*HEADER    DNA                                     04-OCT-00   1FZS              
*TITLE     DNA WITH PYRENE PAIRED AT ABASIC SITE                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*CP*AP*CP*AP*AP*AP*CP*AP*(PYP))-3';                   
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: 5'-D(*GP*TP*GP*CP*(3DR)P*TP*GP*TP*TP*TP*GP*TP*G)-          
*COMPND   7 3';                                                                  
*COMPND   8 CHAIN: B;                                                            
*COMPND   9 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    PYRENE, FURAN, NON-POLAR DNA PAIR                                     
*EXPDTA    NMR, 8 STRUCTURES                                                     
*AUTHOR    S.SMIRNOV, T.J.MATRAY, E.T.KOOL, C.DE LOS SANTOS                      
*REVDAT   1   18-OCT-00 1FZS    0                                                
! 1)
assign (resid 2 and name H8 and segid STR1)
 (resid 2 and name H1' and segid STR1) 4.6 $shortD $shortD ! 99.9 
! 2)
assign (resid 2 and name H2 and segid STR1)
 (resid 2 and name H1' and segid STR1) 4.8 $shortD $shortD ! 29.7 
! 4)
assign (resid 3 and name H6 and segid STR1)
 (resid 2 and name H1' and segid STR1) 4.0 $shortD $shortD ! 172 
! 5)
assign (resid 13 and name H8 and segid STR2)
 (resid 13 and name H1' and segid STR2) 4.6 $longD $longD ! 92.7 
! 6)
assign (resid 2 and name H2 and segid STR1)
 (resid 13 and name H1' and segid STR2) 5.3 $longD $longD ! 18.9 
! 7)
assign (resid 9 and name H6 and segid STR2)
 (resid 9 and name H1' and segid STR2) 4.6 $longD $longD ! 118 
! 8)
assign (resid 10 and name H6 and segid STR2)
 (resid 9 and name H1' and segid STR2) 4.6 $shortD $shortD ! 129 
! 9)
assign (resid 9 and name H6 and segid STR2)
 (resid 8 and name H1' and segid STR2) 4.3 $shortD $shortD ! 186 
! 11)
assign (resid 7 and name H8 and segid STR2)
 (resid 7 and name H1' and segid STR2) 4.8 $longD $longD ! 114 
! 13)
assign (resid 6 and name H8 and segid STR1)
 (resid 6 and name H1' and segid STR1) 4.2 $shortD $shortD ! 94.8 
! 14)
assign (resid 7 and name H8 and segid STR2)
 (resid 6 and name H1' and segid STR2) 3.9 $shortD $shortD ! 146 
! 16)
assign (resid 5 and name H2 and segid STR1)
 (resid 6 and name H1' and segid STR1) 4.5 $shortD $shortD ! 35.4 
! 17)
assign (resid 7 and name H6 and segid STR1)
 (resid 6 and name H1' and segid STR1) 4.1 $shortD $shortD ! 110 
! 19)
assign (resid 11 and name H8 and segid STR2)
 (resid 11 and name H1' and segid STR2) 4.1 $shortD $shortD ! 173 
! 21)
assign (resid 9 and name H7 and segid STR1)
 (resid 6 and name H1' and segid STR2) 4.1 $shortD $shortD ! 85.4 
! 22)
assign (resid 12 and name H6 and segid STR2)
 (resid 11 and name H1' and segid STR2) 4.4 $shortD $shortD ! 167 
! 23)
assign (resid 4 and name H2 and segid STR1)
 (resid 11 and name H1' and segid STR2) 4.4 $shortD $shortD ! 62.1 
! 25)
assign (resid 9 and name H8 and segid STR1)
 (resid 9 and name H1' and segid STR1) 4.2 $shortD $shortD ! 211 
! 26)
assign (resid 6 and name H6 and segid STR2)
 (resid 6 and name H1' and segid STR2) 3.4 $shortD $shortD ! 264 
! 27)
assign (resid 9 and name H9 and segid STR1)
 (resid 9 and name H1' and segid STR1) 2.0 $longD $longD ! 2310 
! 30)
assign (resid 9 and name H1 and segid STR1)
 (resid 9 and name H1' and segid STR1) 3.5 $shortD $shortD ! 216 
! 31)
assign (resid 13 and name H8 and segid STR2)
 (resid 12 and name H1' and segid STR2) 4.4 $shortD $shortD ! 88.5 
! 32)
assign (resid 12 and name H6 and segid STR2)
 (resid 12 and name H1' and segid STR2) 3.9 $shortD $shortD ! 139 
! 34)
assign (resid 4 and name H6 and segid STR2)
 (resid 4 and name H1' and segid STR2) 3.7 $shortD $shortD ! 116 
! 38)
assign (resid 9 and name H1 and segid STR1)
 (resid 8 and name H1' and segid STR1) 3.7 $shortD $shortD ! 211 
! 39)
assign (resid 9 and name H2 and segid STR1)
 (resid 8 and name H1' and segid STR1) 5.3 $longD $longD ! 34.9 
! 41)
assign (resid 2 and name H6 and segid STR2)
 (resid 2 and name H1' and segid STR2) 3.5 $shortD $shortD ! 145 
! 43)
assign (resid 11 and name H8 and segid STR2)
 (resid 10 and name H1' and segid STR2) 4.4 $shortD $shortD ! 127 
! 44)
assign (resid 10 and name H6 and segid STR2)
 (resid 10 and name H1' and segid STR2) 3.8 $shortD $shortD ! 125 
! 45)
assign (resid 4 and name H2 and segid STR1)
 (resid 10 and name H1' and segid STR2) 4.9 $shortD $shortD ! 43.6 
! 47)
assign (resid 6 and name H8 and segid STR1)
 (resid 5 and name H1' and segid STR1) 3.7 $shortD $shortD ! 155 

!moved to violations
! 48)
!assign (resid 4 and name H2 and segid STR1)
! (resid 4 and name H1' and segid STR1) 5.5 $longD $longD ! 15.6 

! 49)
assign (resid 4 and name H8 and segid STR1)
 (resid 4 and name H1' and segid STR1) 4.4 $shortD $shortD ! 101 
! 51)
assign (resid 2 and name H8 and segid STR1)
 (resid 1 and name H1' and segid STR1) 5.0 $longD $longD ! 56.3 
! 52)
assign (resid 1 and name H6 and segid STR1)
 (resid 1 and name H1' and segid STR1) 4.0 $longD $longD ! 214 
! 54)
assign (resid 2 and name H8 and segid STR1)
 (resid 3 and name H5 and segid STR1) 4.0 $shortD $shortD ! 83.5 
! 57)
assign (resid 4 and name H8 and segid STR1)
 (resid 3 and name H1' and segid STR1) 4.9 $longD $longD ! 66 
! 58)
assign (resid 2 and name H2 and segid STR1)
 (resid 3 and name H1' and segid STR1) 4.4 $shortD $shortD ! 57.7 
! 60)
assign (resid 7 and name H6 and segid STR1)
 (resid 7 and name H1' and segid STR1) 4.3 $shortD $shortD ! 117 
! 61)
assign (resid 4 and name H8 and segid STR1)
 (resid 4 and name H3' and segid STR1) 4.8 $shortD $shortD ! 135 

!moved to violations
! 62)
!assign (resid 8 and name H8 and segid STR1)
! (resid 8 and name H3' and segid STR1) 8.3 $longD $longD ! 0 

! 64)
assign (resid 9 and name H1 and segid STR1)
 (resid 8 and name H3' and segid STR1) 4.8 $shortD $shortD ! 57.5 
! 66)
assign (resid 2 and name H8 and segid STR1)
 (resid 2 and name H3' and segid STR1) 4.9 $shortD $shortD ! 117 
! 67)
assign (resid 6 and name H8 and segid STR1)
 (resid 5 and name H3' and segid STR1) 4.8 $shortD $shortD ! 151 
! 71)
assign (resid 7 and name H8 and segid STR2)
 (resid 7 and name H3' and segid STR2) 3.8 $shortD $shortD ! 123 
! 72)
assign (resid 7 and name H8 and segid STR2)
 (resid 6 and name H3' and segid STR2) 5.1 $longD $longD ! 91.6 
! 73)
assign (resid 11 and name H8 and segid STR2)
 (resid 11 and name H3' and segid STR2) 4.2 $shortD $shortD ! 131 
! 74)
assign (resid 6 and name H6 and segid STR2)
 (resid 6 and name H3' and segid STR2) 4.7 $shortD $shortD ! 194 
! 75)
assign (resid 12 and name H6 and segid STR2)
 (resid 11 and name H3' and segid STR2) 5.2 $longD $longD ! 51.4 
! 76)
assign (resid 6 and name H8 and segid STR1)
 (resid 6 and name H3' and segid STR1) 4.9 $shortD $shortD ! 113 
! 77)
assign (resid 7 and name H6 and segid STR1)
 (resid 6 and name H3' and segid STR1) 4.8 $shortD $shortD ! 58.6 
! 79)
assign (resid 11 and name H8 and segid STR2)
 (resid 10 and name H3' and segid STR2) 5.1 $longD $longD ! 49 
! 82)
assign (resid 8 and name H6 and segid STR2)
 (resid 8 and name H3' and segid STR2) 3.5 $shortD $shortD ! 216 
! 83)
assign (resid 13 and name H8 and segid STR2)
 (resid 12 and name H3' and segid STR2) 5.0 $shortD $shortD ! 49.5 
! 84)
assign (resid 12 and name H6 and segid STR2)
 (resid 12 and name H3' and segid STR2) 4.0 $shortD $shortD ! 157 

!moved to violations
! 85)
!assign (resid 6 and name H6 and segid STR2)
! (resid 5 and name H3' and segid STR2) 7.3 $longD $longD ! 10.7 

! 86)
assign (resid 6 and name H2 and segid STR1)
 (resid 6 and name H1' and segid STR1) 4.5 $shortD $shortD ! 42.4 
! 87)
assign (resid 6 and name H2 and segid STR1)
 (resid 8 and name H1' and segid STR2) 5.3 $longD $longD ! 25.6 
! 88)
assign (resid 6 and name H2 and segid STR1)
 (resid 9 and name H1' and segid STR2) 4.3 $shortD $shortD ! 83.4 
! 89)
assign (resid 6 and name H2 and segid STR1)
 (resid 7 and name H1' and segid STR1) 4.6 $shortD $shortD ! 59.8 
! 91)
assign (resid 3 and name H8 and segid STR2)
 (resid 3 and name H1' and segid STR2) 3.6 $shortD $shortD ! 136 
! 92)
assign (resid 2 and name H8 and segid STR1)
 (resid 1 and name H3' and segid STR1) 4.6 $shortD $shortD ! 61.6 
! 93)
assign (resid 13 and name H8 and segid STR2)
 (resid 13 and name H3' and segid STR2) 4.1 $shortD $shortD ! 133 
! 95)
assign (resid 7 and name H6 and segid STR1)
 (resid 7 and name H3' and segid STR1) 4.3 $shortD $shortD ! 153 
! 97)
assign (resid 3 and name H8 and segid STR2)
 (resid 3 and name H3' and segid STR2) 4.4 $shortD $shortD ! 113 
! 98)
assign (resid 9 and name H1 and segid STR1)
 (resid 9 and name H3' and segid STR1) 4.5 $shortD $shortD ! 97.1 

!moved to violations
! 99)
!assign (resid 9 and name H9 and segid STR1)
! (resid 9 and name H3' and segid STR1) 6.3 $longD $longD ! 25.8 

! 100)
assign (resid 9 and name H9 and segid STR1)
 (resid 9 and name H4' and segid STR1) 5.7 $longD $longD ! 49.1 
! 102)
assign (resid 9 and name H1 and segid STR1)
 (resid 9 and name H4' and segid STR1) 5.4 $longD $longD ! 39 

!moved to violations
! 103)
!assign (resid 2 and name H8 and segid STR1)
! (resid 2 and name H4' and segid STR1) 6.1 $longD $longD ! 26.5 

!moved to violations
! 104)
!assign (resid 4 and name H8 and segid STR1)
! (resid 4 and name H4' and segid STR1) 6.2 $longD $longD ! 17.6 

! 105)
assign (resid 5 and name H8 and segid STR1)
 (resid 5 and name H4' and segid STR1) 5.7 $longD $longD ! 27.6 

! 107)
assign (resid 6 and name H8 and segid STR1)
 (resid 6 and name H4' and segid STR1) 5.3 $longD $longD ! 34.2 

!terminal, taken out
! 108)
!assign (resid 1 and name H6 and segid STR1)
! (resid 1 and name H3' and segid STR1) 5.6 $longD $longD ! 132 

! 109)
assign (resid 7 and name H8 and segid STR2)
 (resid 7 and name H4' and segid STR2) 6.1 $longD $longD ! 17 

!moved to violations
! 110)
!assign (resid 11 and name H8 and segid STR2)
! (resid 11 and name H4' and segid STR2) 6.5 $longD $longD ! 11.8 

! 111)
assign (resid 6 and name H6 and segid STR2)
 (resid 6 and name H4' and segid STR2) 5.4 $longD $longD ! 60.5 

!moved to violations
! 113)
!assign (resid 2 and name H8 and segid STR1)
! (resid 3 and name H6 and segid STR1) 5.6 $longD $longD ! 49.3 

!terminal, taken out
! 114)
!assign (resid 2 and name H8 and segid STR1)
! (resid 1 and name H6 and segid STR1) 7.1 $longD $longD ! 9.7 

!moved to violations
! 115)
!assign (resid 6 and name H8 and segid STR1)
! (resid 7 and name H6 and segid STR1) 6.1 $longD $longD ! 24.3 

