU-  HN    83  GLU-  HN    5.0 #
81  GLU-  HN    84  THR  HN    5.0 #
81  GLU-  HA    84  THR  HN    5.0 #
81  GLU-  HA    84  THR  HB    3.3 #
81  GLU-  HA    85  ARG+  HN    5.5 #
#------------ Side Chain ---------------------------- 
81  GLU-  HG2    84  THR  HB    5.00 #
81  GLU-  HG3    84  THR  HB    5.00 #
81  GLU-  HG2    84  THR  QG2   5.00 #
81  GLU-  HG3    84  THR  QG2   5.00 #

#------------ Main Chain ---------------------------- 
82 ALA   HA      82 ALA HN     3.3  #
82 ALA   HA      83 GLU- HN     5.0  # <5.0
82  ALA  HN    83  GLU-  HN    2.9 #
82  ALA  HN    84  THR  HN    5.0 #
82  ALA  HN    85  ARG+  HN    5.0 #
82  ALA  HA    85  ARG+  HN    5.0  #              
82  ALA  HA    85  ARG+  QB    3.3 #
82  ALA  HA    86  GLY  HN    5.0 # added new
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
83 GLU-  HA      83 GLU- HN     3.3  #
83 GLU-  HN    86 GLY HN     5.50  ##  
83 GLU-  HA      84 THR HN     5.0  #3.3maybe
83  GLU-  HN    84  THR  HN    2.9 #
83  GLU-  HN    85  ARG+  HN    5.5 #
83  GLU-  HA    85  ARG+  HN    5.0 #
83  GLU-  HA    86  GLY  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
84 THR  HA     84 THR  HN     2.7  #
84 THR  HA     85 ARG+ HN     3.8  #sd,3.3really
84 THR  HN     85 ARG+ HN     3.3 #4dseesstrong
84 THR  HN     86 GLY  HN     3.80  ##sd 
84 THR  HA     86 GLY  HN     3.80  ##3d  
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
 85 ARG+ HA     85 ARG+ HN      2.7  #
 85 ARG+ HN     85 ARG+ QD      5.0  #3d
 85 ARG+ HN     86 GLY  HA2     5.00  ##3d
 85 ARG+ HN     86 GLY  HN      2.90  ##from 3.3
 85 ARG+ HN     87 ILE  HN      5.50  ##
 85 ARG+ HA     86 GLY  HN      3.3  #sd,from 3.8
 85 ARG+ QD     86 GLY  HN      5.0  #3d

################################################
#~~~~~~~~~~~~~LOOP-IV (86-106)~~~~~~~~~~~
# Residues I87-T88-G89-Y90 form b-turn type I' or II
# probably small hairpin with TWO H-bondsCO87-HN90/HN87-CO90
# 3_10 helix by residues ~97-104 (define better!)
#
#
################################################
#86 maybe phi>0
 86 GLY  HA1    86 GLY  HN      2.7  #
 86 GLY  HA2    86 GLY  HN      2.7  # 
 86 GLY  HN     87 ILE  HN      5.0  #3.3?sd
 86 GLY  HA1    87 ILE  HN      3.8  #2.7?sd,
 86 GLY  HA2    87 ILE  HN      3.8  #2.7?sd,

 87 ILE  HA     87 ILE  HN      3.3  #
 87 ILE  HA     88 THR  HN      2.7  #
 87 ILE  HN     88 THR  HN      5.0  #4d
 87 ILE  HN     90 TYR  HN      5.50  ##
 87 ILE  HN     90 TYR  HD1     5.50  #3d
 87 ILE  HN     90 TYR  HB2     5.00  #3d<
 87 ILE  HN     90 TYR  HB3     5.50  #3d>
 87 ILE  QG2	90 TYR  HN      3.80#<4d
 87 ILE  QD1	90 TYR  HN      5.50#<4d     

 88 THR  HA     88 THR  HN      3.3  #
 88 THR  HA     89 GLY  HN      3.8  #sdviaqg2
 88 THR  HN     89 GLY  HN      5.5  #
 88 THR  HN     90 TYR  HN      5.50  ##
 88 THR  HA     90 TYR  HN      5.00  ##

 89 GLY  HA1    89 GLY  HN      3.3  # >3.3
 89 GLY  HA2    89 GLY  HN      3.3  # >3.3
 89 GLY  HA1    90 TYR  HN      3.8  #3d,
 89 GLY  HA2    90 TYR  HN      3.8  #3d,
 89 GLY  HN     90 TYR  HN      3.30 ##maybe2.9,from 3.8

 90 TYR  HD1    91 ASN HN     3.3  #
 90 TYR  HE1    91 ASN HN     5.5  #
 90 TYR  HA     90 TYR HN     3.3  #maybe2.9
 90 TYR  HN     90 TYR HD1     3.3  #
 90 TYR  HA     91 ASN HN     3.3  #
 90 TYR  HN     91 ASN HN     5.50  #maybe3.8
 90 TYR  HD1    92 PRO  HA      5.50  1.00E+00 # # Jul-4
 90 TYR  HD1    92 PRO  HB2     5.50  1.00E+00 # 
 90 TYR  HD1    92 PRO  QG      5.50  1.00E+00 # # Jul-4
 90 TYR  HE1    92 PRO  HA      3.30  1.00E+00 #
 90 TYR  HE1    92 PRO  HB2     3.30  1.00E+00 # # Jul-4
 90 TYR  HE1    92 PRO  HB3     5.00  1.00E+00 # # Jul-4
 90 TYR  HE1    92 PRO  QG      3.80  1.00E+00 # # Jul-4

 90 TYR  HD1    97 LEU  QD2    5.50  1.00E+00 # # Jul-4
 90 TYR  HE1    97 LEU  QD2    5.50  1.00E+00 # # Jul-4
 90 TYR  HD1    97 LEU  QD1    3.30  1.00E+00 # # Jul-4
 90 TYR  HE1    97 LEU  QD1    3.30  1.00E+00 # # Jul-4
 90 TYR  HE1    97 LEU  HN     5.0   1.00E+00 # # 3d
 90 TYR  HD1    97 LEU  HA    5.50  1.00E+00 # #
 90 TYR  HE1    97 LEU  HA    5.00  1.00E+00 # # 

 90 TYR  HD1    100 GLN HE22    5.00  1.00E+00 # #3d
 90 TYR  HD1    100 GLN HE21    5.50  1.00E+00 # #3d
 90 TYR  HE1    100 GLN HE22    3.0  1.00E+00 # #3d
 90 TYR  HE1    100 GLN HE21    3.3  1.00E+00 # #3d

#$$$$$$$$---PRO92 is TRANS---$$$$$$$#
 91 ASN  HA     91 ASN  HN     5.5  #
# 91 ASN  HN     91 ASN  HD21    5.5  #3d,sd
# 91 ASN  HN     91 ASN  HD22    5.5  #3d,sd
 91 ASN  HA     91 ASN  HD21    5.0  #3d
 91 ASN  HA     91 ASN  HD22    5.5  #3d,sd
 91 ASN  HB2    91 ASN  HD21    3.8  #3d,sd
 91 ASN  HB3    91 ASN  HD21    3.8  #3d,sd
 91 ASN  HB2    91 ASN  HD22    5.0  #3d,sd
 91 ASN  HB3    91 ASN  HD22    5.0  #3d,sd
 91 ASN  HA     92 PRO  HD2    3.30  1.00E+00 # # Jul-4
 91 ASN  HA     92 PRO  HD3    3.30  1.00E+00 # # Jul-4
 91 ASN  HA     92 PRO  QB     5.50  1.00E+00 # # Jul-4
 91 ASN  HA     92 PRO  QG     5.00  1.00E+00 # # Jul-43.3to5.0

 91 ASN  HA    93 LEU  HN     3.80  #3d
 91 ASN  HB2   93 LEU  HN     5.00  #<
 91 ASN  HB3   93 LEU  HN     5.50  #>
 91 ASN  HD22  93 LEU  HN     5.00  #

 91 ASN  HN    94 ALA  QB     5.00  ##
 91 ASN  HA    94 ALA  QB     5.50  ##
 91 ASN  HB2   94 ALA  HN     5.00  #<
 91 ASN  HB3   94 ALA  HN     5.50  #>
 91 ASN  HB2   94 ALA  QB     3.30  ##
 91 ASN  HB3   94 ALA  QB     5.00  ##
 91 ASN  HD22  94 ALA  HN     5.50  #

 91 ASN  HN	100 GLN HE22    5.00  1.00E+00 # #3d
# 91 ASN  HN	100 GLN HE21    5.50  1.00E+00 # #3d ,vvw
    
# 91 ASN  HN    93 LEU  QD1    5.0  #3d,sd
 91 ASN  HD21  93 LEU  QD1    5.0  #3d
 91 ASN  HD22  93 LEU  QD1    5.0  #3d

# 91 ASN  HN    109 LEU  QD2    5.5  #3d,sd

 92 PRO  HA     93 LEU  HN     5.0  #3d,sd
 92 PRO  HD2    93 LEU  HN     3.8  #3d
 92 PRO  HD3    93 LEU  HN     3.8  #3d

 92 PRO  HA     94 ALA  HN     3.80  ##
 92 PRO  HA     100 GLN HE22   5.5#3D      
 92 PRO  HA	100 GLN HE21   5.5#3D 

#-----L93(AIss=>qd1=0.99/25;qd2=0.92/22.7)nonoesdetected---
 93 LEU  HA     93 LEU  HN     3.3  #
 93 LEU  HA     94 ALA  HN     3.8  #
 93 LEU  HN     94 ALA  HN     2.70  ##
 93 LEU  HA     95 GLY  HN     5.00  ##3d,from4dis5.0
 93 LEU  HN     95 GLY  HN     5.00  ##3d
 93 LEU  QD1    94 ALA  HN     5.00  1.00E+00 # # Jul-4
 93 LEU  QD1    95 GLY  HN     5.50  1.00E+00 # # Jul-4
 93 LEU  QD2    94 ALA  HN     5.00  1.00E+00 # # Jul-4
 93 LEU  QD2    95 GLY  HN     5.50  1.00E+00 # # Jul-4
 93 LEU  QD1	100 GLN HE22   5.5#3D    
 93 LEU  QD1	100 GLN HE21   5.5#3D

 94 ALA  HA     94 ALA  HN     3.3  #
 94 ALA  HA     95 GLY  HN     3.80  ##
 94 ALA  HN     95 GLY  HN     3.30  ##from2.9
#94 ALA  HN     100 GLN HE22   5.5#3d,vvw

 94 ALA  QB     100 GLN HE22   3.3#3D
 94 ALA  QB     100 GLN HE21   5.0#3D
      
 95 GLY  HN     96 PRO  HD2    3.30  #3d
 95 GLY  HN     96 PRO  HD3    3.30  #3d
 95 GLY  HA1    95 GLY  HN     3.3  #
 95 GLY  HA2    95 GLY  HN     3.3  #
 95 GLY  HA1    96 PRO  HD2    3.30  1.00E+00 # # Jul-4
 95 GLY  HA2    96 PRO  HD2    3.30  1.00E+00 # # Jul-4
 95 GLY  HA1    96 PRO  HD3    5.00  1.00E+00 # # Jul-4
# 95 GLY  HN     100 GLN HE22   5.5#3d,sdviaqb94

#PRO96 IS TRANS
 96 PRO  HA     97 LEU  HN     3.30#
 96 PRO  HA     98 ARG+  HN    5.0#
# 96 PRO  QG    99 VAL  HA     5.50  1.00E+00 #sd
 96 PRO  HD3    99 VAL  HB     5.50  1.00E+00 #
 96 PRO  QG     99 VAL  HB     5.00  1.00E+00 # # Jul-4overlap
 96 PRO  HB2    99 VAL  QG2    3.80  1.00E+00 #>
 96 PRO  HB3    99 VAL  QG2    3.30  1.00E+00 #<
 96 PRO  HD2    99 VAL  QG2    5.50  1.00E+00 #>
 96 PRO  HD3    99 VAL  QG2    5.00  1.00E+00 #<
 96 PRO  QG     99 VAL  QG2    2.90  1.00E+00 #
# 96 PRO  HA     99 VAL  QG1    5.00  1.00E+00 #sd
 96 PRO  HB3    99 VAL  QG1    5.50  1.00E+00 #
 96 PRO  HD3    99 VAL  QG1    5.00  1.00E+00 #
 96 PRO  QG     99 VAL  QG1    5.00  1.00E+00 #

#-----L97(REss=>qd1=0.75/24.3.4;qd2=0.85/26.4)----
 97 LEU  HA     97 LEU HN     5.5  #
 97 LEU  HA     98 ARG+ HN    3.8 #3d
 97 LEU  HN     98 ARG+ HN    5.00 #3d
 97 LEU  QD1   101 ALA  QB    5.00  1.00E+00 #
 97 LEU  QD2   101 ALA  QB    5.50  1.00E+00 #
 97 LEU  HA    100 GLN HN     5.50 #vvw 
 97 LEU  HA    100 GLN HE22     5.50 #OV,COULD BE 92HA
 97 LEU  HA    100 GLN HE21     5.50 #OV,COULD BE 92HA

 98 ARG+ HA     98 ARG+ HN      3.3  #
 98 ARG+ HA     99 VAL HN       5.0  #
 98 ARG+ HN     99 VAL HN       2.90 #3.3on3d
 98 ARG+ HA    100 GLN HN       5.50 #
 98 ARG+ HN    100 GLN HN       5.50 ##maybe5.5/3d
 98 ARG+ HA    101 ALA  HN      5.00  1.00E+00 #3d
 98 ARG+ HA    101 ALA  QB      3.30  1.00E+00 #
 98 ARG+ QB     99 VAL  QG2     5.50  1.00E+00 #sd<
#D 98 ARG+ QB     99 VAL  QG1     5.50  1.00E+00 #>sd
 98 ARG+ QB    101 ALA  QB      5.50  1.00E+00 #
 98 ARG+ QG     99 VAL  QG2     3.30  1.00E+00 #
# 98 ARG+ QG     99 VAL  QG1     5.50  1.00E+00 #sd

#-----V99(REss=>qg1=1.07/20.9;qg2=1.09/22.4)----
 99 VAL  HA     99 VAL HN     5.0  #
 99 VAL  HA    100 GLN HN     3.8  #
 99 VAL  HN    100 GLN HN     2.70  ##
 99 VAL  HA    101 ALA HN     5.50  #vvw
 99 VAL  HN    101 ALA HN     5.00  ##
 99 VAL  HN    102 ASN HN     5.50  ##
 99 VAL  HA    102 ASN HN     5.50  #vvw
 99 VAL  HA    102 ASN QB     5.50  #vvw
 99 VAL  HN     99 VAL QG2    3.80  #<
# 99 VAL  HN     99 VAL QG1    3.80  #>
 99 VAL  HA     99 VAL QG2    3.80  #<
 99 VAL  HA     99 VAL QG1    3.80  #>
# 99 VAL  QG2   100 GLN HN     5.00  ##>
 99 VAL  QG1   100 GLN HN     3.80  ##<
 99 VAL  HA     102 ASN  HD21   5.00  ##
 99 VAL  HA     102 ASN  HD22   5.00  ##
 99 VAL  QQG    102 ASN  HD21   5.50  ##
 99 VAL  QQG    102 ASN  HD22   5.50  ##

100 GLN  HA    100 GLN HN     3.3  #
100 GLN  HA    101 ALA HN    3.80  #3d
100 GLN  HN    101 ALA HN    2.90  ##
100 GLN  HA    102 ASN HN    5.50  #3d
100 GLN  HN    102 ASN HN    5.50  ##
100 GLN  HA    103 ASN HN    5.00  #3d
100 GLN  HN    103 ASN HN    5.50  ##

101 ALA  HA    101 ALA HN     5.0  #
101 ALA  HA    102 ASN HN     5.0  #
101 ALA  HN    102 ASN HN    2.90  ##
101 ALA  HA    103 ASN HN    3.80  ##
101 ALA  HN    103 ASN HN    5.00  ##

102 ASN  HA    102 ASN HN     5.0  #
#102 ASN  HA    103 ASN HN     5.5  #
102 ASN  HN    103 ASN HN     2.90  ##
#102 ASN  HA    105 GLN HN     5.5  #vvw


#$$$$$$$$---PRO104 is TRANS---$$$$$$$#
103 ASN  HA    103 ASN HN     5.0  #
103 ASN  HA    104 PRO HD2    3.3  #
103 ASN  HA    104 PRO HD3    3.3  #
103 ASN  HA    104 PRO QG     5.0  #
103 ASN  HA    105 GLN HN     5.0  #
103 ASN  HN    105 GLN HN     5.5  #vvw
103 ASN  HA    105 GLN QG     5.5  #
103 ASN  HN    104 PRO HD2    5.0  #

103 ASN  HN    106 GLN HG2    5.5  #
103 ASN  HB2   106 GLN HG2    5.0  #
103 ASN  HB3   106 GLN HG2    5.5  #
103 ASN  HB2   106 GLN HG3    5.5  #
103 ASN  HB3   106 GLN HG3    5.5  #
103 ASN  HD21  106 GLN HG2    5.5  #
103 ASN  HD21  106 GLN HG3    5.5  #
103 ASN  HD22  106 GLN HG2    5.5  #
103 ASN  HD22  106 GLN HG3    5.5  #

104 PRO  HA    105 GLN HN     5.0  #
104 PRO  HD2   105 GLN HN     5.0  #
104 PRO  HD3   105 GLN HN     3.3  #
104 PRO  HA    106 GLN HN     5.0  #3d,

105 GLN  HA    105 GLN HN     3.3  #
105 GLN  HA    106 GLN HN     3.8  #sd3.3to3.8
105 GLN  HB2   106 GLN HN    5.0 #3d,sd
105 GLN  HB3   106 GLN HN    3.8 #3d,sd
105 GLN  HN    106 GLN HN    2.90  ##
105 GLN  HN    107 GLN HN     5.5  #vvw

106 GLN  HA    106 GLN HN     3.3  # >3.3
106 GLN  HN    107 GLN HN     5.0  #maybe3.3
106 GLN  HA    107 GLN HN     2.9  #maybe29,from 3.3
106 GLN  HA    108 GLY HN     5.0 #   
106 GLN  HA    109 LEU HN     5.0  #

#106 GLN  HN    109 LEU QD1    5.5  #sdviaha
#106 GLN  HA    109 LEU QD1    5.5  #sd
#106 GLN  HA    109 LEU QD2    5.5  #sd
#106 GLN  HG2   109 LEU QD1    5.5  #sdviaNH2
#106 GLN  HG3   109 LEU QD1    5.5  #sdviaNH2
106 GLN  HE21  109 LEU HB2    5.5  #
106 GLN  HE22  109 LEU HB2    5.0  #
106 GLN  HE21  109 LEU QD1    3.8  #
106 GLN  HE22  109 LEU QD1    3.8  #
106 GLN  HE21  109 LEU QD2    5.0  #
106 GLN  HE22  109 LEU QD2    5.0  #

#5&5-5&5-5&5-5&5-5&5-5&5-5&5-5&5-5&5-5&5-5&5-5&5%
#~~~~~~~~~~~~~HELIX-V (107-123)~~~~~~~~~~~
################################################
#Q106 may N-cap NH 109,CS fine, but check Cb.
#107 is helical, but 106 not clear yet
#------------ H-bonds ------------------
107  GLN  O    111  ARG+  HN    2.4
107  GLN  O    111  ARG+  N    3.2
108  GLY  O    112  GLU-  HN    2.4
108  GLY  O    112  GLU-  N    3.2
109  LEU  O    113  TYR  HN    2.4 #
109  LEU  O    113  TYR  N    3.2 #
110  ARG+  O    114  GLN  HN    2.4 #
110  ARG+  O    114  GLN  N    3.2 #
111  ARG+  O    115  GLN  HN    2.4 #
111  ARG+  O    115  GLN  N    3.2 #
112  GLU-  O    116  LEU  HN    2.4 #
112  GLU-  O    116  LEU  N    3.2 #
113  TYR  O    117  TRP  HN    2.4
113  TYR  O    117  TRP  N    3.2
114  GLN  O    118  LEU  HN    2.4 #
114  GLN  O    118  LEU  N    3.2 #
115  GLN  O    119  ALA  HN    2.4
115  GLN  O    119  ALA  N    3.2
116  LEU  O    120  ALA  HN    2.4 #
116  LEU  O    120  ALA  N    3.2 #
117  TRP  O    121  PHE  HN    2.4 #
117  TRP  O    121  PHE  N    3.2 #
118  LEU  O    122  ALA  HN    2.4
118  LEU  O    122  ALA  N    3.2
119  ALA  O    123  ALA  HN    2.4
119  ALA  O    123  ALA  N    3.2
#120  ALA  O    124  LEU  HN    2.4
#120  ALA  O    124  LEU  N     3.2
#------------ Main Chain ---------------------------- 
107  GLN  HA      107  GLN HN     3.3  #
107  GLN  HA      108 GLY  HN     5.5  #
107  GLN  HN    108  GLY   HN    3.3 #was 2.9
107  GLN  HN    109  LEU   HN    5.0 #
107  GLN  HA    109  LEU   HN    5.0 #
107  GLN  HN    110  ARG+  HN    5.0 #
107  GLN  HA    110  ARG+  HN    5.0 #
107  GLN  HA    110  ARG+  QB    3.3 #
107  GLN  HA    111  ARG+  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
108  GLY  HA1      108  GLY HN     3.3  #
108  GLY  HA2      108  GLY HN     5.0  #
108  GLY  HN    109  LEU  HN    2.9 #
108  GLY  HA1    109  LEU  HN    5.0 #
108  GLY  HA2    109  LEU  HN    5.0 #
108  GLY  HN    110  ARG+  HN    5.0 #
108  GLY  HN    111  ARG+  HN    5.5 # sk:7/9
#108  GLY  QA    111  ARG+  HN    5.0 # not present
108  GLY  QA    111  ARG+  QB    5.5 # sk:7/9
108  GLY  QA    112  GLU-  HN    5.5 # sk:7/9
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
109  LEU  HA      109  LEU HN     3.3  #>3.3
109  LEU  HA     110  ARG+ HN     5.5  #
109  LEU  HN    110  ARG+  HN    2.9 #
109  LEU  HN    111  ARG+  HN    5.0 #
109  LEU  HN    112  GLU-  HN    5.5 # sk:7/9
109  LEU  HA    112  GLU-  HN    5.0 #
109  LEU  HA    112  GLU-  QB    3.3 #
#109  LEU  HA    113  TYR  HN    5.0 # not present
#-------Side Chain (AIss=>0.98/27.2;qd2=0.81/23.1)------- 
109 LEU  QD2   112 GLU- HG2     3.80  1.00E+00 #sd
109 LEU  QD2   112 GLU- HG3     3.80  1.00E+00 #sd
109 LEU  QD2   112 GLU- QB      5.00  1.00E+00 # # Jul-4

#------------ Main Chain ---------------------------- 
110  ARG+  HA      110  ARG+ HN     5.0  #
110  ARG+  HA      111  ARG+ HN    5.5  #<5.5
110  ARG+  HN    111  ARG+  HN    2.9 #
110  ARG+  HN    112  GLU-  HN    5.0 #
110  ARG+  HN    113  TYR  HN    5.5 # sk:7/9
110  ARG+  HA    113  TYR  HN    5.0 #
#110  ARG+  HA    113  TYR  HB    3.3 # not present 113 BETAS ARE WEAK
#110  ARG+  HA    114  GLN  HN    5.0 # not present
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
111  ARG+  HA      111  ARG+ HN    5.0  #
111  ARG+  HA      112  GLU- HN     5.5  #
111  ARG+  HN    112  GLU-  HN    2.9 #
111  ARG+  HN    113  TYR  HN    5.0 # sk:7/9, to 5.0rco
111  ARG+  HN    114  GLN  HN    5.5 # sk:7/9
111  ARG+  HA    114  GLN  HN    5.0 #
111  ARG+  HA    114  GLN  QB    3.3 #
111  ARG+  HA    115  GLN  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
112  GLU-  HA      112  GLU- HN     5.0  #
112  GLU-  HA      113  TYR HN     5.0  #
112  GLU-  HN    113  TYR  HN    2.9 #
112  GLU-  HN    114  GLN  HN    5.0 #
112  GLU-  HN    115  GLN  HN    5.5 # sk:7/9
112  GLU-  HA    115  GLN  HN    5.0 #
112  GLU-  HA    115  GLN  QB    3.3 #
112  GLU-  HA    116  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
113  TYR  HN    114  GLN  HN    2.9 #
113  TYR  HA      113  TYR HN     5.0  #
113  TYR  HA      114  GLN HN     5.5  #
113  TYR  HN    115  GLN  HN    5.0 #
113  TYR  HN    116  LEU  HN    5.5 # sk:7/9
113  TYR  HA    116  LEU  HN    5.0 #
113  TYR  HA    116  LEU  QB    5.0 # WEAK
113  TYR  HA    117  TRP  HN    5.5 # vw
#------------ Side Chain ---------------------------- 
113 TYR  HA    116 LEU  QD1     5.00  1.00E+00 #<
113 TYR  HA    116 LEU  QD2     5.50  1.00E+00 #>sd
113 TYR  HD1   113 TYR  HA      3.30  1.00E+00 # #@
113 TYR  HD1   113 TYR  QB      3.30  1.00E+00 # 2d
113 TYR  HD1   117  TRP  HD1    5.50 #2d
113 TYR  HE1   117  TRP  HD1    3.3  #2d,maybe2.9
113 TYR  HE1   117  TRP  QB     5.0  #2d,notquite
113 TYR  HD1   117  TRP  QB     5.0  #2d,notquite

#------------ Main Chain ---------------------------- 
114  GLN  HA      114  GLN HN     5.5  # VW plane
114  GLN  HA      115  GLN HN     5.0  #
114  GLN  HN    115  GLN  HN    2.9 #
114  GLN  HN    116  LEU  HN    5.0 #
114  GLN  HN    117  TRP  HN    5.5 # sk:7/9
114  GLN  HA    117  TRP  HN    5.0 #
#114  GLN  HA    117  TRP  HB    3.3 # BETAS OF W117 NOT FOUND
#114  GLN  HA    118  LEU  HN    5.0 # not present

#------------ Main Chain ---------------------------- 
115  GLN  HA      115  GLN HN     3.3  #
115  GLN  HA      116  LEU HN     5.0  #
115  GLN  HN    116  LEU  HN    2.9 #
115  GLN  HN    117  TRP  HN    5.0 #
115  GLN  HN    118  LEU  HN    5.5 # sk:7/9
115  GLN  HA    118  LEU  HN    5.0 #
#115  GLN  HA    118  LEU  HB    3.3 # not present
115  GLN  HA    119  ALA  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
116  LEU  HA      116  LEU HN     5.0  #
116  LEU  HA     117  TRP HN     5.5  #
116  LEU  HN    117  TRP  HN    3.3 # sk:7/9
116  LEU  HN    118  LEU  HN    5.0 #
116  LEU  HN    119  ALA  HN    5.0 #
116  LEU  HA    119  ALA  HN    5.0 # vw
116  LEU  HA    119  ALA  QB    3.3 #
116  LEU  HA    120  ALA  HN    5.0 # vw
#-- Side Chain (AIss=>qd1:0.72/26.3;qd2:0.79/23.3---- 
#116  LEU  QD1    119  ALA  QB    5.5 #sd
#116  LEU  HG     119  ALA  QB    3.3 #no

#------------ Main Chain ---------------------------- 
#117  TRP  HA      117  TRP HN     # none
117  TRP  HN    118  LEU  HN    3.3 # sk:7/9
#117  TRP  HA    118  LEU  HN    5 # not present, 117Ha is on the edge & weak
117  TRP  HN    119  ALA  HN    5.0 #
117  TRP  HN    120  ALA  HN    5.5 #sd
#117  TRP  HA    120  ALA  HN    5.0 # not present
117  TRP  HA    120  ALA  QB    5.0 #ov
#117  TRP  HA    121  PHE  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
117 TRP  HE3   118 LEU  HG      5.0  1.00E+00 #
117 TRP  HE3   118 LEU  QD1     5.5  1.00E+00 # # Jul-4 sk:7/9
117 TRP  HE3   118 LEU  QD2     3.30  1.00E+00 # # Jul-4
117 TRP  HZ3   118 LEU  QD2     5.00  1.00E+00 #

117  TRP  HZ2   121  PHE  HZ    5.00 #2d ov
117  TRP  HE3   121  PHE  HD1    5.00 #2d
117  TRP  HE3   121  PHE  HE1    5.00 #2d
117  TRP  HZ2   121  PHE  HE1    5.00 #2d

#------------ Main Chain ---------------------------- 
118  LEU  HA      118  LEU HN     5.0  #
118  LEU  HA      119  ALA HN     5.0  #
118  LEU  HN    119  ALA  HN    2.9 #
118  LEU  HN    120  ALA  HN    5.0 #
118  LEU  HN    121  PHE  HN    5.5 # sk:7/9
118  LEU  HA    121  PHE  HN    5.5 # vw
#118  LEU  HA    121  PHE  QB    3.3 # not present
#118  LEU  HA    122  ALA  HN    5.0 # not present
#------Side Chain (AIss=>qd1=1.16/26.5;qd2=1.20/24.9)------ 
118 LEU  QD2   121 PHE  HD1     5.50  1.00E+00 #
118 LEU  HA    121 PHE  HD1     5.50  1.00E+00 #

#------------ Main Chain ---------------------------- 
119  ALA  HA      119  ALA HN     3.3  #
119  ALA  HA      120  ALA HN     5.5  #overlapped
119  ALA  HN    120  ALA  HN    2.9 #
119  ALA  HN    121  PHE  HN    5.0 #
119  ALA  HN    122  ALA  HN    5.0 #
119  ALA  HA    122  ALA  HN    5.0 #
119  ALA  HA    122  ALA  QB    3.8 # OVERLAP
119  ALA  HA    123  ALA  HN    5.5 #3d

#------------ Side Chain ---------------------------- 
119  ALA  QB    120  ALA  HA    5.5 #
119  ALA  QB    120  ALA  QB    5.0 #
#------------ Main Chain ---------------------------- 
120  ALA  HA      120  ALA HN     5.0  #
120  ALA  HN    121  PHE  HN    2.9 #
#120  ALA  HA    121  PHE  HN    5 # not present
120  ALA  HN    122  ALA  HN    5.0 #
120  ALA  HA    123  ALA  QB    3.3 #5.0to3.3
120  ALA  HA    123  ALA  HN    5.00 #3d
#120  ALA  HA    124  LEU HN    ##not present
#------------ Side Chain ---------------------------- 
120  ALA  QB    123  ALA  QB    5.0 #sd?

#------------ Main Chain ---------------------------- 
121  PHE  HA      121  PHE HN     5.0  #
121  PHE  HA      122  ALA HN     5.5  #
121  PHE  HN      123  ALA HN     5.00  ##sd
121  PHE  HA      123  ALA HN     5.00  ##
121  PHE  HN      124  LEU HN     5.50  ##
#121  PHE  HA      124  LEU HB   #not present
121  PHE  HA      124  LEU HN     5.00  #3d
121  PHE  HN    122  ALA  HN    2.9 #
#------------ Side Chain ---------------------------- 
121  PHE  HA    124 LEU  HG    5.00  1.00E+00 # # Jul-4
121  PHE  HA    124 LEU  QD1    3.30  1.00E+00 #<
121  PHE  HA    124 LEU  QD2    5.00  1.00E+00 #>sd
121  PHE  HD1   124 LEU  QD1    3.30  1.00E+00
121  PHE  HE1    124 LEU  QD1    5.50  1.00E+00 # # Jul-4
121  PHE  QB    124 LEU  QD1    5.50  1.00E+00 # # Jul-4

#121  PHE  HZ   128 ALA  QB  3.30  # #only4d&quadnoise

#------------ Main Chain ---------------------------- 
122  ALA  HA      122  ALA HN     3.3  #
122  ALA  HA      123  ALA HN     3.3  #
122  ALA  HN      123  ALA HN     2.70  ##
122  ALA  HN      124  LEU HN     5.50  ##
122  ALA  QB      124  LEU HN     5.00  ##
122 ALA  HN       123  ALA HA     5.00  1.00E+00
#------------ Side Chain ---------------------------- 
#122  ALA  QB      124  LEU HN     5.50  #sd through Ha-Hn 122-124
#possible hydrophobic C_cap.
#122  ALA  HA      124  LEU HN expected by above, not assignable by over.
122 ALA  HA       127  SER QB     3.30  1.00E+00

#------------ Main Chain ---------------------------- 
123  ALA  HA      123  ALA HN     2.7  #
123  ALA  HA      124  LEU HN     3.3  #from 5.0
123  ALA  HN      124  LEU HN     2.7  #from 3.3
#------------ Side Chain ---------------------------- 
123  ALA  HN      124  LEU QD2    5.00  1.00E+00
#123  ALA  HA      124  LEU QD2    5.50  1.00E+00 #sd
123  ALA  QB      124  LEU QD2    5.00  1.00E+00 #sd
123  ALA  HN      124  LEU HG     5.0  #

#----------------------------------------------------------#
#--------------Interactions within DOMAIN N----------------#
#----------------------------------------------------------#

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~N-term [6-16] and OTHERS
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@


# 15 MET  QE     44 ALA  HA      5.00  1.00E+00 # ###3.3to5.0sd
 15 MET  QE     44 ALA  QB      3.80  1.00E+00 #sdviaqd123

# 15 MET  QE     48 PHE  HA      5.50  1.00E+00 #sdviahd1
# 15 MET  QE     48 PHE  HB2     5.50  1.00E+00 #sdviahd1
# 15 MET  HA     48 PHE  HD1     5.50  1.00E+00 # ###sdviahn

 15 MET  HN     48 PHE  HD1     5.00  1.00E+00 # ###3d
 15 MET  HB2    48 PHE  HD1     3.3  1.00E+00 # ###3d
 15 MET  HB3    48 PHE  HD1     3.3  1.00E+00 # ###3d
 15 MET  QG     48 PHE  HD1     3.3  1.00E+00 # ###3d
 15 MET  QE     48 PHE  HD1     3.3  1.00E+00 # ###3d

 15 MET  QE     48 PHE  HE1     3.3  1.00E+00 # ###3d
 15 MET  HB2    48 PHE  HE1     3.3  1.00E+00 # ###3d
 15 MET  HB3    48 PHE  HE1     3.3  1.00E+00 # ###3d
 15 MET  QG     48 PHE  HE1     3.3  1.00E+00 # ###3d
 15 MET  QE     48 PHE  HZ      5.00  1.00E+00 # ###

# 14 HIS+ HB3    51 THR   QG2     5.50  1.00E+00 # ###o,sd
 14 HIS+ HE1    51 THR   QG2     3.30  1.00E+00 # ###o,2d
# 14 HIS+ HE1    51 THR   HB      5.50  1.00E+00 # ###o
 14 HIS+ HD2    51 THR   QG2     5.50  1.00E+00 # ###o

 15 MET  QE     54 ASP- HA      5.50  1.00E+00 # 3d,sdviahb2/3
 15 MET  QE     54 ASP- HB2      5.00  1.00E+00 #3d>
 15 MET  QE     54 ASP- HB3      5.00  1.00E+00 #3d<

 15 MET  QE     58 LEU  QD2      3.30  1.00E+00 #= ###
 15 MET  QE     58 LEU  QD1      5.50  1.00E+00 #= sdvia20qd2
 15 MET  QE     58 LEU  HG       5.50  1.00E+00 # ###
# 15 MET  QE     58 LEU  HA       5.50  1.00E+00 # ###sd

#%1&2-1&2-1&2-1&2-1&2-1&2-1&2-1&2-1&2-1&2-1&2-1&2-%
#~~~~~~~~~~~~~HELIX I & II [17-28;33-48]~~~~~~~%
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 23 ILE  HA     40 THR  QG2     3.30  1.00E+00 # ###
# 23 ILE  QD1    40 THR  QG2     5.50  1.00E+00 #sdviaqg2
 23 ILE  QG2    40 THR  HB      5.50  1.00E+00 # ###
 23 ILE  QG2    40 THR  QG2     3.30  1.00E+00 # ###

# 23 ILE  HA     43 LEU  QQD     5.50  1.00E+00 # ###ov
# 23 ILE  HB     43 LEU  QQD     5.50  1.00E+00 #sdviaha
# 23 ILE  HG13   43 LEU  QQD     5.50  1.00E+00 # ###not on 4d
# 23 ILE  QD1    43 LEU  QQD     3.80  1.00E+00 # ###ov with 58,sd 
# 23 ILE  QG2    43 LEU  QQD     5.00  1.00E+00 # ###ov,sd

 23 ILE  QD1    44 ALA  HA      5.50  1.00E+00 # ###
# 23 ILE  HA     44 ALA  QB      5.50  1.00E+00 #sd
 23 ILE  HB     44 ALA  QB      5.50  1.00E+00 # ###
 23 ILE  HG12   44 ALA  QB      5.00  1.00E+00 # ###
 23 ILE  HG13   44 ALA  QB      5.00  1.00E+00 # ###
 23 ILE  QD1    44 ALA  QB      3.30  1.00E+00 # ###
 23 ILE  QG2    44 ALA  QB      3.80  1.00E+00 #sd23qd1

 23 ILE  QD1    48 PHE  HD1     5.00  1.00E+00 #2d
 23 ILE  QD1    48 PHE  HE1     5.00  1.00E+00 #2d

 26 GLU- QB     40 THR  HA      5.50  1.00E+00 # ###
 26 GLU- QB     40 THR  HB      5.50  1.00E+00 # ###
 26 GLU- QB     40 THR  QG2     3.80  1.00E+00 #sdviaqg
 26 GLU- QG     40 THR  HB      5.00  1.00E+00 # ###
 26 GLU- QG     40 THR  QG2     3.30  1.00E+00 # ###

# 27 VAL  QG1    37 PHE  HN      5.50  #sdviaha
 27 VAL  QG1    37 PHE  HA      3.80  1.00E+00 #<,sd
 27 VAL  QG2    37 PHE  HA      5.00  1.00E+00 #>
 27 VAL  QG1    37 PHE  HE1     5.00  1.00E+00 #>
 27 VAL  QG2    37 PHE  HE1     3.30  1.00E+00 #<
# 27 VAL  HB     37 PHE  HD1     5.50  1.00E+00 #sdviaqg
 27 VAL  QG1    37 PHE  HD1     3.30  1.00E+00 #=
 27 VAL  QG2    37 PHE  HD1     3.30  1.00E+00 #=

 27 VAL  HN     40 THR  QG2     5.50  #o
 27 VAL  HA     40 THR  QG2     5.00  #o3.3to5.0sdviaqg
 27 VAL  HB     40 THR  QG2     5.50  #sdviaqg
 27 VAL  QG2    40 THR  QG2     3.80  #sd<
 27 VAL  QG1    40 THR  QG2     5.00  #sd>
 27 VAL  QG2    40 THR  HB      3.80  #<
# 27 VAL  QG1    40 THR  HB      5.00  #>
# 27 VAL  QG2    40 THR  HA      5.00  #o,sdviaqg2
# 27 VAL  QG1    40 THR  HA      5.50  #o,sdviaqg2

# 27 VAL  QG1    41 ILE  QD1     5.00  1.00E+00#sdvia62,ov
 27 VAL  QG2    41 ILE  QD1     3.80  1.00E+00#sdvia62

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~LOOP I [29-32] & HELIX II [33-48] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

 30 ALA  HA     36 GLN  HB3     5.00  1.00E+00 # # july_8
 30 ALA  QB     36 GLN  HN      5.00  1.00E+00 #
# 30 ALA  QB     36 GLN  HA      5.50  1.00E+00 #sdviahb2/3
 30 ALA  QB     36 GLN  HB3     5.00  1.00E+00 #sdviaqg
 30 ALA  HA     36 GLN  HB2     5.00  1.00E+00 # # 3.3to5.0,sd?
 30 ALA  QB     36 GLN  HB2     5.00  1.00E+00 #sdviaqg
 30 ALA  HA     36 GLN  QG      5.00  1.00E+00 #
 30 ALA  QB     36 GLN  QG      3.30  1.00E+00 #

# 30 ALA  HA     37 PHE  HA      5.50  1.00E+00 #sdviaqb
 30 ALA  QB     37 PHE  HA      3.30  1.00E+00 #
 30 ALA  QB     37 PHE  HB2     5.50  1.00E+00 # #
 30 ALA  QB     37 PHE  HD1     5.00  1.00E+00 # #
 30 ALA  QB     37 PHE  HN      3.30  1.00E+00 # #
 30 ALA  QB     38 MET  HN      5.00  1.00E+00 # #

# 30 ALA  QB     40 THR  QG2     5.50  1.00E+00 #sd

# 27 VAL  HA     36 GLN  QG      5.00  1.00E+00 # # ?
# 27 VAL  HB     36 GLN  QG      3.30  1.00E+00 # # ?

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~LOOP I [29-32] & HELIX I [17-28] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@




#%1&3-1&3-1&3-1&3-1&3-1&3-1&3-1&3-1&3-1&3-1&3-1&3%
#~~~~~~~~~~~~~HELIX I & III [17-28;52-61]~~~~~~~%
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

# 17 MET  HA     61 TYR  HD1     5.00  1.00E+00 # ###=ha21
# 17 MET  HA     61 TYR  HE1     3.30  1.00E+00 # ###=ha21
 17 MET  QB     61 TYR  HE1     5.50  1.00E+00 # ###
 17 MET  QE     61 TYR  HD1     3.30  1.00E+00 # ###
 17 MET  QE     61 TYR  HE1     2.70  1.00E+00 # ###

# 20 LEU  QD2    55 LEU  QD1     5.50  1.00E+00 # #sdvia58
# 20 LEU  QD2    55 LEU  QD2     5.50  1.00E+00 # #sdvia58

# 20 LEU  QD1    54 ASP-  HB2    5.00  1.00E+00 #
# 20 LEU  QD1    54 ASP-  HB3    5.00  1.00E+00 #
# 20 LEU  QD2    54 ASP-  HB2    5.00  1.00E+00 #sdqe15
# 20 LEU  QD2    54 ASP-  HB3    5.00  1.00E+00 #sdqe15
  20 LEU  QD1    54 ASP-  QB     5.00  1.00E+00 #
  20 LEU  QD2    54 ASP-  QB     5.00  1.00E+00 #sdqe15

 20 LEU  QD1    58 LEU  HN      5.50  1.00E+00 #>
 20 LEU  QD2    58 LEU  HN      3.80  1.00E+00 #<
# 20 LEU  QD1    58 LEU  HA      3.30  1.00E+00 #=ha17
 20 LEU  QD2    58 LEU  HA      3.30  1.00E+00 #=ha17
# 20 LEU  QD2    58 LEU  HB2     5.50  1.00E+00 # ###sd
# 20 LEU  QD2    58 LEU  HB3     5.50  1.00E+00 # ###sd
# 20 LEU  QD1    58 LEU  HG      5.00  1.00E+00 #sd
# 20 LEU  QD1    58 LEU  QD1     5.00  1.00E+00 #checked,3.3to5.0,sd
# 20 LEU  QD1    58 LEU  QD2     5.50  1.00E+00 #checked,sd
 20 LEU  QD2    58 LEU  QD2     3.30  1.00E+00 #checked
 20 LEU  QD2    58 LEU  QD1     3.30  1.00E+00 #checked
# 20 LEU  HA     58 LEU  QD2     5.50  1.00E+00 # #sd
# 20 LEU  HB3    58 LEU  QD2     5.00  1.00E+00 # #sd
# 20 LEU  HG     58 LEU  QD2     5.00  1.00E+00 # #sd

 20 LEU  HG     61 TYR  HD1     5.50  1.00E+00 # # july_8
 20 LEU  HG     61 TYR  HE1     3.30  1.00E+00 # # july_8
# 20 LEU  QD1    61 TYR  HA      5.50  1.00E+00 #sd
# 20 LEU  QD2    61 TYR  HA      5.50  1.00E+00 #sd
# 20 LEU  QD1    61 TYR  HB2     5.50  1.00E+00 #>
 20 LEU  QD2    61 TYR  HB2     5.00  1.00E+00 # ###
# 20 LEU  QD1    61 TYR  HB3     5.50  1.00E+00 #>
 20 LEU  QD2    61 TYR  HB3     5.00  1.00E+00 # ###
 20 LEU  QD1    61 TYR  HD1     5.00  1.00E+00 #sdviaqd2
 20 LEU  QD2    61 TYR  HD1     2.70  1.00E+00 # ###
 20 LEU  QD1    61 TYR  HE1     5.00  1.00E+00 #sdviaqd2
 20 LEU  QD2    61 TYR  HE1     3.30  1.00E+00 # ###
# 20 LEU  QD1    61 TYR  HN      5.50  1.00E+00 #sd
# 20 LEU  QD2    61 TYR  HN      5.50  1.00E+00 #sd 

 21 GLN  HN     61 TYR  HE1     5.0 #3d 
# 22 ALA  HN     61 TYR  HE1     5.0 #3d , sd
 21 GLN  HA     61 TYR  HD1     5.00  1.00E+00 # ###=ha17
 21 GLN  HA     61 TYR  HE1     3.30  1.00E+00 # ###=ha17

 23 ILE  QD1    62 LEU  QD1     5.50  1.00E+00 # # ><2.7to3.3.sd?
 23 ILE  QG2    62 LEU  QD1     3.30  1.00E+00 # # <<2.7to3.3.sd?
# 23 ILE  QD1    62 LEU  QD2     5.50  1.00E+00 # # >>
 23 ILE  QG2    62 LEU  QD2     5.50  1.00E+00 # # <>

 24 LYS+ HA     61 TYR  HE1     5.00  1.00E+00 # # july_8
 24 LYS+ HB2    61 TYR  HE1     5.00  1.00E+00 # # july_8
 24 LYS+ HB3    61 TYR  HD1     5.50  1.00E+00 # # july_8
 24 LYS+ HB3    61 TYR  HE1     5.00  1.00E+00 # # july_8
 24 LYS+ QD     61 TYR  HD1     5.00  1.00E+00 # # july_8
 24 LYS+ QD     61 TYR  HE1     3.30  1.00E+00 # # july_8
 24 LYS+ QE     61 TYR  HD1     3.30  1.00E+00 # # july_8
 24 LYS+ QE     61 TYR  HE1     3.30  1.00E+00 # # july_8
 24 LYS+ QG     61 TYR  HD1     5.50  1.00E+00 # # july_8
 24 LYS+ QG     61 TYR  HE1     5.00  1.00E+00 # # july_8
 24 LYS+ HN     61 TYR  HE1     5.00  1.00E+00 # ###3d

 24 LYS+ HA     62 LEU  QD1     5.00  1.00E+00 #o 
 24 LYS+ HA     62 LEU  QD2     3.30  1.00E+00 #o 
 24 LYS+ HB3    62 LEU  QD2     5.00  1.00E+00 #o 
 24 LYS+ QG     62 LEU  QD2     3.80  1.00E+00 #sdviaha 
 24 LYS+ QD     62 LEU  QD2     3.80  1.00E+00 #sdviaha 

# 25 GLN  HN     61 TYR  HE1     5.0 #3d,sdviahn24

#27.qg1 overlaps 62.qd2

 27 VAL  QG1    62 LEU  QD1     3.30  1.00E+00 # #o/over
 27 VAL  QG1    62 LEU  QD2     5.00  1.00E+00 # #o/over
# 27 VAL  QG2    62 LEU  HA      5.50  1.00E+00 #over 
# 27 VAL  QG2    62 LEU  HG12    5.00  1.00E+00 # #o 
# 27 VAL  QG2    62 LEU  HG13    5.00  1.00E+00 # #o 
 27 VAL  QG2    62 LEU  QD1     3.30  1.00E+00 # #o/over 
 27 VAL  QG2    62 LEU  QD2     3.80  1.00E+00 # #o
 27 VAL  HB     62 LEU  QD2     5.00  1.00E+00 # #o

#%2&3-2&3-2&3-2&3-2&3-2&3-2&3-2&3-2&3-2&3-2&3-2&3-%
#~~~~~~~~~~~~~HELIX II & III [33-48;52-61]~~~~~~~~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

37 PHE  HD1    62 LEU  QD1     5.00  1.00E+00 # #o/over
37 PHE  HD1    62 LEU  QD2     5.00  1.00E+00 # #o/over
37 PHE  HE1    62 LEU  QD1     5.50  1.00E+00 # #o/over
37 PHE  HZ     62 LEU  QD1     5.00  1.00E+00 # #o/over

 41 ILE  QD1    58 LEU  QD1     5.00  1.00E+00 #
# 41 ILE  QD1    58 LEU  QD2     5.00  1.00E+00 #ov,sd?
 41 ILE  QG2    58 LEU  QD1     5.00  1.00E+00 #
 41 ILE  QG2    58 LEU  QD2     3.30  1.00E+00 #ov

 44 ALA  QB     58 LEU  QD2     5.00  1.00E+00 #
 44 ALA  QB     58 LEU  QD1     5.50  1.00E+00 #sd

 45 VAL  QG2    55 LEU  QD1     5.50  1.00E+00 # >
 45 VAL  QG2    55 LEU  QD2     3.30  1.00E+00 # <
 45 VAL  QG2    55 LEU  HG      5.00  1.00E+00 #
# 45 VAL  QG1    55 LEU  QD1     5.50  1.00E+00 # >sd
# 45 VAL  QG1    55 LEU  QD2     5.00  1.00E+00 # 
 38 MET  QE    118 LEU  QD2     3.30  1.00E+00 #<
 38 MET  QE    119 ALA  HN      5.50  1.00E+00 # #
 38 MET  QE    119 ALA  HA      5.50  1.00E+00 # # Jul-4
 38 MET  QE    121 PHE  HA      5.50  1.00E+00 #sd
 38 MET  QE    122 ALA  HA      5.00  1.00E+00 # # Jul-4
 38 MET  QE    122 ALA  QB      3.30  1.00E+00 #

 41 ILE  QD1   117 TRP  HH2     5.00  1.00E+00 #sd
 41 ILE  QD1   117 TRP  HZ3     5.50  1.00E+00 #
 41 ILE  QG2   117 TRP  HH2     5.00  1.00E+00 #
 41 ILE  QG2   117 TRP  HZ3     5.00  1.00E+00 #

 41 ILE  HB    118 LEU  QD2     5.00  1.00E+00 #
# 41 ILE  QD1   118 LEU  QD1     5.50  1.00E+00 #sd
 41 ILE  QD1   118 LEU  QD2     5.00  1.00E+00 #sdviaqg2
 41 ILE  QG2   118 LEU  QD1     5.00  1.00E+00 #sd
 41 ILE  QG2   118 LEU  QD2     3.30  1.00E+00 #sd
 41 ILE  HG12  118 LEU  QD2     5.00  1.00E+00 #
 41 ILE  HG13  118 LEU  QD2     5.00  1.00E+00 #

 41 ILE  QG2   121 PHE  HZ      5.00  1.00E+00 #
 41 ILE  QD1   121 PHE  HZ      5.00  1.00E+00 # # Jul-4
 41 ILE  QD1   121 PHE  HE1     5.50  1.00E+00 # # Jul-4

 45 VAL  QG2   118 LEU  QD1     3.80  #><
 45 VAL  QG1   118 LEU  QD1     2.70  #<<
# 45 VAL  QG2   118 LEU  QD2     5.00  # >sd
 45 VAL  QG1   118 LEU  QD2     5.00  # >

#%3&4-3&4-3&4-3&4-3&4-3&4-3&4-3&4-3&4-3&4-%%%%%%%
#~~~~~~~~~~~~~HELIX III & IV [52-61;65-84]~~~~~~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 59 LEU  QD2    68 ALA  HA      2.90  1.00E+00 #<
 59 LEU  QD1    68 ALA  HA      3.80  1.00E+00 #>
 59 LEU  HG     68 ALA  QB      5.00  1.00E+00 # #@
 59 LEU  QD2    68 ALA  QB      2.90  1.00E+00 #<
 59 LEU  QD1    68 ALA  QB      3.80  1.00E+00 #>

 59 LEU  QD2    71 HIS+ HB2     5.00  1.00E+00 #vw
 59 LEU  QD2    71 HIS+ HB3     5.00  1.00E+00 #vw
# 59 LEU  QD2    71 HIS+ HA      5.50  1.00E+00 #sdviab
# 59 LEU  QD2    71 HIS+ HN      5.50  1.00E+00 #vw
# 59 LEU  QD1    71 HIS+ HA      5.50  1.00E+00 #sdviab
# 59 LEU  QD1    71 HIS+ HN      5.50  1.00E+00 #vw

 59 LEU  QD1    72 HIS+ HN      5.50  1.00E+00 # #@
 59 LEU  QD2    72 HIS+ HN      5.00  1.00E+00 # #@
 59 LEU  QD2    72 HIS+ HD2     5.00  1.00E+00 #
 59 LEU  QD2    72 HIS+ HE1     3.3  1.00E+00 #2d

#%3&5-3&5-3&5-3&5-3&5-3&5-3&5-3&5-3&5-3&5%%%%%%%%%
#~~~~~~~~~~~~~HELIX III & V [52-61;107-121]~~~~~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 52 ALA  HA    113 TYR  HD1     5.50  1.00E+00 #
 52 ALA  HA    113 TYR  HE1     5.00  1.00E+00 #
 52 ALA  QB    113 TYR  HD1     3.30  1.00E+00 # #@
 52 ALA  QB    113 TYR  HE1     2.70  1.00E+00 # #@

 55 LEU  QD1   113 TYR  HD1     5.00  1.00E+00 # # 2d
 55 LEU  QD1   113 TYR  HE1     3.30  1.00E+00 # # Jul-4
# 55 LEU  QD2   113 TYR  HD1     5.00  1.00E+00 # # 2d,sd.notin4d
# 55 LEU  QD2   113 TYR  HE1     3.30  1.00E+00 # # 2d,sd.notin4d

 55 LEU  QD1   117 TRP  HE1     5.50  1.00E+00 # ###
 55 LEU  QD2   117 TRP  HE1     5.50  1.00E+00 # ###
# 55 LEU  QD2   117 TRP  HD1     5.00  1.00E+00 # ###2d,sdviaqd1
 55 LEU  QD1   117 TRP  HD1     3.30  1.00E+00 # ###2d,maybe3.8
 55 LEU  QD2   117 TRP  HZ2     5.00  1.00E+00 # ###2d
# 55 LEU  QD1   117 TRP  HZ2     5.00  1.00E+00 # ###2d,sdviaqd2
 55 LEU  QD2   117 TRP  HH2     5.50  1.00E+00 # ###2d
# 55 LEU  QD1   117 TRP  HH2     5.50  1.00E+00 # ###2d,sd
 55 LEU  QD2   117 TRP  HZ3     3.30  1.00E+00 # ###2d
 55 LEU  QD1   117 TRP  HZ3     5.00  1.00E+00 # ###2d,sd
 55 LEU  QD2   117 TRP  HE3     5.00  1.00E+00 # ###2d
 55 LEU  QD1   117 TRP  HE3     3.30  1.00E+00 # ###2d

 55 LEU  QD1   114 GLN  HA      5.00  1.00E+00 #<
# 55 LEU  QD2   114 GLN  HA      6.00  1.00E+00 #>
 55 LEU  HG    114 GLN  HA      5.00  1.00E+00 #
 
 59 LEU  QD2   117 TRP  HD1     5.50  1.00E+00 #
 59 LEU  QD2   117 TRP  HE1     5.50  1.00E+00 #
 59 LEU  QD1   117 TRP  HE1     5.00  1.00E+00 #
 59 LEU  QD1   117 TRP  HH2     5.50  1.00E+00 # ###
# 59 LEU  QD2   117 TRP  HN      5.50  1.00E+00 # ###sd?
# 59 LEU  QD1   117 TRP  HN      5.00  1.00E+00 # ###sd?
 59 LEU  QD2   117 TRP  HZ2     5.50  1.00E+00 #>
 59 LEU  QD1   117 TRP  HZ2     3.30  1.00E+00 #<

 59 LEU  QD1   121 PHE  HZ     5.00  1.00E+00 # #
 59 LEU  QD1   121 PHE  HE1     3.30  1.00E+00 # #


#@2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L2L@@
#~~~~~~~~HELIX II [33-48] & LINKER [124-143]~~~~~~ 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@


# 37 does NOT see 128!, checked.
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~HELIX IV [65-84]&LINKER [124-143]~~~~~~ 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

 71 HIS+ HA    124 LEU  QD1     5.50  1.00E+00 #>
 71 HIS+ HA    124 LEU  QD2     3.30  1.00E+00 #<
 71 HIS+ HN    124 LEU  QD1     5.00  1.00E+00
 71 HIS+ HN    124 LEU  QD2     5.00  1.00E+00
# 71 HIS+ HA    124 LEU  HG      5.00  1.00E+00 #sd

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~HELIX II [33-48] & LOOP III [62-64] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

 41 ILE  QD1    62 LEU  QD1     2.90  1.00E+00#<
 41 ILE  QD1    62 LEU  QD2     5.50  1.00E+00#>

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~HELIX III [52-61] & LOOP III [62-64]  
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@


#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~LOOP III [62-64] & HELIX IV [65-84] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

 60 GLN  HN     68 ALA  QB     5.50  1.00E+00 # #@

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~LOOP IV [85-106] & HELIX III [52-61] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

#51 THR  HB   101 ALA  QB    5.50  1.00E+00 #o,exch
 51 THR  QG2  102 ASN  HA    3.30  1.00E+00 #o
 51 THR  HB   102 ASN  HA    3.30  1.00E+00 #o
 51 THR  HA   102 ASN  HA    5.00  1.00E+00 #o
 51 THR  HB   102 ASN  QB    5.50  1.00E+00 #o
 51 THR  QG2  102 ASN  QB    5.50  1.00E+00 #o
#51 THR  QG2   110 ARG+ QD   5.00 1.00E+00#ov

 52 ALA QB      99 VAL  HN   5.50  ##
 52 ALA QB      99 VAL  HA   5.50  ##
# 52 ALA QB      99 VAL  QG2  5.50  #sdviaHa&hn

 52 ALA  QB     98 ARG+ HA      3.30  1.00E+00 #
 52 ALA  QB     98 ARG+ QB      3.30  1.00E+00 #
 52 ALA  QB     98 ARG+ QD      5.00  1.00E+00 #
 52 ALA  QB     98 ARG+ QG      5.00  1.00E+00 #

 52 ALA  QB    101 ALA  HN  5.00  #
 52 ALA  QB    101 ALA  HA      5.50  1.00E+00 #sd
 52 ALA  HA    101 ALA  QB      5.50  1.00E+00 #sd
 52 ALA  QB    101 ALA  QB      2.70  1.00E+00 #

 52 ALA  HN    102 ASN  HA      5.0
 52 ALA QB     102 ASN  HN     5.00  ##
# 52 ALA QB     102 ASN  HD21   5.00  ##>
 52 ALA QB     102 ASN  HD22   3.80  ##<

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~ LOOP IV [85-106] & HELIX IV [65-84]
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

 79 ILE  QG2    87 ILE  QD1    5.50  1.00E+00 #

 79 ILE  QG2    97 LEU  QD2    3.30  1.00E+00 #<
 79 ILE  QG2    97 LEU  QD1    5.50  1.00E+00 #>
 79 ILE  QD1    97 LEU  QD2    2.90  1.00E+00 #maybe3.3<
 79 ILE  QD1    97 LEU  QD1    5.50  1.00E+00 #>

 87 ILE  QD1    97 LEU  QD2    5.00  1.00E+00 #>sd
 87 ILE  QD1    97 LEU  QD1    2.90  1.00E+00 #<
# 87 ILE  QG2    97 LEU  QD1    5.00  1.00E+00 #sd<

 82 ALA  QB     85 ARG+ QB      5.00  1.00E+00 # # Jul-4
 82 ALA  QB     87 ILE  HN      5.50  1.00E+00 #sd
 82 ALA  QB     87 ILE  QD1     3.30  1.00E+00
 82 ALA  QB     87 ILE  HA      5.50  1.00E+00 # # Jul-4
 82 ALA  QB     87 ILE  HG12    5.00  1.00E+00 # # Jul-4
 82 ALA  HA     87 ILE  QD1     5.5  1.00E+00 # # Jul-4 # sk:7/9
 82 ALA  QB     87 ILE  QG2     5.00  1.00E+00 #sdviaqd1

 82 ALA  QB     112 GLU- QG     5.50  #

 83 GLU- HA     87 ILE  QD1     3.30  1.00E+00 # # Jul-4
# 83 GLU- HA     87 ILE  QG2     5.00  1.00E+00 #sd
 83 GLU- HB2    87 ILE  QD1     5.50  1.00E+00 # # Jul-4
 83 GLU- HG2    87 ILE  QD1     5.00  1.00E+00 # # Jul-4
 83 GLU- HG3    87 ILE  QD1     5.50  1.00E+00 # # Jul-4
 83 GLU- HN     87 ILE  QD1     3.30  1.00E+00 # # Jul-4
 83 GLU- HA     87 ILE  HG12    5.50  1.00E+00 # # Jul-4

 83 GLU- HA     90 TYR  HE1     5.00  1.00E+00 # # Jul-4
 83 GLU- HB3    90 TYR  HE1     5.50  1.00E+00 # # Jul-4
 83 GLU- HG2    90 TYR  HE1     5.50  1.00E+00 # # Jul-4
 83 GLU- HG3    90 TYR  HE1     5.00  1.00E+00 # # Jul-4

 84 THR  QG2    86 GLY  HN      5.00  1.00E+00 # # Jul-4

# 86 GLY  HN     87 ILE  QD1     5.50  1.00E+00 # # Jul-4

 87 ILE  QG2    88 THR  HA      5.00  1.00E+00 # # Jul-4
 87 ILE  QG2    88 THR  HB      5.00  1.00E+00 # # Jul-4
 87 ILE  QG2    88 THR  HN      2.70  1.00E+00 # # Jul-4
 87 ILE  QG2    88 THR  QG2     3.30  1.00E+00 # # Jul-4
 87 ILE  QG2   112 GLU- QB      5.50  #
 87 ILE  QG2   112 GLU- HG2     5.00  #<
 87 ILE  QG2   112 GLU- HG3     5.50  #>


 87 ILE  HB     90 TYR  HD1     5.50  1.00E+00 # # Jul-4
 87 ILE  QD1    90 TYR  HD1     3.30  1.00E+00 # # Jul-4
 87 ILE  QG2    90 TYR  HD1     3.30  1.00E+00 # # Jul-4
 87 ILE  QD1    90 TYR  HA      5.50  1.00E+00 # #sdviab
 87 ILE  QG2    90 TYR  HA      5.50  1.00E+00 # #sdviab
 87 ILE  QD1    90 TYR  HB2     5.50  1.00E+00 # # Jul-4
 87 ILE  QG2    90 TYR  HB2     5.00  1.00E+00 # # Jul-4
 87 ILE  QD1    90 TYR  HB3     5.00  1.00E+00 # # Jul-4
 87 ILE  QG2    90 TYR  HB3     5.50  1.00E+00 # # Jul-4
 87 ILE  QD1    90 TYR  HE1     5.00  1.00E+00 # # Jul-4

#4&5-4&5-4&5-4&5-4&5-4&5-4&5-4&5-4&5-%%%%%%%%%%%%%
#~~~~~~~~~~~~~HELIX IV & V [65-84;107-123]~~~~~~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 71 HIS+ HE1   117 TRP  HD1    3.30  1.00E+00 # # Jul-4
 71 HIS+ HE1   117 TRP  QB     5.50  1.00E+00 #2d
 71 HIS+ HA    120 ALA  QB     3.30 #
 74 GLN  HG2   120 ALA  HA     5.00
 74 GLN  HG3   120 ALA  HA     5.00
 74 GLN  HG2   120 ALA  QB     5.00
#D 74 GLN  HG3   120 ALA  QB     5.50#sd
 74 GLN  QB    120 ALA  QB     5.00
# 74 GLN  HA    120 ALA  QB     5.50 #sd
 74 GLN  HE21  120 ALA  QB     5.50 #3d
 74 GLN  HE22  120 ALA  QB     5.50 #3d
 71 HIS+ HE1   121 PHE  HD1    3.3 #2d,maybe2.7
 71 HIS+ HE1   121 PHE  HE1    5.0 #2d
# 71 HIS+ HE1   121 PHE  HZ    3.3#2d, ov

# 74 GLN  HN   123  ALA  QB     5.5 #sd
 74 GLN  HA   123  ALA  QB     5.5
# 74 GLN  QB   123  ALA  QB     3.3 #or 5.0
 74 GLN  HG2  123  ALA  QB     5.0 #or 5.0,from 3.3
 74 GLN  HG3  123  ALA  QB     5.0
 74 GLN  HE21 123  ALA  QB     5.0
 74 GLN  HE22 123  ALA  QB     5.0 #

#75 LEU  HB2   116 LEU  HA      5.0  1.00E+00 #sd
#75 LEU  HB3   116 LEU  HA      5.0  1.00E+00 #sd
# 75 LEU  HG    116 LEU  HA      5.50  1.00E+00 #sdviaqqd
# 75 LEU  HG    116 LEU  HG      5.5 #sdviaqqd/over
# 75 LEU  HG    116 LEU  QD1     5.50 #sdviaqqd/over
# 75 LEU  HG    116 LEU  QD2     5.00 #sdviaqqd/over
 75 LEU  QD2   116 LEU  HG      5.50 #sdviaqqd/over
# 75 LEU  QD2   116 LEU  QD1     3.80 #/over
 75 LEU  QD2   116 LEU  QD2     3.30 #tooov
# 75 LEU  QD1   116 LEU  HA      3.30 #tooov
 75 LEU  QD1   116 LEU  QB      5.50 #tooov
# 75 LEU  QD1   116 LEU  HG      5.50 #tooov
# 75 LEU  QD1   116 LEU  QD1     3.80 #tooov
 75 LEU  QD1   116 LEU  QD2     3.30 #tooov

 75 LEU  QD1   117 TRP  HA      5.0  1.00E+00 # sk:7/9
 75 LEU  QD1   117 TRP  HD1     5.50  1.00E+00#sd
 75 LEU  HG    117 TRP  HA      5.0  1.00E+00 # ### # sk:7/9
 75 LEU  QD2   117 TRP  HA      5.50  1.00E+00 # ###
 75 LEU  HG    117 TRP  HD1     3.3  1.00E+00 #

# 75 LEU  QD2   119 ALA  HA      5.50  1.00E+00 #sd
 75 LEU  QD2   119 ALA  HN      5.50  1.00E+00 #
 75 LEU  QD2   119 ALA  QB      5.00  1.00E+00 #<,ov
# 75 LEU  QD1   119 ALA  QB      5.50  1.00E+00 #>

 75 LEU  HA    120 ALA  QB      3.80  1.00E+00#sdviaqd2
 75 LEU  HN    120 ALA  QB      5.00  1.00E+00
 75 LEU  QD2   120 ALA  HN      5.00  1.00E+00#
 75 LEU  QD2   120 ALA  HA      5.00  1.00E+00#<

 79 ILE  QD1   113 TYR  HD1     5.00  1.00E+00 # #@
 79 ILE  QD1   113 TYR  HE1     3.30  1.00E+00 # #@

# 78 LEU  HN    116 LEU  QD2     5.50  1.00E+00 #sd
 78 LEU  QD2   116 LEU  QD1     3.80  1.00E+00 #the rest over,sd
 78 LEU  QD2   116 LEU  QD2     3.80  1.00E+00 #tooov
 78 LEU  QD2   116 LEU  HG      3.30  1.00E+00 #ov

#75qd2(ss)&78qd1 overlap
 75 LEU  QD1   78 LEU  QD2         5.50  1.00E+00 #>sd
 75 LEU  QD2   78 LEU  QD2         2.70  1.00E+00 #<
 75 LEU  QD2   78 LEU  HN          5.50  1.00E+00 #
 75 LEU  HA    78 LEU  QD2          5.00  1.00E+00 #

 79 ILE  HA    116 LEU  QD1     3.30  1.00E+00 #<
 79 ILE  HA    116 LEU  QD2     5.50  1.00E+00 #>
# 79 ILE  QG2   116 LEU  QD1     5.50  1.00E+00 #sd
# 79 ILE  QG2   116 LEU  QD2     5.50  1.00E+00 #sd
 79 ILE  QD1   116 LEU  QD1     2.90  1.00E+00 #<
 79 ILE  QD1   116 LEU  QD2     3.80  1.00E+00 #>

# 82 ALA  HA    109 LEU  QD2     5.50  1.00E+00 #sdviaqb
 82 ALA  QB    109 LEU  QD1     5.5  1.00E+00 #

 74  GLN  HE21 124  LEU  QD2    5.50  1.00E+00#vvw

#L70 & L124 very probably see each other but too much overlap
#to assign NOEs between CH3s.
# 70 LEU QD2    124 LEU  HA      5.50  1.00E+00#
 70 LEU QD1    124 LEU  HA      5.50  1.00E+00#
 70 LEU QD1	125  PRO QG      5.00#      
 70 LEU QD1	125  PRO HD2     5.50#      
 70 LEU QD1	125  PRO HD3     5.00#      

#LLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLL
#~~~~~~~~~~~~~LINKER (124-143)~~~~~~~~~~~
#LLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLLL

#---L124(AIss=>qd1=0.95/26.6;qd2=0.88/23.8)---
124  LEU  HA      124  LEU HN     3.3  #
124  LEU  HN      125  PRO HD2     5.00  1.00E+00#min3d
124  LEU  HN      125  PRO HD3     5.00  1.00E+00#min3d

124  LEU  HA      125  PRO HD2     3.30  1.00E+00
124  LEU  HA      125  PRO HD3     3.30  1.00E+00

124  LEU  HG      125  PRO HD2     5.50  1.00E+00 #sd
124  LEU  HG      125  PRO HD3     5.50  1.00E+00 #sd
124  LEU  QD1     125  PRO HD2     5.50  1.00E+00
124  LEU  QD1     125  PRO HD3     5.50  1.00E+00
124  LEU  QD2     125  PRO HD2     3.30  1.00E+00
124  LEU  QD2     125  PRO HD3     3.80  1.00E+00
124  LEU  QD2     125  PRO QG      5.00  1.00E+00
124  LEU  HG      127  SER QB      5.50  1.00E+00 # # Jul-4
124  LEU  HB2     127  SER HN      5.00  1.00E+00 #3d
124  LEU  HN      127  SER QB      5.00  1.00E+00 #
124  LEU  QD1     127  SER QB      5.50  1.00E+00 # # Jul-4
124  LEU  QD2     127  SER QB      5.00  1.00E+00 # # Jul-4
124  LEU  QD1     128  ALA QB      5.50  1.00E+00 # 

#PRO125
#P125 only sequential information, seems exposed.
125 PRO  HA    126 GLY  HN      3.30  1.00E+00
125 PRO  HA    127 SER  HN      5.00  1.00E+00
125 PRO  HB2   126 GLY  HN      5.00  1.00E+00
125 PRO  HB3   126 GLY  HN      5.00  1.00E+00
125 PRO  QG    126 GLY  HN      5.00  1.00E+00

#G126NH only sees sequential 125,Qa too crowded.
126 GLY  QA    126 GLY  HN      2.7  #
126 GLY  HN    127 SER  HN      3.80  1.00E+00
126 GLY  QA    127 SER  HN      3.30  1.00E+00
#126 GLY  QA    129 LYS+ QD      5.00  1.00E+00#singular
#126 GLY  QA    129 LYS+ QG      5.50  1.00E+00#singular

#127NH overlaps 80, sees nothing clear.
127 SER  HA      127 SER HN     3.3  #
#127 SER  QB    128 ALA  HA      5.00  1.00E+00 #exch
127 SER  HA    128 ALA  HN      2.90  1.00E+00#exch
127 SER  HN    128 ALA  HN      3.30  1.00E+00#exch
127 SER  QB    128 ALA  HN      3.30  1.00E+00#exch
127 SER  HA    128 ALA  QB      5.00  1.00E+00 # # Jul-4
127 SER  QB    128 ALA  QB      5.50  1.00E+00
127 SER  HA    129 LYS+ HN      5.00  1.00E+00
127 SER  QB    129 LYS+ HN      5.00  1.00E+00
127 SER  HN    130 ASP- HN      5.00  1.00E+00

#128NH does not see anythig but seq & int.
128 ALA  HA      128 ALA HN     2.7  #
128 ALA  HN    129 LYS+ HN      5.00  1.00E+00#3d
128 ALA  HA    129 LYS+ HN      2.70  1.00E+00
128 ALA  QB    129 LYS+ HA      5.00  1.00E+00
128 ALA  HA    129 LYS+ QE      5.50  1.00E+00
128 ALA  QB    129 LYS+ QE      5.50  1.00E+00
128 ALA  QB    130 ASP- HN      5.50  1.00E+00

#129HN&129Ha does not see anything but trivial
129 LYS+  HA      129 LYS+ HN     3.3  #
129 LYS+ HN    130 ASP- HN      3.30  1.00E+00
129 LYS+ HA    130 ASP- HN      2.70  1.00E+00 
129 LYS+ QB    130 ASP- HN      2.70  1.00E+00
129 LYS+ QD    130 ASP- QB      5.50  1.00E+00

#310-310-310-310-310-310-310-310-310-310-310-%
#~~~~~~~~~~~~~310 HELIX (D130-I136)~~~~~~~~~~~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

#H-bonds are added as follow
#130  ASP-   O    133 TRP   HN    2.4 
#130  ASP-   O    133 TRP    N    3.2
131  PRO    O    134 ALA   HN    2.4 
131  PRO    O    134 ALA    N    3.2
132  SER    O    135 SER   HN    2.4 
132  SER    O    135 SER    N    3.2
133  TRP    O    136 ILE   HN    2.4 
133  TRP    O    136 ILE    N    3.2

#$$$$$$$$---PRO131 is TRANS---$$$$$$$#
#130HN&130Ha do see only trivial. 130NOE = 0.4574
130 ASP-  HA     130 ASP- HN     5.0  #
130 ASP- HA    131 PRO  HD2     3.30  1.00E+00
130 ASP- HA    131 PRO  HD3     3.30  1.00E+00
130 ASP- HA    131 PRO  HG2     5.50  1.00E+00#3d
130 ASP- HA    131 PRO  HG3     5.50  1.00E+00#3d,or6.0
130 ASP- QB    131 PRO  HD2     5.00  1.00E+00
130 ASP- QB    131 PRO  HD3     5.00  1.00E+00
#130 ASP- QB    134 ALA  QB      5.50  1.00E+00#notin3d
130 ASP- QB    132 SER  HN      5.00  1.00E+00# 3d

131 PRO  HA    132 SER  HN      5.00  1.00E+00
131 PRO  HA    133 TRP  HN      5.00  1.00E+00#3d,exch
131 PRO  HA    133 TRP  HE1     5.00  1.00E+00#3d
131 PRO  HA    134 ALA  HN      5.00  #3d,exch,ov

#132 NH is quite weak,only seqa-n m,intras.