! 116)
assign (resid 8 and name H6 and segid STR2)
 (resid 7 and name H8 and segid STR2) 5.6 $longD $longD ! 64.8 
! 121)
assign (resid 12 and name H6 and segid STR2)
 (resid 11 and name H8 and segid STR2) 5.8 $longD $longD ! 72.4 
! 122)
assign (resid 6 and name H2 and segid STR1)
 (resid 5 and name H2 and segid STR1) 4.2 $shortD $shortD ! 82.8 
! 125)
assign (resid 6 and name H6 and segid STR2)
 (resid 7 and name H8 and segid STR2) 3.7 $shortD $shortD ! 194 
! 126)
assign (resid 8 and name H6 and segid STR2)
 (resid 9 and name H6 and segid STR2) 4.1 $shortD $shortD ! 216 
! 127)
assign (resid 9 and name H6 and segid STR2)
 (resid 10 and name H6 and segid STR2) 3.1 $shortD $shortD ! 453 

!Moved to violations
! 130)
!assign (resid 8 and name H8 and segid STR1)
! (resid 8 and name H2'' and segid STR1) 5.5 $longD $longD ! 67.5 

! 132)
assign (resid 9 and name H1 and segid STR1)
 (resid 8 and name H2'' and segid STR1) 3.1 $shortD $shortD ! 564 
! 135)
assign (resid 9 and name H2 and segid STR1)
 (resid 8 and name H2'' and segid STR1) 4.4 $shortD $shortD ! 110 
! 141)
assign (resid 2 and name H8 and segid STR1)
 (resid 1 and name H2' and segid STR1) 4.0 $longD $longD ! 214 
! 142)
assign (resid 7 and name H8 and segid STR2)
 (resid 7 and name H2'' and segid STR2) 4.2 $shortD $shortD ! 317 
! 144)
assign (resid 4 and name H8 and segid STR1)
 (resid 4 and name H2'' and segid STR1) 4.2 $shortD $shortD ! 403 

!terminal, taken out
! 145)
!assign (resid 2 and name H8 and segid STR1)
! (resid 1 and name H2'' and segid STR1) 4.8 $longD $longD ! 298 

! 147)
assign (resid 6 and name H8 and segid STR1)
 (resid 5 and name H2'' and segid STR1) 2.9 $shortD $shortD ! 469 
! 150)
assign (resid 2 and name H8 and segid STR1)
 (resid 2 and name H2' and segid STR1) 2.4 $shortD $shortD ! 1510 
! 153)
assign (resid 12 and name H6 and segid STR2)
 (resid 11 and name H2'' and segid STR2) 2.8 $shortD $shortD ! 588 
! 154)
assign (resid 11 and name H8 and segid STR2)
 (resid 10 and name H2'' and segid STR2) 2.8 $shortD $shortD ! 923 
! 156)
assign (resid 9 and name H1 and segid STR1)
 (resid 8 and name H2' and segid STR1) 3.8 $shortD $shortD ! 240 
! 159)
assign (resid 9 and name H2 and segid STR1)
 (resid 8 and name H2' and segid STR1) 3.8 $shortD $shortD ! 160 
! 163)
assign (resid 2 and name H8 and segid STR1)
 (resid 2 and name H2'' and segid STR1) 3.8 $shortD $shortD ! 463 
! 165)
assign (resid 4 and name H8 and segid STR1)
 (resid 4 and name H2' and segid STR1) 2.5 $shortD $shortD ! 1500 
! 166)
assign (resid 5 and name H8 and segid STR1)
 (resid 4 and name H2' and segid STR1) 3.9 $shortD $shortD ! 253 
! 167)
assign (resid 6 and name H8 and segid STR1)
 (resid 6 and name H2'' and segid STR1) 3.3 $shortD $shortD ! 700 
! 168)
assign (resid 7 and name H8 and segid STR2)
 (resid 7 and name H2' and segid STR2) 2.3 $shortD $shortD ! 1580 
! 171)
assign (resid 7 and name H6 and segid STR1)
 (resid 6 and name H2'' and segid STR1) 2.8 $shortD $shortD ! 669 
! 174)
assign (resid 12 and name H6 and segid STR2)
 (resid 11 and name H2' and segid STR2) 3.3 $shortD $shortD ! 388 
! 180)
assign (resid 10 and name H6 and segid STR2)
 (resid 9 and name H2'' and segid STR2) 3.0 $shortD $shortD ! 778 
! 181)
assign (resid 8 and name H6 and segid STR2)
 (resid 8 and name H2'' and segid STR2) 3.3 $shortD $shortD ! 439 
! 184)
assign (resid 6 and name H8 and segid STR1)
 (resid 5 and name H2' and segid STR1) 3.5 $shortD $shortD ! 376 
! 185)
assign (resid 7 and name H8 and segid STR2)
 (resid 6 and name H2'' and segid STR2) 2.9 $shortD $shortD ! 640 
! 188)
assign (resid 6 and name H6 and segid STR2)
 (resid 6 and name H2'' and segid STR2) 3.7 $shortD $shortD ! 465 
! 194)
assign (resid 11 and name H8 and segid STR2)
 (resid 10 and name H2'' and segid STR2) 2.8 $shortD $shortD ! 507 
! 195)
assign (resid 10 and name H6 and segid STR2)
 (resid 10 and name H2'' and segid STR2) 3.6 $shortD $shortD ! 431 
! 200)
assign (resid 9 and name H9 and segid STR1)
 (resid 9 and name H2'' and segid STR1) 3.2 $longD $longD ! 779 
! 201)
assign (resid 9 and name H8 and segid STR1)
 (resid 9 and name H2'' and segid STR1) 4.9 $shortD $shortD ! 79.2 
! 203)
assign (resid 9 and name H1 and segid STR1)
 (resid 9 and name H2'' and segid STR1) 4.3 $shortD $shortD ! 166 
! 204)
assign (resid 7 and name H6 and segid STR1)
 (resid 6 and name H2' and segid STR1) 4.3 $shortD $shortD ! 304 
! 205)
assign (resid 6 and name H8 and segid STR1)
 (resid 6 and name H2' and segid STR1) 2.6 $shortD $shortD ! 1150 
! 208)
assign (resid 1 and name H6 and segid STR1)
 (resid 1 and name H2'' and segid STR1) 3.8 $shortD $shortD ! 209 
! 212)
assign (resid 12 and name H6 and segid STR2)
 (resid 12 and name H2'' and segid STR2) 3.9 $longD $longD ! 288 
! 213)
assign (resid 7 and name H8 and segid STR2)
 (resid 6 and name H2' and segid STR2) 3.8 $shortD $shortD ! 226 
! 215)
assign (resid 9 and name H7 and segid STR1)
 (resid 5 and name H2'' and segid STR2) 4.7 $shortD $shortD ! 92.3 
! (resid 5 and name H2'' and segid STR2) 5.2 $longD $longD ! 92.3 
! 220)
assign (resid 9 and name H6 and segid STR1)
 (resid 5 and name H2'' and segid STR2) 4.8 $shortD $shortD ! 68 
! (resid 5 and name H2'' and segid STR2) 5.2 $longD $longD ! 68 
! 227)
assign (resid 4 and name H8 and segid STR1)
 (resid 3 and name H2'' and segid STR1) 3.6 $shortD $shortD ! 204 
! 230)
assign (resid 9 and name H7 and segid STR1)
 (resid 5 and name H2' and segid STR2) 4.7 $shortD $shortD ! 91.6 
! (resid 5 and name H2' and segid STR2) 5.2 $longD $longD ! 91.6 
! 239)
assign (resid 11 and name H8 and segid STR2)
 (resid 10 and name H2' and segid STR2) 4.5 $shortD $shortD ! 203 
! 242)
assign (resid 9 and name H1 and segid STR1)
 (resid 9 and name H2' and segid STR1) 2.9 $longD $longD ! 776 
! 244)
assign (resid 9 and name H9 and segid STR1)
 (resid 9 and name H2' and segid STR1) 4.0 $longD $longD ! 275 
! 247)
assign (resid 9 and name H2 and segid STR1)
 (resid 9 and name H2' and segid STR1) 5.2 $longD $longD ! 46.4 
! 249)
assign (resid 9 and name H4 and segid STR1)
 (resid 3 and name H2' and segid STR2) 3.5 $shortD $shortD ! 91 
! 250)
assign (resid 4 and name H6 and segid STR2)
 (resid 3 and name H2' and segid STR2) 4.2 $shortD $shortD ! 120 
! 253)
assign (resid 3 and name H8 and segid STR2)
 (resid 3 and name H2' and segid STR2) 2.8 $shortD $shortD ! 977 
! 260)
assign (resid 7 and name H6 and segid STR1)
 (resid 7 and name H2'' and segid STR1) 3.9 $shortD $shortD ! 293 
! 261)
assign (resid 13 and name H8 and segid STR2)
 (resid 12 and name H2' and segid STR2) 3.6 $shortD $shortD ! 215 
! 274)
assign (resid 3 and name H8 and segid STR2)
 (resid 2 and name H2'' and segid STR2) 3.6 $shortD $shortD ! 209 
! 276)
assign (resid 1 and name H6 and segid STR1)
 (resid 1 and name H2' and segid STR1) 3.6 $shortD $shortD ! 979 
! 278)
assign (resid 4 and name H8 and segid STR1)
 (resid 3 and name H2' and segid STR1) 3.8 $shortD $shortD ! 162 
! 280)
assign (resid 3 and name H6 and segid STR1)
 (resid 3 and name H2' and segid STR1) 2.3 $longD $longD ! 1900 
! 288)
assign (resid 9 and name H5 and segid STR1)
 (resid 3 and name H2'' and segid STR2) 5.2 $longD $longD ! 72.5 
! 290)
assign (resid 9 and name H4 and segid STR1)
 (resid 3 and name H2'' and segid STR2) 4.2 $longD $longD ! 68.8 
! 312)
assign (resid 7 and name H6 and segid STR1)
 (resid 7 and name H2' and segid STR1) 2.5 $shortD $shortD ! 1470 
! 318)
assign (resid 3 and name H8 and segid STR2)
 (resid 2 and name H2' and segid STR2) 4.6 $shortD $shortD ! 56.5 
! 319)
assign (resid 2 and name H6 and segid STR2)
 (resid 2 and name H2' and segid STR2) 2.8 $longD $longD ! 699 
! 324)
assign (resid 6 and name H6 and segid STR2)
 (resid 5 and name H2' and segid STR2) 5.0 $shortD $shortD ! 136 
! 325)
assign (resid 8 and name H1' and segid STR1)
 (resid 8 and name H2'' and segid STR1) 2.7 $shortD $shortD ! 1110 
! 330)
assign (resid 2 and name H1' and segid STR1)
 (resid 2 and name H2'' and segid STR1) 3.4 $longD $longD ! 1230 
! 332)
assign (resid 3 and name H5 and segid STR1)
 (resid 2 and name H2'' and segid STR1) 3.1 $shortD $shortD ! 221 
! 333)
assign (resid 7 and name H1' and segid STR2)
 (resid 7 and name H2'' and segid STR2) 2.3 $shortD $shortD ! 1300 
! 340)
assign (resid 2 and name H1' and segid STR1)
 (resid 2 and name H2' and segid STR1) 3.9 $longD $longD ! 597 
! 342)
assign (resid 3 and name H5 and segid STR1)
 (resid 2 and name H2' and segid STR1) 3.8 $longD $longD ! 162 
! 345)
assign (resid 8 and name H1' and segid STR1)
 (resid 8 and name H2' and segid STR1) 3.0 $shortD $shortD ! 734 
! 348)
assign (resid 4 and name H1' and segid STR1)
 (resid 4 and name H2' and segid STR1) 3.1 $shortD $shortD ! 718 
! 351)
assign (resid 7 and name H1' and segid STR2)
 (resid 7 and name H2' and segid STR2) 3.0 $shortD $shortD ! 663 
! 355)
assign (resid 13 and name H1' and segid STR2)
 (resid 13 and name H2' and segid STR2) 3.6 $shortD $shortD ! 534 
! 363)
assign (resid 8 and name H1' and segid STR2)
 (resid 8 and name H2'' and segid STR2) 2.9 $shortD $shortD ! 1510 
! 366)
assign (resid 9 and name H1' and segid STR2)
 (resid 9 and name H2'' and segid STR2) 2.4 $shortD $shortD ! 1470 
! 371)
assign (resid 5 and name H1' and segid STR1)
 (resid 5 and name H2' and segid STR1) 3.4 $shortD $shortD ! 739 
! 375)
assign (resid 10 and name H1' and segid STR2)
 (resid 10 and name H2'' and segid STR2) 2.5 $shortD $shortD ! 1400 
! 386)
assign (resid 1 and name H5 and segid STR1)
 (resid 1 and name H2'' and segid STR1) 4.3 $shortD $shortD ! 85 
! 391)
assign (resid 13 and name H1' and segid STR2)
 (resid 13 and name H2'' and segid STR2) 2.5 $shortD $shortD ! 1480 
! 392)
assign (resid 1 and name H1' and segid STR1)
 (resid 1 and name H2'' and segid STR1) 2.7 $shortD $shortD ! 964 

! 394)
assign (resid 12 and name H1' and segid STR2)
 (resid 12 and name H2'' and segid STR2) 2.5 $longD $longD ! 1600 

! 397)
assign (resid 6 and name H1' and segid STR2)
 (resid 6 and name H2' and segid STR2) 2.9 $shortD $shortD ! 623 
! 402)
assign (resid 4 and name H1' and segid STR2)
 (resid 4 and name H2'' and segid STR2) 2.3 $shortD $shortD ! 1030 
! 405)
assign (resid 9 and name H1' and segid STR2)
 (resid 9 and name H2' and segid STR2) 3.1 $shortD $shortD ! 598 
! 408)
assign (resid 8 and name H1' and segid STR2)
 (resid 8 and name H2' and segid STR2) 3.3 $longD $longD ! 711 
! 411)
assign (resid 10 and name H1' and segid STR2)
 (resid 10 and name H2' and segid STR2) 3.2 $shortD $shortD ! 579 
! 414)
assign (resid 9 and name H1' and segid STR1)
 (resid 9 and name H2' and segid STR1) 3.2 $shortD $shortD ! 534 
! 417)
assign (resid 4 and name H5 and segid STR2)
 (resid 3 and name H2' and segid STR2) 4.1 $shortD $shortD ! 85.5 
! 418)
assign (resid 3 and name H1' and segid STR2)
 (resid 3 and name H2' and segid STR2) 3.4 $shortD $shortD ! 297 
! 419)
assign (resid 7 and name H1' and segid STR1)
 (resid 7 and name H2'' and segid STR1) 2.8 $shortD $shortD ! 1250 
! 425)
assign (resid 1 and name H1' and segid STR1)
 (resid 1 and name H2' and segid STR1) 3.7 $shortD $shortD ! 304 
! 429)
assign (resid 1 and name H5 and segid STR1)
 (resid 1 and name H2' and segid STR1) 4.3 $shortD $shortD ! 121 
! 439)
assign (resid 4 and name H1' and segid STR2)
 (resid 4 and name H2' and segid STR2) 3.7 $longD $longD ! 436 
! 445)
assign (resid 3 and name H1' and segid STR2)
 (resid 3 and name H2'' and segid STR2) 2.9 $shortD $shortD ! 824 

! 462)
assign (resid 7 and name H1' and segid STR1)
 (resid 7 and name H2' and segid STR1) 3.3 $longD $longD ! 421 

! 464)
assign (resid 2 and name H1' and segid STR2)
 (resid 2 and name H2' and segid STR2) 4.0 $longD $longD ! 138 
! 471)
assign (resid 2 and name H1' and segid STR1)
 (resid 3 and name H5 and segid STR1) 4.2 $shortD $shortD ! 109 

!moved to violations
! 472)
!assign (resid 2 and name H1' and segid STR1)
! (resid 2 and name H3' and segid STR1) 5.6 $longD $longD ! 155 

! 473)
assign (resid 2 and name H1' and segid STR1)
 (resid 2 and name H4' and segid STR1) 3.7 $shortD $shortD ! 303 
! 474)
assign (resid 13 and name H1' and segid STR2)
 (resid 13 and name H3' and segid STR2) 4.1 $shortD $shortD ! 152 
! 475)
assign (resid 9 and name H1' and segid STR2)
 (resid 9 and name H3' and segid STR2) 4.8 $longD $longD ! 104 
! 476)
assign (resid 8 and name H1' and segid STR2)
 (resid 8 and name H3' and segid STR2) 4.7 $shortD $shortD ! 123 
! 477)
assign (resid 7 and name H1' and segid STR2)
 (resid 7 and name H3' and segid STR2) 3.4 $shortD $shortD ! 175 
! 478)
assign (resid 7 and name H1' and segid STR2)
 (resid 7 and name H4' and segid STR2) 3.3 $shortD $shortD ! 383 

!Moved to violations
! 480)
!assign (resid 7 and name H1' and segid STR1)
! (resid 7 and name H3' and segid STR1) 4.2 $longD $longD ! 132 

!Moved to violations
! 481)
!assign (resid 4 and name H5 and segid STR2)
! (resid 4 and name H3' and segid STR2) 5.1 $longD $longD ! 87.1 

! 482)
assign (resid 4 and name H1' and segid STR2)
 (resid 4 and name H3' and segid STR2) 4.7 $shortD $shortD ! 76 

!moved to violations
! 483)
!assign (resid 12 and name H1' and segid STR2)
! (resid 12 and name H3' and segid STR2) 5.6 $longD $longD ! 72.1 


! 484)
assign (resid 10 and name H1' and segid STR2)
 (resid 10 and name H3' and segid STR2) 5.0 $longD $longD ! 102 
! 487)
assign (resid 8 and name H1' and segid STR1)
 (resid 8 and name H3' and segid STR1) 4.1 $longD $longD ! 200 
! 490)
assign (resid 3 and name H5 and segid STR1)
 (resid 2 and name H3' and segid STR1) 4.9 $longD $longD ! 55.6 

!moved to violations
! 491)
!assign (resid 9 and name H1' and segid STR1)
! (resid 9 and name H3' and segid STR1) 5.0 $longD $longD ! 98 

! 492)
assign (resid 6 and name H1' and segid STR2)
 (resid 6 and name H4' and segid STR2) 3.2 $shortD $shortD ! 353 
! 493)
assign (resid 1 and name H1' and segid STR1)
 (resid 1 and name H3' and segid STR1) 4.8 $longD $longD ! 65 
! 494)
assign (resid 2 and name H3' and segid STR2)
 (resid 2 and name H2' and segid STR2) 2.9 $shortD $shortD ! 726 
! 495)
assign (resid 2 and name H3' and segid STR2)
 (resid 2 and name H2'' and segid STR2) 3.5 $shortD $shortD ! 407 
! 496)
assign (resid 8 and name H3' and segid STR1)
 (resid 8 and name H2'' and segid STR1) 2.9 $shortD $shortD ! 840 
! 498)
assign (resid 6 and name H3' and segid STR1)
 (resid 6 and name H2' and segid STR1) 2.5 $shortD $shortD ! 1370 
! 499)
assign (resid 10 and name H3' and segid STR2)
 (resid 10 and name H2'' and segid STR2) 3.3 $shortD $shortD ! 716 
! 500)
assign (resid 6 and name H3' and segid STR2)
 (resid 6 and name H2' and segid STR2) 2.5 $shortD $shortD ! 1450 
! 501)
assign (resid 12 and name H3' and segid STR2)
 (resid 12 and name H2'' and segid STR2) 3.0 $shortD $shortD ! 753 
! 504)
assign (resid 12 and name H3' and segid STR2)
 (resid 12 and name H2' and segid STR2) 2.7 $shortD $shortD ! 1210 
! 506)
assign (resid 3 and name H3' and segid STR1)
 (resid 3 and name H2' and segid STR1) 2.5 $shortD $shortD ! 994 
! 507)
assign (resid 7 and name H3' and segid STR1)
 (resid 7 and name H2' and segid STR1) 2.6 $shortD $shortD ! 1140 
! 508)
assign (resid 1 and name H3' and segid STR1)
 (resid 1 and name H2' and segid STR1) 2.9 $shortD $shortD ! 931 
! 509)
assign (resid 7 and name H3' and segid STR1)
 (resid 7 and name H2'' and segid STR1) 2.9 $shortD $shortD ! 583 
! 512)
assign (resid 13 and name H3' and segid STR2)
 (resid 13 and name H2' and segid STR2) 2.7 $shortD $shortD ! 892 
! 513)
assign (resid 3 and name H3' and segid STR2)
 (resid 3 and name H2' and segid STR2) 2.8 $shortD $shortD ! 893 
! 514)
assign (resid 4 and name H3' and segid STR2)
 (resid 4 and name H2'' and segid STR2) 3.6 $shortD $shortD ! 561 
! 515)
assign (resid 9 and name H3' and segid STR1)
 (resid 9 and name H2' and segid STR1) 3.1 $longD $longD ! 1190 

! 516)
assign (resid 9 and name H3' and segid STR1)
 (resid 9 and name H2'' and segid STR1) 3.7 $longD $longD ! 569 

! 517)
assign (resid 5 and name H3' and segid STR2)
 (resid 5 and name H2'' and segid STR2) 2.6 $shortD $shortD ! 965 

! Positive restraints. Based on NOESY 300ms data
assign (resid 9 and name H6 and segid STR1)
 (resid 5 and name H1' and segid STR2) 5.2 $longD $longD ! 

assign (resid 9 and name H7 and segid STR1)
 (resid 5 and name H1' and segid STR2) 5.2 $longD $longD ! 

assign (resid 9 and name H7 and segid STR1)
 (resid 5 and name H1'' and segid STR2) 5.2 $longD $longD ! 

!Based on a NOESY300 x-pk, G16H8 : C17H1'
assign (resid 3 and name H8 and segid STR2)
 (resid 4 and name H1' and segid STR2) 5.5 $longD $longD ! 

!Based on a NOESY300 x-pk, P9H2 : T15CH3
assign (resid 9 and name H2 and segid STR1)
 ((resid 2 and name H51 and segid STR2) or
 (resid 2 and name H52 and segid STR2) or
 (resid 2 and name H53 and segid STR2)) 5.5 $longD $longD !


! Negative restraints. Complement to peaks 215, 220, 230 - Pyr-Fur.
assign (resid 9 and name H6 and segid STR1)
 (resid 5 and name H3' and segid STR2) $negativeD $shortD 10 !

assign (resid 9 and name H6 and segid STR1)
 (resid 5 and name H4' and segid STR2) $negativeD $shortD 10 !

assign (resid 9 and name H7 and segid STR1)
 (resid 5 and name H3' and segid STR2) $negativeD $shortD 10 !

assign (resid 9 and name H7 and segid STR1)
 (resid 5 and name H4' and segid STR2) $negativeD $shortD 10 !

! Negative restraints. C17-G16 - no x-pks.
!assign (resid 3 and name H2' and segid STR2)
! (resid 4 and name H2' and segid STR2) $negativeD $shortD 10 ! 

!assign (resid 3 and name H2' and segid STR2)
! (resid 4 and name H2'' and segid STR2) $negativeD $shortD 10 ! 


! Positive A8H8 xpks.
! 62)
assign (resid 8 and name H8 and segid STR1)
 (resid 8 and name H3' and segid STR1) 6.0 $longD $longD  ! 0 

! 130)
assign (resid 8 and name H8 and segid STR1)
 (resid 8 and name H2'' and segid STR1) 5.0 $longD $longD  ! 67.5 


! Positive xpks for the single strand
! 481)
assign (resid 4 and name H5 and segid STR2)
 (resid 4 and name H3' and segid STR2) 5.1 $longD $longD  ! 87.1 

! 96)
assign (resid 4 and name H6 and segid STR2)
 (resid 3 and name H3' and segid STR2) 5.6 $longD $longD  !


! 10)
assign (resid 8 and name H6 and segid STR2)
 (resid 8 and name H1' and segid STR2) 3.8 $longD $longD  !
! 10)
assign (resid 8 and name H6 and segid STR2)
 (resid 7 and name H1' and segid STR2) 4.3 $longD $longD  !
! 50)
assign (resid 5 and name H8 and segid STR1)
 (resid 4 and name H1' and segid STR1) 3.6 $longD $longD  !
! 50)
assign (resid 5 and name H8 and segid STR1)
 (resid 5 and name H1' and segid STR1) 4.7 $longD $longD  !
! 55)
!assign (resid 3 and name H6 and segid STR1)
! (resid 3 and name H5 and segid STR1) 2.5 $longD $longD  !
! 55)
assign (resid 3 and name H6 and segid STR1)
 (resid 3 and name H1' and segid STR1) 5.0 $longD $longD  !
! (resid 3 and name H1' and segid STR1) 5.4 $longD $longD  !

!moved to violations
! 70)
!assign (resid 8 and name H6 and segid STR2)
! (resid 7 and name H3' and segid STR2) 7.0 $longD $longD  !
! 70)
assign (resid 3 and name H6 and segid STR1)
 (resid 2 and name H3' and segid STR1) 4.6 $longD $longD  !
! 80)
assign (resid 10 and name H6 and segid STR2)
 (resid 9 and name H3' and segid STR2) 4.2 $longD $longD  !
! 80)
assign (resid 10 and name H6 and segid STR2)
 (resid 10 and name H3' and segid STR2) 4.6 $longD $longD  !
! 81)
assign (resid 9 and name H6 and segid STR2)
 (resid 8 and name H3' and segid STR2) 5.0 $longD $longD  !
! 81)
assign (resid 9 and name H6 and segid STR2)
 (resid 9 and name H3' and segid STR2) 3.8 $longD $longD  !
! 96)
assign (resid 4 and name H6 and segid STR2)
 (resid 4 and name H3' and segid STR2) 3.5 $longD $longD  !

!moved to violations
! 96)
!assign (resid 4 and name H6 and segid STR2)
! (resid 3 and name H3' and segid STR2) 6.3 $longD $longD  !