132 SER  HA    132 SER  HN      3.30  #5.5correspondsto3.3!
132 SER  HA    136 ILE  QD1     5.00  1.00E+00
132 SER  QB    136 ILE  QD1     5.50  1.00E+00
132 SER  HN    133 TRP  HN      3.30  #5.5correspondsto3.3! 
132 SER  HA    133 TRP  HN      3.80  #3.3to3.8byexch 
132 SER  QB    133 TRP  HN      3.30  1.00E+00
132 SER  HA    134 ALA  HN      5.00  #3d
132 SER  HA    135 SER  HN      5.00  #3_10,ok
132 SER  HA    135 SER  QB      5.00  #

133 TRP  HA    133 TRP HN       3.3  #
133 TRP  HA    134 ALA HN       3.8 #3d
133 TRP  HN    133 TRP  HE3     5.00  1.00E+00
133 TRP  HN    134 ALA  HN      5.00  1.00E+00
#133 TRP  HN    134 ALA  QB      5.50  1.00E+00#sd
133 TRP  HA    135 SER  HN      5.00  1.00E+00#3_10
133 TRP  HN    135 SER  HN      5.00  1.00E+00
133 TRP  HN    136 ILE  QD1     5.00  1.00E+00
133 TRP  HA    136 ILE  QD1     5.00  1.00E+00
133 TRP  HA    136 ILE  HN      5.00  1.00E+00#3_10,ok
133 TRP  HN    136 ILE  HN      5.50  1.00E+00

133 TRP  HE1   155 LEU  HA      5.50  1.00E+00#3d

#There is something probably overlapping with qd2155 that
#gives an NOE with he3-133 and 3.83ppm
133 TRP  HE1   155 LEU  QD2     5.50  1.00E+00 #3dns
# 133 TRP  HE3    155 LEU  QD2     3.3 #2d
 133 TRP  HD1    155 LEU  QD2     5.5 #2d,sdviahe1=>5.5
133 TRP  HH2    155 LEU  QD2     5.5 #2d vw
133 TRP  HZ2    155 LEU  QD2     5.5 #2d vw
 133 TRP  HZ3    155 LEU  QD2     5.5 #2d vvw

#133 TRP  HE1   155 LEU  QD1     3.80  1.00E+00 #3dns/ov159qd2
#133 TRP  HZ2    155 LEU  QD1     3.3 #2d/ov159qd2
#133 TRP  HH2    155 LEU  QD1     5.0 #2d/ov159qd2 

#134 HN very weak
134 ALA  HA      134 ALA HN     5.5  # weak plane
134 ALA  HA      135 SER HN     5.0  #sd
134 ALA  HN    135 SER  HN      3.30  1.00E+00
134 ALA  HN    136 ILE  HN      5.50  1.00E+00
134 ALA  QB    135 SER  HN      3.80  1.00E+00#sd
134 ALA  HA    136 ILE  HN      5.50  1.00E+00#3_10,ok
#134 ALA  QB    136 ILE  HN      5.50  1.00E+00#sd

135 SER  HA      135 SER HN     2.7  #
135 SER  HA      136 ILE HN     3.3  #
135 SER  HN    136 ILE  HG12    5.50  1.00E+00
135 SER  HN    136 ILE  HG13    5.50  1.00E+00
135 SER  HN    136 ILE  HN      2.90  1.00E+00
#135 SER  HN    136 ILE  HB      5.50  1.00E+00#sd
135 SER  HN    136 ILE  QD1     5.00  1.00E+00
135 SER  HN    136 ILE  QG2     5.50  1.00E+00#sd
135 SER  QB    136 ILE  HN      5.00  1.00E+00

135 SER  HA   137 LEU  QD1      3.80  1.00E+00#(5.0by3d<)
135 SER  HA   137 LEU  QD2      5.50  1.00E+00#(5.5by3d>)
135 SER  HA   137 LEU  HG       5.00  1.00E+00#

136 ILE  HA    136 ILE  HN      3.3  #
136 ILE  HN    137 LEU  QD2     5.00  1.00E+00
136 ILE  HN    137 LEU  HN      5.00  1.00E+00# maybe3.8
136 ILE  HA    137 LEU  HN      2.90  1.00E+00
136 ILE  HG13  137 LEU  HN      5.00  1.00E+00
#136 ILE  QD1   137 LEU  HN      5.00  1.00E+00#sd
136 ILE  QG2   137 LEU  HN      3.30  1.00E+00#sd

137 LEU  HA    137 LEU  HN      5.0  #
#137 LEU  HA    137 LEU  QD2     3.8  #<
137 LEU  HA    138 GLN  HN      2.9  #3d
137 LEU  HN    138 GLN  HN      5.50  1.00E+00
137 LEU  HG    138 GLN  HN      5.00  1.00E+00
137 LEU  QB    138 GLN  HN      5.00  1.00E+00
#137 LEU  QD1   138 GLN  HN      5.50  1.00E+00#>
#137 LEU  QD2   138 GLN  HN      3.80  1.00E+00#qd1:1.11/25.16;qd2:1.08/23.62)
140 LEU  HA    140 LEU  HN      5.0  # 
140 LEU  HA    141 GLU- HN      3.8  #sd,could be 3.3
140 LEU  HN    141 GLU- HN      2.90  1.00E+00#sd
140 LEU  HN    141 GLU- QG      5.00  1.00E+00
140 LEU  HN    142 GLU- HN      5.00  1.00E+00#3d,sd
140 LEU  HA    141 GLU- QG      5.00  1.00E+00
#140 LEU  HA   141 GLU- QB      5.00  1.00E+00diff
#140 LEU  HA   141 GLU- HB2     5.50  1.00E+00 # took out 7/07/98
#140 LEU  HA   141 GLU- HB3     5.00  1.00E+00diff
140 LEU  QD1   141 GLU- HN      5.00  1.00E+00
140 LEU  QD2   141 GLU- HN      5.50  1.00E+00
#140 LEU  HG    141 GLU- HN      5.00  1.00E+00#sd
140 LEU  QB    141 GLU- HN      3.30  1.00E+00
140 LEU  HG    141 GLU- QG      5.00  1.00E+00
140 LEU  QB    141 GLU- QG      5.00  1.00E+00
140 LEU  QD1   141 GLU- QG      5.00  1.00E+00
140 LEU  QD2   141 GLU- QG      5.00  1.00E+00
140 LEU  HA    142 GLU- HN      5.50#

141 GLU- HA    141 GLU- HN      3.3  #
141 GLU- HN    142 GLU- HN      2.90  1.00E+00
141 GLU- HA    142 GLU- HN      3.30  1.00E+00#from 5.00
141 GLU- HB2   142 GLU- HN      5.00  1.00E+00
141 GLU- HB3   142 GLU- HN      5.00  1.00E+00
141 GLU- QG    142 GLU- HN      5.00  1.00E+00 #  

141 GLU- HA    205 TRP  HZ2     5.50  1.00E+00 # ###5.0to5.5
141 GLU- HA    205 TRP  HH2     5.00  1.00E+00 # ###

142 GLU-  HA      142 GLU- HN     5.0  #

#PRO143. As Ha 142 is under H2O, can not see seq noes
#and cis/trans conformation of 142-143 unknown.
#Calculations should be conducted with cis and
#trans noes and results compared.Possible qb,qg assigned
#but do not see anything.

143 PRO  HA    144 TYR   HN     2.9  #3donly
143 PRO  HA    145  HIS+ HN   5.5 #3d
143 PRO  HA    146 ALA  QB      5.50  1.00E+00
143 PRO  QB    146 ALA  QB      5.00  1.00E+00
143 PRO  QB    146 ALA  HN      3.30  1.00E+00#
143 PRO  QB    147 PHE  HN      5.00  1.00E+00#

#@@@@@@@@@@@@@@DOMAIN C: 144-214@@@@@@@@@@@@@@@@@@@

#6&6-6&6-6&6-6&6-6&6-6&6-6&6-6&6-6&6-6&6-6&6-6&6%
#~~~~~~~~~~~~HELIX-VI (144-158)~~~~~~~~~~~
################################################
#144 is formally included in the helix (CS agrees), but its
#mainchain helical H-bond is not imposed.156 is the last
#based on CS.But based on noes 157&158 included.
#------------ H-bonds ------------------
#144  TYR  O    148  VAL  HN    2.4 #
#144  TYR  O    148  VAL  N    3.2 #
145  HIS+  O    149  GLU-  HN    2.4 #
145  HIS+  O    149  GLU-  N    3.2 #
146  ALA  O    150  ARG+  HN    2.4 #
146  ALA  O    150  ARG+  N    3.2 #
147  PHE  O    151  LEU  HN    2.4 #
147  PHE  O    151  LEU  N    3.2 #
148  VAL  O    152  ASN  HN    2.4
148  VAL  O    152  ASN  N    3.2
149  GLU-  O    153  ILE  HN    2.4 #
149  GLU-  O    153  ILE  N    3.2 #
150  ARG+  O    154  ALA  HN    2.4 #
150  ARG+  O    154  ALA  N    3.2 #
151  LEU  O    155  LEU  HN    2.4
151  LEU  O    155  LEU  N    3.2
152  ASN  O    156  ASP-  HN    2.4
152  ASN  O    156  ASP-  N    3.2
153  ILE  O    157  ASN  HN    2.4
153  ILE  O    157  ASN  N    3.2

#------------ Main Chain ---------------------------- 
#144NH is weak
144 TYR   HA    144  TYR  HN    3.3 # weak plane
144 TYR   HA    145  HIS+ HN    5.0 #
144  TYR  HN    145  HIS+ HN    3.3 #from 2.9
144  TYR  HN    146  ALA  HN    5.0 #
144  TYR  HA    146  ALA  HN    5.0 #
144  TYR  HN    147  PHE  HN    5.5 #noin3d
144  TYR  HA    147  PHE  HN    5.0 #
#144  TYR  HA    147  PHE  HB    3.3 # no3d,no4d 147 QB IS VW
#144  TYR  HA    148  VAL  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
144 TYR   HA    144  TYR  HD1   3.3 #2d is 3.3, 3d is 5.0
144 TYR   HA    144  TYR  HE1   5.5 #3d
144 TYR   QB    144  TYR  HD1   5.0 #2d
144 TYR   HD1    145  HIS+ HN    3.3 #
144  TYR  HA    147  PHE  HD1   3.3#3d, 2d is med
144  TYR  HD1   147  PHE  HD1   3.3#3d
144  TYR  HA    148  VAL  QG2    5.5 #<
144  TYR  HD1   148  VAL  QG2    5.5 #<
144  TYR  HE1   148  VAL  QG2    5.5 #<

#------------ Main Chain ---------------------------- 
145  HIS+  HA    145  HIS+ HN    5.0 #
145  HIS+  HN    145  HIS+ HD2   5.0 #
145  HIS+  HA    146  ALA  HN    5.5 #
145  HIS+  HN    146  ALA  HN    2.9 #
145  HIS+  HN    147  PHE  HN    5.0 #
145  HIS+  HN    148  VAL  HN    5.0 #
145  HIS+  HA    148  VAL  HN    5.0 #
145  HIS+  HA    148  VAL  HB    3.3 #
145  HIS+  HA    149  GLU- HN    5.0 #
#------------ Side Chain ---------------------------- 
#145  HIS+ HD2    146  ALA  HA    5.00  1.00E+00#sd
145  HIS+ HD2    146  ALA  QB    5.50  1.00E+00
145  HIS+ HD2    146  ALA  HN    5.00  1.00E+00
145  HIS+ HA     148 VAL  QG2    3.30  1.00E+00 # #@
145  HIS+ HA     148 VAL  QG1    5.00  1.00E+00 # #@
145  HIS+ QB     148 VAL  QG2    5.00  1.00E+00 # #@

#------------ Main Chain ---------------------------- 
#Still aliphatics to assign!!
146  ALA  HA    146  ALA   HN    5.0 #
#146  ALA  HA    147  PHE   HN    5.5 #
146  ALA  HN    147  PHE   HN    2.9 #
146  ALA  HN    148  VAL   HN    5.0 #
146  ALA  HN    149  GLU-  HN    5.0 #
146  ALA  HA    149  GLU-  HN    5.0 #
146  ALA  HA    149  GLU-  QB    3.3 #
146  ALA  HA    150  ARG+  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
147  PHE  HA    147  PHE  HN    5.0 #
147  PHE  HA    148  VAL  HN    5.5 #
147  PHE  HN    148  VAL  HN    2.9 #
147  PHE  HN    149  GLU- HN    5.0 #
147  PHE  HN    150  ARG+ HN    5.5 #sd
147  PHE  HA    150  ARG+ HN    5.0 #
#147  PHE  HA    150  ARG+  HB    3.3 # NOT PRESENT
147  PHE  HA    151  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
147 PHE  HD1   147 PHE  HN      5.00  1.00E+00#
147 PHE  HD1   148 VAL  HN      3.30  1.00E+00#
147 PHE  QB    148 VAL  HN      5.50  1.00E+00

#------------ Main Chain ---------------------------- 
148  VAL  HA    148  VAL  HN    5.0 #
148  VAL  HN    148  VAL  QG1   5.5 #>
148  VAL  HN    148  VAL  QG2   3.3 #<
148  VAL  QG1   149  GLU- HN    5.5 #=
148  VAL  QG2   149  GLU- HN    5.5 #=
148  VAL  HA    149  GLU- HN    5.0 #
148  VAL  HN    149  GLU- HN    2.9 #
148  VAL  HN    150  ARG+ HN    5.0 #
148  VAL  HN    151  LEU  HN    5.0 #
148  VAL  HA    151  LEU  HN    5.0 #
148  VAL  HA    151  LEU  HB2   3.3 #
148  VAL  HA    151  LEU  HB3   3.3 #
148  VAL  HA    152  ASN  HN    5.0 #
#------------ Side Chain (ss=>QG1:0.78/22.5,QG2:0.37/23.0)---------------------------- 
148  VAL  QG1   152  ASN  HN    5.00  1.00E+00#<

#------------ Main Chain ---------------------------- 
149  GLU-  HA    149  GLU- HN    3.3  #
#149  GLU-  HA    150  ARG+ HN    5.0  #
149  GLU-  HN    150  ARG+ HN    2.9 #
149  GLU-  HN    151  LEU  HN    5.0 #
149  GLU-  HN    152  ASN  HN    5.0 #
149  GLU-  HA    152  ASN  HN    5.0 #
149  GLU-  HA    152  ASN  HB2   3.8 #sd
149  GLU-  HA    152  ASN  HB3   3.8 #sd
149  GLU-  HA    153  ILE  HN    5.0 #
#------------ Side Chain ---------------------------- 
149 GLU- QG    153 ILE  QD1     5.00  1.00E+00

#------------ Main Chain ---------------------------- 
150  ARG+  HA    150  ARG+ HN    3.3  #
#150  ARG+  HA    151  LEU  HN    5.0  #
150  ARG+  HN    151  LEU  HN    2.9 #
150  ARG+  HN    152  ASN  HN    5.0 #
150  ARG+  HN    153  ILE  HN    5.0 #
150  ARG+  HA    153  ILE  HN    5.0 #
#150  ARG+  HA    153  ILE  HB    3.3 # NOT PRESENT
150  ARG+  HA    154  ALA  HN    5.0 #
#------------ Side Chain ---------------------------- 
150 ARG+ HA    153 ILE  HB      5.00  1.00E+00
150 ARG+ HA    153 ILE  QD1     3.30  1.00E+00
150 ARG+ HA    153 ILE  QG2     5.00  1.00E+00

#------------ Main Chain ---------------------------- 
151  LEU  HA    151  LEU  HN    3.3 #
#151  LEU  HA    152  ASN  HN    5.5 #
151  LEU  HN    152  ASN  HN    2.9 #
151  LEU  HN    153  ILE  HN    5.0 #
151  LEU  HN    154  ALA  HN    5.0 #
151  LEU  HA    154  ALA  HN    5.0 #
151  LEU  HA    154  ALA  QB    3.3 #
#151  LEU  HG    154  ALA  QB    5.5 #sd
151  LEU  QD2   154  ALA  QB    5.0 #rare
#151  LEU  QD1   154  ALA  QB    5.0 #rare,sd
151  LEU  HA    155  LEU  HN    5.0 #
#------ Side Chain (REVss=>qd1=0.53/25.01;qd2=0.79;25.04---- 
#151  LEU  QD1    155  LEU  QD2    5.5 #sd
151  LEU  QD1    155  LEU  QD1    5.0 #ov
151  LEU  QD2    155  LEU  QD1    5.0 #ov
151  LEU  HG     155  LEU  QD1    5.0 #

#------------ Main Chain ---------------------------- 
152  ASN  HA      152  ASN HN     3.3  #
#152  ASN  HA      153  ILE HN     5.0  #
152  ASN  HN    153  ILE  HN    2.9 #
152  ASN  HN    154  ALA  HN    5.0 #
152  ASN  HN    155  LEU  HN    5.0 #
152  ASN  HA    155  LEU  HN    5.0 #
#152  ASN  HA    155  LEU  QB    5.0 # VW,absent!! 
152  ASN  HA    156  ASP-  HN    5.0 #
#------------ Side Chain ---------------------------- 
#152  ASN  HA    155  LEU  HA    5.50 # 
152  ASN  HA    155  LEU  HG    5.50 # 
#152  ASN  HB3   155  LEU  HG    5.50 #sd 
152  ASN  HA    155  LEU  QD1   5.00 #< 
#152  ASN  HA    155  LEU  QD2   5.50 #> 

#------------ Main Chain ---------------------------- 
153  ILE  HA    153  ILE  HN    3.3  #
#153  ILE  HA    154  ALA  HN    5.0  # <5.0
153  ILE  HN    154  ALA  HN    2.9 #
153  ILE  HN    155  LEU  HN    5.0 #
153  ILE  HN    156  ASP-  HN    5.0 #
153  ILE  HA    156  ASP-  HN    5.0 #
153  ILE  HA    156  ASP-  HB2    3.3 #
153  ILE  HA    156  ASP-  HB3    3.3 #
#------------ Side Chain ---------------------------- 
153 ILE  QG2   154 ALA  HA      3.80  1.00E+00#sd
153 ILE  QG2   154 ALA  QB      5.00  1.00E+00
153 ILE  QG2   155 LEU  HN      5.00 #
153 ILE  QG2   157 ASN  QB      5.00 #sd
153 ILE  QG2   157 ASN  HD21    3.30 #
153 ILE  QG2   157 ASN  HD22    3.30 #
#------------ Main Chain ---------------------------- 
154  ALA  HA    154  ALA  HN     3.3  #
#154  ALA  HA      155  LEU HN    # None  #
154  ALA  HN    155  LEU  HN    2.9 #
154  ALA  HN    156  ASP-  HN    5.0 #
154  ALA  HN    157  ASN   HN    5.5 # added new  , vw
154  ALA  HA    157  ASN   HN    5.0 # added new 
154  ALA  QB    157  ASN   QB    5.5 #
154 ALA  HA    157 ASN  QB      3.30  1.00E+00
154 ALA  HA    157 ASN  HD21    5.50  1.00E+00
154 ALA  HA    157 ASN  HD22    5.00  1.00E+00
#------------ Side Chain ---------------------------- 
154  ALA  QB    155  LEU  HN    3.30 #
154  ALA  QB    155  LEU  QB    5.50 #sd
154  ALA  QB    155  LEU  HA    5.50 #
#154  ALA  QB    155  LEU  QD2   5.50 #sdviaha155
154  ALA  QB    156  ASP- HN    5.50 #

#------------ Main Chain ---------------------------- 
155  LEU  HA    155  LEU   HN    5.0  #
#155  LEU  HA    155  LEU   QD1   5.0  #>sd
#155  LEU  HA    155  LEU   QD2   3.3  #QD1=0.62/26.9;QD2=-0.04/22.5)--- 
155 LEU  HA     159 LEU    HG    5.00  1.00E+00
#155 LEU  HA     159 LEU    QD1   5.00  1.00E+00#sd
155 LEU  HA     159 LEU    QD2   5.00  1.00E+00
155 LEU  QD2    159 LEU    QD1   3.80  1.00E+00
155 LEU  QD2    159 LEU    QD2   2.90  1.00E+00
155 LEU  QD2    159 LEU    HG    3.80  1.00E+00#maybe3.3
155 LEU  QD1    159 LEU    HG    5.00  1.00E+00#over,maybe3.3
#155 LEU  QD1    159 LEU    QD1   5.50  1.00E+00#over,sd
155 LEU  QD1    159 LEU    QD2   5.00  1.00E+00#over
#155 LEU  HG     159 LEU    QD1   3.80  1.00E+00#ov
155 LEU  HG     159 LEU    QD2   5.50  1.00E+00

#------------ Main Chain ---------------------------- 
156  ASP-  HA   156  ASP-  HN    3.3  #
156  ASP-  HA   157  ASN   HN    5.0  #<5.0 
156  ASP-  HN   157  ASN   HN    2.9 #
156  ASP-  HA   158  GLY   HN    5.0 #
156  ASP-  HN   158  GLY   HN    5.0 #
156  ASP-  HN   159  LEU   HN    5.5 #sd
156  ASP-  HA   159  LEU   HN    5.0 #
#156  ASP-  HA   159  LEU   QB   #n.o.
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
157 ASN  HA    157 ASN  HN     3.3  #
157 ASN  HN    157 ASN  HD21   5.0  #3d
157 ASN  HN    157 ASN  HD22   5.0  #3d
157 ASN  HA    157 ASN  HD21   5.0  #
157 ASN  HA    157 ASN  HD22   5.0  #
157 ASN  HA    158 GLY  HN     5.0  #
157 ASN  HN    158 GLY  HN     2.90  1.00E+00
157 ASN  HN    159 LEU  HN     5.00  1.00E+00
#157 ASN  HD22  158 GLY  HN     5.5  #3d

#------------ Main Chain -(REVss=>ha1=3.94/ha2=4.59)--- 
158 GLY  HA1   158 GLY  HN      3.3  #
158 GLY  HA2   158 GLY  HN      3.3  #
158 GLY  HA1   159 LEU  HN      5.0 # <5.0  #
158 GLY  HA2   159 LEU  HN      5.0 # <5.0  #
158 GLY  HN    159 LEU  HN      2.90  1.00E+00

################################################
#~~~~~~~~~~~~~LOOP-V (159-164)~~~~~~~~~~~
################################################


#~~~~~~~~~~PRO160 is trans~~~~~~~~~~~
#although 159 ha is under h2o, and hd2/3 are very weak,
#but all consistent.
159 LEU  HA   160 PRO  HD2     3.30  1.00E+00
159 LEU  HA   160 PRO  HD3     3.30  1.00E+00

159 LEU  HA    159 LEU  HN      5.0  # <5.0
#159 LEU  HN    159 LEU  QD1     5.0  #>nonsense
#159 LEU  HN    159 LEU  QD2     3.8  #qd1:0.69/25.89;qd2:0.64/23.68)
159 LEU  QD1   160 PRO  HD2     5.50  1.00E+00
159 LEU  QD2   160 PRO  HD3     5.00  1.00E+00
159 LEU  QD2   160 PRO  QG      5.50  1.00E+00
159 LEU  QD1   163 THR  HB      5.00  1.00E+00
#159 LEU  QD2   163 THR  HB      5.00  1.00E+00#sd
159 LEU  QD1   163 THR  QG2     3.30  1.00E+00
159 LEU  QD2   163 THR  QG2     5.00  1.00E+00#sd
159 LEU  QD1   163 THR  HN      5.50  1.00E+00#sd
#159 LEU  QD2   163 THR  HN      5.50  1.00E+00#sd,comp

160 PRO  HA    161 GLU- HN      2.70  #was 3.3
160 PRO  HB2   161 GLU- HN      5.00  1.00E+00#3.3to5.0
160 PRO  HB3   161 GLU- HN      5.00  1.00E+00#3.3to5.0
160 PRO  QG    161 GLU- HN      5.0  1.00E+00 # sk:7/9 
#160 PRO  HB2   163 THR  HN      5.5  1.00E+00 #sd
160 PRO  HB3   163 THR  HN      5.0  1.00E+00 #
160 PRO  QG    163 THR  HN      5.0  1.00E+00 #
160 PRO  QG    163 THR  QG2     5.0  1.00E+00 #
160 PRO  QG    163 THR  HB      5.5  1.00E+00 #
#160 PRO  HB2   163 THR  QG2     5.5  1.00E+00 #
160 PRO  HB3   163 THR  QG2     5.5  1.00E+00 #sd
#160 PRO  HB2   163 THR  HB     5.5  1.00E+00 #no
160 PRO  HB3   163 THR  HB      5.5  1.00E+00 #


161 GLU- HA    161 GLU- HN      3.3 # <3.3  #
161 GLU- HA    162 GLY  HN      2.70  #
161 GLU- QB    162 GLY  HN      3.30  1.00E+00
#expsch161 GLU- QG    162 GLY  HN      3.30  1.00E+00
#161 GLU- HN    162 GLY  HN      5.50  1.00E+00
161 GLU- HA    163 THR  HN      3.80  1.00E+00#3_10
161 GLU- HN    163 THR  HN      5.00  1.00E+00
161 GLU- QB    163 THR  HN      5.00  1.00E+00
#expSCH161 GLU- QG    163 THR  HN      5.00  1.00E+00

162 GLY  HA1   162 GLY  HN      3.3  #
162 GLY  HA2   162 GLY  HN      3.3  #
162 GLY  HA1   163 THR  HN      3.3  #
162 GLY  HA2   163 THR  HN      5.0  #
162 GLY  HN    163 THR  HN      2.90  1.00E+00
#162 GLY  HN    163 THR  HB      5.50  1.00E+00#sd

##***PRO164 suspicious overlap with 32 ha on 2d
163 THR  HA      163 THR HN     2.7  #
163 THR  HB      163 THR HN     2.7  #

#$$$$$$$$---PRO164 is TRANS---$$$$$$$#

163 THR  HA    164 PRO  HD2     3.30  1.00E+00
163 THR  HA    164 PRO  HD3     3.30  1.00E+00
163 THR  QG2   164 PRO  HD3     5.00  1.00E+00
163 THR  QG2   164 PRO  HD2     5.00  1.00E+00
163 THR  QG2   165 LYS+  HN     5.50  1.00E+00
#163 THR  QG2   166 ASP-  HN      5.00  1.00E+00#no
163 THR  HB    164 PRO  HD3     5.50  1.00E+00
163 THR  HB    164 PRO  HD2     5.50  1.00E+00
163 THR  QG2   164 PRO  HA      5.50  1.00E+00
163 THR  QG2   164 PRO  HB2     5.50  1.00E+00
163 THR  QG2   164 PRO  HB3     5.50  1.00E+00
163 THR  QG2   164 PRO  QG      5.50  1.00E+00

164 PRO  HA    165 LYS+ HN     2.7  #
164 PRO  HB2   165 LYS+ HN     5.00  1.00E+00#sd
164 PRO  HB3   165 LYS+ HN     5.00  1.00E+00#
164 PRO  HA    166 ASP- HN     5.5  #
164 PRO  HB2   168 ILE  HN     5.0 #3d,no4d,sd
#164 PRO  HB3   168 ILE  HN     5.0 #3d,no4d,over

#7&7-7&7-7&7-7&7-7&7-7&7-7&7-7&7-7&7-7&7-7&7-7&7%
#~~~~~~~~~~~~~HELIX-VII (165-175)~~~~~~~~~~~
################################################
#extends 165-175 by CS. P167 looks helical and
#is included.P164 is like a hydrophobic cap.
#H-bond CO164-NH168 seems possible, but maybe no a-helix.
#175 in based on noe, but may be distorted helix at 174/175.
#------------ H-bonds ------------------
#165  LYS+  O    169  LEU  HN    2.4 #
#165  LYS+  O    169  LEU  N    3.2 #
#166  ASP-  O    170  ARG+  HN    2.4
#166  ASP-  O    170  ARG+  N    3.2
#167  PRO  O    171  SER  HN    2.4
#167  PRO  O    171  SER  N    3.2
168  ILE  O    172  LEU  HN    2.4
168  ILE  O    172  LEU  N    3.2
169  LEU  O    173  ALA  HN    2.4
169  LEU  O    173  ALA  N    3.2
170  ARG+  O    174  TYR  HN    2.4
170  ARG+  O    174  TYR  N    3.2
171  SER  O    175  SER  HN    2.4
171  SER  O    175  SER  N    3.2

#~~~~~sort on parallel beta sheet~~~~
176 ASN O   138 GLN HN   2.4
176 ASN O   138 GLN  N   3.2
138 GLN O   178 ASN HN   2.4
138 GLN O   178 ASN  N   3.2
#tight turn
139 GLY O 142 GLU- HN  2.4
139 GLY O 142 GLU-  N  3.2

#------------ Main Chain ---------------------------- 
165  LYS+  HA      165  LYS+ HN     5.0  #
165  LYS+  HA      166  ASP- HN     5.0  #
165  LYS+  HN    166  ASP-  HN    2.9 #
#165  LYS+  HN    168  ILE  HN    5.0 # not present
165  LYS+  HA    168  ILE  HN    5.0 #
#165  LYS+  HA    168  ILE  HB    3.3 # not present
165  LYS+  HA    169  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
165 LYS+ HA    168 ILE  QD1     5.00  1.00E+00#
165 LYS+ HA    168 ILE  QG2     5.50  1.00E+00
165 LYS+ HN    166 ASP- QB      5.00  1.00E+00
165 LYS+ QB    168 ILE  QD1     5.50  1.00E+00
165 LYS+ QD    169 LEU  QD1     5.00 #
165 LYS+ QD    169 LEU  QD2     3.30 #
165 LYS+ QE    169 LEU  QD2     3.30 #
165 LYS+ QG    169 LEU  QD1     5.00 #over
165 LYS+ QG    169 LEU  QD2     5.00 #over

#------------ Main Chain ---------------------------- 
166  ASP-  HA      166  ASP- HN     5.0  #
#166  ASP-  HN    167  PRO  HN    2.9 #
#166  ASP-  HA    167  PRO  HN    5.0 #
166  ASP-  HN    168  ILE  HN    5.0 #
166  ASP-  HN    169  LEU  HN    5.0 # not present
166  ASP-  HA    169  LEU  HB2   5.00 #   
166  ASP-  HA    169  LEU  HN    5.0 #
166  ASP-  HA    170  ARG+ HN    5.5 #sd
#------------ Side Chain ---------------------------- 
#166 ASP- HN   168 ILE  QD1      5.5 #3d,sd
#166 ASP- HA   169 LEU  QD1      5.50 #sd   
166 ASP- HA   169 LEU  QD2      5.00 # 

#~~~~~~~~~~~~~~PRO167is trans~~~~~~~~~~~~~~~~~~~~~
#But uncommon: NH-Hd2/3 instead of Ha-Hd2/3 (helical)
166 ASP- HN   167 PRO  HD2      3.30  1.00E+00#3d
166 ASP- HN   167 PRO  HD3      3.30  1.00E+00#3d
166 ASP- QB   167 PRO  HD2      5.00  1.00E+00
166 ASP- QB   167 PRO  HD3      5.50  1.00E+00


#------------ Main Chain ---------------------------- 
167 PRO  HA      168 ILE HN     5.5  #
167 PRO  HD2     168 ILE HN     5.5  #sd
167 PRO  HD3     168 ILE HN     5.5  #sd
167 PRO  QG      168 ILE HN     3.3  #3d
#167  PRO  HA    170  ARG+  HN    5.0 # not present
#167  PRO  HA    170  ARG+  HB    3.3 # not present
#167  PRO  HA    171  SER  HN    5.0 # not present
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
168  ILE  HA    168  ILE  HN    3.3 #
#168  ILE  HA    169  LEU  HN    5.5 #
168  ILE  HN    169  LEU  HN    2.9 #
168  ILE  HN    170  ARG+ HN    5.0 #
168  ILE  HN    171  SER  HN    5.0 #
168  ILE  HA    171  SER  HN    5.0 #
168  ILE  HA    171  SER  QB    3.3 #
168  ILE  HA    172  LEU  HN    5.0 #3d
#------------ Side Chain ---------------------------- 
168 ILE  QG2    171 SER  QB     5.00  1.00E+00
168  ILE  QG2    172  LEU  QD1    3.3 #<
168  ILE  QG2    172  LEU  QD2    5.0 #sd>
168  ILE  QD1    172  LEU  QD1    5.5 #
168  ILE  QD1    172  LEU  QD2    5.5 #

#------------ Main Chain ---------------------------- 
169  LEU  HA    169  LEU  HN    5.0  #
169  LEU  HA    169  LEU  QD1   3.30 #<
169  LEU  HA    169  LEU  QD2   5.00 #>
169  LEU  HN    170  ARG+ HN    2.9 #
169  LEU  HA    170  ARG+ HN    5.0  #
169  LEU  HN    171  SER  HN    5.0 #
169  LEU  HN    172  LEU  HN    5.0 # vw
#169  LEU  HA    172  LEU  HN    5.0 # not present
#169  LEU  HA    172  LEU  HB    3.3 # not present
169  LEU  HA    173  ALA  HN    5.0 # 
#------------ Side Chain QD1=0.79/23.8;QD2=0.87/26.7 (ssAI)---------------- 
169  LEU  HG   173  ALA  QB    5.00 #ov
169  LEU  QD1   173  ALA  QB    5.50 #sd
#169  LEU  QD2   173  ALA  QB    5.50 #sd

#------------ Main Chain ---------------------------- 
170  ARG+  HA    170  ARG+ HN    5.0  #
170  ARG+  HA    171  SER  HN    5.0  #
170  ARG+  HN    171  SER  HN    2.9 #
170  ARG+  HN    172  LEU  HN    5.0 #
170  ARG+  HN    173  ALA  HN    5.0 #
170  ARG+  HA    173  ALA  HN    5.0 #
170  ARG+  HA    173  ALA  QB    5.0 #sd
#170  ARG+  HA    174  TYR  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
170  ARG+  HD2   195 LEU HN     5.5 #3d    
170  ARG+  HD3   195 LEU HN     5.5 #3d    
170  ARG+  HD2   195 LEU HA     5.5 #3d    
#------------ Main Chain ---------------------------- 
171  SER  HA    171  SER  HN    3.3  #
171  SER  HA    172  LEU  HN    5.0 #
171  SER  HN    172  LEU  HN    2.9 #
171  SER  HN    173  ALA  HN    5.5 #
171  SER  HN    174  TYR  HN    5.0 #
#171  SER  HA    174  TYR  HN    5.0 # not present
#171  SER  HA    174  TYR  HB    3.3 # not present
#171  SER  HA    175  SER  HN    5.0 # not present
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
172  LEU  HA    172  LEU  HN    5.0  #
#172  LEU  HN    172  LEU  QD1   5.0  #
#172  LEU  HN    172  LEU  QD2   5.0  #
#172  LEU  HA    172  LEU  QD1   5.5  #>
172  LEU  HA    172  LEU  QD2   3.3  #<
172  LEU  HA    173  ALA  HN    5.5  #
172  LEU  HN    173  ALA  HN    2.9 #
172  LEU  HN    174  TYR  HN    5.0 #
172  LEU  HN    175  SER  HN    5.5 # vw
172  LEU  HA    175  SER  HN    5.5 # vw
172  LEU  HA    175  SER  QB   5.0 # W
#------ Side Chain -(ssINP=>qd1=1.00/27.66;qd2=1.03/22.49)-- 
172 LEU  HA    176 ASN  HN      5.50  1.00E+00

#------------ Main Chain ---------------------------- 
173  ALA  HA    173  ALA  HN    5.0  #
173  ALA  HA    174  TYR  HN    5.5  #
173  ALA  HN    174  TYR  HN    2.9 #
173  ALA  HN    175  SER  HN    5.0 #3.3to5.0
#------------ Side Chain ---------------------------- 
 
#------------ Main Chain ---------------------------- 
174  TYR  HA    174  TYR  HN    5.5  #
174  TYR  HA    175  SER  HN    5.5  #
174  TYR  HN    175  SER  HN    2.9 #
174  TYR  HN    176  ASN  HN      3.8 #sd
174  TYR  HA    176  ASN  HN    5.50 #  1.00E+00
174 TYR  HN    177 ALA  HN      5.50  1.00E+00
174 TYR  HA    177 ALA  HN      5.50  1.00E+00
#------------ Side Chain ---------------------------- 
174 TYR  HA    177 ALA  QB      5.00  1.00E+00
174 TYR  HE1   177 ALA  HN      5.50  #3d
174 TYR  HD1   175 SER  HA      5.00  1.00E+00
174 TYR  HE1   175 SER  HA      5.50  1.00E+00

#------------ Main Chain ---------------------------- 
#NH175 very weak
175  SER  HA   175 SER  HN      5.5  # vw cnnoe plane
175  SER  HA   176 ASN  HN      5.50  # only3d
175  SER  HA   177 ALA  HN      5.50  # only3d
175 SER  HN    176 ASN  HN      3.30  1.00E+00
################################################
#~~~~~~~~~~~~~LOOP-VI (176-178)~~~~~~~~~~~
################################################

176 ASN  HA    176 ASN  HN      5.0  #
176 ASN  HA    177 ALA  HN      2.9 #
176 ASN  HN    177 ALA  HN      3.80  1.00E+00

177 ALA  HA    177 ALA  HN      5.0  #
#177 ALA  HN    178 ASN  HN     #absent
177 ALA  HA    178 ASN  HN      2.9  #
#177 ALA  HA    179 LYS+ HN      5.0  #3d,sd
177 ALA  QB    181 CYS  HA      5.50  1.00E+00
177 ALA  QB    181 CYS  HB2     5.00  1.00E+00
177 ALA  QB    181 CYS  HB3     5.00  1.00E+00
177 ALA  QB    181 CYS  HN      5.00  1.00E+00 # sk:7/9
177 ALA  QB    182 GLN  HA      5.50  1.00E+00 #
177 ALA  QB    182 GLN  QG      5.00  1.00E+00 #
177 ALA  QB    182 GLN  HN      3.30  1.00E+00

178 ASN  HA    178 ASN  HN      5.0  #
178 ASN  HA    179 LYS+ HN      2.9  #
178 ASN  HN    179 LYS+ HN      5.50  1.00E+00
178 ASN  HA    179 LYS+ QB      5.50  1.00E+00
178 ASN  HN    181 CYS  HB2     5.00  1.00E+00#<

#8&8-8&8-8&8-8&8-8&8-8&8-8&8-8&8-8&8-8&8-8&8-8&8%
#~~~~~~~~~~~~~HELIX-VIII (179-187)~~~~~~~~~~~
################################################
#CS:179-187+189-191!
#N178mayN-cap(to be proved).
#H190 could cap the -ve C-terminal helix dipole
#Maybe last helical turn is apart from 188 on.
#------------ H-bonds ------------------
#179  LYS+  O    183  LYS+  HN    2.4
#179  LYS+  O    183  LYS+  N    3.2
180  GLU-  O    184  LEU  HN    2.4 #
180  GLU-  O    184  LEU  N    3.2 #
181  CYS  O    185  LEU  HN    2.4 #
181  CYS  O    185  LEU  N    3.2 #
182  GLN  O    186  GLN  HN    2.4
182  GLN  O    186  GLN  N    3.2
183  LYS+  O    187  ALA  HN    2.4
183  LYS+  O    187  ALA  N    3.2
#184  LEU  O    188  ARG+  HN    2.4
#184  LEU  O    188  ARG+  N    3.2
#185  LEU  O    189  GLY  HN    2.4
#185  LEU  O    189  GLY  N    3.2
#186  GLN  O    190  HIS+  HN    2.4
#186  GLN  O    190  HIS+  N    3.2
#187  ALA  O    191  THR  HN    2.4
#187  ALA  O    191  THR  N    3.2