! 137)
!assign (resid 3 and name H6 and segid STR1)
! (resid 2 and name H2'' and segid STR1) 2.9 $longD $longD  !
! 137)
!assign (resid 8 and name H6 and segid STR2)
! (resid 7 and name H2'' and segid STR2) 2.4 $longD $longD  !
! 146)
!assign (resid 5 and name H8 and segid STR1)
! (resid 4 and name H2'' and segid STR1) 2.9 $longD $longD  !
! 146)
!assign (resid 5 and name H8 and segid STR1)
! (resid 5 and name H2'' and segid STR1) 4.2 $longD $longD  !
! 148)
assign (resid 3 and name H6 and segid STR1)
 (resid 2 and name H2' and segid STR1) 4.5 $longD $longD  !
! 148)
assign (resid 8 and name H6 and segid STR2)
 (resid 7 and name H2' and segid STR2) 3.7 $longD $longD  !
! 176)
assign (resid 13 and name H8 and segid STR2)
 (resid 13 and name H2' and segid STR2) 2.6 $longD $longD  !
! 176)
assign (resid 11 and name H8 and segid STR2)
 (resid 11 and name H2' and segid STR2) 3.5 $longD $longD  !
! 179)
assign (resid 9 and name H6 and segid STR2)
 (resid 9 and name H2'' and segid STR2) 3.6 $longD $longD  !
! 179)
!assign (resid 9 and name H6 and segid STR2)
! (resid 8 and name H2'' and segid STR2) 2.8 $longD $longD  !
! 214)
assign (resid 6 and name H6 and segid STR2)
 (resid 6 and name H2' and segid STR2) 2.4 $longD $longD  !
! 214)
assign (resid 6 and name H6 and segid STR2)
 (resid 5 and name H2'' and segid STR2) 4.9 $longD $longD  !
! 234)
!assign (resid 9 and name H6 and segid STR2)
! (resid 9 and name H2' and segid STR2) 2.0 $longD $longD  !
! 234)
!assign (resid 9 and name H6 and segid STR2)
! (resid 8 and name H2' and segid STR2) 2.0 $longD $longD  !
! 238)
!assign (resid 10 and name H6 and segid STR2)
! (resid 10 and name H2' and segid STR2) 2.3 $longD $longD  !
! 238)
!assign (resid 10 and name H6 and segid STR2)
! (resid 9 and name H2' and segid STR2) 2.1 $longD $longD  !
! 275)
assign (resid 12 and name H6 and segid STR2)
 (resid 12 and name H2' and segid STR2) 3.2 $longD $longD  !
! 275)
assign (resid 2 and name H6 and segid STR2)
 (resid 2 and name H2'' and segid STR2) 3.6 $longD $longD  !
! 323)
assign (resid 4 and name H6 and segid STR2)
 (resid 4 and name H2' and segid STR2) 3.1 $longD $longD  !
! 323)
assign (resid 4 and name H6 and segid STR2)
 (resid 3 and name H2'' and segid STR2) 3.5 $longD $longD  !
! 337)
assign (resid 4 and name H1' and segid STR1)
 (resid 4 and name H2'' and segid STR1) 2.3 $longD $longD  !
! 337)
assign (resid 5 and name H1' and segid STR1)
 (resid 5 and name H2'' and segid STR1) 2.0 $longD $longD  !
! 381)
assign (resid 6 and name H1' and segid STR1)
 (resid 6 and name H2' and segid STR1) 2.7 $longD $longD  !
! 381)
assign (resid 9 and name H1' and segid STR1)
 (resid 9 and name H2'' and segid STR1) 2.4 $longD $longD  !
! 400)
assign (resid 3 and name H1' and segid STR1)
 (resid 3 and name H2'' and segid STR1) 4.0 $longD $longD  !
! 400)
assign (resid 3 and name H5 and segid STR1)
 (resid 3 and name H2'' and segid STR1) 5.3 $longD $longD  !
! 424)
assign (resid 12 and name H1' and segid STR2)
 (resid 12 and name H2' and segid STR2) 3.8 $longD $longD  !
! 424)
assign (resid 2 and name H1' and segid STR2)
 (resid 2 and name H2'' and segid STR2) 2.7 $longD $longD  !
! 438)
!assign (resid 3 and name H1' and segid STR1)
! (resid 3 and name H2' and segid STR1) 4.8 $longD $longD  !
! 438)
assign (resid 3 and name H5 and segid STR1)
 (resid 3 and name H2' and segid STR1) 4.1 $longD $longD  !
! 440)
assign (resid 4 and name H5 and segid STR2)
 (resid 4 and name H2' and segid STR2) 4.8 $longD $longD  !
! 440)
assign (resid 4 and name H5 and segid STR2)
 (resid 3 and name H2'' and segid STR2) 4.5 $longD $longD  !
! 468)
assign (resid 6 and name H1' and segid STR2)
 (resid 6 and name H2'' and segid STR2) 2.7 $longD $longD  !
! 468)
assign (resid 11 and name H1' and segid STR2)
 (resid 11 and name H2' and segid STR2) 3.4 $longD $longD  !
! 469)
assign (resid 6 and name H1' and segid STR1)
 (resid 6 and name H2'' and segid STR1) 2.7 $longD $longD  !
! 469)
assign (resid 11 and name H1' and segid STR2)
 (resid 11 and name H2'' and segid STR2) 2.3 $longD $longD  !
! 182)
assign (resid 9 and name H7 and segid STR1)
 ((resid 6 and name H51 and segid STR2) or
 (resid 6 and name H52 and segid STR2) or
 (resid 6 and name H53 and segid STR2)) 4.9 $longD $longD  !
! 266)
assign (resid 9 and name H5 and segid STR1)
 ((resid 6 and name H51 and segid STR2) or
 (resid 6 and name H52 and segid STR2) or
 (resid 6 and name H53 and segid STR2)) 5.3 $longD $longD  !
! 271)
assign (resid 9 and name H6 and segid STR1)
 ((resid 6 and name H51 and segid STR2) or
 (resid 6 and name H52 and segid STR2) or
 (resid 6 and name H53 and segid STR2)) 4.2 $longD $longD  !
! 286)
!assign (resid 2 and name H6 and segid STR2)
! ((resid 2 and name H51 and segid STR2) or
! (resid 2 and name H52 and segid STR2) or
! (resid 2 and name H53 and segid STR2)) 3.9 $longD $longD  !
! 298)
assign (resid 9 and name H6 and segid STR2)
 ((resid 10 and name H51 and segid STR2) or
 (resid 10 and name H52 and segid STR2) or
 (resid 10 and name H53 and segid STR2)) 2.2 $longD $longD  !
! 302)
!assign (resid 9 and name H6 and segid STR2)
! ((resid 9 and name H51 and segid STR2) or
! (resid 9 and name H52 and segid STR2) or
! (resid 9 and name H53 and segid STR2)) 2.6 $longD $longD  !
! 304)
assign (resid 8 and name H6 and segid STR2)
 ((resid 9 and name H51 and segid STR2) or
 (resid 9 and name H52 and segid STR2) or
 (resid 9 and name H53 and segid STR2)) 3.2 $longD $longD  !
! 308)
assign (resid 11 and name H8 and segid STR2)
 ((resid 12 and name H51 and segid STR2) or
 (resid 12 and name H52 and segid STR2) or
 (resid 12 and name H53 and segid STR2)) 3.7 $longD $longD  !
! 315)
!assign (resid 12 and name H6 and segid STR2)
! ((resid 12 and name H51 and segid STR2) or
! (resid 12 and name H52 and segid STR2) or
! (resid 12 and name H53 and segid STR2)) 2.7 $longD $longD  !
! 320)
assign (resid 7 and name H8 and segid STR2)
 ((resid 8 and name H51 and segid STR2) or
 (resid 8 and name H52 and segid STR2) or
 (resid 8 and name H53 and segid STR2)) 3.9 $longD $longD  !
! 322)
!assign (resid 8 and name H6 and segid STR2)
! ((resid 8 and name H51 and segid STR2) or
! (resid 8 and name H52 and segid STR2) or
! (resid 8 and name H53 and segid STR2)) 2.5 $longD $longD  !
! 423)
assign (resid 6 and name H1' and segid STR2)
 ((resid 6 and name H51 and segid STR2) or
 (resid 6 and name H52 and segid STR2) or
 (resid 6 and name H53 and segid STR2)) 5.4 $longD $longD  !
! 447)
assign (resid 9 and name H1' and segid STR2)
 ((resid 10 and name H51 and segid STR2) or
 (resid 10 and name H52 and segid STR2) or
 (resid 10 and name H53 and segid STR2)) 5.6 $longD $longD  !
! 450)
assign (resid 10 and name H1' and segid STR2)
 ((resid 10 and name H51 and segid STR2) or
 (resid 10 and name H52 and segid STR2) or
 (resid 10 and name H53 and segid STR2)) 5.5 $longD $longD  !
! 452)
assign (resid 9 and name H1' and segid STR2)
 ((resid 9 and name H51 and segid STR2) or
 (resid 9 and name H52 and segid STR2) or
 (resid 9 and name H53 and segid STR2)) 5.3 $longD $longD  !
! 455)
assign (resid 8 and name H1' and segid STR2)
 ((resid 9 and name H51 and segid STR2) or
 (resid 9 and name H52 and segid STR2) or
 (resid 9 and name H53 and segid STR2)) 4.9 $longD $longD  !
! 458)
assign (resid 11 and name H1' and segid STR2)
 ((resid 12 and name H51 and segid STR2) or
 (resid 12 and name H52 and segid STR2) or
 (resid 12 and name H53 and segid STR2)) 3.7 $longD $longD  !
! 459)
assign (resid 12 and name H1' and segid STR2)
 ((resid 12 and name H51 and segid STR2) or
 (resid 12 and name H52 and segid STR2) or
 (resid 12 and name H53 and segid STR2)) 5.0 $longD $longD  !
! (resid 12 and name H53 and segid STR2)) 4.3 $longD $longD  !
! 505)
assign (resid 5 and name H3' and segid STR2)
 ((resid 6 and name H51 and segid STR2) or
 (resid 6 and name H52 and segid STR2) or
 (resid 6 and name H53 and segid STR2)) 5.3 $longD $longD  


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    C   1          1H5*        C   1  -8.864 -17.682  -8.894
    2   2H5*    C   1          2H5*        C   1  -9.742 -16.152  -9.074
    3    H4*    C   1           H4*        C   1 -10.174 -17.183  -6.882
    4    H3*    C   1           H3*        C   1  -9.614 -14.508  -7.234
    5    H1*    C   1           H1*        C   1  -8.454 -17.006  -4.316
    6   1H4     C   1          H41         C   1  -2.021 -16.213  -3.121
    7   2H4     C   1          H42         C   1  -2.881 -15.957  -1.606
    8    H5     C   1           H5         C   1  -3.327 -16.793  -5.292
    9    H6     C   1           H6         C   1  -5.280 -17.139  -6.266
   10   1H2*    C   1          1H2*        C   1  -7.369 -14.972  -6.598
   11   2H2*    C   1          2H2*        C   1  -7.650 -14.522  -4.975
   12    H5T    C   1           H5T        C   1  -7.031 -16.385  -8.269
   13   1H5*    A   2          1H5*        A   2 -12.224 -15.577  -3.005
   14   2H5*    A   2          2H5*        A   2 -13.428 -14.331  -3.394
   15    H4*    A   2           H4*        A   2 -13.289 -14.775  -0.960
   16    H3*    A   2           H3*        A   2 -13.582 -12.288  -1.929
   17    H1*    A   2           H1*        A   2 -10.809 -13.018   0.654
   18    H8     A   2           H8         A   2  -9.277 -12.970  -3.105
   19   1H6     A   2          H61         A   2  -3.756 -13.258  -0.387
   20   2H6     A   2          H62         A   2  -4.602 -13.132  -1.927
   21    H2     A   2           H2         A   2  -6.927 -13.281   2.870
   22   1H2*    A   2          1H2*        A   2 -11.271 -12.112  -2.338
   23   2H2*    A   2          2H2*        A   2 -11.468 -10.999  -0.978
   24   1H5*    C   3          1H5*        C   3 -12.305 -12.580   2.902
   25   2H5*    C   3          2H5*        C   3 -13.427 -11.392   3.589
   26    H4*    C   3           H4*        C   3 -11.386 -11.467   4.902
   27    H3*    C   3           H3*        C   3 -12.523  -9.129   4.084
   28    H1*    C   3           H1*        C   3  -8.748 -10.102   4.198
   29   1H4     C   3          H41         C   3  -6.264  -9.931  -2.208
   30   2H4     C   3          H42         C   3  -4.946 -10.135  -1.054
   31    H5     C   3           H5         C   3  -8.640  -9.695  -1.412
   32    H6     C   3           H6         C   3 -10.071  -9.622   0.263
   33   1H2*    C   3          1H2*        C   3 -11.035  -9.189   2.218
   34   2H2*    C   3          2H2*        C   3 -10.605  -7.802   3.060
   35   1H5*    A   4          1H5*        A   4  -8.264  -8.976   6.508
   36   2H5*    A   4          2H5*        A   4  -8.546  -7.652   7.651
   37    H4*    A   4           H4*        A   4  -6.217  -7.737   7.107
   38    H3*    A   4           H3*        A   4  -7.679  -5.395   6.890
   39    H1*    A   4           H1*        A   4  -4.762  -6.405   4.922
   40    H8     A   4           H8         A   4  -7.582  -6.627   2.165
   41   1H6     A   4          H61         A   4  -2.813  -7.617  -1.748
   42   2H6     A   4          H62         A   4  -4.555  -7.371  -1.680
   43    H2     A   4           H2         A   4  -1.212  -7.208   2.463
   44   1H2*    A   4          1H2*        A   4  -7.609  -5.551   4.462
   45   2H2*    A   4          2H2*        A   4  -6.224  -4.428   4.805
   46   1H5*    A   5          1H5*        A   5  -3.231  -5.496   8.896
   47   2H5*    A   5          2H5*        A   5  -3.272  -4.084   9.971
   48    H4*    A   5           H4*        A   5  -0.946  -4.681   9.321
   49    H3*    A   5           H3*        A   5  -1.766  -2.142   9.466
   50    H1*    A   5           H1*        A   5  -0.017  -3.257   6.336
   51    H8     A   5           H8         A   5  -3.928  -3.393   5.539
   52   1H6     A   5          H61         A   5  -2.310  -4.313  -0.335
   53   2H6     A   5          H62         A   5  -3.654  -4.066   0.774
   54    H2     A   5           H2         A   5   1.498  -4.046   2.170
   55   1H2*    A   5          1H2*        A   5  -2.748  -2.285   7.238
   56   2H2*    A   5          2H2*        A   5  -1.325  -1.235   6.979
   57   1H5*    A   6          1H5*        A   6   2.961  -2.487   7.663
   58   2H5*    A   6          2H5*        A   6   3.685  -1.108   8.508
   59    H4*    A   6           H4*        A   6   4.790  -1.516   6.369
   60    H3*    A   6           H3*        A   6   4.101   0.976   7.191
   61    H1*    A   6           H1*        A   6   3.628  -0.159   3.643
   62    H8     A   6           H8         A   6   0.151  -0.207   5.409
   63   1H6     A   6          H61         A   6  -2.350  -1.223  -0.166
   64   2H6     A   6          H62         A   6  -2.688  -0.979   1.543
   65    H2     A   6           H2         A   6   2.202  -1.029  -0.593
   66   1H2*    A   6          1H2*        A   6   1.994   0.816   6.025
   67   2H2*    A   6          2H2*        A   6   2.942   1.875   4.914
   68   1H5*    C   7          1H5*        C   7   6.365   0.774   2.853
   69   2H5*    C   7          2H5*        C   7   7.475   2.156   2.866
   70    H4*    C   7           H4*        C   7   6.678   1.659   0.610
   71    H3*    C   7           H3*        C   7   6.821   4.196   1.545
   72    H1*    C   7           H1*        C   7   3.995   3.001  -0.483
   73   1H4     C   7          H41         C   7  -1.905   2.323   2.756
   74   2H4     C   7          H42         C   7  -2.128   1.903   1.057
   75    H5     C   7           H5         C   7   0.386   2.952   3.621
   76    H6     C   7           H6         C   7   2.710   3.266   3.081
   77   1H2*    C   7          1H2*        C   7   4.506   4.100   2.294
   78   2H2*    C   7          2H2*        C   7   4.396   5.070   0.764
   79   1H5*    A   8          1H5*        A   8   7.086   3.294  -3.042
   80   2H5*    A   8          2H5*        A   8   8.031   4.560  -3.849
   81    H4*    A   8           H4*        A   8   6.485   3.330  -5.380
   82    H3*    A   8           H3*        A   8   6.885   5.933  -5.744
   83    H1*    A   8           H1*        A   8   3.365   4.783  -5.437
   84    H8     A   8           H8         A   8   3.962   5.248  -1.417
   85   1H6     A   8          H61         A   8  -2.095   4.675  -0.974
   86   2H6     A   8          H62         A   8  -0.630   5.187  -0.155
   87    H2     A   8           H2         A   8  -1.017   4.511  -5.430
   88   1H2*    A   8          1H2*        A   8   5.304   6.439  -3.818
   89   2H2*    A   8          2H2*        A   8   4.416   6.937  -5.323
   90   1H5*  PYP   9          1H5*      PYP   9   4.560   8.757  -9.087
   91   2H5*  PYP   9          2H5*      PYP   9   4.050   9.260  -7.465
   92    H4*  PYP   9           H4*      PYP   9   2.898   6.932  -9.056
   93    H1*  PYP   9           H1*      PYP   9   0.285   7.427  -7.307
   94    H1   PYP   9           H1       PYP   9   2.808   8.901  -4.811
   95    H2   PYP   9           H2       PYP   9   2.359   9.155  -2.409
   96    H3   PYP   9           H3       PYP   9   0.846   9.029  -0.495
   97    H4   PYP   9           H4       PYP   9  -1.394   8.546   0.456
   98    H5   PYP   9           H5       PYP   9  -3.764   7.782   0.132
   99    H6   PYP   9           H6       PYP   9  -5.614   7.016  -1.361
  100    H7   PYP   9           H7       PYP   9  -5.181   6.752  -3.819
  101    H8   PYP   9           H8       PYP   9  -3.685   6.870  -5.739
  102    H9   PYP   9           H9       PYP   9  -1.498   7.347  -6.715
  103   2H2*  PYP   9          2H2*      PYP   9   0.224   9.825  -7.560
  104   1H2*  PYP   9          1H2*      PYP   9   1.965   9.937  -7.104
  105    H3*  PYP   9           H3*      PYP   9   2.274   9.360  -9.632
  106    H3T  PYP   9           H3T      PYP   9   0.542   7.226  -9.078
  107   1H5*    G  14          1H5*        G  14   7.714  14.480  -6.362
  108   2H5*    G  14          2H5*        G  14   6.246  13.687  -6.966
  109    H4*    G  14           H4*        G  14   6.886  12.889  -4.708
  110    H3*    G  14           H3*        G  14   4.322  13.350  -5.383
  111    H1*    G  14           H1*        G  14   5.634  14.621  -2.152
  112    H8     G  14           H8         G  14   7.757  17.230  -3.584
  113    H1     G  14           H1         G  14   3.119  19.836  -0.052
  114   1H2     G  14          H21         G  14   1.616  16.626  -0.234
  115   2H2     G  14          H22         G  14   1.460  18.256   0.424
  116   1H2*    G  14          1H2*        G  14   4.582  15.725  -4.780
  117   2H2*    G  14          2H2*        G  14   3.585  15.070  -3.434
  118    H5T    G  14           H5T        G  14   6.207  16.186  -5.640
  119   1H5*    T  15          1H5*        T  15   3.660  14.434  -1.199
  120   2H5*    T  15          2H5*        T  15   3.685  12.815  -0.474
  121    H4*    T  15           H4*        T  15   2.387  14.481   0.831
  122    H3*    T  15           H3*        T  15   1.691  12.021   0.669
  123   1H2*    T  15          1H2*        T  15   0.568  12.281  -1.503
  124   2H2*    T  15          2H2*        T  15  -0.964  12.337  -0.580
  125    H1*    T  15           H1*        T  15  -0.911  14.830  -0.216
  126    H3     T  15           H3         T  15  -3.094  15.878  -4.026
  127   1H5M    T  15          H51         T  15   0.389  14.372  -6.725
  128   2H5M    T  15          H52         T  15   1.756  14.652  -5.624
  129   3H5M    T  15          H53         T  15   0.996  13.049  -5.706
  130    H6     T  15           H6         T  15   1.147  13.817  -3.141
  131   1H5*    G  16          1H5*        G  16   1.902  11.459   5.123
  132   2H5*    G  16          2H5*        G  16   1.832  10.165   3.921
  133    H4*    G  16           H4*        G  16  -0.133  10.173   5.434
  134    H3*    G  16           H3*        G  16  -0.317   9.662   2.822
  135    H1*    G  16           H1*        G  16  -2.728  12.037   4.408
  136    H8     G  16           H8         G  16  -2.689  13.821   1.735
  137    H1     G  16           H1         G  16  -0.696  18.030   6.106
  138   1H2     G  16          H21         G  16   0.062  15.177   8.081
  139   2H2     G  16          H22         G  16   0.056  16.936   8.008
  140   1H2*    G  16          1H2*        G  16  -0.513  12.004   2.299
  141   2H2*    G  16          2H2*        G  16  -2.227  11.513   2.102
  142   1H5*    C  17          1H5*        C  17  -4.558  11.609   3.058
  143   2H5*    C  17          2H5*        C  17  -5.137  10.158   3.888
  144    H4*    C  17           H4*        C  17  -6.982  11.159   2.816
  145    H3*    C  17           H3*        C  17  -6.231   8.617   2.375
  146    H1*    C  17           H1*        C  17  -7.778  11.193  -0.495
  147   1H4     C  17          H41         C  17  -2.091  10.893  -4.145
  148   2H4     C  17          H42         C  17  -3.401  11.051  -5.306
  149    H5     C  17           H5         C  17  -2.543  10.724  -1.621
  150    H6     C  17           H6         C  17  -4.212  10.688   0.057
  151   1H2*    C  17          1H2*        C  17  -5.808   8.905   0.059
  152   2H2*    C  17          2H2*        C  17  -7.557   8.792  -0.352
  153   1H5*  3DR  18          1H5*      3DR  18 -11.131   9.336   0.895
  154   2H5*  3DR  18          2H5*      3DR  18 -11.669   7.653   0.754
  155   1H4*  3DR  18          1H4*      3DR  18 -12.240   8.806  -1.270
  156    H3*  3DR  18           H3*      3DR  18 -10.774   6.449  -1.293
  157   1H2*  3DR  18          1H2*      3DR  18  -8.761   7.697  -1.841
  158   2H2*  3DR  18          2H2*      3DR  18  -9.339   7.170  -3.501
  159   1H1*  3DR  18          1H1*      3DR  18 -10.548   9.216  -3.729
  160   2H1*  3DR  18          2H1*      3DR  18  -8.931   9.705  -3.151
  161   1H5*    T  19          1H5*        T  19 -10.268   6.667  -5.455
  162   2H5*    T  19          2H5*        T  19 -11.326   5.457  -6.193
  163    H4*    T  19           H4*        T  19  -9.106   5.362  -7.147
  164    H3*    T  19           H3*        T  19 -10.421   3.094  -6.322
  165   1H2*    T  19          1H2*        T  19  -9.045   2.978  -4.336
  166   2H2*    T  19          2H2*        T  19  -8.208   1.800  -5.434
  167    H1*    T  19           H1*        T  19  -6.788   3.624  -6.232
  168    H3     T  19           H3         T  19  -3.227   4.287  -3.547
  169   1H5M    T  19          H51         T  19  -6.910   2.299  -0.447
  170   2H5M    T  19          H52         T  19  -5.665   3.363   0.260
  171   3H5M    T  19          H53         T  19  -7.247   4.033  -0.218
  172    H6     T  19           H6         T  19  -7.854   3.347  -2.666
  173   1H5*    G  20          1H5*        G  20  -6.112   2.951  -8.857
  174   2H5*    G  20          2H5*        G  20  -6.330   1.542  -9.912
  175    H4*    G  20           H4*        G  20  -4.007   1.735  -9.305
  176    H3*    G  20           H3*        G  20  -5.594  -0.592  -8.695
  177    H1*    G  20           H1*        G  20  -2.599   0.674  -6.881
  178    H8     G  20           H8         G  20  -5.890   0.384  -4.483
  179    H1     G  20           H1         G  20  -0.460   1.684  -1.453
  180   1H2     G  20          H21         G  20   1.138   1.724  -4.634
  181   2H2     G  20          H22         G  20   1.312   1.950  -2.893
  182   1H2*    G  20          1H2*        G  20  -5.345  -0.483  -6.571
  183   2H2*    G  20          2H2*        G  20  -3.838  -1.447  -6.936