#------------ Main Chain ---------------------------- 
179  LYS+  HA    179  LYS+ HN     3.3 #
179  LYS+  HA    180  GLU- HN     5.0 #
179  LYS+  HN    180  GLU- HN     3.3 #
179  LYS+  HN    181  CYS  HN     3.8 #sd
179  LYS+  HN    182  GLN  HN     5.0 #
179  LYS+  HA    182  GLN  HN     5.0 #
179  LYS+  HA    182  GLN  HB2    5.0 # # sk:7/9
179  LYS+  HA    182  GLN  HB3    3.3 # # sk:7/9
179  LYS+  HA    183  LYS+  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
180  GLU-  HA    180  GLU- HN    3.3  #
180  GLU-  HA    181  CYS  HN    5.0  #
180  GLU-  HN    181  CYS  HN    2.9 #
180  GLU-  HN    182  GLN  HN    5.0 #
180  GLU-  HN    183  LYS+  HN    5.0 #
180  GLU-  HA    183  LYS+  HN    5.0 #
180  GLU-  HA    183  LYS+  QB    3.3 # # sk:7/9
180  GLU-  HA    184  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
180 GLU- HA    183 LYS+ QE      5.00  1.00E+00
180 GLU- HB2   183 LYS+ QE      5.00  1.00E+00
180 GLU- HB3   183 LYS+ QE      5.00  1.00E+00
180 GLU- HG2   183 LYS+ QE      5.00  1.00E+00
180 GLU- HG3   183 LYS+ QE      5.00  1.00E+00

180 GLU- HA    205 TRP  HE1      5.50  1.00E+00 # ###

#------------ Main Chain ---------------------------- 
181  CYS  HA    181  CYS  HN    5.0  #
181  CYS  HA    182  GLN  HN    5.0  #
181  CYS  HN    182  GLN  HN    2.9 #
181  CYS  HN    183  LYS+  HN    5.0 #
181  CYS  HN    184  LEU  HN    5.0 #
181  CYS  HA    184  LEU  HN    5.0 #
181  CYS  HA    184  LEU  HB2    3.3 #<
181  CYS  HA    184  LEU  HB3    5.5 #>
181  CYS  HA    185  LEU  HN    5.0 #
#------------ Side Chain ---------------------------- 
181  CYS  HA    184  LEU  HG     5.5 #
181  CYS  HA    184  LEU  QD1    3.8 #<
181  CYS  HA    184  LEU  QD2    5.5 #sdviaqd1>

#------------ Main Chain ---------------------------- 
182  GLN  HA    182  GLN  HN     5.0  #
182  GLN  HA    183  LYS+ HN     5.5  #
182  GLN  HN    183  LYS+  HN    2.9 #
182  GLN  HN    184  LEU  HN    5.0 #
182  GLN  HN    185  LEU  HN    5.0 #
#182  GLN  HA    185  LEU  HN    5.0 # not present
#182  GLN  HA    185  LEU  HB    3.3 # 182 BETAS NOT SEEN
182  GLN  HA    186  GLN  HN    5.5 # vw
#------------ Side Chain ---------------------------- 
#182 GLN  HN    183 LYS+ QB      5.00  1.00E+00#sd

#------------ Main Chain ---------------------------- 
183  LYS+  HA    183  LYS+ HN    5.0  #
183  LYS+  HA    184  LEU  HN    5.0  #
183  LYS+  HN    184  LEU  HN    2.9 #
183  LYS+  HN    185  LEU  HN    5.0 #
183  LYS+  HN    186  GLN  HN    5.0 #
183  LYS+  HA    186  GLN  HN    5.0 #
183  LYS+  HA    186  GLN  HB2    3.3 # # sk:7/9
183  LYS+  HA    186  GLN  HB3    5.0 # # sk:7/9
#183  LYS+  HA    187  ALA  HN    5.0 # not present
#------------ Side Chain ---------------------------- 
183  LYS+  HA    186  GLN  HE21   5.5 #

#------------ Main Chain ---------------------------- 
184  LEU  HA    184  LEU  HN    3.3  #
#184  LEU  HN    184  LEU  QD1   5.5  #ov>
#184  LEU  HN    184  LEU  QD2   5.0  #ov
184  LEU  HN    185  LEU  HN    2.9 #
184  LEU  HA    185  LEU  HN     5.0  #
184  LEU  HN    186  GLN  HN    5.0 #
#184  LEU  HN    187  ALA  HN    5.0 # not present
#184  LEU  HA    187  ALA  HN    5.0 # not present
184  LEU  HA    187  ALA  QB    3.3 #
#184  LEU  HA    188  ARG+  HN    5.0 # not present
#------------ Side Chain (ssAI=>qd11.12:25.9/;qd2:1.04/24.1)---------------------------- 
#184  LEU  QD1    187  ALA   QB    5.5 #>
184  LEU  QD2    187  ALA   QB    5.0 #
#184  LEU  QD1    188  ARG+  QD    5.5 #>
184  LEU  QD2    188  ARG+  QG    5.0 #ov<
184  LEU  QD2    188  ARG+  QD    3.3 #<

#------------ Main Chain ---------------------------- 
185  LEU  HA     185  LEU HN     5.0  #
185  LEU  HA     185  LEU QD1    5.5  #>
185  LEU  HA     185  LEU QD2    3.3  #<
#185  LEU  HA   186  GLN HN   #  none  #
185  LEU  HN     186  GLN  HN    2.9 #
185  LEU  HN     187  ALA  HN    5.0 #
185  LEU  HN     188  ARG+ HN    5.5 # vw
#185  LEU  HA    188  ARG+ HN    5.0 # not present
#185  LEU  HA    188  ARG+ HB    3.3 # not present
#185  LEU  HA    189  GLY  HN    5.0 # not present
#from 10% not clear 185ss
#---- Side Chain -(AIss=>QD1=1.0/26.5;QD2=0.94/24.05)--- 
#185  LEU  QD2    190  HIS+ HA    5.5 #
185  LEU  QD1    191  THR  QG2   5.0 #<
185  LEU  QD1    191  THR  HA    5.5 #<
#185  LEU  QQD    190  HIS+ HE1    5.5 #2d

#------------ Main Chain ---------------------------- 
186  GLN  HA      186  GLN HN     5.0  #
#186  GLN  HA      187  ALA HN    # none  #
186  GLN  HN    187  ALA  HN    2.9 #
186  GLN  HN    188  ARG+ HN    5.0 #
186  GLN  HN    189  GLY  HN    5.0 #
186  GLN  HA    189  GLY  HN    5.0 #
186  GLN  HA    190  HIS+ HN    5.0 #
#------------ Side Chain ---------------------------- 
#186  GLN  HN    186  GLN  HE21  5.0  #notpresent
186  GLN  HN    186  GLN  HE22  5.5  #sd
186  GLN  HA    186  GLN  HE21  5.0  #
186  GLN  HA    186  GLN  HE22  5.0  #
#-NH87 very weak ---- Main Chain --------------------- 
187  ALA  HA    187  ALA  HN    5.0  #
187  ALA  HA    188  ARG+ HN    5.0  #
187  ALA  HN    188  ARG+ HN    2.9 #
187  ALA  HN    189  GLY  HN    5.5 #3d
#187  ALA  HN    190  HIS+ HN    5.0 #noise
#187  ALA  HA    190  HIS+ HN    5.0 # not present
#187  ALA  HA    190  HIS+ HB    3.3 # not CLEAR
#187  ALA  HA    191  THR  HN    # NH191tooweak
#------------ Side Chain ---------------------------- 


################################################
#~~~~~~~~~~~~~LOOP-VII (188-194)~~~~~~~~~~~
################################################

#------------ Main Chain ---------------------------- 
188  ARG+  HA     188  ARG+ HN     3.3  #  >3.3
188  ARG+  HA     189  GLY HN     3.8#3d
188  ARG+  HN     189  GLY  HN    2.9 #
188  ARG+  HN    190  HIS+  HN    5.0 #
#188  ARG+  HN    191  THR  HN    # NH191tooweak
#188  ARG+  HA    191  THR  HN    # NH191tooweak  
#188  ARG+  HA    191  THR  HB    3.3 # not present 
#------------ Side Chain ---------------------------- 
188  ARG+  HB2    190  HIS+  HD2    3.8 #<
188  ARG+  HB3    190  HIS+  HD2    5.5 #>
188  ARG+  QG     190  HIS+  HD2    3.8 #
188  ARG+  QD     190  HIS+  HD2    3.3 #
#188  ARG+  QD     190  HIS+  HE1    5.5 #2d,sd?

#------------ Main Chain ---------------------------- 
189  GLY  QA     189  GLY   HN     3.3  #
189  GLY  QA     190  HIS+  HN     5.0  #
189  GLY  HN     190  HIS+  HN     2.9
#189  GLY  HN    191  THR  HN    # NH191tooweak 
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
190  HIS+  HA     190  HIS+ HN     5.0  #
190  HIS+  HA    192 ASN  HN        5.5  #only3d
190  HIS+  HA    193 SER  HN        5.0  # 
#190  HIS+  HA     191  THR HN   # NH191tooweak
#190  HIS+  HN    191  THR  HN   # NH191tooweak
#190  HIS+  HA    191  THR  HN    5.0 # not present, 191 NH is vvw on 2D
#------------ Side Chain ---------------------------- 
190  HIS+  HN     190  HIS+ HD2    5.5  #3d
190  HIS+  HA     190  HIS+ HD2    5.5  #2d
     
#-NH not present (MISSASSIGNED before)- Main Chain -------------- 
#at 7.7 weak peak with NH192 not assigned in 3d
#191  THR  HA      191  THR HN   #  none
191  THR  HA      192 ASN HN    5.0  #
191  THR  HB      192 ASN HN    3.3  #3d
191  THR  QG2     192 ASN HN    5.0  #3d
#191  THR  QG2     192 ASN  HD22    5.50  #

192 ASN  HA    192 ASN  HN        3.3  #
192 ASN  HA    193 SER  HN        3.3  #
192 ASN  HN    193 SER  HN        3.3  1.00E+00
192 ASN  HB2   192 ASN  HD21      3.80  #sd
192 ASN  HB3   192 ASN  HD21      3.80  #sd
192 ASN  HA    192 ASN  HD21      3.30  #
192 ASN  HA    192 ASN  HD22      5.50  #sd
192 ASN  HB2   192 ASN  HD22      5.00  #
192 ASN  HB3   192 ASN  HD22      5.00  #
192 ASN  HB2   193 SER  HN        5.00  #
192 ASN  HB3   193 SER  HN        5.00  #

#PRO194~~~is trans!, but evidence of very small
#Ha-Ha noe indicative of posible isomerization
#(H-N noe:190=0.7424,192=0.6850,193=0.5701,195=0.8424)
#or just spin difussion/real close distance. In
#addition, Ha193 sees weakly hb2/3&hg2/3 of PRO194!.
193 SER  HA    193 SER  HN        5.0  #
193 SER  HA    194 PRO  QD        3.30  1.00E+00
194 PRO  HA    195 LEU  HN        2.70  1.00E+00
194 PRO  HB2   195 LEU  HN        5.50  1.00E+00
194 PRO  HB3   195 LEU  HN        5.00  1.00E+00
#194 PRO  HD2   195 LEU  HN        5.50  1.00E+00#3d,sd
#194 PRO  HD3   195 LEU  HN        5.50  1.00E+00#3d,sd

#9&9-9&9-9&9-9&9-9&9-9&9-9&9-9&9-9&9-9&9-9&9-9&9%
#~~~~~~~~~~~~~HELIX-IX (195-203)~~~~~~~~~~~
################################################
#CS=>195-202or203
#Possible OHS193 N-capping of HN196(S-P cap)
#------------ H-bonds ------------------
#195  LEU  O    199  LEU  HN    2.4
#195  LEU  O    199  LEU  N    3.2
196  GLY  O    200  ARG+  HN    2.4
196  GLY  O    200  ARG+  N    3.2
197  ASP-  O    201  ALA  HN    2.4
197  ASP-  O    201  ALA  N    3.2
198  MET  O    202  CYS  HN    2.4
198  MET  O    202  CYS  N    3.2
199  LEU  O    203  GLN  HN    2.4
199  LEU  O    203  GLN  N    3.2

#------------ Main Chain ---------------------------- 
195  LEU  HA    195  LEU  HN    5.0 #
195  LEU  QD2   195  LEU  HN    5.0 #=
195  LEU  QD1   195  LEU  HN    5.0 #=
#195 LEU  HA    196  GLY  HN        #NONE
195  LEU  HN    196  GLY  HN    5.5 # very weak
195  LEU  HN    197  ASP- HN    5.0 #
195  LEU  HN    198  MET  HN    5.0 #
195  LEU  HA    198  MET  HN    5.0 #
#195  LEU  HA    198  MET  HB    3.3 # not present 198unass.
195  LEU  HA    199  LEU  HN    5.0 # 3d
#------------ Side Chain -(ss=>QD1=0.97/23.8;QD2=0.89/25.7)--------------------------- 
#195 LEU  QD2   198 MET  QE      5.50  1.00E+00#>sd
195 LEU  QD1   198 MET  QE      3.30  1.00E+00#<
195 LEU  QD1   198 MET  QB      5.00  1.00E+00#<
#Thereshouldbemore195-199butimpossibleover
195 LEU  HG    199 LEU  QD2     3.30  1.00E+00#<
#169 LEU  QD1   199 LEU  QD2     5.50  1.00E+00#sdvia195<

#------------ Main Chain ---------------------------- 
196  GLY  HA1    196  GLY  HN     5.5  # vw cnnoe plane
#196  GLY  HA2    196  GLY  HN     5.5  #
#196  GLY  QA     197  ASP- HN     5.5 #3d.over
196  GLY  HN     197  ASP- HN     2.9 #
196  GLY  HN     198  MET  HN     5.0 #
196  GLY  HN     199  LEU  HN     5.0 #
#196  GLY  HA    199  LEU  HN     5.0 # not present
#196  GLY  HA    199  LEU  HB     3.3 # not present 199unass.
196  GLY  HA2    200  ARG+ HN     5.0 #3d
#------------ Side Chain ---------------------------- 
196  GLY  HA1    199  LEU  QD2   5.5 #3d
196  GLY  HA2    199  LEU  QD2   5.5 #3d

#------------ Main Chain ---------------------------- 
197  ASP-  HA     197  ASP- HN     5.5  #
197  ASP-  HA     198  MET  HN     5.0  #
197  ASP-  HN    198  MET  HN    2.9 #
197  ASP-  HN    199  LEU  HN    5.0 #
197  ASP-  HN    200  ARG+  HN    5.5 #3d
197  ASP-  HA    200  ARG+  HN    5.0 #
197  ASP-  HA    200  ARG+  QB    3.3 #
197  ASP-  HA    201  ALA  HN    5.0 #
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
198  MET  HA     198  MET  HN    5.0 #
198  MET  HA     199  LEU  HN    5.0  #
198  MET  HN     199  LEU  HN    2.9 #
198  MET  HN     200  ARG+ HN    5.5 #3d
#198  MET  HN    201  ALA  HN    5.0 # not present
198  MET  HA     201  ALA  HN    5.0 #
198  MET  HA     201  ALA  QB    3.3 #
#198  MET  HA    202  CYS  HN    5.0 # not present
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
199  LEU  HA    199  LEU  HN    5.0  #
#199  LEU  HN    199  LEU  QD2   3.3  #=
#199  LEU  HN    199  LEU  QD1   3.3  #=
199  LEU  HA    199  LEU  QD2   5.5  #>
199  LEU  HA    199  LEU  QD1   3.3  #<
199  LEU  HA    200  ARG+ HN    5.5  #
199  LEU  HN    200  ARG+ HN    2.9 #
199  LEU  HN    201  ALA  HN    5.0 #
199  LEU  HN    202  CYS  HN    5.5 # vw
199  LEU  HA    202  CYS  HN    5.5 # vw
#199  LEU  HA    202  CYS  HB    3.3 # not present
199  LEU  HA    203  GLN  HN    5.0 #
#--- Side Chain -(REVss=>QD1:1.03/23.8;QD2:0.95/26.1)--- 
199  LEU  QD2   200  ARG+ HN    5.0  #<
#199 LEU  QD2    203 GLN  HN    5.50  1.00E+00 #sd 
199 LEU  QD1    203 GLN  HN    5.50  1.00E+00 # 
#------------ Main Chain ---------------------------- 
200  ARG+  HA    200  ARG+ HN     3.3  #
200  ARG+  HN    201  ALA  HN    2.9 #
200  ARG+  HA    201  ALA  HN    3.8 #sd
200  ARG+  HA    202  CYS  HN    5.0 #
200  ARG+  HN    202  CYS  HN    5.0 #
200  ARG+  HN    203  GLN  HN    5.0 #
200  ARG+  HA    203  GLN  HN    5.0 #
200  ARG+  HA    203  GLN  HB2    3.8 #sd
200  ARG+  HA    203  GLN  HB3    3.8 #sd

#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
201  ALA  HA    201  ALA HN     3.3  #
201  ALA  HN    202  CYS HN     2.90 #
201  ALA  HA    202  CYS HN     5.00 #
201  ALA  HN    203  GLN HN     3.30 ##
#------------ Side Chain ---------------------------- 

#------------ Main Chain ---------------------------- 
202  CYS  HA    202  CYS  HN    3.3  #
202  CYS  HN    203  GLN  HN    2.9  #
202  CYS  HA    203  GLN  HN    5.0  #
202  CYS  HN    204  THR  HN    5.0  #
202  CYS  HN    205  TRP  HN    5.0  #
202  CYS  HA    205  TRP  HN    5.50  1.00E+00
#202  CYS  HA    205  TRP  QB   #no
#------------ Side Chain ---------------------------- 
202  CYS  HN    144 TYR HD1    5.0 #3d
202  CYS  HB2   144 TYR HD1    5.5 #3d

#------------ Main Chain ---------------------------- 
203 GLN  HA    203 GLN  HN      3.3  #
203 GLN  HA    204 THR  HN      5.0  #
203 GLN  HN    204 THR  HN      5.00  ##
203 GLN  HN    205 TRP  HN      5.50  ##
203 GLN  HA    205 TRP  HN      5.50  #sd
203 GLN  HB3   204 THR  HN      5.00  1.00E+00
203 GLN  HG2   204 THR  HN      5.00  1.00E+00

#203 GLN  HB2   204 THR  QG2     5.50  1.00E+00#exch,sd
203 GLN  HB3   204 THR  QG2     5.00  1.00E+00#exch
203 GLN  HG2   204 THR  QG2     3.30  1.00E+00#exch
203 GLN  HG3   204 THR  QG2     3.30  1.00E+00#exch
################################################
#~~~~~~~~~~~~~C-TERMINUS (204-214)~~~~~~~~~~~
################################################
204 THR  HA    204 THR  HN      3.3  # >3.3
204 THR  HA    205 TRP  HN      3.8  #sd,
204 THR  HN    205 TRP  HN      2.9  #sd,from 3.8
204 THR  QG2   205 TRP  HN      3.30  1.00E+00
204 THR  HB    205 TRP  HN      5.50  1.00E+00


205 TRP  HA    205 TRP  HN      3.3  #
205 TRP  HA    206 THR  HN      2.7  #
205 TRP  HN    206 THR  HN      5.00  ##
205 TRP  HA    205 TRP  HE1     5.50  1.00E+00 # ###
205 TRP  HA    205 TRP  HD1     5.00  1.00E+00 # #3.3to5.0
205 TRP  HD1   206 THR  HN      5.00  1.00E+00 # #
#205 TRP  HE1   206 THR  HN      5.50  1.00E+00 # #3d,sdviahd1
205 TRP  HN    206 THR  QG2     5.50  1.00E+00#5.0to5.5,sd
205 TRP  HH2   207 PRO  HA      5.50  1.00E+00 # #
#205 TRP  HH2   207 PRO  HG3     6.00  1.00E+00 # #5.5to6.0,sd
205 TRP  HZ2   207 PRO  HA      5.50  1.00E+00 # #3.3to5.0to5.5
#205 TRP  HZ2   207 PRO  HB2     6.00  1.00E+00 # #5.5to6.0,sd
#205 TRP  HZ2   207 PRO  HB3     6.00  1.00E+00 # #5.5to6.0,sd
#This zone should have some missasignm/multipleconfmt/sd...!!

206 THR  HA    206 THR  HN      3.30 # 
206 THR  HA    207 PRO  HD2     3.30  1.00E+00 # #
206 THR  HB    207 PRO  HD2     3.80  1.00E+00 # #sd
206 THR  QG2   207 PRO  HD2     5.00  1.00E+00 # #
206 THR  HA    207 PRO  HD3     3.30  1.00E+00 # #
206 THR  HB    207 PRO  HD3     3.80  1.00E+00 # #sd
206 THR  QG2   207 PRO  HD3     5.00  1.00E+00 # #

#PRO 207

207 PRO   HA     208 LYS+ HN     2.7  #

208 LYS+  HA     208 LYS+ HN     2.7  #
208 LYS+  HA     209 ASP- HN     2.7  #
208 LYS+  HN     209 ASP- HN     2.70 ##

209 ASP-  HA     209 ASP- HN     2.7  #
209 ASP-  HA     210 LYS+ HN     2.7  #
209 ASP-  HN     210 LYS+ HN     3.30 ##

210 LYS+  HA     210 LYS+ HN     2.7  #
210 LYS+  HA     211 THR  HN     2.7  #
210 LYS+  HN     211 THR  HN     2.70 ##

211 THR   HA     211 THR  HN     2.7  #
211 THR   HA     212 LYS+ HN     3.3  #
211 THR   HN     212 LYS+ HN     2.70 ##

212 LYS+  HA     212 LYS+ HN     3.3  #
212 LYS+  HA     213 VAL  HN     3.3  #
212 LYS+  HN     213 VAL  HN     3.30 ##

#----V213(ss=>qg1=1.0/21.3;qg2=0.99/20.6)---
213 VAL   HA     213 VAL  HN     3.3  #
213 VAL   HA     214 LEU  HN     3.3  #
213 VAL   HN     214 LEU  HN     3.30 ##

#----L214(ss=>qd1=0.98/25.3;qd2=0.93/23.8)---
214 LEU   HA     214 LEU  HN     3.3  #


#@L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6L6@
#~~~~~~~~~~~~~LINKER [124-143] & HELIX VI [144-156] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

133 TRP  HN    154 ALA  QB      5.00  1.00E+00#sd
133 TRP  QB    154 ALA  QB      5.00  1.00E+00
133 TRP  HA    154 ALA  QB      5.0  1.00E+00#
133 TRP  HD1   154 ALA  QB      5.50  1.00E+00#vvw

#133 TRP  HD1   157 ASN  HD22    5.00  #3d,missass
#133 TRP  HE1   157 ASN  HD22    5.00  1.00E+00#3d,missass

133 TRP  HE1   158 GLY  HA1     5.00  1.00E+00#3d,<
#133 TRP  HE1   158 GLY  HA2     5.00  1.00E+00#3d,>
133 TRP  HD1   158 GLY  HA1     5.5 #3d,<
133 TRP  HD1   158 GLY  HN      5.5 #3d

133 TRP  HE1   159 LEU  QD2     3.30  1.00E+00
133 TRP  HH2   159 LEU  QD2     5.00  1.00E+00#vvw,2d/ov
133 TRP  HZ2   159 LEU  QD2     3.30  1.00E+00#2d/ov
133 TRP  HZ2   159 LEU  QD1     5.50  1.00E+00

133 TRP  HZ2   163 THR  QG2     5.50  1.00E+00

136 ILE  HN    151 LEU  QD2     5.00  1.00E+00
#136 ILE  HA    151 LEU  QD2     5.00  1.00E+00#sd
136 ILE  HB    151 LEU  QD2     3.30  1.00E+00
#136 ILE  HG12  151 LEU  QD2     5.00  1.00E+00#sd
#136 ILE  HG13  151 LEU  QD2     5.00  1.00E+00#sd
136 ILE  QD1   151 LEU  QD2     3.80  1.00E+00#sd
#136 ILE  HG12  151 LEU  QD1     5.00  1.00E+00#sd
#136 ILE  HG13  151 LEU  QD1     5.00  1.00E+00#sd
136 ILE  QG2   151 LEU  QD2     2.90  1.00E+00#<
136 ILE  QG2   151 LEU  QD1     5.00  1.00E+00#>
136 ILE  QG2   151 LEU  HG      5.00  1.00E+00#
136 ILE  QG2   151 LEU  HA      5.00  1.00E+00#

#136 ILE  QG2   154 ALA  HA      5.50  1.00E+00#ov
136 ILE  QG2   154 ALA  QB      5.00  1.00E+00
#136 ILE  QD1   154 ALA  HA      5.50  1.00E+00#ov
136 ILE  QD1   154 ALA  QB      3.30  1.00E+00

#@L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7L7@@
#~~~~~~~~~LINKER [124-143] & HELIX VII [165-174] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

#134 ALA  HA    172 LEU  QD1      5.50  1.00E+00#sdviaqd2
134 ALA  HA    172 LEU  QD2      3.30  1.00E+00

#This interdomain noes seem real, but is not likely
#to represent the average 3d., rather some contact
#in a local/global un/refolding (hinging) event
#involving at least the flexible linker 124-132.
#128 ALA  HA    168 ILE  QD1      5.50 #
#128 ALA  HA    168 ILE  QG2      5.00 #
#128 ALA  QB    168 ILE  QD1      5.50 #or 6.0
#128 ALA  QB    168 ILE  QG2      5.50 #or 6.0

133 TRP  HE1   168 ILE  QG2     5.50  1.00E+00
133 TRP  HE1   168 ILE  QD1     5.00  1.00E+00
133 TRP  HZ2   168 ILE  QD1     5.00  1.00E+00
133 TRP  HH2   168 ILE  QD1     5.00  1.00E+00
133 TRP  HH2   168 ILE  QG2     5.50  1.00E+00#vvw

133 TRP  HE1   172 LEU  QD1     5.50  1.00E+00#<
133 TRP  HZ3   172 LEU  QD1     5.00  1.00E+00#vvw5.5to5.0
133 TRP  HZ3   172 LEU  QD2     3.30  1.00E+00#5.0to3.3
133 TRP  HE3   172 LEU  QD2     5.00  1.00E+00#vvw5.5to5.0

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~LINKER [124-143] & LOOP VI [175-178] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

137 LEU  QD2   176 ASN  HA      3.30  1.00E+00#<
#137 LEU  QD1   176 ASN  HA      5.50  1.00E+00#>
#137 LEU  QD2   176 ASN  HN      5.50  1.00E+00#sd
137 LEU  QD2   176 ASN  QB      3.30  1.00E+00#3d

#@68686868686868686868686868686868686868686868@@
#~~~~~~~~LOOP VI [175-178] & HELIX VIII [179-190] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

#@L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8L8@@@
#~~~~~~~~LINKER [124-143] & HELIX VIII (179-190)
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
140 LEU  QD2   178 ASN  HA      5.50  1.00E+00
140 LEU  QD2   178 ASN  HB2     5.50  1.00E+00
140 LEU  QD2   178 ASN  HB3     5.50  1.00E+00

#140 LEU  QD2   179 LYS+ HA      5.50  1.00E+00#sdviahn
140 LEU  QD2   179 LYS+ HN      3.30  1.00E+00
140 LEU  QD2   179 LYS+ QB      5.50  1.00E+00

140 LEU  QD2   180 GLU- HN      5.00 #3d
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~LOOP VI [175-178] & HELIX VI [144-156] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

#144 TYR  HD1   177 ALA  HN      5.50 #3d,sdviaqb
144 TYR  HD1   177 ALA  QB      5.00  1.00E+00
144 TYR  HE1   177 ALA  QB      3.30  1.00E+00

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~LOOP V [157-164] & HELIX VII [165-174] 
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

159 LEU  QD2   165 LYS+ HA      5.50  1.00E+00#<
159 LEU  QD1   165 LYS+ HA       3.30  1.00E+00#>
159 LEU  QD1   165 LYS+ QB      5.00  1.00E+00#>>
159 LEU  QD1   165 LYS+ QD      5.50  1.00E+00#
#159 LEU  QD2   165 LYS+ HN       5.50  1.00E+00#<
159 LEU  QD1   165 LYS+ HN       5.00  1.00E+00#>

159 LEU  QD1   168 ILE  QD1      3.30  1.00E+00#maybe2.7
159 LEU  QD2   168 ILE  QD1      3.30  1.00E+00#maybe2.7
159 LEU  QD1   168 ILE  QG2      5.00  1.00E+00
159 LEU  QD1   168 ILE  HG12     5.00  1.00E+00
159 LEU  QD2   168 ILE  QG2      5.50  1.00E+00#over

#163 THR  HA    168 ILE  QD1     5.50  1.00E+00#sd
163 THR  QG2   168 ILE  QD1     3.30  1.00E+00

164 PRO  HB2   166 ASP- HN      5.00  1.00E+00
164 PRO  HB3   166 ASP- HN      5.00  1.00E+00

155 LEU  QD1   172 LEU  QD1     3.3#<<
155 LEU  QD1   172 LEU  QD2     5.5#<>sdvia172qd
155 LEU  QD2   172 LEU  QD1     5.5#>sdvia155qd1

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~HELIX VII [165-174] & LOOP VII [191-194]  
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

170 ARG+ HD2   194 PRO  HA      5.00  1.00E+00
170 ARG+ HD3   194 PRO  HA      5.00  1.00E+00

174 TYR  HD1 191 THR  QG2       5.00  1.00E+00
174 TYR  HE1 191 THR  QG2       5.00  1.00E+00
174 TYR  HD1 191 THR  HA        5.50  1.00E+00

#%6&7-6&7-6&7-6&7-6&7-6&7-6&7-6&7-6&7-6&7-6&7-6&7%%
#~~~~~~~~~~~~~HELIX VI & VII [144-156;165-174]~~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

#148 VAL  QG2   169 LEU  QD1     6.00  1.00E+00#>
#148 VAL  QG2   169 LEU  QD2     6.00  1.00E+00#>
148 VAL  QG1   169 LEU  QD1     5.00  1.00E+00#
148 VAL  QG2   173 ALA  QB      3.80  1.00E+00#sd<
#148 VAL  QG1   173 ALA  HA      5.50  1.00E+00#sdviaqb
#148 VAL  QG2   173 ALA  HA      5.50  1.00E+00#sdviaqb

151 LEU  QD2   172 LEU  QD1     5.00  1.00E+00#
151 LEU  QD1   172 LEU  QD1     3.80  1.00E+00#
151 LEU  QD2   172 LEU  QD2     3.30  1.00E+00#
151 LEU  QD1   172 LEU  QD2     5.00  1.00E+00#

151 LEU  QD2   169 LEU  QD1     5.00  1.00E+00#ov
151 LEU  QD1   169 LEU  QD1     3.30  1.00E+00
#151 LEU  QD1   169 LEU  QD2     5.50  1.00E+00#sd
#151 LEU  QD2   169 LEU  HA      5.50  1.00E+00#vvw
151 LEU  HB2   169 LEU  QD1     3.80  1.00E+00#sd
151 LEU  HB3   169 LEU  QD1     3.80  1.00E+00#sd
151 LEU  HB2   169 LEU  QD2     5.50  1.00E+00

151 LEU  QD2   173 ALA  HN      5.50  #
151 LEU  QD1   173 ALA  HN      5.50  #
#151 LEU  QD2   173 ALA  HA      5.00  1.00E+00#sd
151 LEU  QD1   173 ALA  HA      5.00  1.00E+00#sd
#151 LEU  QD2   173 ALA  QB      5.00  1.00E+00#sd
151 LEU  QD1   173 ALA  QB      3.30  1.00E+00

152 ASN  HB2   169 LEU  QD1     5.00  1.00E+00
152 ASN  HB3   169 LEU  QD1     5.00  1.00E+00
152 ASN  HB2   169 LEU  QD2     5.00  1.00E+00
152 ASN  HB3   169 LEU  QD2     5.00  1.00E+00
152 ASN  HA    169 LEU  QD1     3.30  1.00E+00
152 ASN  HA    169 LEU  QD2     3.30  1.00E+00

#155 LEU  HN    168 ILE  QG2     5.50  1.00E+00#sd
155 LEU  QD1   168 ILE  QD1     5.50  1.00E+00#sd>>
155 LEU  QD1   168 ILE  QG2     5.00  1.00E+00#><
155 LEU  QD2   168 ILE  QD1     5.00  1.00E+00#sd<>
155 LEU  QD2   168 ILE  QG2     3.30  1.00E+00#sd<<

155 LEU  QD1   169 LEU  HN     5.00  1.00E+00#<
155 LEU  QD1   169 LEU  HA     5.00  1.00E+00#
155 LEU  QD2   169 LEU  QD1    5.00  1.00E+00#sd>
155 LEU  QD1   169 LEU  HG     5.50  1.00E+00#


#%%7&8-7&8-7&8-7&8-7&8-7&8-7&8-7&8-7&8-7&8-7&8-%%%%
#~~~~~~~~~~~~~HELIX VII & VIII [165-174;179-190]~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

174 TYR  HD1   182 GLN  HA      5.00  1.00E+00 # weaker than He1
174 TYR  HE1   182 GLN  HA      5.00  1.00E+00

174 TYR  HA    185 LEU  QD1     3.30  1.00E+00#<
174 TYR  HD1   185 LEU  QD1     3.30  1.00E+00#<
174 TYR  HE1   185 LEU  QD1     5.00  1.00E+00#<
174 TYR  HD1   185 LEU  QD2     5.00  1.00E+00#>
174 TYR  HE1   185 LEU  QD2     5.50  1.00E+00#>

174 TYR  HE1   186 GLN  HB2     5.50  1.00E+00
174 TYR  HE1   186 GLN  HB3     5.00  1.00E+00
174 TYR  HE1   186 GLN  HG2     5.00  1.00E+00
174 TYR  HE1   186 GLN  HG3     5.00  1.00E+00

# 174 TYR  HA    187 ALA  QB      5.00  1.00E+00 # labelling mistake sk:7/9

#%%6&8-6&8-6&8-6&8-6&8-6&8-6&8-6&8-6&8-6&8-6&8-%%
#~~~~~~~~~~~~~HELIX VI & VIII [144-156;179-190]~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
#144 TYR  HD1   185 LEU  QD1     5.50  1.00E+00#sdviahe1
144 TYR  HE1   185 LEU  QD1     5.00  1.00E+00
144 TYR  HE1   185 LEU  QD2     5.00  1.00E+00

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~~~~HELIX VIII [179-190] & LOOP VII [191-194]  
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

186 GLN  HB2   191 THR  QG2     5.00 #sd 
186 GLN  HB3   191 THR  QG2     5.00 #sd 
186 GLN  HG3   191 THR  QG2     3.80  1.00E+00#sd
186 GLN  HG2   191 THR  QG2     3.80  1.00E+00#sd
186 GLN  HA    191 THR  QG2     2.70  1.00E+00
186 GLN  HN    191 THR  QG2     5.00  1.00E+00
186 GLN  HE21  191 THR  QG2     5.00  1.00E+00
186 GLN  HE22  191 THR  QG2     5.00  1.00E+00

#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
#~~~~~~~~~~LOOP VII [191-194]& HELIX IX[195-202]   
#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

191 THR  HA   198 MET  QE       5.00  1.00E+00
#191 THR  HB   198 MET  QE       5.50  1.00E+00#sd
#191 THR  QG2  198 MET  QE       5.50  1.00E+00#sdvia185qd1

#%8&9-8&9-8&9-8&9-8&9-8&9-8&9-8&9-8&9-8&9-8&9-%%%
#~~~~~~~~~~~~~HELIX VIII & IX [179-190;195-202]~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

#184 LEU  QD1   201 ALA  HA      5.50  1.00E+00#>
#184 LEU  QD1   201 ALA  QB      5.50  1.00E+00#>
184 LEU  QD2   201 ALA  HA      5.50  1.00E+00#<
184 LEU  QD2   201 ALA  QB      3.30  1.00E+00#<
184 LEU  HG    201 ALA  QB      5.50  1.00E+00#sd

184 LEU  HG    202 CYS  HA      5.50  1.00E+00#sd
184 LEU  QD1   202 CYS  HA      3.30  1.00E+00#<
184 LEU  QD2   202 CYS  HA      5.00  1.00E+00#sdviaqd1>
#184 LEU  QD1   202 CYS  HN      5.00  1.00E+00#sdviaha
#184 LEU  QD2   202 CYS  HN      5.00  1.00E+00#sdviaha

#185 LEU  HA    198 MET  QE      5.50  #sdviaqd
185 LEU  QD1   198 MET  QE      5.00  1.00E+00
185 LEU  QD2   198 MET  QE      3.30  1.00E+00
185 LEU  QD2   198 MET  QB      5.00  1.00E+00
185 LEU  QD2   198 MET  HA      3.30  1.00E+00

185 LEU  HA    201 ALA  QB      3.30  1.00E+00#
185 LEU  QD1   201 ALA  QB      5.50  1.00E+00#>sdviaqd2
185 LEU  QD2   201 ALA  QB      3.30  1.00E+00#<
#185 LEU  QD2   201 ALA  HA      5.50  1.00E+00#
144 TYR  HN    205 TRP  HH2     5.50 #3d
144 TYR  HN    205 TRP  HE3     5.50 #3d

#146 ALA  HN    199 LEU  QD1     5.50  1.00E+00#3d,sd
145 HIS+ HN    199 LEU  QD1     5.00  1.00E+00#3d
145 HIS+ HA    199 LEU  HG      5.00  1.00E+00
145 HIS+ HA    199 LEU  QD2     5.00  1.00E+00#>
145 HIS+ HA    199 LEU  QD1     2.70  1.00E+00#<
#145 HIS+ QB    199 LEU  QD2     5.50  1.00E+00#>sd
145 HIS+ QB    199 LEU  QD1     3.30  1.00E+00#<
145 HIS+ HD2   199 LEU  QD2     5.50  1.00E+00#>
145 HIS+ HD2   199 LEU  QD1     3.30  1.00E+00#<

148 VAL  QG1   195 LEU  QD2     2.70  1.00E+00#<
148 VAL  QG2   195 LEU  QD2     5.00  1.00E+00#sd>
148 VAL  QG2   195 LEU  QD1     5.00  1.00E+00#sd>
148 VAL  QG1   195 LEU  QD1     2.90  1.00E+00#<

148 VAL  QG1   198 MET  QE      5.50  1.00E+00
148 VAL  QG2   198 MET  QE      5.50  1.00E+00

148 VAL  QG1   199 LEU  QD2     3.30  1.00E+00#>
148 VAL  QG1   199 LEU  QD1     3.30  1.00E+00#<2.9to3.3
148 VAL  QG2   199 LEU  QD2     3.80  1.00E+00#>
148 VAL  QG2   199 LEU  QD1     2.90  1.00E+00#<
148 VAL  HB    199 LEU  QD1     5.00  1.00E+00#<

#%%7&9-7&9-7&9-7&9-7&9-7&9-7&9-7&9-7&9-7&9-7&9-%%%
#~~~~~~~~~~~~~HELIX VII & IX [165-174;195-202]~~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

169 LEU  QD1   195 LEU  QD1     5.00  1.00E+00#over,madecompatible
#169 LEU  QD2   195 LEU  QD1     5.00  1.00E+00#over,sd
#169 LEU  QD1   195 LEU  QD2     5.00  1.00E+00#over,sd
169 LEU  QD2   195 LEU  QD2     3.30  1.00E+00#over,madecompatible
169 LEU  HG    195 LEU  QD1     5.00  1.00E+00#>
169 LEU  HG    195 LEU  QD2     3.30  1.00E+00#<

170 ARG+ HA    195 LEU  QD2     5.50  1.00E+00#sd
170 ARG+ HA    195 LEU  QD1     5.00  1.00E+00

#173 ALA  HA    198 MET  QE      5.50  1.00E+00#sd
#173 ALA  HN    195 LEU  QD1     5.50  1.00E+00#vw,sd
#173 ALA  HA    195 LEU  QD1     5.50  1.00E+00#vw,sd
173 ALA  QB    195 LEU  QD1     3.30  1.00E+00#
173 ALA  QB    195 LEU  QD2     5.50  1.00E+00
173 ALA  QB    198 MET  QE      3.30  1.00E+00

174 TYR  HD1   198 MET  QE      5.00  1.00E+00
174 TYR  HE1   198 MET  QE      5.50  1.00E+00
174 TYR  HA    198 MET  QE      5.00  1.00E+00
174 TYR  HN    198 MET  QE      5.0  1.00E+00 # sk:7/9

#%8C8C8C8C8C8C8C8C8C8C8C8C8C8C8C8C8C8C8C8C8C%%%
#~~~~~~~HELIX VIII & C-TERMINUS [179-190;203-214]~
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

180 GLU- HG2   205 TRP  HE1     3.30  1.00E+00
180 GLU- HG3   205 TRP  HE1     3.30  1.00E+00

#184 LEU  HA    204 THR  QG2    6.00  1.00E+00 # #5.5to6.0,sd
#184 LEU  HG    204 THR  QG2    5.50  1.00E+00 # #sd
184 LEU  QD1   204 THR  QG2    5.00  1.00E+00 #sd
184 LEU  QD2   204 THR  QG2    5.00  1.00E+00 #sd

184 LEU  QD1   205 TRP  HB2    3.30  1.00E+00 #
184 LEU  QD1   205 TRP  HB3    3.30  1.00E+00 #
184 LEU  QD2   205 TRP  HB3    5.50  1.00E+00 #sdviaqd1
184 LEU  QD1   205 TRP  HD1    3.30  1.00E+00 #
#184 LEU  QD2   205 TRP  HD1    5.00  1.00E+00 #sdviaqd1
#184 LEU  QD1   205 TRP  HE1    5.50  1.00E+00 #sdviahd1
#184 LEU  QD2   205 TRP  HE1    5.50  1.00E+00 #sdviaqd1
184 LEU  QD1   205 TRP  HN     3.30  1.00E+00 #
184 LEU  QD2   205 TRP  HN     5.50  1.00E+00 #sdviaqd1

*HEADER    VIRUS/VIRAL PROTEIN                     14-JUN-99   1QRJ              
*TITLE     SOLUTION STRUCTURE OF HTLV-I CAPSID PROTEIN                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: HIS TAG;                                                   
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: HTLV-I CAPSID PROTEIN;                                     
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 MOL_ID: 2;                                                           
*SOURCE   3 ORGANISM_SCIENTIFIC: HUMAN T-CELL LEUKEMIA VIRUS TYPE I;             
*SOURCE   4 ORGANISM_COMMON: VIRUS;                                              
*SOURCE   5 GENE: GAG;                                                           
*SOURCE   6 EXPRESSION_SYSTEM: HOMO SAPIENS;                                     
*SOURCE   7 EXPRESSION_SYSTEM_COMMON: HUMAN;                                     
*SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: HMS174(DE3);                            
*SOURCE   9 EXPRESSION_SYSTEM_CELL: T-CELL;                                      
*SOURCE  10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PET16B;                                   
*SOURCE  12 OTHER_DETAILS: T7-RNA POLYMERASE-BASED EXPRESSION SYSTEM             
*KEYWDS    HTLV-I, CAPSID PROTEIN, RETROVIRUS, TWO-DOMAIN PROTEIN,               
*KEYWDS   2 ALPHA HELICAL PROTEIN, HETERONUCLEAR NMR SPECTROSCOPY,               
*KEYWDS   3 VIRUS/VIRAL PROTEIN                                                  
*EXPDTA    NMR                                                                   
*AUTHOR    S.KHORASANIZADEH, R.CAMPOS-OLIVAS, C.A.CLARK, M.F.SUMMERS    