  184   1H5*    T  21          1H5*        T  21  -0.872  -0.279  -9.204
  185   2H5*    T  21          2H5*        T  21  -0.391  -1.618 -10.259
  186    H4*    T  21           H4*        T  21   1.467  -0.831  -8.936
  187    H3*    T  21           H3*        T  21   0.893  -3.486  -9.210
  188   1H2*    T  21          1H2*        T  21  -0.082  -3.556  -7.046
  189   2H2*    T  21          2H2*        T  21   1.556  -4.098  -6.558
  190    H1*    T  21           H1*        T  21   2.006  -1.680  -5.675
  191    H3     T  21           H3         T  21  -0.080  -1.301  -1.808
  192   1H5M    T  21          H51         T  21  -3.557  -3.833  -4.819
  193   2H5M    T  21          H52         T  21  -4.096  -2.859  -3.436
  194   3H5M    T  21          H53         T  21  -4.063  -2.143  -5.052
  195    H6     T  21           H6         T  21  -1.563  -2.693  -6.149
  196   1H5*    T  22          1H5*        T  22   4.434  -2.103  -6.533
  197   2H5*    T  22          2H5*        T  22   5.864  -3.076  -6.921
  198    H4*    T  22           H4*        T  22   5.880  -2.478  -4.589
  199    H3*    T  22           H3*        T  22   6.193  -5.108  -5.462
  200   1H2*    T  22          1H2*        T  22   4.028  -5.664  -4.538
  201   2H2*    T  22          2H2*        T  22   5.105  -6.046  -3.119
  202    H1*    T  22           H1*        T  22   4.383  -3.742  -2.121
  203    H3     T  22           H3         T  22   0.453  -3.918  -0.269
  204   1H5M    T  22          H51         T  22  -0.542  -4.898  -5.197
  205   2H5M    T  22          H52         T  22  -0.157  -6.571  -4.756
  206   3H5M    T  22          H53         T  22  -1.547  -5.738  -3.959
  207    H6     T  22           H6         T  22   1.907  -5.323  -4.624
  208   1H5*    T  23          1H5*        T  23   6.657  -4.537  -0.871
  209   2H5*    T  23          2H5*        T  23   7.923  -5.614  -0.255
  210    H4*    T  23           H4*        T  23   6.002  -5.747   1.155
  211    H3*    T  23           H3*        T  23   7.031  -8.140  -0.126
  212   1H2*    T  23          1H2*        T  23   4.796  -8.438  -0.913
  213   2H2*    T  23          2H2*        T  23   4.505  -9.187   0.700
  214    H1*    T  23           H1*        T  23   3.338  -6.813   1.321
  215    H3     T  23           H3         T  23  -0.725  -7.484   0.002
  216   1H5M    T  23          H51         T  23   0.561  -8.378  -4.429
  217   2H5M    T  23          H52         T  23   1.975  -7.314  -4.476
  218   3H5M    T  23          H53         T  23   2.207  -9.020  -4.133
  219    H6     T  23           H6         T  23   3.434  -7.711  -2.358
  220   1H5*    G  24          1H5*        G  24   4.657  -7.912   3.968
  221   2H5*    G  24          2H5*        G  24   5.331  -9.104   5.093
  222    H4*    G  24           H4*        G  24   2.938  -8.835   5.424
  223    H3*    G  24           H3*        G  24   4.074 -11.436   4.787
  224    H1*    G  24           H1*        G  24   0.709  -9.863   4.564
  225    H8     G  24           H8         G  24   1.751 -10.339   0.842
  226    H1     G  24           H1         G  24  -4.532 -10.368   1.891
  227   1H2     G  24          H21         G  24  -3.704 -10.284   5.355
  228   2H2     G  24          H22         G  24  -4.997 -10.192   4.157
  229   1H2*    G  24          1H2*        G  24   2.575 -11.738   3.110
  230   2H2*    G  24          2H2*        G  24   1.480 -12.223   4.463
  231   1H5*    T  25          1H5*        T  25   0.321 -10.972   8.005
  232   2H5*    T  25          2H5*        T  25   0.599 -12.223   9.227
  233    H4*    T  25           H4*        T  25  -1.792 -11.735   8.849
  234    H3*    T  25           H3*        T  25  -0.885 -14.279   9.160
  235   1H2*    T  25          1H2*        T  25  -0.637 -14.655   6.929
  236   2H2*    T  25          2H2*        T  25  -2.236 -15.454   7.127
  237    H1*    T  25           H1*        T  25  -3.448 -13.338   6.621
  238    H3     T  25           H3         T  25  -4.514 -13.424   2.410
  239   1H5M    T  25          H51         T  25   0.497 -12.688   2.663
  240   2H5M    T  25          H52         T  25   0.538 -14.473   2.779
  241   3H5M    T  25          H53         T  25  -0.075 -13.656   1.238
  242    H6     T  25           H6         T  25  -0.337 -13.584   4.737
  243   1H5*    G  26          1H5*        G  26  -5.987 -14.052   8.059
  244   2H5*    G  26          2H5*        G  26  -6.385 -15.230   9.320
  245    H4*    G  26           H4*        G  26  -7.904 -15.540   7.498
  246    H3*    G  26           H3*        G  26  -6.545 -17.658   8.575
  247    H1*    G  26           H1*        G  26  -7.225 -17.354   4.973
  248    H8     G  26           H8         G  26  -3.373 -16.990   5.290
  249    H1     G  26           H1         G  26  -5.603 -16.124  -0.621
  250   1H2     G  26          H21         G  26  -8.855 -16.298   0.811
  251   2H2     G  26          H22         G  26  -7.908 -16.092  -0.656
  252    H3T    G  26           H3T        G  26  -8.288 -17.758   6.314
  253   1H2*    G  26          1H2*        G  26  -4.826 -17.429   6.903
  254   2H2*    G  26          2H2*        G  26  -5.760 -18.860   6.329
  Start of MODEL    2
    1   1H5*    C   1          1H5*        C   1  -7.329 -17.156  -8.717
    2   2H5*    C   1          2H5*        C   1  -8.157 -15.600  -8.907
    3    H4*    C   1           H4*        C   1  -8.893 -16.731  -6.866
    4    H3*    C   1           H3*        C   1  -8.216 -14.086  -6.974
    5    H1*    C   1           H1*        C   1  -7.459 -16.738  -4.063
    6   1H4     C   1          H41         C   1  -1.141 -16.415  -2.244
    7   2H4     C   1          H42         C   1  -2.128 -16.171  -0.807
    8    H5     C   1           H5         C   1  -2.270 -16.790  -4.569
    9    H6     C   1           H6         C   1  -4.137 -16.966  -5.728
   10   1H2*    C   1          1H2*        C   1  -6.066 -14.666  -6.131
   11   2H2*    C   1          2H2*        C   1  -6.483 -14.292  -4.523
   12    H5T    C   1           H5T        C   1  -6.272 -14.612  -8.044
   13   1H5*    A   2          1H5*        A   2 -11.634 -15.313  -3.316
   14   2H5*    A   2          2H5*        A   2 -12.808 -14.103  -3.862
   15    H4*    A   2           H4*        A   2 -12.968 -14.482  -1.434
   16    H3*    A   2           H3*        A   2 -13.143 -12.025  -2.458
   17    H1*    A   2           H1*        A   2 -10.655 -12.690   0.445
   18    H8     A   2           H8         A   2  -8.771 -12.751  -3.146
   19   1H6     A   2          H61         A   2  -3.533 -13.268   0.020
   20   2H6     A   2          H62         A   2  -4.258 -13.135  -1.580
   21    H2     A   2           H2         A   2  -6.969 -13.147   3.013
   22   1H2*    A   2          1H2*        A   2 -10.788 -11.869  -2.605
   23   2H2*    A   2          2H2*        A   2 -11.125 -10.717  -1.303
   24   1H5*    C   3          1H5*        C   3 -12.440 -12.233   2.460
   25   2H5*    C   3          2H5*        C   3 -13.564 -10.995   3.047
   26    H4*    C   3           H4*        C   3 -11.638 -11.169   4.526
   27    H3*    C   3           H3*        C   3 -12.605  -8.776   3.649
   28    H1*    C   3           H1*        C   3  -8.896  -9.922   4.047
   29   1H4     C   3          H41         C   3  -5.964  -9.774  -2.170
   30   2H4     C   3          H42         C   3  -4.740 -10.091  -0.941
   31    H5     C   3           H5         C   3  -8.350  -9.419  -1.536
   32    H6     C   3           H6         C   3  -9.901  -9.298   0.040
   33   1H2*    C   3          1H2*        C   3 -10.979  -8.879   1.912
   34   2H2*    C   3          2H2*        C   3 -10.552  -7.523   2.807
   35   1H5*    A   4          1H5*        A   4  -8.531  -8.898   6.326
   36   2H5*    A   4          2H5*        A   4  -8.816  -7.605   7.505
   37    H4*    A   4           H4*        A   4  -6.459  -7.802   7.092
   38    H3*    A   4           H3*        A   4  -7.768  -5.390   6.965
   39    H1*    A   4           H1*        A   4  -4.877  -6.397   4.948
   40    H8     A   4           H8         A   4  -7.686  -6.385   2.157
   41   1H6     A   4          H61         A   4  -2.961  -7.590  -1.735
   42   2H6     A   4          H62         A   4  -4.682  -7.232  -1.669
   43    H2     A   4           H2         A   4  -1.369  -7.398   2.497
   44   1H2*    A   4          1H2*        A   4  -7.710  -5.450   4.526
   45   2H2*    A   4          2H2*        A   4  -6.299  -4.378   4.926
   46   1H5*    A   5          1H5*        A   5  -3.234  -5.627   8.955
   47   2H5*    A   5          2H5*        A   5  -3.212  -4.192  10.001
   48    H4*    A   5           H4*        A   5  -0.927  -4.794   9.248
   49    H3*    A   5           H3*        A   5  -1.778  -2.257   9.338
   50    H1*    A   5           H1*        A   5  -0.097  -3.488   6.231
   51    H8     A   5           H8         A   5  -4.019  -3.686   5.499
   52   1H6     A   5          H61         A   5  -2.472  -4.395  -0.423
   53   2H6     A   5          H62         A   5  -3.806  -4.279   0.718
   54    H2     A   5           H2         A   5   1.367  -4.090   2.030
   55   1H2*    A   5          1H2*        A   5  -2.809  -2.470   7.138
   56   2H2*    A   5          2H2*        A   5  -1.382  -1.438   6.806
   57   1H5*    A   6          1H5*        A   6   2.903  -2.601   7.359
   58   2H5*    A   6          2H5*        A   6   3.593  -1.210   8.214
   59    H4*    A   6           H4*        A   6   4.712  -1.556   6.077
   60    H3*    A   6           H3*        A   6   3.908   0.897   6.922
   61    H1*    A   6           H1*        A   6   3.507  -0.223   3.351
   62    H8     A   6           H8         A   6   0.041  -0.496   5.130
   63   1H6     A   6          H61         A   6  -2.469  -1.369  -0.457
   64   2H6     A   6          H62         A   6  -2.780  -1.257   1.270
   65    H2     A   6           H2         A   6   2.071  -0.943  -0.923
   66   1H2*    A   6          1H2*        A   6   1.826   0.664   5.732
   67   2H2*    A   6          2H2*        A   6   2.744   1.768   4.644
   68   1H5*    C   7          1H5*        C   7   6.275   0.839   2.662
   69   2H5*    C   7          2H5*        C   7   7.373   2.226   2.766
   70    H4*    C   7           H4*        C   7   6.703   1.773   0.456
   71    H3*    C   7           H3*        C   7   6.808   4.285   1.430
   72    H1*    C   7           H1*        C   7   3.991   3.177  -0.679
   73   1H4     C   7          H41         C   7  -1.856   2.138   2.575
   74   2H4     C   7          H42         C   7  -2.078   1.772   0.863
   75    H5     C   7           H5         C   7   0.417   2.825   3.444
   76    H6     C   7           H6         C   7   2.720   3.253   2.896
   77   1H2*    C   7          1H2*        C   7   4.483   4.143   2.157
   78   2H2*    C   7          2H2*        C   7   4.393   5.182   0.674
   79   1H5*    A   8          1H5*        A   8   6.937   3.561  -3.272
   80   2H5*    A   8          2H5*        A   8   7.865   4.884  -4.004
   81    H4*    A   8           H4*        A   8   6.295   3.759  -5.591
   82    H3*    A   8           H3*        A   8   6.716   6.378  -5.785
   83    H1*    A   8           H1*        A   8   3.153   5.281  -5.443
   84    H8     A   8           H8         A   8   3.919   5.539  -1.412
   85   1H6     A   8          H61         A   8  -2.074   4.627  -0.770
   86   2H6     A   8          H62         A   8  -0.581   5.113   0.022
   87    H2     A   8           H2         A   8  -1.164   4.639  -5.257
   88   1H2*    A   8          1H2*        A   8   5.183   6.770  -3.798
   89   2H2*    A   8          2H2*        A   8   4.272   7.360  -5.267
   90   1H5*  PYP   9          1H5*      PYP   9   4.458   9.438  -8.968
   91   2H5*  PYP   9          2H5*      PYP   9   3.988   9.818  -7.302
   92    H4*  PYP   9           H4*      PYP   9   2.870   7.535  -8.991
   93    H1*  PYP   9           H1*      PYP   9   0.258   7.936  -7.177
   94    H1   PYP   9           H1       PYP   9   2.810   9.410  -4.701
   95    H2   PYP   9           H2       PYP   9   2.445   9.546  -2.273
   96    H3   PYP   9           H3       PYP   9   1.019   9.264  -0.316
   97    H4   PYP   9           H4       PYP   9  -1.178   8.588   0.701
   98    H5   PYP   9           H5       PYP   9  -3.462   7.733   0.438
   99    H6   PYP   9           H6       PYP   9  -5.327   6.888  -1.004
  100    H7   PYP   9           H7       PYP   9  -4.963   6.730  -3.517
  101    H8   PYP   9           H8       PYP   9  -3.566   7.001  -5.469
  102    H9   PYP   9           H9       PYP   9  -1.462   7.646  -6.504
  103   2H2*  PYP   9          2H2*      PYP   9   0.179  10.323  -7.313
  104   1H2*  PYP   9          1H2*      PYP   9   1.929  10.434  -6.906
  105    H3*  PYP   9           H3*      PYP   9   2.161   9.971  -9.470
  106    H3T  PYP   9           H3T      PYP   9   1.049   7.972 -10.014
  107   1H5*    G  14          1H5*        G  14  11.344  14.055  -1.798
  108   2H5*    G  14          2H5*        G  14  11.145  14.589  -0.117
  109    H4*    G  14           H4*        G  14   9.098  13.255   0.083
  110    H3*    G  14           H3*        G  14   9.950  11.801  -2.154
  111    H1*    G  14           H1*        G  14   6.927  13.729  -1.763
  112    H8     G  14           H8         G  14   8.755  15.825  -4.497