  Entry H atom name         Submitted Coord H atom name
    1    H    HIS   1           HN       HIS   1  -7.889   1.556 -16.433
    2    HA   HIS   1           HA       HIS   1  -4.970   1.508 -16.186
    3   1HB   HIS   1          2HB       HIS   1  -6.752   0.195 -18.245
    4   2HB   HIS   1          3HB       HIS   1  -5.046   0.484 -18.526
    5    HD1  HIS   1           HD1      HIS   1  -3.405  -1.197 -17.575
    6    HD2  HIS   1           HD2      HIS   1  -7.268  -1.624 -15.997
    7    HE1  HIS   1           HE1      HIS   1  -3.381  -3.343 -16.196
    8    HE2  HIS   1           HE2      HIS   1  -5.765  -3.523 -15.207
    9    H    HIS   2           HN       HIS   2  -4.102   2.344 -18.573
   10    HA   HIS   2           HA       HIS   2  -5.532   4.872 -18.963
   11   1HB   HIS   2          2HB       HIS   2  -3.322   5.830 -19.567
   12   2HB   HIS   2          3HB       HIS   2  -3.445   5.318 -17.896
   13    HD1  HIS   2           HD1      HIS   2  -2.494   2.639 -17.587
   14    HD2  HIS   2           HD2      HIS   2  -0.995   5.004 -20.711
   15    HE1  HIS   2           HE1      HIS   2  -0.277   1.583 -18.283
   16    HE2  HIS   2           HE2      HIS   2   0.569   3.048 -20.241
   17    H    HIS   3           HN       HIS   3  -3.303   2.500 -20.581
   18    HA   HIS   3           HA       HIS   3  -3.337   1.642 -22.605
   19   1HB   HIS   3          2HB       HIS   3  -5.892   1.600 -22.110
   20   2HB   HIS   3          3HB       HIS   3  -5.982   2.941 -23.235
   21    HD1  HIS   3           HD1      HIS   3  -4.300  -0.522 -23.282
   22    HD2  HIS   3           HD2      HIS   3  -6.532   2.042 -25.740
   23    HE1  HIS   3           HE1      HIS   3  -4.625  -1.754 -25.493
   24    HE2  HIS   3           HE2      HIS   3  -6.049  -0.152 -26.942
   25    H    HIS   4           HN       HIS   4  -4.952   4.894 -22.875
   26    HA   HIS   4           HA       HIS   4  -3.897   5.631 -25.259
   27   1HB   HIS   4          2HB       HIS   4  -5.271   6.861 -23.107
   28   2HB   HIS   4          3HB       HIS   4  -3.906   7.897 -23.475
   29    HD1  HIS   4           HD1      HIS   4  -5.588   9.698 -24.415
   30    HD2  HIS   4           HD2      HIS   4  -5.523   6.071 -26.522
   31    HE1  HIS   4           HE1      HIS   4  -6.796  10.131 -26.621
   32    HE2  HIS   4           HE2      HIS   4  -6.676   7.882 -27.894
   33    H    HIS   5           HN       HIS   5  -2.150   7.352 -25.685
   34    HA   HIS   5           HA       HIS   5   0.089   7.045 -23.852
   35   1HB   HIS   5          2HB       HIS   5  -0.119   5.873 -26.519
   36   2HB   HIS   5          3HB       HIS   5   1.267   6.935 -26.374
   37    HD1  HIS   5           HD1      HIS   5   2.173   6.350 -23.483
   38    HD2  HIS   5           HD2      HIS   5   0.988   3.388 -26.205
   39    HE1  HIS   5           HE1      HIS   5   3.248   4.177 -22.687
   40    HE2  HIS   5           HE2      HIS   5   2.439   2.384 -24.368
   41    H    SER   6           HN       SER   6  -0.861   8.504 -27.049
   42    HA   SER   6           HA       SER   6  -0.765  10.538 -27.795
   43   1HB   SER   6          2HB       SER   6  -1.482  10.867 -25.038
   44   2HB   SER   6          3HB       SER   6  -0.353  12.149 -25.424
   45    HG   SER   6           HG       SER   6  -1.914  12.178 -27.512
   46    H    SER   7           HN       SER   7   0.735  12.504 -28.070
   47    HA   SER   7           HA       SER   7   3.428  11.645 -27.379
   48   1HB   SER   7          2HB       SER   7   2.326  12.290 -29.854
   49   2HB   SER   7          3HB       SER   7   3.147  13.774 -29.414
   50    HG   SER   7           HG       SER   7   4.369  11.926 -30.589
   51    H    GLY   8           HN       GLY   8   5.030  13.641 -27.228
   52   1HA   GLY   8          1HA       GLY   8   3.973  16.150 -26.410
   53   2HA   GLY   8          2HA       GLY   8   4.373  15.165 -25.017
   54    H    HIS   9           HN       HIS   9   5.855  17.344 -25.064
   55    HA   HIS   9           HA       HIS   9   8.464  16.337 -25.689
   56   1HB   HIS   9          2HB       HIS   9   7.455  17.544 -27.782
   57   2HB   HIS   9          3HB       HIS   9   7.792  19.013 -26.887
   58    HD1  HIS   9           HD1      HIS   9  10.080  19.966 -27.213
   59    HD2  HIS   9           HD2      HIS   9   9.949  15.855 -28.038
   60    HE1  HIS   9           HE1      HIS   9  12.397  19.337 -28.078
   61    HE2  HIS   9           HE2      HIS   9  12.271  16.789 -28.516
   62    H    ILE  10           HN       ILE  10  10.176  18.007 -24.896
   63    HA   ILE  10           HA       ILE  10   9.297  20.020 -23.115
   64    HB   ILE  10           HB       ILE  10   8.655  18.029 -21.813
   65   1HG1  ILE  10          2HG1      ILE  10   9.987  18.678 -19.732
   66   2HG1  ILE  10          3HG1      ILE  10  10.854  19.812 -20.749
   67   1HG2  ILE  10          1HG2      ILE  10  10.032  16.268 -22.214
   68   2HG2  ILE  10          2HG2      ILE  10  11.488  17.283 -22.343
   69   3HG2  ILE  10          3HG2      ILE  10  10.815  16.893 -20.742
   70   1HD1  ILE  10          1HD1      ILE  10   7.810  19.754 -20.545
   71   2HD1  ILE  10          2HD1      ILE  10   8.846  20.795 -19.540
   72   3HD1  ILE  10          3HD1      ILE  10   8.815  21.009 -21.306
   73    H    GLU  11           HN       GLU  11  11.126  21.200 -22.195
   74    HA   GLU  11           HA       GLU  11  13.289  21.179 -23.974
   75   1HB   GLU  11          2HB       GLU  11  12.185  22.966 -22.117
   76   2HB   GLU  11          3HB       GLU  11  13.760  22.603 -21.440
   77   1HG   GLU  11          2HG       GLU  11  14.219  24.415 -22.883
   78   2HG   GLU  11          3HG       GLU  11  14.686  23.029 -23.846
   79    H    GLY  12           HN       GLY  12  13.193  20.626 -20.372
   80   1HA   GLY  12          1HA       GLY  12  14.257  18.380 -19.821
   81   2HA   GLY  12          2HA       GLY  12  15.655  19.025 -20.658
   82    H    ARG  13           HN       ARG  13  13.786  19.023 -17.700
   83    HA   ARG  13           HA       ARG  13  15.916  20.402 -16.416
   84   1HB   ARG  13          2HB       ARG  13  14.519  22.328 -17.084
   85   2HB   ARG  13          3HB       ARG  13  13.087  21.566 -16.421
   86   1HG   ARG  13          2HG       ARG  13  13.680  22.023 -14.221
   87   2HG   ARG  13          3HG       ARG  13  15.398  21.891 -14.537
   88   1HD   ARG  13          2HD       ARG  13  15.379  24.091 -15.700
   89   2HD   ARG  13          3HD       ARG  13  13.647  24.219 -15.466
   90    HE   ARG  13           HE       ARG  13  14.019  24.867 -13.250
   91   1HH1  ARG  13          2HH2      ARG  13  16.922  23.315 -14.492
   92   2HH1  ARG  13          1HH2      ARG  13  17.875  23.691 -13.095
   93   1HH2  ARG  13          2HH1      ARG  13  15.276  25.363 -11.407
   94   2HH2  ARG  13          1HH1      ARG  13  16.933  24.865 -11.329
   95    H    HIS  14           HN       HIS  14  16.104  18.309 -15.357
   96    HA   HIS  14           HA       HIS  14  15.507  16.630 -14.025
   97   1HB   HIS  14          2HB       HIS  14  14.934  17.413 -11.720
   98   2HB   HIS  14          3HB       HIS  14  16.346  18.169 -12.430
   99    HD1  HIS  14           HD1      HIS  14  16.432  20.595 -11.888
  100    HD2  HIS  14           HD2      HIS  14  12.493  19.249 -12.403
  101    HE1  HIS  14           HE1      HIS  14  14.930  22.626 -11.527
  102    HE2  HIS  14           HE2      HIS  14  12.526  21.749 -11.910
  103    H    MET  15           HN       MET  15  13.589  16.766 -15.978
  104    HA   MET  15           HA       MET  15  11.480  15.466 -14.812
  105   1HB   MET  15          2HB       MET  15  10.781  17.643 -13.883
  106   2HB   MET  15          3HB       MET  15  10.968  18.423 -15.441
  107   1HG   MET  15          2HG       MET  15   8.584  17.988 -15.042
  108   2HG   MET  15          3HG       MET  15   9.131  16.991 -16.375
  109   1HE   MET  15          1HE       MET  15   6.388  15.315 -14.100
  110   2HE   MET  15          2HE       MET  15   7.042  16.478 -12.922
  111   3HE   MET  15          3HE       MET  15   6.733  16.988 -14.599
  112    H    GLN  16           HN       GLN  16  12.061  14.132 -16.639
  113    HA   GLN  16           HA       GLN  16  11.497  15.315 -19.224
  114   1HB   GLN  16          2HB       GLN  16  12.469  13.059 -20.039
  115   2HB   GLN  16          3HB       GLN  16  13.576  14.188 -19.279
  116   1HG   GLN  16          2HG       GLN  16  12.205  12.299 -17.410
  117   2HG   GLN  16          3HG       GLN  16  13.316  11.551 -18.541
  118   1HE2  GLN  16          1HE2      GLN  16  13.210  12.386 -15.544
  119   2HE2  GLN  16          2HE2      GLN  16  14.780  13.050 -15.236
  120    H    MET  17           HN       MET  17  10.274  13.858 -20.837
  121    HA   MET  17           HA       MET  17   7.751  13.483 -20.060
  122   1HB   MET  17          2HB       MET  17   9.287  13.005 -22.355
  123   2HB   MET  17          3HB       MET  17   8.705  11.397 -21.972
  124   1HG   MET  17          2HG       MET  17   6.986  12.256 -23.353
  125   2HG   MET  17          3HG       MET  17   6.345  12.513 -21.743
  126   1HE   MET  17          1HE       MET  17   5.159  14.315 -21.312
  127   2HE   MET  17          2HE       MET  17   6.510  15.140 -20.497
  128   3HE   MET  17          3HE       MET  17   5.503  16.025 -21.669
  129    H    LYS  18           HN       LYS  18  10.488  11.303 -19.482
  130    HA   LYS  18           HA       LYS  18   9.046   8.969 -18.966
  131   1HB   LYS  18          2HB       LYS  18  11.764   9.916 -18.773
  132   2HB   LYS  18          3HB       LYS  18  11.357   9.015 -17.327
  133   1HG   LYS  18          2HG       LYS  18  12.067   7.305 -18.777
  134   2HG   LYS  18          3HG       LYS  18  10.327   7.246 -18.977
  135   1HD   LYS  18          2HD       LYS  18  11.297   7.194 -21.194
  136   2HD   LYS  18          3HD       LYS  18  10.562   8.772 -20.994
  137   1HE   LYS  18          2HE       LYS  18  12.570   9.661 -21.585
  138   2HE   LYS  18          3HE       LYS  18  13.161   9.163 -20.012
  139   1HZ   LYS  18          1HZ       LYS  18  13.356   7.694 -22.537
  140   2HZ   LYS  18          2HZ       LYS  18  14.570   8.202 -21.568
  141   3HZ   LYS  18          3HZ       LYS  18  13.612   6.965 -21.099
  142    H    ASP  19           HN       ASP  19  10.310  11.507 -16.690
  143    HA   ASP  19           HA       ASP  19   9.351  10.464 -14.403
  144   1HB   ASP  19          2HB       ASP  19   9.547  13.351 -15.349
  145   2HB   ASP  19          3HB       ASP  19   9.060  12.964 -13.711
  146    H    LEU  20           HN       LEU  20   7.690  12.765 -16.690
  147    HA   LEU  20           HA       LEU  20   5.294  12.932 -15.290
  148   1HB   LEU  20          2HB       LEU  20   6.082  13.363 -18.157
  149   2HB   LEU  20          3HB       LEU  20   4.414  13.524 -17.646
  150    HG   LEU  20           HG       LEU  20   6.569  15.046 -16.203
  151   1HD1  LEU  20          1HD1      LEU  20   7.116  15.685 -18.384
  152   2HD1  LEU  20          2HD1      LEU  20   5.417  15.685 -18.914
  153   3HD1  LEU  20          3HD1      LEU  20   6.008  16.957 -17.819
  154   1HD2  LEU  20          1HD2      LEU  20   3.887  16.177 -16.796
  155   2HD2  LEU  20          2HD2      LEU  20   3.953  14.805 -15.663
  156   3HD2  LEU  20          3HD2      LEU  20   4.886  16.283 -15.327
  157    H    GLN  21           HN       GLN  21   6.528  10.550 -17.665
  158    HA   GLN  21           HA       GLN  21   4.123   9.290 -18.144
  159   1HB   GLN  21          2HB       GLN  21   6.824   8.954 -18.877
  160   2HB   GLN  21          3HB       GLN  21   6.401   7.442 -18.100
  161   1HG   GLN  21          2HG       GLN  21   5.924   7.429 -20.564
  162   2HG   GLN  21          3HG       GLN  21   4.495   7.120 -19.599
  163   1HE2  GLN  21          1HE2      GLN  21   6.348   9.847 -20.947
  164   2HE2  GLN  21          2HE2      GLN  21   4.996  10.796 -21.468
  165    H    ALA  22           HN       ALA  22   6.750   8.454 -15.771
  166    HA   ALA  22           HA       ALA  22   5.491   6.289 -14.616
  167   1HB   ALA  22          1HB       ALA  22   7.246   6.366 -13.148
  168   2HB   ALA  22          2HB       ALA  22   7.876   7.536 -14.334
  169   3HB   ALA  22          3HB       ALA  22   7.067   8.114 -12.858
  170    H    ILE  23           HN       ILE  23   5.174   9.817 -13.955
  171    HA   ILE  23           HA       ILE  23   3.596   9.559 -11.667
  172    HB   ILE  23           HB       ILE  23   3.794  11.752 -13.732
  173   1HG1  ILE  23          2HG1      ILE  23   5.034  11.724 -10.984
  174   2HG1  ILE  23          3HG1      ILE  23   5.847  10.980 -12.346
  175   1HG2  ILE  23          1HG2      ILE  23   2.575  13.179 -12.380
  176   2HG2  ILE  23          2HG2      ILE  23   1.673  11.651 -12.229
  177   3HG2  ILE  23          3HG2      ILE  23   2.782  12.164 -10.933
  178   1HD1  ILE  23          1HD1      ILE  23   6.601  13.019 -12.973
  179   2HD1  ILE  23          2HD1      ILE  23   4.919  13.526 -13.263
  180   3HD1  ILE  23          3HD1      ILE  23   5.665  13.786 -11.668
  181    H    LYS  24           HN       LYS  24   2.703   9.945 -15.160
  182    HA   LYS  24           HA       LYS  24  -0.038   9.942 -14.776
  183   1HB   LYS  24          2HB       LYS  24   0.996  10.619 -16.860
  184   2HB   LYS  24          3HB       LYS  24   1.641   9.012 -17.121
  185   1HG   LYS  24          2HG       LYS  24  -0.328   8.251 -17.976
  186   2HG   LYS  24          3HG       LYS  24  -1.253   8.911 -16.642
  187   1HD   LYS  24          2HD       LYS  24  -1.840  10.783 -17.817
  188   2HD   LYS  24          3HD       LYS  24  -0.218  11.014 -18.440
  189   1HE   LYS  24          2HE       LYS  24  -1.402  10.509 -20.404
  190   2HE   LYS  24          3HE       LYS  24  -0.761   8.936 -19.973
  191   1HZ   LYS  24          1HZ       LYS  24  -2.788   8.185 -19.524
  192   2HZ   LYS  24          2HZ       LYS  24  -3.270   9.540 -18.751
  193   3HZ   LYS  24          3HZ       LYS  24  -3.338   9.460 -20.380
  194    H    GLN  25           HN       GLN  25   2.345   7.319 -14.697
  195    HA   GLN  25           HA       GLN  25   0.431   5.274 -15.003
  196   1HB   GLN  25          2HB       GLN  25   3.302   5.327 -14.001
  197   2HB   GLN  25          3HB       GLN  25   2.369   3.844 -14.056
  198   1HG   GLN  25          2HG       GLN  25   1.973   4.185 -16.505
  199   2HG   GLN  25          3HG       GLN  25   2.908   5.667 -16.449
  200   1HE2  GLN  25          1HE2      GLN  25   5.041   5.606 -16.645
  201   2HE2  GLN  25          2HE2      GLN  25   6.025   4.182 -16.698
  202    H    GLU  26           HN       GLU  26   2.528   5.996 -12.117
  203    HA   GLU  26           HA       GLU  26   1.148   4.583 -10.312
  204   1HB   GLU  26          2HB       GLU  26   1.959   6.422  -8.642
  205   2HB   GLU  26          3HB       GLU  26   3.159   5.527  -9.554
  206   1HG   GLU  26          2HG       GLU  26   2.402   7.728 -11.209
  207   2HG   GLU  26          3HG       GLU  26   2.590   8.384  -9.595
  208    H    VAL  27           HN       VAL  27   0.249   7.699 -11.763
  209    HA   VAL  27           HA       VAL  27  -1.747   8.325  -9.842
  210    HB   VAL  27           HB       VAL  27  -0.913   9.311 -12.542
  211   1HG1  VAL  27          1HG1      VAL  27  -3.574   9.766 -11.228
  212   2HG1  VAL  27          2HG1      VAL  27  -2.799  11.100 -12.118
  213   3HG1  VAL  27          3HG1      VAL  27  -3.171   9.570 -12.951
  214   1HG2  VAL  27          1HG2      VAL  27  -0.662  10.128  -9.740
  215   2HG2  VAL  27          2HG2      VAL  27   0.305  10.591 -11.161
  216   3HG2  VAL  27          3HG2      VAL  27  -1.214  11.446 -10.802
  217    H    SER  28           HN       SER  28  -1.840   7.017 -13.232
  218    HA   SER  28           HA       SER  28  -4.444   6.713 -13.573
  219   1HB   SER  28          2HB       SER  28  -2.045   5.397 -14.545
  220   2HB   SER  28          3HB       SER  28  -3.332   4.216 -14.406
  221    HG   SER  28           HG       SER  28  -4.073   6.691 -15.562
  222    H    GLN  29           HN       GLN  29  -2.308   4.462 -11.699
  223    HA   GLN  29           HA       GLN  29  -4.195   2.572 -11.124
  224   1HB   GLN  29          2HB       GLN  29  -1.624   3.483  -9.901
  225   2HB   GLN  29          3HB       GLN  29  -2.654   2.508  -8.870
  226   1HG   GLN  29          2HG       GLN  29  -2.502   0.621 -10.252
  227   2HG   GLN  29          3HG       GLN  29  -2.226   1.566 -11.702
  228   1HE2  GLN  29          1HE2      GLN  29  -0.385   0.756 -12.446
  229   2HE2  GLN  29          2HE2      GLN  29   1.132   0.729 -11.609
  230    H    ALA  30           HN       ALA  30  -3.437   5.675  -9.448
  231    HA   ALA  30           HA       ALA  30  -4.983   5.347  -7.200
  232   1HB   ALA  30          1HB       ALA  30  -4.562   7.882  -8.834
  233   2HB   ALA  30          2HB       ALA  30  -4.979   7.791  -7.106
  234   3HB   ALA  30          3HB       ALA  30  -3.394   7.210  -7.670
  235    H    ALA  31           HN       ALA  31  -7.097   6.705  -6.779
  236    HA   ALA  31           HA       ALA  31  -8.931   6.097  -8.997
  237   1HB   ALA  31          1HB       ALA  31  -8.904   5.321  -6.205
  238   2HB   ALA  31          2HB       ALA  31 -10.359   6.284  -6.556
  239   3HB   ALA  31          3HB       ALA  31 -10.014   4.815  -7.502
  240    HA   PRO  32           HA       PRO  32 -10.166  10.239  -8.887
  241   1HB   PRO  32          2HB       PRO  32 -12.836  10.142  -9.462
  242   2HB   PRO  32          3HB       PRO  32 -11.588   9.979 -10.679
  243   1HG   PRO  32          2HG       PRO  32 -13.307   7.886  -9.497
  244   2HG   PRO  32          3HG       PRO  32 -12.376   7.832 -10.980
  245   1HD   PRO  32          2HD       PRO  32 -11.701   6.593  -8.483
  246   2HD   PRO  32          3HD       PRO  32 -10.715   6.638  -9.932
  247    H    GLY  33           HN       GLY  33  -9.542  10.284  -6.566
  248   1HA   GLY  33          1HA       GLY  33 -10.894  11.868  -5.023
  249   2HA   GLY  33          2HA       GLY  33 -11.920  10.458  -4.849
  250    H    SER  34           HN       SER  34  -9.492   8.609  -5.224
  251    HA   SER  34           HA       SER  34  -8.954   8.307  -2.513
  252   1HB   SER  34          2HB       SER  34  -8.416   6.913  -4.980
  253   2HB   SER  34          3HB       SER  34  -6.916   7.014  -4.079
  254    HG   SER  34           HG       SER  34  -8.535   6.334  -2.193
  255    HA   PRO  35           HA       PRO  35  -5.566  11.016  -2.082
  256   1HB   PRO  35          2HB       PRO  35  -4.536  10.123   0.286
  257   2HB   PRO  35          3HB       PRO  35  -5.914  11.202   0.186
  258   1HG   PRO  35          2HG       PRO  35  -5.863   8.314   0.815
  259   2HG   PRO  35          3HG       PRO  35  -7.134   9.481   1.119
  260   1HD   PRO  35          2HD       PRO  35  -7.076   7.511  -0.965
  261   2HD   PRO  35          3HD       PRO  35  -8.290   8.753  -0.730
  262    H    GLN  36           HN       GLN  36  -5.045   9.315  -4.062
  263    HA   GLN  36           HA       GLN  36  -2.352   8.461  -3.329
  264   1HB   GLN  36          2HB       GLN  36  -4.280   6.712  -3.989
  265   2HB   GLN  36          3HB       GLN  36  -3.810   7.155  -5.618
  266   1HG   GLN  36          2HG       GLN  36  -2.422   5.290  -5.076
  267   2HG   GLN  36          3HG       GLN  36  -1.374   6.684  -4.911
  268   1HE2  GLN  36          1HE2      GLN  36  -1.387   3.977  -3.676
  269   2HE2  GLN  36          2HE2      GLN  36  -1.303   4.220  -1.963
  270    H    PHE  37           HN       PHE  37  -4.540   9.698  -5.924
  271    HA   PHE  37           HA       PHE  37  -2.563  10.143  -7.830
  272   1HB   PHE  37          2HB       PHE  37  -4.825  10.285  -8.565
  273   2HB   PHE  37          3HB       PHE  37  -5.339  11.131  -7.118
  274    HD1  PHE  37           HD1      PHE  37  -3.500  11.574 -10.305
  275    HD2  PHE  37           HD2      PHE  37  -5.517  13.477  -7.092
  276    HE1  PHE  37           HE1      PHE  37  -3.433  13.751 -11.552
  277    HE2  PHE  37           HE2      PHE  37  -5.450  15.654  -8.340
  278    HZ   PHE  37           HZ       PHE  37  -4.408  15.766 -10.555
  279    H    MET  38           HN       MET  38  -4.182  12.570  -5.647
  280    HA   MET  38           HA       MET  38  -2.601  14.675  -6.311
  281   1HB   MET  38          2HB       MET  38  -4.664  14.168  -4.533
  282   2HB   MET  38          3HB       MET  38  -3.340  14.410  -3.411
  283   1HG   MET  38          2HG       MET  38  -3.834  16.388  -5.667
  284   2HG   MET  38          3HG       MET  38  -4.738  16.500  -4.170
  285   1HE   MET  38          1HE       MET  38  -2.447  17.765  -6.075
  286   2HE   MET  38          2HE       MET  38  -2.126  19.070  -4.907
  287   3HE   MET  38          3HE       MET  38  -0.836  17.919  -5.333
  288    H    GLN  39           HN       GLN  39  -2.050  12.156  -3.776
  289    HA   GLN  39           HA       GLN  39   0.152  13.296  -2.619
  290   1HB   GLN  39          2HB       GLN  39  -1.093  11.311  -1.753
  291   2HB   GLN  39          3HB       GLN  39  -0.421  10.330  -3.040
  292   1HG   GLN  39          2HG       GLN  39   1.726  10.317  -2.114
  293   2HG   GLN  39          3HG       GLN  39   1.523  11.876  -1.340
  294   1HE2  GLN  39          1HE2      GLN  39   2.618   9.801   0.018
  295   2HE2  GLN  39          2HE2      GLN  39   1.563   9.237   1.270
  296    H    THR  40           HN       THR  40  -0.111  11.158  -5.514
  297    HA   THR  40           HA       THR  40   2.621  10.779  -5.927
  298    HB   THR  40           HB       THR  40   0.073  10.650  -7.549
  299    HG1  THR  40           HG1      THR  40   1.030   8.956  -6.088
  300   1HG2  THR  40          1HG2      THR  40   1.312   9.924  -9.534
  301   2HG2  THR  40          2HG2      THR  40   1.874  11.561  -9.119
  302   3HG2  THR  40          3HG2      THR  40   2.866  10.145  -8.696
  303    H    ILE  41           HN       ILE  41   0.534  13.573  -6.542
  304    HA   ILE  41           HA       ILE  41   2.293  14.820  -8.368
  305    HB   ILE  41           HB       ILE  41   0.279  16.168  -6.580
  306   1HG1  ILE  41          2HG1      ILE  41  -0.986  14.390  -7.428
  307   2HG1  ILE  41          3HG1      ILE  41  -1.328  15.726  -8.509
  308   1HG2  ILE  41          1HG2      ILE  41   1.889  17.504  -8.033
  309   2HG2  ILE  41          2HG2      ILE  41   1.021  16.827  -9.433
  310   3HG2  ILE  41          3HG2      ILE  41   0.152  17.828  -8.245
  311   1HD1  ILE  41          1HD1      ILE  41   0.432  13.306  -9.002
  312   2HD1  ILE  41          2HD1      ILE  41  -0.913  13.926  -9.987
  313   3HD1  ILE  41          3HD1      ILE  41   0.643  14.791  -9.962
  314    H    ARG  42           HN       ARG  42   1.866  14.911  -4.792
  315    HA   ARG  42           HA       ARG  42   3.738  16.952  -4.439
  316   1HB   ARG  42          2HB       ARG  42   2.046  15.251  -2.792
  317   2HB   ARG  42          3HB       ARG  42   3.652  15.298  -2.090
  318   1HG   ARG  42          2HG       ARG  42   3.155  17.332  -1.222
  319   2HG   ARG  42          3HG       ARG  42   3.127  17.977  -2.850
  320   1HD   ARG  42          2HD       ARG  42   0.766  17.740  -3.046
  321   2HD   ARG  42          3HD       ARG  42   0.679  16.550  -1.763
  322    HE   ARG  42           HE       ARG  42   1.664  19.178  -0.886
  323   1HH1  ARG  42          2HH2      ARG  42  -1.169  17.149  -1.370
  324   2HH1  ARG  42          1HH2      ARG  42  -2.151  18.033  -0.250
  325   1HH2  ARG  42          2HH1      ARG  42   0.370  20.345   0.591
  326   2HH2  ARG  42          1HH1      ARG  42  -1.270  19.864   0.873
  327    H    LEU  43           HN       LEU  43   3.925  13.435  -4.840
  328    HA   LEU  43           HA       LEU  43   6.484  13.092  -3.699
  329   1HB   LEU  43          2HB       LEU  43   4.457  11.475  -4.614
  330   2HB   LEU  43          3HB       LEU  43   5.700  11.236  -5.826
  331    HG   LEU  43           HG       LEU  43   5.877   9.542  -4.116
  332   1HD1  LEU  43          1HD1      LEU  43   8.075   9.553  -4.398
  333   2HD1  LEU  43          2HD1      LEU  43   7.985  11.256  -4.908
  334   3HD1  LEU  43          3HD1      LEU  43   8.257  10.852  -3.195
  335   1HD2  LEU  43          1HD2      LEU  43   6.698  10.460  -1.771
  336   2HD2  LEU  43          2HD2      LEU  43   5.733  11.874  -2.255
  337   3HD2  LEU  43          3HD2      LEU  43   4.970  10.269  -2.151
  338    H    ALA  44           HN       ALA  44   5.265  14.151  -6.866
  339    HA   ALA  44           HA       ALA  44   7.865  13.900  -8.086
  340   1HB   ALA  44          1HB       ALA  44   6.459  13.705  -9.836
  341   2HB   ALA  44          2HB       ALA  44   5.091  14.348  -8.896
  342   3HB   ALA  44          3HB       ALA  44   6.209  15.464  -9.717
  343    H    VAL  45           HN       VAL  45   5.786  16.392  -6.574
  344    HA   VAL  45           HA       VAL  45   7.413  18.564  -7.412
  345    HB   VAL  45           HB       VAL  45   5.027  18.083  -5.768
  346   1HG1  VAL  45          1HG1      VAL  45   6.319  19.089  -4.009
  347   2HG1  VAL  45          2HG1      VAL  45   6.910  20.366  -5.099
  348   3HG1  VAL  45          3HG1      VAL  45   5.192  20.316  -4.635
  349   1HG2  VAL  45          1HG2      VAL  45   5.903  20.377  -7.557
  350   2HG2  VAL  45          2HG2      VAL  45   4.929  18.970  -8.052
  351   3HG2  VAL  45          3HG2      VAL  45   4.272  20.140  -6.882
  352    H    GLN  46           HN       GLN  46   7.541  16.154  -4.855
  353    HA   GLN  46           HA       GLN  46   9.446  17.769  -3.397
  354   1HB   GLN  46          2HB       GLN  46   7.508  16.354  -2.346
  355   2HB   GLN  46          3HB       GLN  46   8.548  14.973  -2.634
  356   1HG   GLN  46          2HG       GLN  46  10.330  16.727  -1.460
  357   2HG   GLN  46          3HG       GLN  46   8.842  17.188  -0.659
  358   1HE2  GLN  46          1HE2      GLN  46  10.595  16.238   0.968
  359   2HE2  GLN  46          2HE2      GLN  46  10.303  14.603   1.459
  360    H    GLN  47           HN       GLN  47   9.322  15.410  -5.888
  361    HA   GLN  47           HA       GLN  47  11.751  14.107  -5.184
  362   1HB   GLN  47          2HB       GLN  47   9.661  13.857  -7.243
  363   2HB   GLN  47          3HB       GLN  47  11.265  13.603  -7.901
  364   1HG   GLN  47          2HG       GLN  47  11.708  11.978  -5.978
  365   2HG   GLN  47          3HG       GLN  47  10.022  12.140  -5.527
  366   1HE2  GLN  47          1HE2      GLN  47   9.566  10.003  -5.913
  367   2HE2  GLN  47          2HE2      GLN  47   9.445   9.314  -7.497
  368    H    PHE  48           HN       PHE  48  10.915  15.851  -8.260
  369    HA   PHE  48           HA       PHE  48  13.623  16.974  -8.174
  370   1HB   PHE  48          2HB       PHE  48  13.031  17.221 -10.728
  371   2HB   PHE  48          3HB       PHE  48  13.331  15.599 -10.137
  372    HD1  PHE  48           HD1      PHE  48  10.534  17.992 -10.722
  373    HD2  PHE  48           HD2      PHE  48  11.764  13.935 -10.532
  374    HE1  PHE  48           HE1      PHE  48   8.281  17.269 -11.558
  375    HE2  PHE  48           HE2      PHE  48   9.511  13.213 -11.368
  376    HZ   PHE  48           HZ       PHE  48   7.796  14.888 -11.872
  377    H    ASP  49           HN       ASP  49  10.183  17.663  -8.169
  378    HA   ASP  49           HA       ASP  49   9.112  19.533  -7.855
  379   1HB   ASP  49          2HB       ASP  49  11.703  21.120  -8.070
  380   2HB   ASP  49          3HB       ASP  49  10.222  21.608  -7.268
  381    HA   PRO  50           HA       PRO  50   9.327  20.362 -12.274
  382   1HB   PRO  50          2HB       PRO  50   6.640  20.245 -12.757
  383   2HB   PRO  50          3HB       PRO  50   7.692  18.848 -12.856
  384   1HG   PRO  50          2HG       PRO  50   5.751  19.559 -10.743
  385   2HG   PRO  50          3HG       PRO  50   6.485  18.004 -11.082
  386   1HD   PRO  50          2HD       PRO  50   7.187  19.810  -8.967
  387   2HD   PRO  50          3HD       PRO  50   7.997  18.311  -9.377
  388    H    THR  51           HN       THR  51   9.846  22.342 -12.925
  389    HA   THR  51           HA       THR  51   8.973  24.585 -11.534
  390    HB   THR  51           HB       THR  51   9.906  25.764 -13.597
  391    HG1  THR  51           HG1      THR  51  10.785  24.081 -15.154
  392   1HG2  THR  51          1HG2      THR  51  11.787  23.461 -13.181
  393   2HG2  THR  51          2HG2      THR  51  12.107  25.210 -13.095
  394   3HG2  THR  51          3HG2      THR  51  11.342  24.377 -11.720
  395    H    ALA  52           HN       ALA  52   7.716  26.461 -12.478
  396    HA   ALA  52           HA       ALA  52   5.091  25.821 -12.704
  397   1HB   ALA  52          1HB       ALA  52   5.637  28.064 -12.258
  398   2HB   ALA  52          2HB       ALA  52   6.742  28.173 -13.649
  399   3HB   ALA  52          3HB       ALA  52   4.982  28.129 -13.911
  400    H    LYS  53           HN       LYS  53   7.588  25.936 -15.269
  401    HA   LYS  53           HA       LYS  53   5.829  25.795 -17.441
  402   1HB   LYS  53          2HB       LYS  53   8.661  25.771 -16.963
  403   2HB   LYS  53          3HB       LYS  53   8.269  24.473 -18.073
  404   1HG   LYS  53          2HG       LYS  53   8.555  26.323 -19.514
  405   2HG   LYS  53          3HG       LYS  53   6.814  26.242 -19.334
  406   1HD   LYS  53          2HD       LYS  53   6.891  27.992 -17.570
  407   2HD   LYS  53          3HD       LYS  53   8.640  28.044 -17.673
  408   1HE   LYS  53          2HE       LYS  53   8.130  29.812 -19.095
  409   2HE   LYS  53          3HE       LYS  53   8.155  28.509 -20.267
  410   1HZ   LYS  53          1HZ       LYS  53   5.691  29.255 -18.875
  411   2HZ   LYS  53          2HZ       LYS  53   6.157  30.003 -20.250
  412   3HZ   LYS  53          3HZ       LYS  53   5.851  28.399 -20.256
  413    H    ASP  54           HN       ASP  54   7.745  23.167 -15.810
  414    HA   ASP  54           HA       ASP  54   6.686  21.106 -17.223
  415   1HB   ASP  54          2HB       ASP  54   7.499  21.207 -14.280
  416   2HB   ASP  54          3HB       ASP  54   7.226  19.716 -15.159
  417    H    LEU  55           HN       LEU  55   5.317  23.082 -14.614
  418    HA   LEU  55           HA       LEU  55   3.296  21.257 -13.831
  419   1HB   LEU  55          2HB       LEU  55   3.804  24.187 -13.414
  420   2HB   LEU  55          3HB       LEU  55   2.303  23.450 -12.891
  421    HG   LEU  55           HG       LEU  55   5.100  22.934 -11.896
  422   1HD1  LEU  55          1HD1      LEU  55   4.465  24.035 -10.065
  423   2HD1  LEU  55          2HD1      LEU  55   3.065  24.587 -11.017
  424   3HD1  LEU  55          3HD1      LEU  55   2.919  23.158  -9.966
  425   1HD2  LEU  55          1HD2      LEU  55   4.390  20.723 -12.136
  426   2HD2  LEU  55          2HD2      LEU  55   3.982  21.125 -10.451
  427   3HD2  LEU  55          3HD2      LEU  55   2.710  21.110 -11.696
  428    H    GLN  56           HN       GLN  56   3.447  24.072 -16.094
  429    HA   GLN  56           HA       GLN  56   0.813  24.166 -16.749
  430   1HB   GLN  56          2HB       GLN  56   3.376  24.925 -18.074
  431   2HB   GLN  56          3HB       GLN  56   1.995  24.789 -19.144
  432   1HG   GLN  56          2HG       GLN  56   2.182  26.522 -16.638
  433   2HG   GLN  56          3HG       GLN  56   2.152  27.089 -18.295
  434   1HE2  GLN  56          1HE2      GLN  56   0.241  26.050 -19.592
  435   2HE2  GLN  56          2HE2      GLN  56  -1.319  26.191 -18.854
  436    H    ASP  57           HN       ASP  57   3.426  22.121 -18.204
  437    HA   ASP  57           HA       ASP  57   1.714  20.957 -20.084
  438   1HB   ASP  57          2HB       ASP  57   4.066  20.864 -20.517
  439   2HB   ASP  57          3HB       ASP  57   4.425  20.244 -18.919
  440    H    LEU  58           HN       LEU  58   3.183  19.804 -16.951
  441    HA   LEU  58           HA       LEU  58   2.064  17.326 -16.817
  442   1HB   LEU  58          2HB       LEU  58   3.681  17.884 -15.245
  443   2HB   LEU  58          3HB       LEU  58   2.855  19.348 -14.752
  444    HG   LEU  58           HG       LEU  58   1.106  17.999 -13.650
  445   1HD1  LEU  58          1HD1      LEU  58   1.206  15.639 -13.446
  446   2HD1  LEU  58          2HD1      LEU  58   1.389  16.008 -15.178
  447   3HD1  LEU  58          3HD1      LEU  58   2.815  15.567 -14.206
  448   1HD2  LEU  58          1HD2      LEU  58   3.990  17.689 -12.864
  449   2HD2  LEU  58          2HD2      LEU  58   2.718  18.707 -12.146
  450   3HD2  LEU  58          3HD2      LEU  58   2.699  16.946 -11.888
  451    H    LEU  59           HN       LEU  59   0.492  20.456 -16.618
  452    HA   LEU  59           HA       LEU  59  -1.838  19.461 -15.290
  453   1HB   LEU  59          2HB       LEU  59  -1.101  21.761 -15.038
  454   2HB   LEU  59          3HB       LEU  59  -1.273  22.039 -16.760
  455    HG   LEU  59           HG       LEU  59  -3.752  21.490 -16.467
  456   1HD1  LEU  59          1HD1      LEU  59  -4.559  22.020 -14.087
  457   2HD1  LEU  59          2HD1      LEU  59  -3.892  20.400 -14.404
  458   3HD1  LEU  59          3HD1      LEU  59  -2.900  21.627 -13.579
  459   1HD2  LEU  59          1HD2      LEU  59  -2.559  23.806 -16.622
  460   2HD2  LEU  59          2HD2      LEU  59  -4.271  23.716 -16.141
  461   3HD2  LEU  59          3HD2      LEU  59  -3.011  23.945 -14.906
  462    H    GLN  60           HN       GLN  60  -0.944  20.382 -18.679
  463    HA   GLN  60           HA       GLN  60  -3.457  19.299 -19.567
  464   1HB   GLN  60          2HB       GLN  60  -1.411  21.130 -20.629
  465   2HB   GLN  60          3HB       GLN  60  -1.943  19.973 -21.832
  466   1HG   GLN  60          2HG       GLN  60  -3.915  21.550 -20.126
  467   2HG   GLN  60          3HG       GLN  60  -3.296  22.172 -21.642
  468   1HE2  GLN  60          1HE2      GLN  60  -4.625  21.904 -23.248
  469   2HE2  GLN  60          2HE2      GLN  60  -5.668  20.552 -23.544
  470    H    TYR  61           HN       TYR  61  -1.227  17.613 -18.334
  471    HA   TYR  61           HA       TYR  61  -0.845  15.814 -20.633
  472   1HB   TYR  61          2HB       TYR  61   1.280  16.789 -19.800
  473   2HB   TYR  61          3HB       TYR  61   0.804  16.522 -18.135
  474    HD1  TYR  61           HD1      TYR  61   2.024  14.895 -21.217
  475    HD2  TYR  61           HD2      TYR  61   1.078  14.358 -17.079
  476    HE1  TYR  61           HE1      TYR  61   3.232  12.658 -21.224
  477    HE2  TYR  61           HE2      TYR  61   2.288  12.123 -17.100
  478    HH   TYR  61           HH       TYR  61   2.789  10.368 -19.255
  479    H    LEU  62           HN       LEU  62  -1.625  16.194 -17.152
  480    HA   LEU  62           HA       LEU  62  -2.164  13.343 -16.963
  481   1HB   LEU  62          2HB       LEU  62  -1.477  15.501 -15.138
  482   2HB   LEU  62          3HB       LEU  62  -2.851  14.576 -14.565
  483    HG   LEU  62           HG       LEU  62  -0.056  13.594 -15.149
  484   1HD1  LEU  62          1HD1      LEU  62  -1.292  12.780 -12.649
  485   2HD1  LEU  62          2HD1      LEU  62   0.245  13.627 -12.946
  486   3HD1  LEU  62          3HD1      LEU  62  -1.273  14.550 -12.833
  487   1HD2  LEU  62          1HD2      LEU  62  -2.568  12.110 -15.346
  488   2HD2  LEU  62          2HD2      LEU  62  -0.925  11.670 -15.869
  489   3HD2  LEU  62          3HD2      LEU  62  -1.424  11.400 -14.183
  490    H    CYS  63           HN       CYS  63  -3.899  16.445 -16.180
  491    HA   CYS  63           HA       CYS  63  -6.397  15.028 -16.400
  492   1HB   CYS  63          2HB       CYS  63  -7.417  16.956 -15.483
  493   2HB   CYS  63          3HB       CYS  63  -5.905  16.763 -14.617
  494    HG   CYS  63           HG       CYS  63  -7.026  19.072 -16.506
  495    H    SER  64           HN       SER  64  -8.170  16.611 -17.638
  496    HA   SER  64           HA       SER  64  -7.181  16.633 -20.328
  497   1HB   SER  64          2HB       SER  64  -9.566  15.875 -19.274
  498   2HB   SER  64          3HB       SER  64  -9.969  17.531 -19.679
  499    HG   SER  64           HG       SER  64 -10.312  15.793 -21.379
  500    H    SER  65           HN       SER  65  -8.953  18.692 -21.383
  501    HA   SER  65           HA       SER  65  -7.323  20.939 -20.735
  502   1HB   SER  65          2HB       SER  65  -9.610  20.520 -22.703
  503   2HB   SER  65          3HB       SER  65  -8.784  22.055 -22.526
  504    HG   SER  65           HG       SER  65  -7.316  19.624 -23.026
  505    H    LEU  66           HN       LEU  66 -10.687  19.806 -20.227
  506    HA   LEU  66           HA       LEU  66 -11.820  22.187 -19.393
  507   1HB   LEU  66          2HB       LEU  66 -13.265  20.439 -19.853
  508   2HB   LEU  66          3HB       LEU  66 -12.365  19.289 -18.885
  509    HG   LEU  66           HG       LEU  66 -13.189  20.244 -16.834
  510   1HD1  LEU  66          1HD1      LEU  66 -13.286  22.628 -18.088
  511   2HD1  LEU  66          2HD1      LEU  66 -15.013  22.199 -18.112
  512   3HD1  LEU  66          3HD1      LEU  66 -14.136  22.275 -16.565
  513   1HD2  LEU  66          1HD2      LEU  66 -15.706  19.999 -17.228
  514   2HD2  LEU  66          2HD2      LEU  66 -15.286  19.695 -18.931
  515   3HD2  LEU  66          3HD2      LEU  66 -14.665  18.620 -17.655
  516    H    VAL  67           HN       VAL  67 -10.486  19.532 -17.293
  517    HA   VAL  67           HA       VAL  67 -10.644  20.891 -14.922
  518    HB   VAL  67           HB       VAL  67  -8.926  18.706 -16.016
  519   1HG1  VAL  67          1HG1      VAL  67  -8.580  19.871 -13.232
  520   2HG1  VAL  67          2HG1      VAL  67  -7.789  18.413 -13.876
  521   3HG1  VAL  67          3HG1      VAL  67  -7.409  20.010 -14.566
  522   1HG2  VAL  67          1HG2      VAL  67 -10.082  17.794 -13.721
  523   2HG2  VAL  67          2HG2      VAL  67 -11.273  19.010 -14.241
  524   3HG2  VAL  67          3HG2      VAL  67 -10.821  17.681 -15.336
  525    H    ALA  68           HN       ALA  68  -7.862  20.775 -17.252
  526    HA   ALA  68           HA       ALA  68  -6.120  22.364 -15.875
  527   1HB   ALA  68          1HB       ALA  68  -6.022  21.090 -18.198
  528   2HB   ALA  68          2HB       ALA  68  -6.430  22.695 -18.850
  529   3HB   ALA  68          3HB       ALA  68  -4.954  22.478 -17.879
  530    H    SER  69           HN       SER  69  -9.016  23.272 -17.776
  531    HA   SER  69           HA       SER  69  -8.414  26.017 -17.758
  532   1HB   SER  69          2HB       SER  69 -10.396  26.266 -18.935
  533   2HB   SER  69          3HB       SER  69 -10.088  24.567 -19.233
  534    HG   SER  69           HG       SER  69 -12.122  25.785 -17.736
  535    H    LEU  70           HN       LEU  70 -10.372  23.801 -15.696
  536    HA   LEU  70           HA       LEU  70 -11.564  25.786 -14.130
  537   1HB   LEU  70          2HB       LEU  70 -10.942  22.876 -13.651
  538   2HB   LEU  70          3HB       LEU  70 -11.796  23.866 -12.484
  539    HG   LEU  70           HG       LEU  70 -12.757  23.526 -15.330
  540   1HD1  LEU  70          1HD1      LEU  70 -13.442  21.843 -12.907
  541   2HD1  LEU  70          2HD1      LEU  70 -14.339  21.831 -14.445
  542   3HD1  LEU  70          3HD1      LEU  70 -12.638  21.307 -14.402
  543   1HD2  LEU  70          1HD2      LEU  70 -13.521  25.415 -13.649
  544   2HD2  LEU  70          2HD2      LEU  70 -14.688  24.580 -14.703
  545   3HD2  LEU  70          3HD2      LEU  70 -14.532  24.104 -12.995
  546    H    HIS  71           HN       HIS  71  -8.520  23.872 -13.703
  547    HA   HIS  71           HA       HIS  71  -7.856  25.026 -11.256
  548   1HB   HIS  71          2HB       HIS  71  -6.576  23.200 -11.529
  549   2HB   HIS  71          3HB       HIS  71  -6.592  23.315 -13.278
  550    HD1  HIS  71           HD1      HIS  71  -4.401  23.747 -10.408
  551    HD2  HIS  71           HD2      HIS  71  -4.656  25.376 -14.265
  552    HE1  HIS  71           HE1      HIS  71  -2.124  24.789 -10.896
  553    HE2  HIS  71           HE2      HIS  71  -2.324  25.726 -13.300
  554    H    HIS  72           HN       HIS  72  -7.394  26.061 -14.641
  555    HA   HIS  72           HA       HIS  72  -5.457  27.983 -14.216
  556   1HB   HIS  72          2HB       HIS  72  -7.600  27.529 -16.256
  557   2HB   HIS  72          3HB       HIS  72  -6.767  29.070 -16.257
  558    HD1  HIS  72           HD1      HIS  72  -3.873  28.321 -15.757
  559    HD2  HIS  72           HD2      HIS  72  -6.409  26.066 -18.223
  560    HE1  HIS  72           HE1      HIS  72  -2.355  27.008 -17.333
  561    HE2  HIS  72           HE2      HIS  72  -3.968  25.601 -18.787
  562    H    GLN  73           HN       GLN  73  -8.988  28.014 -13.654
  563    HA   GLN  73           HA       GLN  73  -9.128  30.791 -13.273
  564   1HB   GLN  73          2HB       GLN  73 -11.001  28.976 -13.729
  565   2HB   GLN  73          3HB       GLN  73 -11.051  28.843 -11.982
  566   1HG   GLN  73          2HG       GLN  73 -11.011  31.657 -12.746
  567   2HG   GLN  73          3HG       GLN  73 -12.295  30.832 -13.610
  568   1HE2  GLN  73          1HE2      GLN  73 -13.521  32.366 -12.215
  569   2HE2  GLN  73          2HE2      GLN  73 -14.046  31.823 -10.657
  570    H    GLN  74           HN       GLN  74  -9.044  27.974 -10.975
  571    HA   GLN  74           HA       GLN  74  -9.099  29.464  -8.677
  572   1HB   GLN  74          2HB       GLN  74  -8.242  26.708  -9.441
  573   2HB   GLN  74          3HB       GLN  74  -7.604  27.298  -7.921
  574   1HG   GLN  74          2HG       GLN  74  -9.622  27.104  -6.886
  575   2HG   GLN  74          3HG       GLN  74 -10.449  27.956  -8.173
  576   1HE2  GLN  74          1HE2      GLN  74 -10.418  26.605 -10.326
  577   2HE2  GLN  74          2HE2      GLN  74 -10.998  24.980 -10.183
  578    H    LEU  75           HN       LEU  75  -6.301  28.385 -10.693
  579    HA   LEU  75           HA       LEU  75  -4.293  29.277  -8.995
  580   1HB   LEU  75          2HB       LEU  75  -4.494  28.026 -11.456
  581   2HB   LEU  75          3HB       LEU  75  -3.706  29.544 -11.840
  582    HG   LEU  75           HG       LEU  75  -2.150  27.650 -11.384
  583   1HD1  LEU  75          1HD1      LEU  75  -0.544  29.020 -10.535
  584   2HD1  LEU  75          2HD1      LEU  75  -1.786  30.240 -10.903
  585   3HD1  LEU  75          3HD1      LEU  75  -1.592  29.642  -9.238
  586   1HD2  LEU  75          1HD2      LEU  75  -2.104  27.667  -8.552
  587   2HD2  LEU  75          2HD2      LEU  75  -3.785  27.360  -9.048
  588   3HD2  LEU  75          3HD2      LEU  75  -2.475  26.313  -9.647
  589    H    ASP  76           HN       ASP  76  -6.114  30.965 -11.620
  590    HA   ASP  76           HA       ASP  76  -4.681  33.273 -11.634
  591   1HB   ASP  76          2HB       ASP  76  -6.378  32.988 -13.284
  592   2HB   ASP  76          3HB       ASP  76  -7.611  32.638 -12.090
  593    H    SER  77           HN       SER  77  -7.740  32.517  -9.785
  594    HA   SER  77           HA       SER  77  -7.819  34.868  -8.375
  595   1HB   SER  77          2HB       SER  77  -9.056  32.185  -8.198
  596   2HB   SER  77          3HB       SER  77  -8.949  32.998  -6.649
  597    HG   SER  77           HG       SER  77  -9.908  34.476  -8.906
  598    H    LEU  78           HN       LEU  78  -5.874  31.938  -7.940
  599    HA   LEU  78           HA       LEU  78  -5.218  32.321  -5.237
  600   1HB   LEU  78          2HB       LEU  78  -4.770  30.423  -7.211
  601   2HB   LEU  78          3HB       LEU  78  -3.167  31.038  -6.859
  602    HG   LEU  78           HG       LEU  78  -3.482  30.518  -4.469
  603   1HD1  LEU  78          1HD1      LEU  78  -6.187  30.513  -5.055
  604   2HD1  LEU  78          2HD1      LEU  78  -5.813  28.793  -4.794
  605   3HD1  LEU  78          3HD1      LEU  78  -5.433  29.988  -3.531
  606   1HD2  LEU  78          1HD2      LEU  78  -3.399  28.556  -6.638
  607   2HD2  LEU  78          2HD2      LEU  78  -2.391  28.705  -5.177
  608   3HD2  LEU  78          3HD2      LEU  78  -3.965  27.875  -5.093
  609    H    ILE  79           HN       ILE  79  -3.110  32.856  -8.152
  610    HA   ILE  79           HA       ILE  79  -1.174  34.291  -6.860
  611    HB   ILE  79           HB       ILE  79  -2.164  34.139  -9.671
  612   1HG1  ILE  79          2HG1      ILE  79   0.645  33.708  -9.322
  613   2HG1  ILE  79          3HG1      ILE  79  -0.199  32.839  -8.056
  614   1HG2  ILE  79          1HG2      ILE  79  -1.590  36.337  -9.893
  615   2HG2  ILE  79          2HG2      ILE  79  -0.412  36.287  -8.559
  616   3HG2  ILE  79          3HG2      ILE  79   0.004  35.583 -10.141
  617   1HD1  ILE  79          1HD1      ILE  79  -1.798  32.023  -9.968
  618   2HD1  ILE  79          2HD1      ILE  79  -0.497  32.555 -11.060
  619   3HD1  ILE  79          3HD1      ILE  79  -0.179  31.294  -9.845
  620    H    SER  80           HN       SER  80  -4.274  35.446  -8.301
  621    HA   SER  80           HA       SER  80  -3.915  38.096  -8.152
  622   1HB   SER  80          2HB       SER  80  -5.983  36.732  -8.886
  623   2HB   SER  80          3HB       SER  80  -6.476  36.752  -7.205
  624    HG   SER  80           HG       SER  80  -6.963  38.629  -9.011
  625    H    GLU  81           HN       GLU  81  -4.647  35.817  -5.465
  626    HA   GLU  81           HA       GLU  81  -4.995  37.894  -3.580
  627   1HB   GLU  81          2HB       GLU  81  -5.758  35.314  -3.622
  628   2HB   GLU  81          3HB       GLU  81  -4.261  35.100  -2.735
  629   1HG   GLU  81          2HG       GLU  81  -5.009  36.884  -1.109
  630   2HG   GLU  81          3HG       GLU  81  -6.530  37.001  -1.972
  631    H    ALA  82           HN       ALA  82  -2.272  36.039  -4.873
  632    HA   ALA  82           HA       ALA  82  -0.484  36.477  -2.745
  633   1HB   ALA  82          1HB       ALA  82  -0.531  35.050  -5.127
  634   2HB   ALA  82          2HB       ALA  82   0.692  36.305  -5.434
  635   3HB   ALA  82          3HB       ALA  82   0.868  35.214  -4.041
  636    H    GLU  83           HN       GLU  83  -0.744  38.099  -5.994
  637    HA   GLU  83           HA       GLU  83   1.083  40.053  -5.471
  638   1HB   GLU  83          2HB       GLU  83  -1.353  39.946  -7.275
  639   2HB   GLU  83          3HB       GLU  83  -0.350  41.382  -7.218
  640   1HG   GLU  83          2HG       GLU  83   1.668  39.910  -7.716
  641   2HG   GLU  83          3HG       GLU  83   0.573  38.559  -7.927
  642    H    THR  84           HN       THR  84  -2.406  39.877  -4.644
  643    HA   THR  84           HA       THR  84  -2.650  42.566  -3.813
  644    HB   THR  84           HB       THR  84  -4.183  39.966  -3.451
  645    HG1  THR  84           HG1      THR  84  -4.571  42.661  -4.552
  646   1HG2  THR  84          1HG2      THR  84  -5.142  40.832  -1.543
  647   2HG2  THR  84          2HG2      THR  84  -4.400  42.430  -1.799
  648   3HG2  THR  84          3HG2      THR  84  -5.906  42.003  -2.646
  649    H    ARG  85           HN       ARG  85  -1.922  39.511  -2.022
  650    HA   ARG  85           HA       ARG  85  -1.703  40.945   0.403
  651   1HB   ARG  85          2HB       ARG  85  -2.139  38.317  -0.209
  652   2HB   ARG  85          3HB       ARG  85  -0.419  38.241   0.113
  653   1HG   ARG  85          2HG       ARG  85  -2.142  39.736   2.083
  654   2HG   ARG  85          3HG       ARG  85  -2.248  37.987   2.076
  655   1HD   ARG  85          2HD       ARG  85   0.414  38.109   2.099
  656   2HD   ARG  85          3HD       ARG  85   0.148  39.736   2.696
  657    HE   ARG  85           HE       ARG  85  -0.665  38.855   4.723
  658   1HH1  ARG  85          2HH2      ARG  85  -0.404  36.292   2.326
  659   2HH1  ARG  85          1HH2      ARG  85  -0.682  35.020   3.469
  660   1HH2  ARG  85          2HH1      ARG  85  -1.033  37.177   6.232
  661   2HH2  ARG  85          1HH1      ARG  85  -1.043  35.527   5.705
  662    H    GLY  86           HN       GLY  86   0.203  40.977  -2.302
  663   1HA   GLY  86          1HA       GLY  86   2.282  41.789  -2.650
  664   2HA   GLY  86          2HA       GLY  86   2.482  42.004  -0.923
  665    H    ILE  87           HN       ILE  87   2.944  39.828  -3.679
  666    HA   ILE  87           HA       ILE  87   3.676  37.524  -2.315
  667    HB   ILE  87           HB       ILE  87   4.615  38.589  -4.981
  668   1HG1  ILE  87          2HG1      ILE  87   2.301  36.756  -4.287
  669   2HG1  ILE  87          3HG1      ILE  87   2.165  38.431  -4.785
  670   1HG2  ILE  87          1HG2      ILE  87   5.117  36.044  -3.539
  671   2HG2  ILE  87          2HG2      ILE  87   4.704  35.921  -5.266
  672   3HG2  ILE  87          3HG2      ILE  87   6.099  36.899  -4.752
  673   1HD1  ILE  87          1HD1      ILE  87   3.788  37.335  -6.778
  674   2HD1  ILE  87          2HD1      ILE  87   2.638  36.025  -6.419
  675   3HD1  ILE  87          3HD1      ILE  87   2.036  37.627  -6.909
  676    H    THR  88           HN       THR  88   5.784  36.633  -1.809
  677    HA   THR  88           HA       THR  88   7.363  38.121  -0.229
  678    HB   THR  88           HB       THR  88   7.820  35.822  -0.195
  679    HG1  THR  88           HG1      THR  88   9.863  36.933  -0.418
  680   1HG2  THR  88          1HG2      THR  88   7.340  36.041  -3.128
  681   2HG2  THR  88          2HG2      THR  88   8.654  34.925  -2.687
  682   3HG2  THR  88          3HG2      THR  88   7.018  34.677  -2.032
  683    H    GLY  89           HN       GLY  89   8.890  37.202  -3.342
  684   1HA   GLY  89          1HA       GLY  89   9.678  40.035  -3.662
  685   2HA   GLY  89          2HA       GLY  89  10.833  38.722  -3.789
  686    H    TYR  90           HN       TYR  90   7.499  39.466  -5.057
  687    HA   TYR  90           HA       TYR  90   8.113  38.099  -7.513
  688   1HB   TYR  90          2HB       TYR  90   5.859  38.033  -6.452
  689   2HB   TYR  90          3HB       TYR  90   5.809  39.782  -6.360
  690    HD1  TYR  90           HD1      TYR  90   4.518  40.898  -7.929
  691    HD2  TYR  90           HD2      TYR  90   6.201  37.104  -8.968
  692    HE1  TYR  90           HE1      TYR  90   3.324  40.975 -10.173
  693    HE2  TYR  90           HE2      TYR  90   5.002  37.194 -11.208
  694    HH   TYR  90           HH       TYR  90   3.589  40.036 -12.383
  695    H    ASN  91           HN       ASN  91   8.185  39.047  -9.619
  696    HA   ASN  91           HA       ASN  91   8.870  41.876  -9.497
  697   1HB   ASN  91          2HB       ASN  91  10.019  39.531 -10.923
  698   2HB   ASN  91          3HB       ASN  91   9.786  40.918 -11.967
  699   1HD2  ASN  91          1HD2      ASN  91  10.191  43.041 -10.349
  700   2HD2  ASN  91          2HD2      ASN  91  11.815  43.087  -9.751
  701    HA   PRO  92           HA       PRO  92   5.106  41.811 -11.959
  702   1HB   PRO  92          2HB       PRO  92   4.252  44.325 -11.311
  703   2HB   PRO  92          3HB       PRO  92   3.814  42.898 -10.393
  704   1HG   PRO  92          2HG       PRO  92   5.757  45.019  -9.708
  705   2HG   PRO  92          3HG       PRO  92   5.000  43.841  -8.654
  706   1HD   PRO  92          2HD       PRO  92   7.687  43.771  -9.655
  707   2HD   PRO  92          3HD       PRO  92   6.893  42.538  -8.696
  708    H    LEU  93           HN       LEU  93   7.679  44.115 -11.898
  709    HA   LEU  93           HA       LEU  93   6.985  45.560 -14.157
  710   1HB   LEU  93          2HB       LEU  93   9.006  46.522 -13.940
  711   2HB   LEU  93          3HB       LEU  93   8.888  45.785 -12.355
  712    HG   LEU  93           HG       LEU  93  11.102  45.444 -13.205
  713   1HD1  LEU  93          1HD1      LEU  93  10.420  42.696 -13.707
  714   2HD1  LEU  93          2HD1      LEU  93  11.166  43.435 -12.270
  715   3HD1  LEU  93          3HD1      LEU  93   9.394  43.345 -12.406
  716   1HD2  LEU  93          1HD2      LEU  93  10.042  45.483 -15.693
  717   2HD2  LEU  93          2HD2      LEU  93  11.679  44.897 -15.313
  718   3HD2  LEU  93          3HD2      LEU  93  10.340  43.739 -15.499
  719    H    ALA  94           HN       ALA  94   8.419  42.318 -13.768
  720    HA   ALA  94           HA       ALA  94   9.289  42.042 -16.428
  721   1HB   ALA  94          1HB       ALA  94  10.015  40.666 -14.462
  722   2HB   ALA  94          2HB       ALA  94   8.407  39.902 -14.450
  723   3HB   ALA  94          3HB       ALA  94   9.485  39.686 -15.850
  724    H    GLY  95           HN       GLY  95   6.399  40.568 -14.772
  725   1HA   GLY  95          1HA       GLY  95   4.239  41.059 -15.878
  726   2HA   GLY  95          2HA       GLY  95   5.027  40.664 -17.392
  727    HA   PRO  96           HA       PRO  96   4.604  36.389 -16.598
  728   1HB   PRO  96          2HB       PRO  96   7.059  35.188 -16.654
  729   2HB   PRO  96          3HB       PRO  96   6.202  35.685 -18.100
  730   1HG   PRO  96          2HG       PRO  96   8.531  36.956 -16.796
  731   2HG   PRO  96          3HG       PRO  96   7.934  37.172 -18.430
  732   1HD   PRO  96          2HD       PRO  96   7.598  38.979 -16.228
  733   2HD   PRO  96          3HD       PRO  96   6.905  39.138 -17.830
  734    H    LEU  97           HN       LEU  97   4.653  34.474 -15.213
  735    HA   LEU  97           HA       LEU  97   5.644  35.269 -12.564
  736   1HB   LEU  97          2HB       LEU  97   3.254  35.468 -12.604
  737   2HB   LEU  97          3HB       LEU  97   3.074  33.876 -13.314
  738    HG   LEU  97           HG       LEU  97   4.331  33.115 -11.098
  739   1HD1  LEU  97          1HD1      LEU  97   3.601  35.909 -10.576
  740   2HD1  LEU  97          2HD1      LEU  97   3.017  34.764  -9.344
  741   3HD1  LEU  97          3HD1      LEU  97   4.752  34.840  -9.739
  742   1HD2  LEU  97          1HD2      LEU  97   2.160  32.654 -10.092
  743   2HD2  LEU  97          2HD2      LEU  97   1.389  33.841 -11.171
  744   3HD2  LEU  97          3HD2      LEU  97   2.117  32.365 -11.847
  745    H    ARG  98           HN       ARG  98   4.773  32.529 -14.765
  746    HA   ARG  98           HA       ARG  98   6.017  30.616 -13.187
  747   1HB   ARG  98          2HB       ARG  98   5.954  29.233 -15.337
  748   2HB   ARG  98          3HB       ARG  98   4.411  29.914 -14.859
  749   1HG   ARG  98          2HG       ARG  98   5.620  31.921 -16.457
  750   2HG   ARG  98          3HG       ARG  98   5.985  30.418 -17.280
  751   1HD   ARG  98          2HD       ARG  98   3.884  30.925 -18.192
  752   2HD   ARG  98          3HD       ARG  98   3.424  29.868 -16.872
  753    HE   ARG  98           HE       ARG  98   2.444  31.693 -15.767
  754   1HH1  ARG  98          2HH2      ARG  98   4.527  32.868 -18.348
  755   2HH1  ARG  98          1HH2      ARG  98   3.999  34.511 -18.200
  756   1HH2  ARG  98          2HH1      ARG  98   1.747  33.860 -15.571
  757   2HH2  ARG  98          1HH1      ARG  98   2.407  35.078 -16.610
  758    H    VAL  99           HN       VAL  99   7.273  33.131 -15.204
  759    HA   VAL  99           HA       VAL  99   9.642  31.796 -16.049
  760    HB   VAL  99           HB       VAL  99   8.839  34.707 -15.907
  761   1HG1  VAL  99          1HG1      VAL  99  11.263  33.412 -17.196
  762   2HG1  VAL  99          2HG1      VAL  99  10.724  35.081 -17.503
  763   3HG1  VAL  99          3HG1      VAL  99  11.251  34.601 -15.871
  764   1HG2  VAL  99          1HG2      VAL  99   8.279  34.540 -18.202
  765   2HG2  VAL  99          2HG2      VAL  99   9.059  32.948 -18.360
  766   3HG2  VAL  99          3HG2      VAL  99   7.552  33.110 -17.428
  767    H    GLN 100           HN       GLN 100   9.063  34.492 -13.672
  768    HA   GLN 100           HA       GLN 100  11.619  34.168 -12.567
  769   1HB   GLN 100          2HB       GLN 100  10.827  35.788 -10.864
  770   2HB   GLN 100          3HB       GLN 100  10.422  36.313 -12.486
  771   1HG   GLN 100          2HG       GLN 100   8.112  35.334 -12.189
  772   2HG   GLN 100          3HG       GLN 100   8.529  34.909 -10.540
  773   1HE2  GLN 100          1HE2      GLN 100   8.220  37.581 -12.824
  774   2HE2  GLN 100          2HE2      GLN 100   7.872  38.831 -11.676
  775    H    ALA 101           HN       ALA 101   8.889  32.203 -12.395
  776    HA   ALA 101           HA       ALA 101   9.139  31.495  -9.611
  777   1HB   ALA 101          1HB       ALA 101   7.373  29.846 -10.207
  778   2HB   ALA 101          2HB       ALA 101   6.946  31.502 -10.703
  779   3HB   ALA 101          3HB       ALA 101   7.521  30.329 -11.914
  780    H    ASN 102           HN       ASN 102  10.240  30.380 -12.818
  781    HA   ASN 102           HA       ASN 102  11.296  27.980 -11.629
  782   1HB   ASN 102          2HB       ASN 102  11.738  28.923 -14.497
  783   2HB   ASN 102          3HB       ASN 102  11.764  27.277 -13.894
  784   1HD2  ASN 102          1HD2      ASN 102  10.263  28.003 -16.068
  785   2HD2  ASN 102          2HD2      ASN 102   8.572  27.892 -15.714
  786    H    ASN 103           HN       ASN 103  12.210  30.998 -11.263
  787    HA   ASN 103           HA       ASN 103  14.830  30.936 -12.398
  788   1HB   ASN 103          2HB       ASN 103  13.082  32.959 -11.583
  789   2HB   ASN 103          3HB       ASN 103  14.251  32.949 -10.278
  790   1HD2  ASN 103          1HD2      ASN 103  14.661  35.114 -11.150
  791   2HD2  ASN 103          2HD2      ASN 103  15.824  35.315 -12.419
  792    HA   PRO 104           HA       PRO 104  16.705  29.313  -8.780
  793   1HB   PRO 104          2HB       PRO 104  19.269  30.222  -9.032
  794   2HB   PRO 104          3HB       PRO 104  18.657  28.830  -9.902
  795   1HG   PRO 104          2HG       PRO 104  19.195  31.556 -10.912
  796   2HG   PRO 104          3HG       PRO 104  18.998  30.068 -11.817
  797   1HD   PRO 104          2HD       PRO 104  17.066  32.168 -11.523
  798   2HD   PRO 104          3HD       PRO 104  16.829  30.631 -12.332
  799    H    GLN 105           HN       GLN 105  17.068  32.731  -9.341
  800    HA   GLN 105           HA       GLN 105  17.871  33.249  -6.697
  801   1HB   GLN 105          2HB       GLN 105  17.511  35.615  -7.295
  802   2HB   GLN 105          3HB       GLN 105  18.383  34.780  -8.565
  803   1HG   GLN 105          2HG       GLN 105  16.034  34.377  -9.649
  804   2HG   GLN 105          3HG       GLN 105  15.455  35.602  -8.538
  805   1HE2  GLN 105          1HE2      GLN 105  16.619  37.678  -8.505
  806   2HE2  GLN 105          2HE2      GLN 105  17.218  38.332  -9.992
  807    H    GLN 106           HN       GLN 106  14.727  33.517  -8.483
  808    HA   GLN 106           HA       GLN 106  13.385  34.302  -6.099
  809   1HB   GLN 106          2HB       GLN 106  12.673  33.890  -8.977
  810   2HB   GLN 106          3HB       GLN 106  11.365  33.701  -7.826
  811   1HG   GLN 106          2HG       GLN 106  13.213  36.123  -7.774
  812   2HG   GLN 106          3HG       GLN 106  11.774  36.080  -8.772
  813   1HE2  GLN 106          1HE2      GLN 106   9.722  35.529  -7.693
  814   2HE2  GLN 106          2HE2      GLN 106   9.426  36.124  -6.093
  815    H    GLN 107           HN       GLN 107  14.117  32.383  -4.799
  816    HA   GLN 107           HA       GLN 107  12.954  29.882  -5.579
  817   1HB   GLN 107          2HB       GLN 107  14.157  28.951  -3.688
  818   2HB   GLN 107          3HB       GLN 107  15.233  30.045  -4.535
  819   1HG   GLN 107          2HG       GLN 107  13.997  31.749  -2.711
  820   2HG   GLN 107          3HG       GLN 107  14.099  30.256  -1.800
  821   1HE2  GLN 107          1HE2      GLN 107  15.488  32.253  -0.834
  822   2HE2  GLN 107          2HE2      GLN 107  17.191  32.103  -1.108
  823    H    GLY 108           HN       GLY 108  12.048  32.697  -3.799
  824   1HA   GLY 108          1HA       GLY 108  10.423  31.512  -1.796
  825   2HA   GLY 108          2HA       GLY 108  10.369  33.166  -2.371
  826    H    LEU 109           HN       LEU 109   9.577  33.181  -4.924
  827    HA   LEU 109           HA       LEU 109   6.878  32.323  -4.754
  828   1HB   LEU 109          2HB       LEU 109   8.420  34.168  -6.244
  829   2HB   LEU 109          3HB       LEU 109   7.665  33.094  -7.404
  830    HG   LEU 109           HG       LEU 109   6.110  34.502  -5.225
  831   1HD1  LEU 109          1HD1      LEU 109   5.391  36.030  -7.152
  832   2HD1  LEU 109          2HD1      LEU 109   6.997  36.301  -6.433
  833   3HD1  LEU 109          3HD1      LEU 109   6.850  35.451  -7.990
  834   1HD2  LEU 109          1HD2      LEU 109   5.096  32.477  -6.260
  835   2HD2  LEU 109          2HD2      LEU 109   4.165  33.969  -6.531
  836   3HD2  LEU 109          3HD2      LEU 109   5.166  33.296  -7.839
  837    H    ARG 110           HN       ARG 110   9.850  30.839  -5.745
  838    HA   ARG 110           HA       ARG 110   8.855  29.210  -7.755
  839   1HB   ARG 110          2HB       ARG 110  11.270  29.517  -7.409
  840   2HB   ARG 110          3HB       ARG 110  11.175  28.831  -5.799
  841   1HG   ARG 110          2HG       ARG 110  10.389  26.650  -6.825
  842   2HG   ARG 110          3HG       ARG 110  10.628  27.350  -8.414
  843   1HD   ARG 110          2HD       ARG 110  12.658  26.181  -8.021
  844   2HD   ARG 110          3HD       ARG 110  13.072  27.841  -7.642
  845    HE   ARG 110           HE       ARG 110  12.086  26.415  -5.302
  846   1HH1  ARG 110          2HH2      ARG 110  14.930  26.956  -7.303
  847   2HH1  ARG 110          1HH2      ARG 110  16.051  26.573  -6.037
  848   1HH2  ARG 110          2HH1      ARG 110  13.564  25.908  -3.633
  849   2HH2  ARG 110          1HH1      ARG 110  15.268  25.973  -3.937
  850    H    ARG 111           HN       ARG 111   9.499  28.542  -4.230
  851    HA   ARG 111           HA       ARG 111   8.341  26.005  -4.346
  852   1HB   ARG 111          2HB       ARG 111   8.388  26.201  -1.802
  853   2HB   ARG 111          3HB       ARG 111   9.929  26.503  -2.580
  854   1HG   ARG 111          2HG       ARG 111   9.948  28.729  -1.991
  855   2HG   ARG 111          3HG       ARG 111   8.230  28.928  -2.269
  856   1HD   ARG 111          2HD       ARG 111   7.847  28.785  -0.037
  857   2HD   ARG 111          3HD       ARG 111   8.499  27.158  -0.023
  858    HE   ARG 111           HE       ARG 111  10.770  28.747  -0.058
  859   1HH1  ARG 111          2HH2      ARG 111   7.920  28.601   2.001
  860   2HH1  ARG 111          1HH2      ARG 111   8.751  29.172   3.409
  861   1HH2  ARG 111          2HH1      ARG 111  11.867  29.500   1.800
  862   2HH2  ARG 111          1HH1      ARG 111  11.011  29.687   3.294
  863    H    GLU 112           HN       GLU 112   7.108  29.292  -3.819
  864    HA   GLU 112           HA       GLU 112   4.730  28.559  -2.552
  865   1HB   GLU 112          2HB       GLU 112   5.605  30.848  -2.456
  866   2HB   GLU 112          3HB       GLU 112   5.468  31.019  -4.195
  867   1HG   GLU 112          2HG       GLU 112   3.558  32.116  -3.081
  868   2HG   GLU 112          3HG       GLU 112   2.998  30.767  -4.049
  869    H    TYR 113           HN       TYR 113   5.672  29.040  -5.999
  870    HA   TYR 113           HA       TYR 113   3.090  28.812  -7.063
  871   1HB   TYR 113          2HB       TYR 113   5.420  29.585  -8.037
  872   2HB   TYR 113          3HB       TYR 113   5.772  27.882  -8.247
  873    HD1  TYR 113           HD1      TYR 113   4.703  30.701  -9.931
  874    HD2  TYR 113           HD2      TYR 113   3.684  26.572  -9.473
  875    HE1  TYR 113           HE1      TYR 113   3.533  30.732 -12.188
  876    HE2  TYR 113           HE2      TYR 113   2.519  26.616 -11.732
  877    HH   TYR 113           HH       TYR 113   2.138  29.637 -13.505
  878    H    GLN 114           HN       GLN 114   5.655  26.383  -6.322
  879    HA   GLN 114           HA       GLN 114   4.471  24.257  -7.590
  880   1HB   GLN 114          2HB       GLN 114   6.382  24.548  -5.272
  881   2HB   GLN 114          3HB       GLN 114   5.737  22.958  -5.631
  882   1HG   GLN 114          2HG       GLN 114   6.784  22.843  -7.728
  883   2HG   GLN 114          3HG       GLN 114   6.818  24.583  -7.930
  884   1HE2  GLN 114          1HE2      GLN 114   8.996  24.507  -8.480
  885   2HE2  GLN 114          2HE2      GLN 114  10.256  24.299  -7.309
  886    H    GLN 115           HN       GLN 115   3.930  25.643  -4.316
  887    HA   GLN 115           HA       GLN 115   2.192  23.535  -3.568
  888   1HB   GLN 115          2HB       GLN 115   3.618  25.095  -2.048
  889   2HB   GLN 115          3HB       GLN 115   2.335  26.271  -2.257
  890   1HG   GLN 115          2HG       GLN 115   0.846  24.055  -1.617
  891   2HG   GLN 115          3HG       GLN 115   2.321  23.691  -0.743
  892   1HE2  GLN 115          1HE2      GLN 115   3.194  25.325   0.696
  893   2HE2  GLN 115          2HE2      GLN 115   2.127  26.387   1.552
  894    H    LEU 116           HN       LEU 116   1.693  27.079  -4.245
  895    HA   LEU 116           HA       LEU 116  -1.024  27.126  -4.135
  896   1HB   LEU 116          2HB       LEU 116  -0.434  29.222  -4.483
  897   2HB   LEU 116          3HB       LEU 116   1.100  28.752  -5.188
  898    HG   LEU 116           HG       LEU 116  -1.359  28.545  -6.884
  899   1HD1  LEU 116          1HD1      LEU 116   0.074  31.171  -6.404
  900   2HD1  LEU 116          2HD1      LEU 116  -1.288  30.870  -7.510
  901   3HD1  LEU 116          3HD1      LEU 116  -1.526  30.748  -5.750
  902   1HD2  LEU 116          1HD2      LEU 116   1.302  29.621  -7.750
  903   2HD2  LEU 116          2HD2      LEU 116   1.108  27.875  -7.463
  904   3HD2  LEU 116          3HD2      LEU 116   0.086  28.697  -8.667
  905    H    TRP 117           HN       TRP 117   1.086  25.795  -6.679
  906    HA   TRP 117           HA       TRP 117  -0.915  25.567  -8.648
  907   1HB   TRP 117          2HB       TRP 117   1.515  25.515  -9.077
  908   2HB   TRP 117          3HB       TRP 117   1.621  23.963  -8.271
  909    HD1  TRP 117           HD1      TRP 117   0.225  25.525 -11.521
  910    HE1  TRP 117           HE1      TRP 117  -0.201  23.678 -13.356
  911    HE3  TRP 117           HE3      TRP 117   1.160  21.552  -8.488
  912    HZ2  TRP 117           HZ2      TRP 117  -0.102  20.825 -13.333
  913    HZ3  TRP 117           HZ3      TRP 117   0.974  19.270  -9.473
  914    HH2  TRP 117           HH2      TRP 117   0.367  18.872 -11.808
  915    H    LEU 118           HN       LEU 118   0.487  23.248  -6.222
  916    HA   LEU 118           HA       LEU 118  -1.175  21.119  -6.859
  917   1HB   LEU 118          2HB       LEU 118   0.221  21.879  -4.294
  918   2HB   LEU 118          3HB       LEU 118  -0.605  20.353  -4.534
  919    HG   LEU 118           HG       LEU 118   1.694  21.314  -6.257
  920   1HD1  LEU 118          1HD1      LEU 118   1.994  20.741  -3.647
  921   2HD1  LEU 118          2HD1      LEU 118   2.103  19.098  -4.326
  922   3HD1  LEU 118          3HD1      LEU 118   3.220  20.367  -4.883
  923   1HD2  LEU 118          1HD2      LEU 118  -0.191  19.309  -6.710
  924   2HD2  LEU 118          2HD2      LEU 118   1.373  19.521  -7.532
  925   3HD2  LEU 118          3HD2      LEU 118   1.251  18.449  -6.117
  926    H    ALA 119           HN       ALA 119  -1.778  24.118  -5.118
  927    HA   ALA 119           HA       ALA 119  -3.972  23.272  -3.599
  928   1HB   ALA 119          1HB       ALA 119  -3.591  25.358  -2.859
  929   2HB   ALA 119          2HB       ALA 119  -2.574  25.715  -4.275
  930   3HB   ALA 119          3HB       ALA 119  -4.333  25.981  -4.352
  931    H    ALA 120           HN       ALA 120  -3.908  25.119  -6.736
  932    HA   ALA 120           HA       ALA 120  -6.639  24.858  -7.206
  933   1HB   ALA 120          1HB       ALA 120  -5.494  26.529  -8.403
  934   2HB   ALA 120          2HB       ALA 120  -4.206  25.412  -8.917
  935   3HB   ALA 120          3HB       ALA 120  -5.829  25.296  -9.641
  936    H    PHE 121           HN       PHE 121  -3.953  22.608  -7.556
  937    HA   PHE 121           HA       PHE 121  -5.180  20.938  -9.477
  938   1HB   PHE 121          2HB       PHE 121  -2.711  21.250  -8.176
  939   2HB   PHE 121          3HB       PHE 121  -3.320  19.791  -7.421
  940    HD1  PHE 121           HD1      PHE 121  -3.417  21.103 -10.923
  941    HD2  PHE 121           HD2      PHE 121  -2.325  17.928  -8.328
  942    HE1  PHE 121           HE1      PHE 121  -2.640  19.758 -12.895
  943    HE2  PHE 121           HE2      PHE 121  -1.547  16.583 -10.300
  944    HZ   PHE 121           HZ       PHE 121  -1.715  17.515 -12.559
  945    H    ALA 122           HN       ALA 122  -5.155  21.082  -5.884
  946    HA   ALA 122           HA       ALA 122  -6.786  18.668  -5.792
  947   1HB   ALA 122          1HB       ALA 122  -4.798  19.876  -4.128
  948   2HB   ALA 122          2HB       ALA 122  -6.329  19.863  -3.219
  949   3HB   ALA 122          3HB       ALA 122  -5.668  18.345  -3.873
  950    H    ALA 123           HN       ALA 123  -7.270  21.881  -6.433
  951    HA   ALA 123           HA       ALA 123  -9.554  22.242  -4.689
  952   1HB   ALA 123          1HB       ALA 123  -9.555  24.473  -5.487
  953   2HB   ALA 123          2HB       ALA 123  -7.832  24.035  -5.386
  954   3HB   ALA 123          3HB       ALA 123  -8.659  24.037  -6.962
  955    H    LEU 124           HN       LEU 124  -8.981  20.361  -7.329
  956    HA   LEU 124           HA       LEU 124 -11.275  21.110  -8.892
  957   1HB   LEU 124          2HB       LEU 124  -9.480  18.687  -9.078
  958   2HB   LEU 124          3HB       LEU 124 -10.659  19.202 -10.268
  959    HG   LEU 124           HG       LEU 124  -8.319  20.936  -9.456
  960   1HD1  LEU 124          1HD1      LEU 124  -7.317  20.103 -11.666
  961   2HD1  LEU 124          2HD1      LEU 124  -7.221  19.028 -10.251
  962   3HD1  LEU 124          3HD1      LEU 124  -8.442  18.732 -11.511
  963   1HD2  LEU 124          1HD2      LEU 124 -10.407  21.026 -11.606
  964   2HD2  LEU 124          2HD2      LEU 124  -9.793  22.321 -10.552
  965   3HD2  LEU 124          3HD2      LEU 124  -8.800  21.732 -11.906
  966    HA   PRO 125           HA       PRO 125 -14.135  18.553  -6.921
  967   1HB   PRO 125          2HB       PRO 125 -15.825  17.858  -8.952
  968   2HB   PRO 125          3HB       PRO 125 -15.885  19.412  -8.144
  969   1HG   PRO 125          2HG       PRO 125 -14.827  18.756 -10.826
  970   2HG   PRO 125          3HG       PRO 125 -15.283  20.319 -10.179
  971   1HD   PRO 125          2HD       PRO 125 -12.618  19.313 -10.517
  972   2HD   PRO 125          3HD       PRO 125 -13.080  20.827  -9.763
  973    H    GLY 126           HN       GLY 126 -11.876  17.189  -7.004
  974   1HA   GLY 126          1HA       GLY 126 -11.548  14.926  -6.523
  975   2HA   GLY 126          2HA       GLY 126 -12.884  14.493  -7.573
  976    H    SER 127           HN       SER 127  -9.826  16.441  -7.943
  977    HA   SER 127           HA       SER 127  -9.431  16.059 -10.555
  978   1HB   SER 127          2HB       SER 127  -7.967  17.476  -9.237
  979   2HB   SER 127          3HB       SER 127  -7.391  16.115  -8.295
  980    HG   SER 127           HG       SER 127  -6.886  15.445 -10.825
  981    H    ALA 128           HN       ALA 128  -8.234  14.524 -11.887
  982    HA   ALA 128           HA       ALA 128  -7.379  12.545 -12.461
  983   1HB   ALA 128          1HB       ALA 128  -6.728  12.678  -9.728
  984   2HB   ALA 128          2HB       ALA 128  -7.503  11.090  -9.939
  985   3HB   ALA 128          3HB       ALA 128  -6.088  11.528 -10.925
  986    H    LYS 129           HN       LYS 129  -8.860  11.547 -13.733
  987    HA   LYS 129           HA       LYS 129 -10.654   9.684 -12.591
  988   1HB   LYS 129          2HB       LYS 129 -11.868  11.804 -12.078
  989   2HB   LYS 129          3HB       LYS 129 -11.934  12.156 -13.792
  990   1HG   LYS 129          2HG       LYS 129 -13.179  10.035 -14.197
  991   2HG   LYS 129          3HG       LYS 129 -13.080   9.638 -12.493
  992   1HD   LYS 129          2HD       LYS 129 -14.241  12.322 -13.204
  993   2HD   LYS 129          3HD       LYS 129 -15.216  10.912 -13.571
  994   1HE   LYS 129          2HE       LYS 129 -14.641  10.178 -11.094
  995   2HE   LYS 129          3HE       LYS 129 -14.221  11.864 -10.867
  996   1HZ   LYS 129          1HZ       LYS 129 -16.600  11.144 -10.452
  997   2HZ   LYS 129          2HZ       LYS 129 -16.370  12.515 -11.308
  998   3HZ   LYS 129          3HZ       LYS 129 -16.777  11.134 -12.075
  999    H    ASP 130           HN       ASP 130 -11.421   8.226 -14.171
 1000    HA   ASP 130           HA       ASP 130 -11.651   8.635 -16.804
 1001   1HB   ASP 130          2HB       ASP 130  -8.841   8.635 -16.041
 1002   2HB   ASP 130          3HB       ASP 130  -9.161   7.241 -17.054
 1003    HA   PRO 131           HA       PRO 131 -12.669   4.468 -15.653
 1004   1HB   PRO 131          2HB       PRO 131 -14.508   4.002 -17.621
 1005   2HB   PRO 131          3HB       PRO 131 -14.909   4.767 -16.096
 1006   1HG   PRO 131          2HG       PRO 131 -14.604   6.001 -18.764
 1007   2HG   PRO 131          3HG       PRO 131 -15.402   6.644 -17.343
 1008   1HD   PRO 131          2HD       PRO 131 -12.821   7.390 -18.346
 1009   2HD   PRO 131          3HD       PRO 131 -13.569   7.946 -16.862
 1010    H    SER 132           HN       SER 132 -12.199   2.328 -16.246
 1011    HA   SER 132           HA       SER 132 -10.118   2.292 -18.163
 1012   1HB   SER 132          2HB       SER 132 -11.059   0.630 -16.011
 1013   2HB   SER 132          3HB       SER 132 -10.973  -0.370 -17.448
 1014    HG   SER 132           HG       SER 132  -8.944  -0.358 -16.320
 1015    H    TRP 133           HN       TRP 133 -13.583   1.550 -18.077
 1016    HA   TRP 133           HA       TRP 133 -13.592  -0.071 -20.414
 1017   1HB   TRP 133          2HB       TRP 133 -16.095   0.502 -20.297
 1018   2HB   TRP 133          3HB       TRP 133 -15.382  -0.486 -19.038
 1019    HD1  TRP 133           HD1      TRP 133 -15.582   0.439 -16.559
 1020    HE1  TRP 133           HE1      TRP 133 -16.606   2.558 -15.365
 1021    HE3  TRP 133           HE3      TRP 133 -16.420   3.083 -20.820
 1022    HZ2  TRP 133           HZ2      TRP 133 -17.629   5.046 -16.317
 1023    HZ3  TRP 133           HZ3      TRP 133 -17.436   5.349 -20.599
 1024    HH2  TRP 133           HH2      TRP 133 -18.035   6.336 -18.445
 1025    H    ALA 134           HN       ALA 134 -13.049   3.251 -19.781
 1026    HA   ALA 134           HA       ALA 134 -14.397   4.399 -21.973
 1027   1HB   ALA 134          1HB       ALA 134 -13.029   5.290 -19.750
 1028   2HB   ALA 134          2HB       ALA 134 -11.898   5.689 -21.067
 1029   3HB   ALA 134          3HB       ALA 134 -13.563   6.319 -21.101
 1030    H    SER 135           HN       SER 135 -11.810   2.186 -21.807
 1031    HA   SER 135           HA       SER 135 -11.051   2.959 -24.509
 1032   1HB   SER 135          2HB       SER 135  -8.780   2.813 -24.079
 1033   2HB   SER 135          3HB       SER 135  -9.330   3.397 -22.521
 1034    HG   SER 135           HG       SER 135  -8.902   1.481 -21.588
 1035    H    ILE 136           HN       ILE 136 -13.040   1.007 -23.359
 1036    HA   ILE 136           HA       ILE 136 -11.788  -1.471 -24.321
 1037    HB   ILE 136           HB       ILE 136 -13.866  -0.975 -22.203
 1038   1HG1  ILE 136          2HG1      ILE 136 -11.323  -2.614 -22.098
 1039   2HG1  ILE 136          3HG1      ILE 136 -11.383  -0.913 -21.680
 1040   1HG2  ILE 136          1HG2      ILE 136 -13.290  -3.515 -23.726
 1041   2HG2  ILE 136          2HG2      ILE 136 -13.967  -3.523 -22.081
 1042   3HG2  ILE 136          3HG2      ILE 136 -14.855  -2.732 -23.404
 1043   1HD1  ILE 136          1HD1      ILE 136 -12.153  -3.196 -20.074
 1044   2HD1  ILE 136          2HD1      ILE 136 -12.073  -1.482 -19.603
 1045   3HD1  ILE 136          3HD1      ILE 136 -13.568  -2.141 -20.309
 1046    H    LEU 137           HN       LEU 137 -12.427  -2.025 -26.327
 1047    HA   LEU 137           HA       LEU 137 -15.233  -1.665 -26.992
 1048   1HB   LEU 137          2HB       LEU 137 -13.314  -0.844 -29.096
 1049   2HB   LEU 137          3HB       LEU 137 -14.958  -0.318 -28.793
 1050    HG   LEU 137           HG       LEU 137 -13.875   0.820 -26.663
 1051   1HD1  LEU 137          1HD1      LEU 137 -11.526   1.516 -28.172
 1052   2HD1  LEU 137          2HD1      LEU 137 -11.663   0.864 -26.521
 1053   3HD1  LEU 137          3HD1      LEU 137 -11.581  -0.244 -27.910
 1054   1HD2  LEU 137          1HD2      LEU 137 -13.300   2.181 -29.277
 1055   2HD2  LEU 137          2HD2      LEU 137 -14.976   1.795 -28.817
 1056   3HD2  LEU 137          3HD2      LEU 137 -13.985   2.841 -27.772
 1057    H    GLN 138           HN       GLN 138 -15.820  -2.941 -28.982
 1058    HA   GLN 138           HA       GLN 138 -14.309  -5.392 -28.886
 1059   1HB   GLN 138          2HB       GLN 138 -16.776  -5.463 -28.643
 1060   2HB   GLN 138          3HB       GLN 138 -16.968  -4.720 -30.218
 1061   1HG   GLN 138          2HG       GLN 138 -15.278  -6.883 -30.762
 1062   2HG   GLN 138          3HG       GLN 138 -16.344  -7.529 -29.530
 1063   1HE2  GLN 138          1HE2      GLN 138 -16.130  -8.153 -32.369
 1064   2HE2  GLN 138          2HE2      GLN 138 -17.690  -7.896 -33.077
 1065    H    GLY 139           HN       GLY 139 -12.671  -5.722 -30.322
 1066   1HA   GLY 139          1HA       GLY 139 -12.318  -4.063 -32.607
 1067   2HA   GLY 139          2HA       GLY 139 -11.373  -5.465 -32.148
 1068    H    LEU 140           HN       LEU 140 -11.903  -5.075 -34.835
 1069    HA   LEU 140           HA       LEU 140 -14.279  -6.268 -35.724
 1070   1HB   LEU 140          2HB       LEU 140 -12.643  -4.760 -36.960
 1071   2HB   LEU 140          3HB       LEU 140 -11.653  -6.186 -37.200
 1072    HG   LEU 140           HG       LEU 140 -13.261  -5.447 -39.076
 1073   1HD1  LEU 140          1HD1      LEU 140 -13.889  -8.254 -38.780
 1074   2HD1  LEU 140          2HD1      LEU 140 -12.794  -7.444 -39.924
 1075   3HD1  LEU 140          3HD1      LEU 140 -12.202  -7.925 -38.316
 1076   1HD2  LEU 140          1HD2      LEU 140 -15.194  -5.298 -37.358
 1077   2HD2  LEU 140          2HD2      LEU 140 -15.521  -5.972 -38.972
 1078   3HD2  LEU 140          3HD2      LEU 140 -15.312  -7.060 -37.579
 1079    H    GLU 141           HN       GLU 141 -11.095  -7.550 -34.731
 1080    HA   GLU 141           HA       GLU 141 -12.151 -10.210 -35.299
 1081   1HB   GLU 141          2HB       GLU 141  -9.251  -9.298 -35.031
 1082   2HB   GLU 141          3HB       GLU 141  -9.757 -10.952 -35.310
 1083   1HG   GLU 141          2HG       GLU 141 -11.094  -9.847 -37.359
 1084   2HG   GLU 141          3HG       GLU 141  -9.893  -8.585 -37.179
 1085    H    GLU 142           HN       GLU 142 -13.041  -8.834 -32.993
 1086    HA   GLU 142           HA       GLU 142 -11.595 -10.320 -30.940
 1087   1HB   GLU 142          2HB       GLU 142 -12.075  -7.484 -31.111
 1088   2HB   GLU 142          3HB       GLU 142 -13.006  -8.103 -29.762
 1089   1HG   GLU 142          2HG       GLU 142 -11.025  -7.871 -28.624
 1090   2HG   GLU 142          3HG       GLU 142 -10.671  -9.440 -29.320
 1091    HA   PRO 143           HA       PRO 143 -15.469 -12.023 -29.983
 1092   1HB   PRO 143          2HB       PRO 143 -15.136 -12.766 -27.375
 1093   2HB   PRO 143          3HB       PRO 143 -14.515 -13.697 -28.723
 1094   1HG   PRO 143          2HG       PRO 143 -13.044 -11.958 -26.839
 1095   2HG   PRO 143          3HG       PRO 143 -12.419 -13.207 -27.898
 1096   1HD   PRO 143          2HD       PRO 143 -12.264 -10.372 -28.307
 1097   2HD   PRO 143          3HD       PRO 143 -11.742 -11.621 -29.420
 1098    H    TYR 144           HN       TYR 144 -17.377 -11.036 -29.935
 1099    HA   TYR 144           HA       TYR 144 -17.587  -8.637 -28.411
 1100   1HB   TYR 144          2HB       TYR 144 -18.759  -8.966 -30.564
 1101   2HB   TYR 144          3HB       TYR 144 -19.430 -10.493 -30.026
 1102    HD1  TYR 144           HD1      TYR 144 -21.551 -10.581 -28.991
 1103    HD2  TYR 144           HD2      TYR 144 -19.564  -6.815 -29.402
 1104    HE1  TYR 144           HE1      TYR 144 -23.659  -9.378 -28.231
 1105    HE2  TYR 144           HE2      TYR 144 -21.678  -5.625 -28.642
 1106    HH   TYR 144           HH       TYR 144 -23.980  -6.909 -27.013
 1107    H    HIS 145           HN       HIS 145 -19.239 -11.876 -28.256
 1108    HA   HIS 145           HA       HIS 145 -20.791 -11.410 -26.083
 1109   1HB   HIS 145          2HB       HIS 145 -21.175 -13.418 -27.147