  113    H1     G  14           H1         G  14   2.795  17.649  -3.094
  114   1H2     G  14          H21         G  14   2.915  15.100  -0.619
  115   2H2     G  14          H22         G  14   1.959  16.410  -1.298
  116   1H2*    G  14          1H2*        G  14   9.349  13.704  -3.570
  117   2H2*    G  14          2H2*        G  14   7.920  12.604  -3.750
  118    H5T    G  14           H5T        G  14  10.990  11.991  -0.053
  119   1H5*    T  15          1H5*        T  15   5.627  11.031   2.148
  120   2H5*    T  15          2H5*        T  15   5.650  10.344   0.519
  121    H4*    T  15           H4*        T  15   5.463  13.300   1.224
  122    H3*    T  15           H3*        T  15   3.420  11.737   1.461
  123   1H2*    T  15          1H2*        T  15   3.821  10.589  -0.714
  124   2H2*    T  15          2H2*        T  15   2.551  11.668  -1.359
  125    H1*    T  15           H1*        T  15   4.122  13.579  -1.855
  126    H3     T  15           H3         T  15   4.952  12.443  -6.113
  127   1H5M    T  15          H51         T  15   6.368   8.159  -3.417
  128   2H5M    T  15          H52         T  15   7.254   8.590  -4.895
  129   3H5M    T  15          H53         T  15   7.868   9.107  -3.310
  130    H6     T  15           H6         T  15   5.909  10.328  -1.912
  131   1H5*    G  16          1H5*        G  16   0.171  15.471   3.381
  132   2H5*    G  16          2H5*        G  16  -0.758  14.401   4.438
  133    H4*    G  16           H4*        G  16  -2.182  15.778   2.937
  134    H3*    G  16           H3*        G  16  -2.626  13.145   3.480
  135    H1*    G  16           H1*        G  16  -2.969  14.534   0.005
  136    H8     G  16           H8         G  16  -1.200  11.496  -0.682
  137    H1     G  16           H1         G  16   1.455  16.155  -4.141
  138   1H2     G  16          H21         G  16  -0.268  18.370  -1.957
  139   2H2     G  16          H22         G  16   0.820  18.250  -3.336
  140   1H2*    G  16          1H2*        G  16  -1.438  12.461   1.536
  141   2H2*    G  16          2H2*        G  16  -3.144  12.263   0.992
  142   1H5*    C  17          1H5*        C  17  -7.699  14.133   0.451
  143   2H5*    C  17          2H5*        C  17  -7.377  13.214   1.932
  144    H4*    C  17           H4*        C  17  -8.533  11.873   0.297
  145    H3*    C  17           H3*        C  17  -6.477  11.076   1.664
  146    H1*    C  17           H1*        C  17  -6.691  10.397  -2.430
  147   1H4     C  17          H41         C  17  -1.823  14.871  -3.654
  148   2H4     C  17          H42         C  17  -1.867  13.859  -5.099
  149    H5     C  17           H5         C  17  -3.589  14.740  -1.850
  150    H6     C  17           H6         C  17  -5.291  13.457  -0.923
  151   1H2*    C  17          1H2*        C  17  -4.851  11.251  -0.113
  152   2H2*    C  17          2H2*        C  17  -5.250   9.601  -0.690
  153   1H5*  3DR  18          1H5*      3DR  18 -10.230   8.299   1.696
  154   2H5*  3DR  18          2H5*      3DR  18 -10.343   6.538   1.533
  155   1H4*  3DR  18          1H4*      3DR  18 -11.861   7.621  -0.037
  156    H3*  3DR  18           H3*      3DR  18 -10.235   5.590  -0.769
  157   1H2*  3DR  18          1H2*      3DR  18  -8.502   7.176  -1.333
  158   2H2*  3DR  18          2H2*      3DR  18  -9.125   6.718  -3.000
  159   1H1*  3DR  18          1H1*      3DR  18 -10.557   8.577  -3.015
  160   2H1*  3DR  18          2H1*      3DR  18  -9.032   9.248  -2.384
  161   1H5*    T  19          1H5*        T  19 -10.222   6.206  -4.865
  162   2H5*    T  19          2H5*        T  19 -11.300   5.012  -5.603
  163    H4*    T  19           H4*        T  19  -9.183   5.137  -6.790
  164    H3*    T  19           H3*        T  19 -10.322   2.751  -6.121
  165   1H2*    T  19          1H2*        T  19  -8.888   2.552  -4.185
  166   2H2*    T  19          2H2*        T  19  -8.064   1.472  -5.390
  167    H1*    T  19           H1*        T  19  -6.666   3.353  -6.080
  168    H3     T  19           H3         T  19  -3.194   4.309  -3.334
  169   1H5M    T  19          H51         T  19  -6.634   1.758  -0.373
  170   2H5M    T  19          H52         T  19  -5.514   2.912   0.399
  171   3H5M    T  19          H53         T  19  -7.163   3.428  -0.047
  172    H6     T  19           H6         T  19  -7.686   2.815  -2.525
  173   1H5*    G  20          1H5*        G  20  -6.180   2.757  -8.939
  174   2H5*    G  20          2H5*        G  20  -6.413   1.360 -10.007
  175    H4*    G  20           H4*        G  20  -4.073   1.579  -9.455
  176    H3*    G  20           H3*        G  20  -5.609  -0.783  -8.852
  177    H1*    G  20           H1*        G  20  -2.584   0.513  -7.074
  178    H8     G  20           H8         G  20  -5.815   0.089  -4.615
  179    H1     G  20           H1         G  20  -0.420   1.692  -1.676
  180   1H2     G  20          H21         G  20   1.133   1.829  -4.872
  181   2H2     G  20          H22         G  20   1.310   2.053  -3.131
  182   1H2*    G  20          1H2*        G  20  -5.296  -0.711  -6.726
  183   2H2*    G  20          2H2*        G  20  -3.767  -1.624  -7.153
  184   1H5*    T  21          1H5*        T  21  -0.923  -0.502  -9.521
  185   2H5*    T  21          2H5*        T  21  -0.430  -1.869 -10.535
  186    H4*    T  21           H4*        T  21   1.406  -1.052  -9.191
  187    H3*    T  21           H3*        T  21   0.831  -3.711  -9.427
  188   1H2*    T  21          1H2*        T  21  -0.194  -3.741  -7.292
  189   2H2*    T  21          2H2*        T  21   1.427  -4.275  -6.748
  190    H1*    T  21           H1*        T  21   1.863  -1.847  -5.900
  191    H3     T  21           H3         T  21  -0.272  -1.382  -2.093
  192   1H5M    T  21          H51         T  21  -4.238  -3.079  -3.713
  193   2H5M    T  21          H52         T  21  -4.223  -2.406  -5.346
  194   3H5M    T  21          H53         T  21  -3.664  -4.071  -5.068
  195    H6     T  21           H6         T  21  -1.684  -2.909  -6.414
  196   1H5*    T  22          1H5*        T  22   4.346  -2.277  -6.659
  197   2H5*    T  22          2H5*        T  22   5.761  -3.278  -7.030
  198    H4*    T  22           H4*        T  22   5.782  -2.660  -4.702
  199    H3*    T  22           H3*        T  22   6.033  -5.308  -5.556
  200   1H2*    T  22          1H2*        T  22   3.867  -5.813  -4.611
  201   2H2*    T  22          2H2*        T  22   4.943  -6.186  -3.186
  202    H1*    T  22           H1*        T  22   4.264  -3.857  -2.228
  203    H3     T  22           H3         T  22   0.327  -3.946  -0.368
  204   1H5M    T  22          H51         T  22  -0.627  -5.047  -5.309
  205   2H5M    T  22          H52         T  22  -0.366  -6.709  -4.743
  206   3H5M    T  22          H53         T  22  -1.712  -5.731  -4.043
  207    H6     T  22           H6         T  22   1.763  -5.445  -4.699
  208   1H5*    T  23          1H5*        T  23   6.596  -4.757  -0.965
  209   2H5*    T  23          2H5*        T  23   7.821  -5.889  -0.366
  210    H4*    T  23           H4*        T  23   5.903  -5.916   1.065
  211    H3*    T  23           H3*        T  23   6.818  -8.378  -0.180
  212   1H2*    T  23          1H2*        T  23   4.571  -8.594  -0.932
  213   2H2*    T  23          2H2*        T  23   4.261  -9.288   0.700
  214    H1*    T  23           H1*        T  23   3.207  -6.831   1.259
  215    H3     T  23           H3         T  23  -0.885  -7.535  -0.008
  216   1H5M    T  23          H51         T  23   1.780  -7.424  -4.509
  217   2H5M    T  23          H52         T  23   2.030  -9.121  -4.145
  218   3H5M    T  23          H53         T  23   0.376  -8.501  -4.442
  219    H6     T  23           H6         T  23   3.255  -7.814  -2.393
  220   1H5*    G  24          1H5*        G  24   4.617  -7.900   3.996
  221   2H5*    G  24          2H5*        G  24   5.330  -9.049   5.140
  222    H4*    G  24           H4*        G  24   2.976  -8.597   5.640
  223    H3*    G  24           H3*        G  24   3.973 -11.261   5.299
  224    H1*    G  24           H1*        G  24   0.596  -9.765   4.882
  225    H8     G  24           H8         G  24   1.761 -10.443   1.220
  226    H1     G  24           H1         G  24  -4.553 -10.328   2.025
  227   1H2     G  24          H21         G  24  -3.864 -10.068   5.511
  228   2H2     G  24          H22         G  24  -5.109 -10.041   4.259
  229   1H2*    G  24          1H2*        G  24   2.545 -11.694   3.580
  230   2H2*    G  24          2H2*        G  24   1.419 -12.098   4.931
  231   1H5*    T  25          1H5*        T  25   0.045 -10.505   8.335
  232   2H5*    T  25          2H5*        T  25   0.329 -11.651   9.657
  233    H4*    T  25           H4*        T  25  -2.064 -11.287   9.197
  234    H3*    T  25           H3*        T  25  -1.070 -13.755   9.705
  235   1H2*    T  25          1H2*        T  25  -0.686 -14.254   7.560
  236   2H2*    T  25          2H2*        T  25  -2.243 -15.144   7.711
  237    H1*    T  25           H1*        T  25  -3.562 -13.188   7.004
  238    H3     T  25           H3         T  25  -4.455 -13.304   2.760
  239   1H5M    T  25          H51         T  25  -0.005 -13.800   1.782
  240   2H5M    T  25          H52         T  25   0.540 -12.697   3.119
  241   3H5M    T  25          H53         T  25   0.557 -14.465   3.412
  242    H6     T  25           H6         T  25  -0.372 -13.491   5.252
  243   1H5*    G  26          1H5*        G  26  -6.006 -13.639   8.321
  244   2H5*    G  26          2H5*        G  26  -6.556 -14.706   9.624
  245    H4*    G  26           H4*        G  26  -7.964 -15.041   7.708
  246    H3*    G  26           H3*        G  26  -6.855 -17.159   9.031
  247    H1*    G  26           H1*        G  26  -7.170 -17.083   5.372
  248    H8     G  26           H8         G  26  -3.346 -16.950   6.039
  249    H1     G  26           H1         G  26  -4.918 -16.138  -0.086
  250   1H2     G  26          H21         G  26  -8.298 -16.021   1.015
  251   2H2     G  26          H22         G  26  -7.197 -15.936  -0.352
  252    H3T    G  26           H3T        G  26  -8.980 -16.987   7.964
  253   1H2*    G  26          1H2*        G  26  -4.969 -17.134   7.526
  254   2H2*    G  26          2H2*        G  26  -5.926 -18.553   6.957
  Start of MODEL    3
    1   1H5*    C   1          1H5*        C   1  -8.147 -12.732 -10.588
    2   2H5*    C   1          2H5*        C   1  -8.918 -11.192 -10.169
    3    H4*    C   1           H4*        C   1  -9.693 -12.986  -8.693
    4    H3*    C   1           H3*        C   1  -8.926 -10.511  -7.802
    5    H1*    C   1           H1*        C   1  -8.260 -14.096  -6.118
    6   1H4     C   1          H41         C   1  -1.902 -14.516  -4.417
    7   2H4     C   1          H42         C   1  -2.852 -14.718  -2.950
    8    H5     C   1           H5         C   1  -3.077 -14.068  -6.698
    9    H6     C   1           H6         C   1  -4.978 -13.806  -7.807
   10   1H2*    C   1          1H2*        C   1  -6.800 -11.442  -7.269
   11   2H2*    C   1          2H2*        C   1  -7.213 -11.668  -5.636
   12    H5T    C   1           H5T        C   1  -6.997 -10.650  -9.041
   13   1H5*    A   2          1H5*        A   2 -12.151 -12.776  -4.271
   14   2H5*    A   2          2H5*        A   2 -13.179 -11.344  -4.467
   15    H4*    A   2           H4*        A   2 -13.328 -12.279  -2.184
   16    H3*    A   2           H3*        A   2 -13.273  -9.650  -2.602
   17    H1*    A   2           H1*        A   2 -10.752 -11.186  -0.081
   18    H8     A   2           H8         A   2  -9.026 -10.628  -3.707
   19   1H6     A   2          H61         A   2  -3.792 -12.477  -1.062
   20   2H6     A   2          H62         A   2  -4.546 -11.914  -2.551
   21    H2     A   2           H2         A   2  -7.095 -12.650   2.079
   22   1H2*    A   2          1H2*        A   2 -10.923  -9.691  -2.861
   23   2H2*    A   2          2H2*        A   2 -11.079  -8.836  -1.322
   24   1H5*    C   3          1H5*        C   3 -12.293 -11.068   2.100
   25   2H5*    C   3          2H5*        C   3 -13.268  -9.901   3.009
   26    H4*    C   3           H4*        C   3 -11.293 -10.523   4.285
   27    H3*    C   3           H3*        C   3 -12.086  -7.936   3.967
   28    H1*    C   3           H1*        C   3  -8.476  -9.421   3.863
   29   1H4     C   3          H41         C   3  -5.835  -8.407  -2.388
   30   2H4     C   3          H42         C   3  -4.628  -9.137  -1.331
   31    H5     C   3           H5         C   3  -8.114  -7.832  -1.522
   32    H6     C   3           H6         C   3  -9.569  -7.832   0.155
   33   1H2*    C   3          1H2*        C   3 -10.571  -7.806   2.135
   34   2H2*    C   3          2H2*        C   3  -9.979  -6.698   3.252
   35   1H5*    A   4          1H5*        A   4  -7.988  -8.389   6.876
   36   2H5*    A   4          2H5*        A   4  -8.292  -7.092   8.045
   37    H4*    A   4           H4*        A   4  -5.935  -7.236   7.582
   38    H3*    A   4           H3*        A   4  -7.310  -4.840   7.423
   39    H1*    A   4           H1*        A   4  -4.379  -5.870   5.446
   40    H8     A   4           H8         A   4  -7.137  -5.657   2.585
   41   1H6     A   4          H61         A   4  -2.531  -7.427  -1.195