 1110   2HB   HIS 145          3HB       HIS 145 -19.476 -13.837 -27.231
 1111    HD1  HIS 145           HD1      HIS 145 -19.846 -16.173 -26.167
 1112    HD2  HIS 145           HD2      HIS 145 -21.046 -12.977 -23.728
 1113    HE1  HIS 145           HE1      HIS 145 -20.258 -17.158 -23.850
 1114    HE2  HIS 145           HE2      HIS 145 -20.941 -15.139 -22.382
 1115    H    ALA 146           HN       ALA 146 -17.344 -12.523 -26.128
 1116    HA   ALA 146           HA       ALA 146 -17.128 -12.649 -23.322
 1117   1HB   ALA 146          1HB       ALA 146 -15.058 -13.443 -23.808
 1118   2HB   ALA 146          2HB       ALA 146 -15.634 -13.445 -25.492
 1119   3HB   ALA 146          3HB       ALA 146 -14.679 -12.074 -24.880
 1120    H    PHE 147           HN       PHE 147 -16.389 -10.112 -25.787
 1121    HA   PHE 147           HA       PHE 147 -15.173  -8.307 -24.089
 1122   1HB   PHE 147          2HB       PHE 147 -15.177  -7.987 -26.500
 1123   2HB   PHE 147          3HB       PHE 147 -16.917  -8.175 -26.599
 1124    HD1  PHE 147           HD1      PHE 147 -14.280  -5.887 -25.324
 1125    HD2  PHE 147           HD2      PHE 147 -18.311  -6.297 -26.587
 1126    HE1  PHE 147           HE1      PHE 147 -14.553  -3.393 -25.262
 1127    HE2  PHE 147           HE2      PHE 147 -18.584  -3.803 -26.525
 1128    HZ   PHE 147           HZ       PHE 147 -16.702  -2.381 -25.862
 1129    H    VAL 148           HN       VAL 148 -18.670  -8.807 -24.855
 1130    HA   VAL 148           HA       VAL 148 -19.607  -6.578 -23.467
 1131    HB   VAL 148           HB       VAL 148 -21.013  -9.224 -23.846
 1132   1HG1  VAL 148          1HG1      VAL 148 -22.789  -7.141 -24.323
 1133   2HG1  VAL 148          2HG1      VAL 148 -22.674  -8.110 -22.834
 1134   3HG1  VAL 148          3HG1      VAL 148 -21.815  -6.555 -22.954
 1135   1HG2  VAL 148          1HG2      VAL 148 -21.604  -7.314 -25.922
 1136   2HG2  VAL 148          2HG2      VAL 148 -19.850  -7.610 -25.861
 1137   3HG2  VAL 148          3HG2      VAL 148 -20.976  -8.974 -26.062
 1138    H    GLU 149           HN       GLU 149 -19.199 -10.034 -22.437
 1139    HA   GLU 149           HA       GLU 149 -20.160  -9.721 -19.901
 1140   1HB   GLU 149          2HB       GLU 149 -19.343 -11.838 -21.247
 1141   2HB   GLU 149          3HB       GLU 149 -17.800 -11.530 -20.474
 1142   1HG   GLU 149          2HG       GLU 149 -18.569 -12.626 -18.645
 1143   2HG   GLU 149          3HG       GLU 149 -19.684 -11.300 -18.378
 1144    H    ARG 150           HN       ARG 150 -16.716  -9.483 -21.045
 1145    HA   ARG 150           HA       ARG 150 -15.663  -8.872 -18.590
 1146   1HB   ARG 150          2HB       ARG 150 -14.308  -9.497 -20.581
 1147   2HB   ARG 150          3HB       ARG 150 -14.738  -7.994 -21.373
 1148   1HG   ARG 150          2HG       ARG 150 -13.535  -6.677 -19.717
 1149   2HG   ARG 150          3HG       ARG 150 -13.313  -8.070 -18.677
 1150   1HD   ARG 150          2HD       ARG 150 -11.996  -9.149 -20.626
 1151   2HD   ARG 150          3HD       ARG 150 -12.028  -7.577 -21.399
 1152    HE   ARG 150           HE       ARG 150 -10.360  -6.881 -19.928
 1153   1HH1  ARG 150          2HH2      ARG 150 -12.071  -9.591 -18.476
 1154   2HH1  ARG 150          1HH2      ARG 150 -11.027  -9.676 -17.095
 1155   1HH2  ARG 150          2HH1      ARG 150  -8.982  -6.993 -18.108
 1156   2HH2  ARG 150          1HH1      ARG 150  -9.258  -8.188 -16.885
 1157    H    LEU 151           HN       LEU 151 -17.298  -6.856 -21.043
 1158    HA   LEU 151           HA       LEU 151 -16.468  -4.353 -20.187
 1159   1HB   LEU 151          2HB       LEU 151 -18.312  -5.471 -22.024
 1160   2HB   LEU 151          3HB       LEU 151 -19.196  -4.301 -21.064
 1161    HG   LEU 151           HG       LEU 151 -16.708  -3.798 -22.715
 1162   1HD1  LEU 151          1HD1      LEU 151 -18.216  -2.242 -23.946
 1163   2HD1  LEU 151          2HD1      LEU 151 -18.677  -3.956 -24.079
 1164   3HD1  LEU 151          3HD1      LEU 151 -19.579  -2.874 -22.992
 1165   1HD2  LEU 151          1HD2      LEU 151 -16.433  -2.455 -20.781
 1166   2HD2  LEU 151          2HD2      LEU 151 -17.063  -1.387 -22.058
 1167   3HD2  LEU 151          3HD2      LEU 151 -18.148  -1.979 -20.777
 1168    H    ASN 152           HN       ASN 152 -19.246  -6.412 -19.120
 1169    HA   ASN 152           HA       ASN 152 -20.337  -4.595 -17.392
 1170   1HB   ASN 152          2HB       ASN 152 -21.378  -6.784 -18.043
 1171   2HB   ASN 152          3HB       ASN 152 -20.172  -7.642 -17.106
 1172   1HD2  ASN 152          1HD2      ASN 152 -20.001  -7.089 -14.793
 1173   2HD2  ASN 152          2HD2      ASN 152 -21.447  -6.753 -13.900
 1174    H    ILE 153           HN       ILE 153 -17.800  -7.146 -16.900
 1175    HA   ILE 153           HA       ILE 153 -17.466  -6.745 -14.158
 1176    HB   ILE 153           HB       ILE 153 -15.886  -7.990 -16.362
 1177   1HG1  ILE 153          2HG1      ILE 153 -16.192  -9.653 -14.089
 1178   2HG1  ILE 153          3HG1      ILE 153 -17.722  -8.826 -14.302
 1179   1HG2  ILE 153          1HG2      ILE 153 -14.127  -8.638 -14.752
 1180   2HG2  ILE 153          2HG2      ILE 153 -14.159  -6.888 -15.076
 1181   3HG2  ILE 153          3HG2      ILE 153 -14.836  -7.524 -13.557
 1182   1HD1  ILE 153          1HD1      ILE 153 -17.119  -9.471 -16.916
 1183   2HD1  ILE 153          2HD1      ILE 153 -16.408 -10.845 -16.038
 1184   3HD1  ILE 153          3HD1      ILE 153 -18.134 -10.464 -15.845
 1185    H    ALA 154           HN       ALA 154 -15.204  -5.702 -16.808
 1186    HA   ALA 154           HA       ALA 154 -13.648  -4.044 -15.340
 1187   1HB   ALA 154          1HB       ALA 154 -13.471  -4.728 -17.793
 1188   2HB   ALA 154          2HB       ALA 154 -14.610  -3.407 -18.150
 1189   3HB   ALA 154          3HB       ALA 154 -13.026  -3.044 -17.423
 1190    H    LEU 155           HN       LEU 155 -17.003  -3.564 -16.376
 1191    HA   LEU 155           HA       LEU 155 -17.035  -0.765 -15.963
 1192   1HB   LEU 155          2HB       LEU 155 -18.986  -2.926 -16.503
 1193   2HB   LEU 155          3HB       LEU 155 -19.616  -1.498 -15.705
 1194    HG   LEU 155           HG       LEU 155 -17.957  -1.220 -18.200
 1195   1HD1  LEU 155          1HD1      LEU 155 -19.796  -1.529 -19.633
 1196   2HD1  LEU 155          2HD1      LEU 155 -19.824  -2.924 -18.529
 1197   3HD1  LEU 155          3HD1      LEU 155 -20.954  -1.572 -18.282
 1198   1HD2  LEU 155          1HD2      LEU 155 -19.402   0.794 -18.490
 1199   2HD2  LEU 155          2HD2      LEU 155 -20.127   0.447 -16.903
 1200   3HD2  LEU 155          3HD2      LEU 155 -18.391   0.824 -17.026
 1201    H    ASP 156           HN       ASP 156 -18.373  -3.522 -14.001
 1202    HA   ASP 156           HA       ASP 156 -19.132  -2.053 -11.863
 1203   1HB   ASP 156          2HB       ASP 156 -19.289  -4.629 -12.398
 1204   2HB   ASP 156          3HB       ASP 156 -17.772  -4.749 -11.529
 1205    H    ASN 157           HN       ASN 157 -15.917  -2.802 -13.043
 1206    HA   ASN 157           HA       ASN 157 -14.566  -2.641 -10.593
 1207   1HB   ASN 157          2HB       ASN 157 -13.923  -3.004 -13.405
 1208   2HB   ASN 157          3HB       ASN 157 -12.857  -1.777 -12.751
 1209   1HD2  ASN 157          1HD2      ASN 157 -13.505  -5.062 -13.046
 1210   2HD2  ASN 157          2HD2      ASN 157 -12.353  -5.703 -11.923
 1211    H    GLY 158           HN       GLY 158 -15.954  -0.341 -12.863
 1212   1HA   GLY 158          1HA       GLY 158 -14.873   1.885 -11.273
 1213   2HA   GLY 158          2HA       GLY 158 -14.685   1.904 -13.016
 1214    H    LEU 159           HN       LEU 159 -17.484   0.574 -11.166
 1215    HA   LEU 159           HA       LEU 159 -19.098   2.774 -12.251
 1216   1HB   LEU 159          2HB       LEU 159 -19.298  -0.093 -12.734
 1217   2HB   LEU 159          3HB       LEU 159 -20.784   0.575 -12.089
 1218    HG   LEU 159           HG       LEU 159 -20.463   0.463 -14.647
 1219   1HD1  LEU 159          1HD1      LEU 159 -21.268   3.204 -13.721
 1220   2HD1  LEU 159          2HD1      LEU 159 -22.016   2.147 -14.943
 1221   3HD1  LEU 159          3HD1      LEU 159 -22.197   1.773 -13.213
 1222   1HD2  LEU 159          1HD2      LEU 159 -19.052   3.100 -14.281
 1223   2HD2  LEU 159          2HD2      LEU 159 -18.152   1.574 -14.439
 1224   3HD2  LEU 159          3HD2      LEU 159 -19.231   2.110 -15.749
 1225    HA   PRO 160           HA       PRO 160 -19.955   3.009  -7.968
 1226   1HB   PRO 160          2HB       PRO 160 -21.206   5.439  -8.019
 1227   2HB   PRO 160          3HB       PRO 160 -19.468   5.258  -7.885
 1228   1HG   PRO 160          2HG       PRO 160 -21.070   6.078 -10.230
 1229   2HG   PRO 160          3HG       PRO 160 -19.355   6.296  -9.942
 1230   1HD   PRO 160          2HD       PRO 160 -20.574   4.350 -11.660
 1231   2HD   PRO 160          3HD       PRO 160 -18.869   4.493 -11.283
 1232    H    GLU 161           HN       GLU 161 -21.850   3.243  -6.484
 1233    HA   GLU 161           HA       GLU 161 -23.917   1.705  -7.677
 1234   1HB   GLU 161          2HB       GLU 161 -23.337   2.762  -4.905
 1235   2HB   GLU 161          3HB       GLU 161 -24.931   2.130  -5.263
 1236   1HG   GLU 161          2HG       GLU 161 -24.084  -0.050  -5.783
 1237   2HG   GLU 161          3HG       GLU 161 -22.442   0.534  -5.968
 1238    H    GLY 162           HN       GLY 162 -23.196   4.995  -7.676
 1239   1HA   GLY 162          1HA       GLY 162 -26.051   5.766  -7.758
 1240   2HA   GLY 162          2HA       GLY 162 -24.725   6.828  -7.328
 1241    H    THR 163           HN       THR 163 -24.627   4.411  -9.985
 1242    HA   THR 163           HA       THR 163 -25.031   6.503 -11.965
 1243    HB   THR 163           HB       THR 163 -22.402   5.110 -11.359
 1244    HG1  THR 163           HG1      THR 163 -22.992   7.370 -10.748
 1245   1HG2  THR 163          1HG2      THR 163 -22.965   6.526 -13.993
 1246   2HG2  THR 163          2HG2      THR 163 -21.578   5.497 -13.563
 1247   3HG2  THR 163          3HG2      THR 163 -23.172   4.763 -13.859
 1248    HA   PRO 164           HA       PRO 164 -26.884   3.166 -13.941
 1249   1HB   PRO 164          2HB       PRO 164 -27.313   4.274 -16.403
 1250   2HB   PRO 164          3HB       PRO 164 -28.362   4.557 -15.028
 1251   1HG   PRO 164          2HG       PRO 164 -26.360   6.365 -16.235
 1252   2HG   PRO 164          3HG       PRO 164 -27.690   6.759 -15.164
 1253   1HD   PRO 164          2HD       PRO 164 -24.914   6.581 -14.461
 1254   2HD   PRO 164          3HD       PRO 164 -26.257   6.860 -13.369
 1255    H    LYS 165           HN       LYS 165 -26.247   1.267 -14.777
 1256    HA   LYS 165           HA       LYS 165 -23.838   1.485 -16.445
 1257   1HB   LYS 165          2HB       LYS 165 -23.188   0.499 -14.388
 1258   2HB   LYS 165          3HB       LYS 165 -24.605  -0.531 -14.330
 1259   1HG   LYS 165          2HG       LYS 165 -22.650  -0.749 -16.644
 1260   2HG   LYS 165          3HG       LYS 165 -22.311  -1.553 -15.124
 1261   1HD   LYS 165          2HD       LYS 165 -25.068  -2.082 -15.846
 1262   2HD   LYS 165          3HD       LYS 165 -24.056  -2.422 -17.236
 1263   1HE   LYS 165          2HE       LYS 165 -24.143  -4.464 -15.961
 1264   2HE   LYS 165          3HE       LYS 165 -22.546  -3.797 -15.693
 1265   1HZ   LYS 165          1HZ       LYS 165 -24.619  -4.223 -13.833
 1266   2HZ   LYS 165          2HZ       LYS 165 -23.041  -3.903 -13.562
 1267   3HZ   LYS 165          3HZ       LYS 165 -24.098  -2.676 -13.768
 1268    H    ASP 166           HN       ASP 166 -27.020  -0.062 -15.879
 1269    HA   ASP 166           HA       ASP 166 -27.115  -1.989 -17.666
 1270   1HB   ASP 166          2HB       ASP 166 -28.994  -0.245 -16.425
 1271   2HB   ASP 166          3HB       ASP 166 -29.417  -0.240 -18.125
 1272    HA   PRO 167           HA       PRO 167 -27.677   1.204 -21.180
 1273   1HB   PRO 167          2HB       PRO 167 -27.317   3.864 -20.668
 1274   2HB   PRO 167          3HB       PRO 167 -28.891   3.092 -20.672
 1275   1HG   PRO 167          2HG       PRO 167 -27.266   3.977 -18.366
 1276   2HG   PRO 167          3HG       PRO 167 -28.978   3.606 -18.425
 1277   1HD   PRO 167          2HD       PRO 167 -26.899   1.947 -17.351
 1278   2HD   PRO 167          3HD       PRO 167 -28.592   1.530 -17.516
 1279    H    ILE 168           HN       ILE 168 -25.281   2.523 -18.947
 1280    HA   ILE 168           HA       ILE 168 -23.408   3.288 -20.751
 1281    HB   ILE 168           HB       ILE 168 -23.561   2.752 -17.972
 1282   1HG1  ILE 168          2HG1      ILE 168 -21.840   4.375 -19.817
 1283   2HG1  ILE 168          3HG1      ILE 168 -23.002   4.907 -18.617
 1284   1HG2  ILE 168          1HG2      ILE 168 -21.026   1.670 -19.232
 1285   2HG2  ILE 168          2HG2      ILE 168 -21.295   1.952 -17.495
 1286   3HG2  ILE 168          3HG2      ILE 168 -22.257   0.727 -18.358
 1287   1HD1  ILE 168          1HD1      ILE 168 -20.195   3.842 -18.173
 1288   2HD1  ILE 168          2HD1      ILE 168 -20.906   5.374 -17.613
 1289   3HD1  ILE 168          3HD1      ILE 168 -21.394   3.838 -16.858
 1290    H    LEU 169           HN       LEU 169 -23.969  -0.043 -19.454
 1291    HA   LEU 169           HA       LEU 169 -21.843  -1.228 -20.810
 1292   1HB   LEU 169          2HB       LEU 169 -22.950  -2.269 -18.944
 1293   2HB   LEU 169          3HB       LEU 169 -24.469  -2.334 -19.815
 1294    HG   LEU 169           HG       LEU 169 -23.564  -3.962 -21.381
 1295   1HD1  LEU 169          1HD1      LEU 169 -20.987  -3.949 -19.795
 1296   2HD1  LEU 169          2HD1      LEU 169 -21.352  -4.827 -21.299
 1297   3HD1  LEU 169          3HD1      LEU 169 -21.215  -3.053 -21.315
 1298   1HD2  LEU 169          1HD2      LEU 169 -23.740  -4.409 -18.499
 1299   2HD2  LEU 169          2HD2      LEU 169 -24.414  -5.345 -19.853
 1300   3HD2  LEU 169          3HD2      LEU 169 -22.735  -5.619 -19.331
 1301    H    ARG 170           HN       ARG 170 -25.350  -0.944 -21.703
 1302    HA   ARG 170           HA       ARG 170 -25.171  -2.248 -24.078
 1303   1HB   ARG 170          2HB       ARG 170 -27.093  -0.677 -22.694
 1304   2HB   ARG 170          3HB       ARG 170 -26.955   0.080 -24.270
 1305   1HG   ARG 170          2HG       ARG 170 -28.302  -1.547 -25.094
 1306   2HG   ARG 170          3HG       ARG 170 -26.995  -2.685 -24.841
 1307   1HD   ARG 170          2HD       ARG 170 -28.878  -3.601 -23.662
 1308   2HD   ARG 170          3HD       ARG 170 -27.826  -2.946 -22.421
 1309    HE   ARG 170           HE       ARG 170 -29.788  -0.996 -23.361
 1310   1HH1  ARG 170          2HH2      ARG 170 -29.265  -3.684 -21.151
 1311   2HH1  ARG 170          1HH2      ARG 170 -30.518  -3.198 -20.060
 1312   1HH2  ARG 170          2HH1      ARG 170 -31.442  -0.354 -21.920
 1313   2HH2  ARG 170          1HH1      ARG 170 -31.765  -1.291 -20.500
 1314    H    SER 171           HN       SER 171 -23.819   0.822 -23.142
 1315    HA   SER 171           HA       SER 171 -23.767   1.879 -25.791
 1316   1HB   SER 171          2HB       SER 171 -23.661   3.017 -23.305
 1317   2HB   SER 171          3HB       SER 171 -21.952   2.993 -23.693
 1318    HG   SER 171           HG       SER 171 -23.958   4.046 -25.494
 1319    H    LEU 172           HN       LEU 172 -21.294   0.733 -23.372
 1320    HA   LEU 172           HA       LEU 172 -19.161   0.829 -25.194
 1321   1HB   LEU 172          2HB       LEU 172 -19.383  -0.893 -22.728
 1322   2HB   LEU 172          3HB       LEU 172 -17.921  -0.329 -23.511
 1323    HG   LEU 172           HG       LEU 172 -19.773   1.798 -22.595
 1324   1HD1  LEU 172          1HD1      LEU 172 -20.070   0.309 -20.737
 1325   2HD1  LEU 172          2HD1      LEU 172 -18.319   0.004 -20.635
 1326   3HD1  LEU 172          3HD1      LEU 172 -18.966   1.616 -20.242
 1327   1HD2  LEU 172          1HD2      LEU 172 -16.828   1.550 -22.022
 1328   2HD2  LEU 172          2HD2      LEU 172 -17.420   2.014 -23.636
 1329   3HD2  LEU 172          3HD2      LEU 172 -17.825   3.012 -22.218
 1330    H    ALA 173           HN       ALA 173 -21.884  -1.258 -24.946
 1331    HA   ALA 173           HA       ALA 173 -20.498  -3.524 -26.111
 1332   1HB   ALA 173          1HB       ALA 173 -23.258  -2.948 -25.038
 1333   2HB   ALA 173          2HB       ALA 173 -22.994  -4.353 -26.100
 1334   3HB   ALA 173          3HB       ALA 173 -22.104  -4.217 -24.564
 1335    H    TYR 174           HN       TYR 174 -22.534  -0.754 -27.009
 1336    HA   TYR 174           HA       TYR 174 -22.609  -1.783 -29.761
 1337   1HB   TYR 174          2HB       TYR 174 -24.826  -1.317 -28.825
 1338   2HB   TYR 174          3HB       TYR 174 -24.259   0.138 -28.031
 1339    HD1  TYR 174           HD1      TYR 174 -24.866   2.171 -28.965
 1340    HD2  TYR 174           HD2      TYR 174 -24.533  -1.250 -31.513
 1341    HE1  TYR 174           HE1      TYR 174 -25.671   3.555 -30.942
 1342    HE2  TYR 174           HE2      TYR 174 -25.339   0.145 -33.480
 1343    HH   TYR 174           HH       TYR 174 -26.084   3.596 -33.056
 1344    H    SER 175           HN       SER 175 -22.899   1.543 -28.375
 1345    HA   SER 175           HA       SER 175 -21.824   2.920 -30.329
 1346   1HB   SER 175          2HB       SER 175 -22.641   3.842 -28.146
 1347   2HB   SER 175          3HB       SER 175 -21.138   3.358 -27.389
 1348    HG   SER 175           HG       SER 175 -21.286   5.154 -29.655
 1349    H    ASN 176           HN       ASN 176 -20.053   0.788 -28.093
 1350    HA   ASN 176           HA       ASN 176 -17.584   1.580 -29.420
 1351   1HB   ASN 176          2HB       ASN 176 -18.109   0.185 -26.746
 1352   2HB   ASN 176          3HB       ASN 176 -16.504   0.319 -27.439
 1353   1HD2  ASN 176          1HD2      ASN 176 -16.109   1.446 -25.403
 1354   2HD2  ASN 176          2HD2      ASN 176 -16.402   3.150 -25.296
 1355    H    ALA 177           HN       ALA 177 -18.956   0.060 -31.117
 1356    HA   ALA 177           HA       ALA 177 -17.840  -2.627 -30.777
 1357   1HB   ALA 177          1HB       ALA 177 -20.690  -1.844 -31.464
 1358   2HB   ALA 177          2HB       ALA 177 -20.010  -3.429 -31.907
 1359   3HB   ALA 177          3HB       ALA 177 -20.120  -2.955 -30.195
 1360    H    ASN 178           HN       ASN 178 -17.047  -3.557 -32.692
 1361    HA   ASN 178           HA       ASN 178 -16.078  -1.874 -34.572
 1362   1HB   ASN 178          2HB       ASN 178 -15.928  -4.019 -36.031
 1363   2HB   ASN 178          3HB       ASN 178 -15.163  -4.091 -34.456
 1364   1HD2  ASN 178          1HD2      ASN 178 -17.015  -5.746 -36.538
 1365   2HD2  ASN 178          2HD2      ASN 178 -17.912  -6.781 -35.478
 1366    H    LYS 179           HN       LYS 179 -16.698  -2.630 -37.160
 1367    HA   LYS 179           HA       LYS 179 -19.299  -1.475 -37.504
 1368   1HB   LYS 179          2HB       LYS 179 -16.953  -2.128 -39.217
 1369   2HB   LYS 179          3HB       LYS 179 -18.517  -2.095 -40.008
 1370   1HG   LYS 179          2HG       LYS 179 -18.944   0.188 -39.182
 1371   2HG   LYS 179          3HG       LYS 179 -17.471   0.160 -38.232
 1372   1HD   LYS 179          2HD       LYS 179 -17.351  -0.308 -41.228
 1373   2HD   LYS 179          3HD       LYS 179 -17.466   1.324 -40.603
 1374   1HE   LYS 179          2HE       LYS 179 -15.430   0.879 -39.169
 1375   2HE   LYS 179          3HE       LYS 179 -15.298  -0.710 -39.893
 1376   1HZ   LYS 179          1HZ       LYS 179 -13.913   0.878 -41.013
 1377   2HZ   LYS 179          2HZ       LYS 179 -15.070   0.352 -42.038
 1378   3HZ   LYS 179          3HZ       LYS 179 -15.191   1.833 -41.361
 1379    H    GLU 180           HN       GLU 180 -17.704  -4.650 -38.217
 1380    HA   GLU 180           HA       GLU 180 -19.864  -5.848 -39.373
 1381   1HB   GLU 180          2HB       GLU 180 -17.398  -6.662 -39.023
 1382   2HB   GLU 180          3HB       GLU 180 -17.986  -7.350 -37.523
 1383   1HG   GLU 180          2HG       GLU 180 -19.634  -8.716 -38.711
 1384   2HG   GLU 180          3HG       GLU 180 -19.284  -7.910 -40.227
 1385    H    CYS 181           HN       CYS 181 -19.109  -5.296 -35.920
 1386    HA   CYS 181           HA       CYS 181 -21.097  -7.030 -34.936
 1387   1HB   CYS 181          2HB       CYS 181 -19.291  -6.456 -33.484
 1388   2HB   CYS 181          3HB       CYS 181 -19.559  -4.737 -33.694
 1389    HG   CYS 181           HG       CYS 181 -21.619  -6.974 -32.376
 1390    H    GLN 182           HN       GLN 182 -20.903  -3.389 -34.875
 1391    HA   GLN 182           HA       GLN 182 -23.452  -2.891 -34.207
 1392   1HB   GLN 182          2HB       GLN 182 -21.345  -1.431 -35.727
 1393   2HB   GLN 182          3HB       GLN 182 -22.974  -0.823 -35.955
 1394   1HG   GLN 182          2HG       GLN 182 -23.162  -0.930 -33.341
 1395   2HG   GLN 182          3HG       GLN 182 -21.415  -1.076 -33.357
 1396   1HE2  GLN 182          1HE2      GLN 182 -20.985   0.860 -32.430
 1397   2HE2  GLN 182          2HE2      GLN 182 -21.261   2.397 -33.180
 1398    H    LYS 183           HN       LYS 183 -22.157  -3.589 -37.501
 1399    HA   LYS 183           HA       LYS 183 -24.543  -3.080 -38.871
 1400   1HB   LYS 183          2HB       LYS 183 -22.556  -3.121 -40.129
 1401   2HB   LYS 183          3HB       LYS 183 -22.051  -4.667 -39.477
 1402   1HG   LYS 183          2HG       LYS 183 -24.144  -5.682 -40.593
 1403   2HG   LYS 183          3HG       LYS 183 -24.349  -4.148 -41.414
 1404   1HD   LYS 183          2HD       LYS 183 -23.100  -5.428 -42.965
 1405   2HD   LYS 183          3HD       LYS 183 -21.881  -4.430 -42.198
 1406   1HE   LYS 183          2HE       LYS 183 -21.345  -6.315 -40.624
 1407   2HE   LYS 183          3HE       LYS 183 -22.545  -7.313 -41.423
 1408   1HZ   LYS 183          1HZ       LYS 183 -20.684  -6.122 -43.223
 1409   2HZ   LYS 183          2HZ       LYS 183 -19.978  -7.123 -42.143
 1410   3HZ   LYS 183          3HZ       LYS 183 -21.173  -7.676 -43.109
 1411    H    LEU 184           HN       LEU 184 -23.313  -5.895 -37.054
 1412    HA   LEU 184           HA       LEU 184 -25.217  -7.720 -38.044
 1413   1HB   LEU 184          2HB       LEU 184 -23.021  -8.210 -36.914
 1414   2HB   LEU 184          3HB       LEU 184 -23.779  -7.788 -35.391
 1415    HG   LEU 184           HG       LEU 184 -24.566 -10.063 -37.230
 1416   1HD1  LEU 184          1HD1      LEU 184 -23.985 -11.283 -34.943
 1417   2HD1  LEU 184          2HD1      LEU 184 -22.740 -10.909 -36.160
 1418   3HD1  LEU 184          3HD1      LEU 184 -22.940  -9.857 -34.738
 1419   1HD2  LEU 184          1HD2      LEU 184 -26.617  -9.483 -36.356
 1420   2HD2  LEU 184          2HD2      LEU 184 -26.026 -10.642 -35.142
 1421   3HD2  LEU 184          3HD2      LEU 184 -25.925  -8.893 -34.825
 1422    H    LEU 185           HN       LEU 185 -25.097  -5.563 -35.144
 1423    HA   LEU 185           HA       LEU 185 -27.524  -6.431 -34.067
 1424   1HB   LEU 185          2HB       LEU 185 -25.720  -4.089 -33.744
 1425   2HB   LEU 185          3HB       LEU 185 -27.355  -3.937 -33.132
 1426    HG   LEU 185           HG       LEU 185 -25.586  -6.266 -32.378
 1427   1HD1  LEU 185          1HD1      LEU 185 -24.350  -4.266 -31.791
 1428   2HD1  LEU 185          2HD1      LEU 185 -25.781  -3.583 -30.983
 1429   3HD1  LEU 185          3HD1      LEU 185 -24.996  -5.039 -30.323
 1430   1HD2  LEU 185          1HD2      LEU 185 -28.003  -6.500 -31.978
 1431   2HD2  LEU 185          2HD2      LEU 185 -27.069  -6.455 -30.464
 1432   3HD2  LEU 185          3HD2      LEU 185 -27.975  -5.017 -30.994
 1433    H    GLN 186           HN       GLN 186 -26.857  -3.336 -35.859
 1434    HA   GLN 186           HA       GLN 186 -29.433  -2.592 -36.162
 1435   1HB   GLN 186          2HB       GLN 186 -27.334  -2.218 -38.334
 1436   2HB   GLN 186          3HB       GLN 186 -28.671  -1.153 -37.952
 1437   1HG   GLN 186          2HG       GLN 186 -27.203  -1.478 -35.521
 1438   2HG   GLN 186          3HG       GLN 186 -26.008  -1.232 -36.777
 1439   1HE2  GLN 186          1HE2      GLN 186 -27.561   0.316 -38.548
 1440   2HE2  GLN 186          2HE2      GLN 186 -27.823   1.883 -37.858
 1441    H    ALA 187           HN       ALA 187 -27.534  -4.917 -38.142
 1442    HA   ALA 187           HA       ALA 187 -29.349  -5.210 -40.225
 1443   1HB   ALA 187          1HB       ALA 187 -27.268  -7.028 -38.970
 1444   2HB   ALA 187          2HB       ALA 187 -28.202  -7.500 -40.410
 1445   3HB   ALA 187          3HB       ALA 187 -27.143  -6.071 -40.465
 1446    H    ARG 188           HN       ARG 188 -29.200  -6.641 -36.939
 1447    HA   ARG 188           HA       ARG 188 -31.256  -8.487 -37.490
 1448   1HB   ARG 188          2HB       ARG 188 -30.131  -7.444 -34.841
 1449   2HB   ARG 188          3HB       ARG 188 -31.241  -8.795 -34.970
 1450   1HG   ARG 188          2HG       ARG 188 -28.962  -9.112 -36.800
 1451   2HG   ARG 188          3HG       ARG 188 -28.423  -8.905 -35.145
 1452   1HD   ARG 188          2HD       ARG 188 -29.242 -10.946 -34.489
 1453   2HD   ARG 188          3HD       ARG 188 -30.738 -10.743 -35.381
 1454    HE   ARG 188           HE       ARG 188 -28.422 -11.191 -37.117
 1455   1HH1  ARG 188          2HH2      ARG 188 -30.934 -12.751 -35.211
 1456   2HH1  ARG 188          1HH2      ARG 188 -30.871 -14.232 -36.106
 1457   1HH2  ARG 188          2HH1      ARG 188 -28.339 -13.144 -38.298
 1458   2HH2  ARG 188          1HH1      ARG 188 -29.384 -14.458 -37.874
 1459    H    GLY 189           HN       GLY 189 -31.277  -5.149 -37.269
 1460   1HA   GLY 189          1HA       GLY 189 -32.889  -3.609 -36.992
 1461   2HA   GLY 189          2HA       GLY 189 -34.059  -4.902 -37.160
 1462    H    HIS 190           HN       HIS 190 -31.504  -4.568 -34.626
 1463    HA   HIS 190           HA       HIS 190 -33.493  -3.789 -32.693
 1464   1HB   HIS 190          2HB       HIS 190 -33.648  -5.692 -31.496
 1465   2HB   HIS 190          3HB       HIS 190 -33.284  -6.439 -33.039
 1466    HD1  HIS 190           HD1      HIS 190 -31.535  -5.385 -29.815
 1467    HD2  HIS 190           HD2      HIS 190 -30.961  -7.936 -33.096
 1468    HE1  HIS 190           HE1      HIS 190 -29.474  -6.791 -29.276
 1469    HE2  HIS 190           HE2      HIS 190 -29.204  -8.376 -31.303
 1470    H    THR 191           HN       THR 191 -32.433  -1.956 -32.049
 1471    HA   THR 191           HA       THR 191 -29.643  -2.328 -31.177
 1472    HB   THR 191           HB       THR 191 -29.581   0.239 -31.812
 1473    HG1  THR 191           HG1      THR 191 -31.709  -0.872 -33.492
 1474   1HG2  THR 191          1HG2      THR 191 -28.294  -1.284 -33.204
 1475   2HG2  THR 191          2HG2      THR 191 -29.774  -2.012 -33.873
 1476   3HG2  THR 191          3HG2      THR 191 -29.327  -0.344 -34.308
 1477    H    ASN 192           HN       ASN 192 -32.596  -0.264 -30.753
 1478    HA   ASN 192           HA       ASN 192 -31.777   0.782 -28.346
 1479   1HB   ASN 192          2HB       ASN 192 -33.795   1.421 -29.894
 1480   2HB   ASN 192          3HB       ASN 192 -34.689   0.179 -29.041
 1481   1HD2  ASN 192          1HD2      ASN 192 -32.710   3.079 -28.573
 1482   2HD2  ASN 192          2HD2      ASN 192 -33.493   3.662 -27.142
 1483    H    SER 193           HN       SER 193 -33.004  -2.378 -29.262
 1484    HA   SER 193           HA       SER 193 -34.344  -3.217 -27.079
 1485   1HB   SER 193          2HB       SER 193 -33.141  -4.396 -29.351
 1486   2HB   SER 193          3HB       SER 193 -32.477  -5.280 -27.991
 1487    HG   SER 193           HG       SER 193 -35.269  -4.899 -28.646
 1488    HA   PRO 194           HA       PRO 194 -31.443  -3.872 -23.882
 1489   1HB   PRO 194          2HB       PRO 194 -31.775  -6.430 -22.980
 1490   2HB   PRO 194          3HB       PRO 194 -32.868  -5.121 -22.575
 1491   1HG   PRO 194          2HG       PRO 194 -33.268  -7.349 -24.477
 1492   2HG   PRO 194          3HG       PRO 194 -34.467  -6.299 -23.749
 1493   1HD   PRO 194          2HD       PRO 194 -33.464  -6.157 -26.433
 1494   2HD   PRO 194          3HD       PRO 194 -34.577  -5.038 -25.668
 1495    H    LEU 195           HN       LEU 195 -29.811  -5.776 -22.833
 1496    HA   LEU 195           HA       LEU 195 -27.838  -5.850 -24.941
 1497   1HB   LEU 195          2HB       LEU 195 -27.482  -5.138 -22.507
 1498   2HB   LEU 195          3HB       LEU 195 -27.540  -6.846 -22.115
 1499    HG   LEU 195           HG       LEU 195 -25.668  -7.093 -23.909
 1500   1HD1  LEU 195          1HD1      LEU 195 -24.641  -4.445 -23.248
 1501   2HD1  LEU 195          2HD1      LEU 195 -24.722  -5.291 -24.812
 1502   3HD1  LEU 195          3HD1      LEU 195 -26.131  -4.379 -24.220
 1503   1HD2  LEU 195          1HD2      LEU 195 -25.674  -6.625 -21.103
 1504   2HD2  LEU 195          2HD2      LEU 195 -24.500  -7.538 -22.080
 1505   3HD2  LEU 195          3HD2      LEU 195 -24.258  -5.798 -21.793
 1506    H    GLY 196           HN       GLY 196 -29.568  -8.175 -22.761
 1507   1HA   GLY 196          1HA       GLY 196 -28.510 -10.542 -23.545
 1508   2HA   GLY 196          2HA       GLY 196 -30.201 -10.307 -23.150
 1509    H    ASP 197           HN       ASP 197 -30.778  -8.447 -25.387
 1510    HA   ASP 197           HA       ASP 197 -31.407 -10.386 -27.290
 1511   1HB   ASP 197          2HB       ASP 197 -32.080  -7.681 -26.721
 1512   2HB   ASP 197          3HB       ASP 197 -31.425  -7.654 -28.346
 1513    H    MET 198           HN       MET 198 -28.895  -7.817 -26.974
 1514    HA   MET 198           HA       MET 198 -27.937  -8.020 -29.586
 1515   1HB   MET 198          2HB       MET 198 -26.487  -7.183 -27.012
 1516   2HB   MET 198          3HB       MET 198 -25.970  -6.777 -28.636
 1517   1HG   MET 198          2HG       MET 198 -27.890  -5.360 -29.011
 1518   2HG   MET 198          3HG       MET 198 -28.732  -5.998 -27.614
 1519   1HE   MET 198          1HE       MET 198 -25.097  -3.174 -27.549
 1520   2HE   MET 198          2HE       MET 198 -24.910  -4.883 -28.010
 1521   3HE   MET 198          3HE       MET 198 -25.929  -3.803 -28.991
 1522    H    LEU 199           HN       LEU 199 -27.238  -9.794 -26.562
 1523    HA   LEU 199           HA       LEU 199 -24.898 -11.050 -27.596
 1524   1HB   LEU 199          2HB       LEU 199 -26.621 -11.409 -25.162
 1525   2HB   LEU 199          3HB       LEU 199 -25.354 -12.557 -25.547
 1526    HG   LEU 199           HG       LEU 199 -24.595 -10.914 -23.919
 1527   1HD1  LEU 199          1HD1      LEU 199 -22.530 -10.192 -25.029
 1528   2HD1  LEU 199          2HD1      LEU 199 -22.948 -11.872 -25.438
 1529   3HD1  LEU 199          3HD1      LEU 199 -23.248 -10.569 -26.613
 1530   1HD2  LEU 199          1HD2      LEU 199 -24.316  -8.541 -24.526
 1531   2HD2  LEU 199          2HD2      LEU 199 -25.180  -8.842 -26.052
 1532   3HD2  LEU 199          3HD2      LEU 199 -26.024  -9.042 -24.497
 1533    H    ARG 200           HN       ARG 200 -28.335 -11.482 -27.951
 1534    HA   ARG 200           HA       ARG 200 -28.060 -14.257 -28.586
 1535   1HB   ARG 200          2HB       ARG 200 -30.191 -12.524 -27.799
 1536   2HB   ARG 200          3HB       ARG 200 -30.602 -13.071 -29.413
 1537   1HG   ARG 200          2HG       ARG 200 -31.231 -15.082 -28.585
 1538   2HG   ARG 200          3HG       ARG 200 -29.604 -15.359 -27.997
 1539   1HD   ARG 200          2HD       ARG 200 -30.088 -14.399 -25.850
 1540   2HD   ARG 200          3HD       ARG 200 -31.545 -13.618 -26.430
 1541    HE   ARG 200           HE       ARG 200 -31.355 -16.306 -25.431
 1542   1HH1  ARG 200          2HH2      ARG 200 -32.960 -14.435 -27.942
 1543   2HH1  ARG 200          1HH2      ARG 200 -34.325 -15.498 -28.039
 1544   1HH2  ARG 200          2HH1      ARG 200 -33.156 -17.708 -25.558
 1545   2HH2  ARG 200          1HH1      ARG 200 -34.437 -17.371 -26.674
 1546    H    ALA 201           HN       ALA 201 -27.760 -11.185 -30.158
 1547    HA   ALA 201           HA       ALA 201 -28.473 -12.230 -32.773
 1548   1HB   ALA 201          1HB       ALA 201 -27.827  -9.834 -33.427
 1549   2HB   ALA 201          2HB       ALA 201 -29.238 -10.014 -32.357
 1550   3HB   ALA 201          3HB       ALA 201 -27.668  -9.515 -31.683
 1551    H    CYS 202           HN       CYS 202 -25.651 -11.367 -30.758
 1552    HA   CYS 202           HA       CYS 202 -23.865 -11.766 -32.987
 1553   1HB   CYS 202          2HB       CYS 202 -23.743 -10.299 -30.583
 1554   2HB   CYS 202          3HB       CYS 202 -22.554 -11.573 -30.404
 1555    HG   CYS 202           HG       CYS 202 -21.197 -11.151 -32.500
 1556    H    GLN 203           HN       GLN 203 -25.454 -13.554 -30.454
 1557    HA   GLN 203           HA       GLN 203 -23.791 -15.395 -29.587
 1558   1HB   GLN 203          2HB       GLN 203 -25.652 -16.885 -29.357
 1559   2HB   GLN 203          3HB       GLN 203 -26.318 -15.266 -29.269
 1560   1HG   GLN 203          2HG       GLN 203 -26.955 -15.380 -31.676
 1561   2HG   GLN 203          3HG       GLN 203 -26.251 -16.980 -31.799
 1562   1HE2  GLN 203          1HE2      GLN 203 -28.207 -17.873 -32.412
 1563   2HE2  GLN 203          2HE2      GLN 203 -29.505 -18.169 -31.303
 1564    H    THR 204           HN       THR 204 -25.076 -15.194 -32.934
 1565    HA   THR 204           HA       THR 204 -23.352 -17.472 -33.650
 1566    HB   THR 204           HB       THR 204 -25.784 -17.774 -34.098
 1567    HG1  THR 204           HG1      THR 204 -24.715 -18.712 -35.811
 1568   1HG2  THR 204          1HG2      THR 204 -26.941 -16.352 -35.717
 1569   2HG2  THR 204          2HG2      THR 204 -26.317 -15.292 -34.430
 1570   3HG2  THR 204          3HG2      THR 204 -25.469 -15.390 -35.992
 1571    H    TRP 205           HN       TRP 205 -24.416 -14.182 -34.725
 1572    HA   TRP 205           HA       TRP 205 -23.464 -12.772 -36.170
 1573   1HB   TRP 205          2HB       TRP 205 -22.206 -12.156 -34.297
 1574   2HB   TRP 205          3HB       TRP 205 -21.209 -13.597 -34.361
 1575    HD1  TRP 205           HD1      TRP 205 -21.559 -11.923 -37.733
 1576    HE1  TRP 205           HE1      TRP 205 -19.371 -10.633 -38.445
 1577    HE3  TRP 205           HE3      TRP 205 -19.283 -12.213 -33.196
 1578    HZ2  TRP 205           HZ2      TRP 205 -16.986  -9.895 -37.063
 1579    HZ3  TRP 205           HZ3      TRP 205 -17.025 -11.182 -32.962
 1580    HH2  TRP 205           HH2      TRP 205 -15.879 -10.053 -34.802
 1581    H    THR 206           HN       THR 206 -24.057 -14.812 -37.693
 1582    HA   THR 206           HA       THR 206 -21.956 -14.950 -39.587
 1583    HB   THR 206           HB       THR 206 -21.462 -16.701 -37.595
 1584    HG1  THR 206           HG1      THR 206 -20.296 -16.435 -39.640
 1585   1HG2  THR 206          1HG2      THR 206 -23.046 -18.399 -39.567
 1586   2HG2  THR 206          2HG2      THR 206 -22.390 -18.870 -37.981
 1587   3HG2  THR 206          3HG2      THR 206 -23.806 -17.796 -38.074
 1588    HA   PRO 207           HA       PRO 207 -25.540 -15.503 -41.908
 1589   1HB   PRO 207          2HB       PRO 207 -24.410 -15.714 -44.387
 1590   2HB   PRO 207          3HB       PRO 207 -24.716 -14.179 -43.602
 1591   1HG   PRO 207          2HG       PRO 207 -22.146 -15.593 -43.970
 1592   2HG   PRO 207          3HG       PRO 207 -22.426 -13.906 -43.584
 1593   1HD   PRO 207          2HD       PRO 207 -21.594 -15.967 -41.770
 1594   2HD   PRO 207          3HD       PRO 207 -21.984 -14.307 -41.364
 1595    H    LYS 208           HN       LYS 208 -26.739 -16.990 -43.322
 1596    HA   LYS 208           HA       LYS 208 -25.615 -19.462 -43.960
 1597   1HB   LYS 208          2HB       LYS 208 -26.573 -20.920 -42.279
 1598   2HB   LYS 208          3HB       LYS 208 -25.481 -19.776 -41.527
 1599   1HG   LYS 208          2HG       LYS 208 -27.143 -18.856 -40.271
 1600   2HG   LYS 208          3HG       LYS 208 -28.205 -18.693 -41.655
 1601   1HD   LYS 208          2HD       LYS 208 -27.761 -21.457 -40.527
 1602   2HD   LYS 208          3HD       LYS 208 -28.789 -20.357 -39.630
 1603   1HE   LYS 208          2HE       LYS 208 -30.471 -20.430 -41.200
 1604   2HE   LYS 208          3HE       LYS 208 -29.355 -20.420 -42.551
 1605   1HZ   LYS 208          1HZ       LYS 208 -29.391 -22.619 -42.636
 1606   2HZ   LYS 208          2HZ       LYS 208 -29.217 -22.814 -41.022
 1607   3HZ   LYS 208          3HZ       LYS 208 -30.700 -22.564 -41.659
 1608    H    ASP 209           HN       ASP 209 -26.958 -20.497 -45.408
 1609    HA   ASP 209           HA       ASP 209 -29.687 -20.450 -45.318
 1610   1HB   ASP 209          2HB       ASP 209 -29.607 -18.045 -45.751
 1611   2HB   ASP 209          3HB       ASP 209 -28.474 -18.267 -47.069
 1612    H    LYS 210           HN       LYS 210 -30.490 -21.825 -47.037
 1613    HA   LYS 210           HA       LYS 210 -28.530 -22.508 -49.107
 1614   1HB   LYS 210          2HB       LYS 210 -29.318 -24.165 -46.932
 1615   2HB   LYS 210          3HB       LYS 210 -30.061 -24.825 -48.374
 1616   1HG   LYS 210          2HG       LYS 210 -27.753 -24.589 -49.513
 1617   2HG   LYS 210          3HG       LYS 210 -27.101 -24.251 -47.921
 1618   1HD   LYS 210          2HD       LYS 210 -26.998 -26.472 -47.494
 1619   2HD   LYS 210          3HD       LYS 210 -28.742 -26.578 -47.637
 1620   1HE   LYS 210          2HE       LYS 210 -28.483 -26.806 -50.146
 1621   2HE   LYS 210          3HE       LYS 210 -26.743 -26.808 -49.937
 1622   1HZ   LYS 210          1HZ       LYS 210 -28.671 -28.827 -49.125
 1623   2HZ   LYS 210          2HZ       LYS 210 -27.242 -29.012 -49.895
 1624   3HZ   LYS 210          3HZ       LYS 210 -27.272 -28.699 -48.292
 1625    H    THR 211           HN       THR 211 -29.696 -23.840 -50.916
 1626    HA   THR 211           HA       THR 211 -32.507 -23.244 -51.176
 1627    HB   THR 211           HB       THR 211 -31.342 -21.095 -51.831
 1628    HG1  THR 211           HG1      THR 211 -32.929 -21.074 -53.384
 1629   1HG2  THR 211          1HG2      THR 211 -29.327 -22.491 -52.894
 1630   2HG2  THR 211          2HG2      THR 211 -30.397 -22.555 -54.315
 1631   3HG2  THR 211          3HG2      THR 211 -29.866 -20.983 -53.672
 1632    H    LYS 212           HN       LYS 212 -33.523 -24.803 -52.304
 1633    HA   LYS 212           HA       LYS 212 -33.824 -26.630 -53.505
 1634   1HB   LYS 212          2HB       LYS 212 -31.813 -25.132 -55.005
 1635   2HB   LYS 212          3HB       LYS 212 -31.703 -26.857 -55.296
 1636   1HG   LYS 212          2HG       LYS 212 -34.371 -26.667 -55.483
 1637   2HG   LYS 212          3HG       LYS 212 -34.016 -24.986 -55.828
 1638   1HD   LYS 212          2HD       LYS 212 -33.496 -25.539 -57.961
 1639   2HD   LYS 212          3HD       LYS 212 -32.166 -26.520 -57.378
 1640   1HE   LYS 212          2HE       LYS 212 -33.587 -28.493 -57.200
 1641   2HE   LYS 212          3HE       LYS 212 -35.037 -27.548 -57.478
 1642   1HZ   LYS 212          1HZ       LYS 212 -33.978 -26.963 -59.669
 1643   2HZ   LYS 212          2HZ       LYS 212 -32.917 -28.173 -59.393
 1644   3HZ   LYS 212          3HZ       LYS 212 -34.513 -28.498 -59.507
 1645    H    VAL 213           HN       VAL 213 -33.562 -27.959 -51.635
 1646    HA   VAL 213           HA       VAL 213 -30.901 -29.016 -51.163
 1647    HB   VAL 213           HB       VAL 213 -31.817 -29.937 -49.179
 1648   1HG1  VAL 213          1HG1      VAL 213 -32.807 -27.938 -48.080
 1649   2HG1  VAL 213          2HG1      VAL 213 -31.366 -27.554 -49.052
 1650   3HG1  VAL 213          3HG1      VAL 213 -32.989 -27.179 -49.680
 1651   1HG2  VAL 213          1HG2      VAL 213 -33.887 -30.870 -50.022
 1652   2HG2  VAL 213          2HG2      VAL 213 -34.245 -29.807 -48.640
 1653   3HG2  VAL 213          3HG2      VAL 213 -34.552 -29.243 -50.300
 1654    H    LEU 214           HN       LEU 214 -34.160 -30.024 -52.316
 1655    HA   LEU 214           HA       LEU 214 -32.917 -32.545 -53.174
 1656   1HB   LEU 214          2HB       LEU 214 -35.574 -31.915 -51.981
 1657   2HB   LEU 214          3HB       LEU 214 -35.495 -33.182 -53.189
 1658    HG   LEU 214           HG       LEU 214 -33.683 -33.174 -50.774
 1659   1HD1  LEU 214          1HD1      LEU 214 -35.481 -34.977 -50.018
 1660   2HD1  LEU 214          2HD1      LEU 214 -35.635 -33.253 -49.602
 1661   3HD1  LEU 214          3HD1      LEU 214 -36.562 -33.926 -50.964
 1662   1HD2  LEU 214          1HD2      LEU 214 -33.251 -35.417 -51.266
 1663   2HD2  LEU 214          2HD2      LEU 214 -34.667 -35.556 -52.336
 1664   3HD2  LEU 214          3HD2      LEU 214 -33.248 -34.616 -52.855