   42   2H6     A   4          H62         A   4  -4.188  -6.842  -1.149
   43    H2     A   4           H2         A   4  -0.992  -7.434   3.077
   44   1H2*    A   4          1H2*        A   4  -7.187  -4.872   5.002
   45   2H2*    A   4          2H2*        A   4  -5.757  -3.834   5.467
   46   1H5*    A   5          1H5*        A   5  -2.667  -4.734   9.469
   47   2H5*    A   5          2H5*        A   5  -2.832  -3.240  10.412
   48    H4*    A   5           H4*        A   5  -0.479  -3.652   9.748
   49    H3*    A   5           H3*        A   5  -1.555  -1.206   9.679
   50    H1*    A   5           H1*        A   5   0.268  -2.428   6.627
   51    H8     A   5           H8         A   5  -3.629  -2.960   5.943
   52   1H6     A   5          H61         A   5  -2.035  -4.340   0.147
   53   2H6     A   5          H62         A   5  -3.373  -4.193   1.275
   54    H2     A   5           H2         A   5   1.779  -3.600   2.543
   55   1H2*    A   5          1H2*        A   5  -2.535  -1.637   7.488
   56   2H2*    A   5          2H2*        A   5  -1.214  -0.494   7.112
   57   1H5*    A   6          1H5*        A   6   3.133  -1.361   7.935
   58   2H5*    A   6          2H5*        A   6   3.800   0.156   8.567
   59    H4*    A   6           H4*        A   6   4.896  -0.528   6.480
   60    H3*    A   6           H3*        A   6   4.185   2.039   6.953
   61    H1*    A   6           H1*        A   6   3.613   0.421   3.635
   62    H8     A   6           H8         A   6   0.145   0.534   5.441
   63   1H6     A   6          H61         A   6  -2.314  -1.312   0.057
   64   2H6     A   6          H62         A   6  -2.669  -0.863   1.720
   65    H2     A   6           H2         A   6   2.228  -1.092  -0.387
   66   1H2*    A   6          1H2*        A   6   2.023   1.662   5.920
   67   2H2*    A   6          2H2*        A   6   2.894   2.585   4.638
   68   1H5*    C   7          1H5*        C   7   6.676   1.326   2.702
   69   2H5*    C   7          2H5*        C   7   7.741   2.741   2.632
   70    H4*    C   7           H4*        C   7   7.126   1.928   0.393
   71    H3*    C   7           H3*        C   7   7.196   4.559   0.989
   72    H1*    C   7           H1*        C   7   4.384   3.125  -0.958
   73   1H4     C   7          H41         C   7  -1.435   2.639   2.468
   74   2H4     C   7          H42         C   7  -1.680   2.014   0.837
   75    H5     C   7           H5         C   7   0.828   3.495   3.174
   76    H6     C   7           H6         C   7   3.124   3.811   2.562
   77   1H2*    C   7          1H2*        C   7   4.878   4.532   1.685
   78   2H2*    C   7          2H2*        C   7   4.812   5.312   0.046
   79   1H5*    A   8          1H5*        A   8   6.700   3.326  -3.683
   80   2H5*    A   8          2H5*        A   8   7.511   4.584  -4.633
   81    H4*    A   8           H4*        A   8   5.702   3.461  -5.888
   82    H3*    A   8           H3*        A   8   6.106   6.097  -6.084
   83    H1*    A   8           H1*        A   8   2.692   4.759  -5.573
   84    H8     A   8           H8         A   8   3.461   5.325  -1.589
   85   1H6     A   8          H61         A   8  -2.484   4.180  -0.831
   86   2H6     A   8          H62         A   8  -1.056   4.881  -0.090
   87    H2     A   8           H2         A   8  -1.625   4.067  -5.327
   88   1H2*    A   8          1H2*        A   8   4.650   6.498  -4.062
   89   2H2*    A   8          2H2*        A   8   3.646   6.987  -5.515
   90   1H5*  PYP   9          1H5*      PYP   9   3.626   9.219  -8.940
   91   2H5*  PYP   9          2H5*      PYP   9   3.270   9.522  -7.233
   92    H4*  PYP   9           H4*      PYP   9   2.062   7.348  -8.961
   93    H1*  PYP   9           H1*      PYP   9  -0.472   7.539  -7.079
   94    H1   PYP   9           H1       PYP   9   2.065   8.766  -4.494
   95    H2   PYP   9           H2       PYP   9   1.685   8.692  -2.057
   96    H3   PYP   9           H3       PYP   9   0.228   8.263  -0.139
   97    H4   PYP   9           H4       PYP   9  -2.001   7.560   0.799
   98    H5   PYP   9           H5       PYP   9  -4.323   6.798   0.435
   99    H6   PYP   9           H6       PYP   9  -6.204   6.154  -1.133
  100    H7   PYP   9           H7       PYP   9  -5.769   6.215  -3.621
  101    H8   PYP   9           H8       PYP   9  -4.372   6.627  -5.499
  102    H9   PYP   9           H9       PYP   9  -2.253   7.302  -6.461
  103   2H2*  PYP   9          2H2*      PYP   9  -0.628   9.953  -7.003
  104   1H2*  PYP   9          1H2*      PYP   9   1.127  10.068  -6.626
  105    H3*  PYP   9           H3*      PYP   9   1.308   9.816  -9.227
  106    H3T  PYP   9           H3T      PYP   9   0.212   7.878  -9.930
  107   1H5*    G  14          1H5*        G  14   8.350  12.448   2.620
  108   2H5*    G  14          2H5*        G  14   8.524  10.691   2.800
  109    H4*    G  14           H4*        G  14   6.256  10.364   1.922
  110    H3*    G  14           H3*        G  14   6.406  12.954   0.863
  111    H1*    G  14           H1*        G  14   4.035  11.641   3.257
  112    H8     G  14           H8         G  14   5.996  14.174   5.488
  113    H1     G  14           H1         G  14   0.778  11.597   8.120
  114   1H2     G  14          H21         G  14   0.545   9.732   5.105
  115   2H2     G  14          H22         G  14  -0.140   9.977   6.707
  116   1H2*    G  14          1H2*        G  14   6.096  13.848   3.118
  117   2H2*    G  14          2H2*        G  14   4.430  13.953   2.415
  118    H5T    G  14           H5T        G  14   7.741  11.055   0.352
  119   1H5*    T  15          1H5*        T  15   2.505   8.251   0.032
  120   2H5*    T  15          2H5*        T  15   2.227   9.971  -0.259
  121    H4*    T  15           H4*        T  15   2.799   8.673   2.436
  122    H3*    T  15           H3*        T  15   0.478   8.451   1.350
  123   1H2*    T  15          1H2*        T  15   0.419  10.845   0.611
  124   2H2*    T  15          2H2*        T  15  -0.644  11.096   2.023
  125    H1*    T  15           H1*        T  15   1.273  11.444   3.652
  126    H3     T  15           H3         T  15   1.550  15.904   3.310
  127   1H5M    T  15          H51         T  15   2.013  14.302  -1.670
  128   2H5M    T  15          H52         T  15   2.905  15.740  -1.130
  129   3H5M    T  15          H53         T  15   3.705  14.155  -1.147
  130    H6     T  15           H6         T  15   2.214  12.337   0.167
  131   1H5*    G  16          1H5*        G  16  -0.423  11.000   4.422
  132   2H5*    G  16          2H5*        G  16  -1.591  10.320   5.568
  133    H4*    G  16           H4*        G  16  -2.212  12.597   4.841
  134    H3*    G  16           H3*        G  16  -4.034  10.656   5.164
  135    H1*    G  16           H1*        G  16  -4.134  12.737   2.113
  136    H8     G  16           H8         G  16  -4.133   9.502   0.567
  137    H1     G  16           H1         G  16  -0.721  13.460  -3.093
  138   1H2     G  16          H21         G  16  -0.686  15.608  -0.265
  139   2H2     G  16          H22         G  16  -0.155  15.390  -1.928
  140   1H2*    G  16          1H2*        G  16  -3.553   9.873   2.851
  141   2H2*    G  16          2H2*        G  16  -5.196  10.556   2.759
  142   1H5*    C  17          1H5*        C  17  -8.955  12.764   4.088
  143   2H5*    C  17          2H5*        C  17  -8.739  11.197   4.881
  144    H4*    C  17           H4*        C  17 -10.226  10.973   3.006
  145    H3*    C  17           H3*        C  17  -7.961   9.471   3.351
  146    H1*    C  17           H1*        C  17  -9.583  10.812  -0.224
  147   1H4     C  17          H41         C  17  -3.796  13.886  -1.781
  148   2H4     C  17          H42         C  17  -4.558  13.554  -3.340
  149    H5     C  17           H5         C  17  -4.969  13.516   0.403
  150    H6     C  17           H6         C  17  -6.794  12.458   1.486
  151   1H2*    C  17          1H2*        C  17  -7.010  10.079   1.288
  152   2H2*    C  17          2H2*        C  17  -8.076   8.973   0.356
  153   1H5*  3DR  18          1H5*      3DR  18 -11.976   8.330   0.783
  154   2H5*  3DR  18          2H5*      3DR  18 -12.209   6.574   0.839
  155   1H4*  3DR  18          1H4*      3DR  18 -13.038   7.488  -1.270
  156    H3*  3DR  18           H3*      3DR  18 -11.434   5.263  -1.140
  157   1H2*  3DR  18          1H2*      3DR  18  -9.462   6.615  -1.659
  158   2H2*  3DR  18          2H2*      3DR  18  -9.925   5.901  -3.292
  159   1H1*  3DR  18          1H1*      3DR  18 -11.204   7.817  -3.809
  160   2H1*  3DR  18          2H1*      3DR  18  -9.692   8.500  -3.145
  161   1H5*    T  19          1H5*        T  19 -10.608   5.534  -5.367
  162   2H5*    T  19          2H5*        T  19 -11.538   4.258  -6.163
  163    H4*    T  19           H4*        T  19  -9.280   4.390  -7.044
  164    H3*    T  19           H3*        T  19 -10.422   1.988  -6.371
  165   1H2*    T  19          1H2*        T  19  -9.135   1.906  -4.314
  166   2H2*    T  19          2H2*        T  19  -8.159   0.849  -5.424
  167    H1*    T  19           H1*        T  19  -6.859   2.806  -6.077
  168    H3     T  19           H3         T  19  -3.519   3.793  -3.242
  169   1H5M    T  19          H51         T  19  -7.040   1.220  -0.368
  170   2H5M    T  19          H52         T  19  -5.943   2.374   0.436
  171   3H5M    T  19          H53         T  19  -7.573   2.892  -0.065
  172    H6     T  19           H6         T  19  -8.014   2.251  -2.564
  173   1H5*    G  20          1H5*        G  20  -5.975   2.043  -8.974
  174   2H5*    G  20          2H5*        G  20  -6.174   0.553  -9.911
  175    H4*    G  20           H4*        G  20  -3.860   0.821  -9.341
  176    H3*    G  20           H3*        G  20  -5.406  -1.466  -8.478
  177    H1*    G  20           H1*        G  20  -2.362   0.032  -6.932
  178    H8     G  20           H8         G  20  -5.519  -0.163  -4.348
  179    H1     G  20           H1         G  20  -0.012   1.576  -1.709
  180   1H2     G  20          H21         G  20   1.451   1.418  -4.947
  181   2H2     G  20          H22         G  20   1.686   1.750  -3.230
  182   1H2*    G  20          1H2*        G  20  -5.043  -1.187  -6.388
  183   2H2*    G  20          2H2*        G  20  -3.520  -2.130  -6.739
  184   1H5*    T  21          1H5*        T  21  -0.753  -1.001  -8.993
  185   2H5*    T  21          2H5*        T  21  -0.203  -2.375  -9.966
  186    H4*    T  21           H4*        T  21   1.607  -1.467  -8.669
  187    H3*    T  21           H3*        T  21   1.095  -4.145  -8.787
  188   1H2*    T  21          1H2*        T  21   0.079  -4.098  -6.648
  189   2H2*    T  21          2H2*        T  21   1.713  -4.586  -6.092
  190    H1*    T  21           H1*        T  21   2.113  -2.112  -5.349
  191    H3     T  21           H3         T  21  -0.038  -1.465  -1.566
  192   1H5M    T  21          H51         T  21  -3.397  -4.344  -4.381
  193   2H5M    T  21          H52         T  21  -3.993  -3.252  -3.115
  194   3H5M    T  21          H53         T  21  -3.945  -2.704  -4.796
  195    H6     T  21           H6         T  21  -1.414  -3.248  -5.797
  196   1H5*    T  22          1H5*        T  22   4.669  -2.580  -6.089
  197   2H5*    T  22          2H5*        T  22   6.053  -3.609  -6.499
  198    H4*    T  22           H4*        T  22   6.201  -2.953  -4.202
  199    H3*    T  22           H3*        T  22   6.405  -5.591  -4.995
  200   1H2*    T  22          1H2*        T  22   4.201  -6.044  -4.095
  201   2H2*    T  22          2H2*        T  22   5.258  -6.499  -2.683
  202    H1*    T  22           H1*        T  22   4.659  -4.222  -1.624
  203    H3     T  22           H3         T  22   0.708  -3.970   0.142
  204   1H5M    T  22          H51         T  22  -0.236  -5.286  -4.770
  205   2H5M    T  22          H52         T  22  -0.090  -6.914  -4.071
  206   3H5M    T  22          H53         T  22  -1.379  -5.806  -3.477
  207    H6     T  22           H6         T  22   2.114  -5.700  -4.114
  208   1H5*    T  23          1H5*        T  23   6.936  -5.037  -0.318
  209   2H5*    T  23          2H5*        T  23   8.176  -6.190   0.207
  210    H4*    T  23           H4*        T  23   6.330  -6.290   1.714
  211    H3*    T  23           H3*        T  23   7.260  -8.633   0.373
  212   1H2*    T  23          1H2*        T  23   5.063  -8.733  -0.585
  213   2H2*    T  23          2H2*        T  23   4.684  -9.696   0.892
  214    H1*    T  23           H1*        T  23   3.537  -7.409   1.813
  215    H3     T  23           H3         T  23  -0.516  -7.541   0.455
  216   1H5M    T  23          H51         T  23   2.148  -7.693  -4.041
  217   2H5M    T  23          H52         T  23   2.299  -9.399  -3.635
  218   3H5M    T  23          H53         T  23   0.689  -8.701  -3.949
  219    H6     T  23           H6         T  23   3.602  -8.168  -1.905
  220   1H5*    G  24          1H5*        G  24   4.665  -8.884   4.461
  221   2H5*    G  24          2H5*        G  24   5.235 -10.291   5.375
  222    H4*    G  24           H4*        G  24   2.826  -9.989   5.592
  223    H3*    G  24           H3*        G  24   3.920 -12.487   4.565
  224    H1*    G  24           H1*        G  24   0.636 -10.727   4.415
  225    H8     G  24           H8         G  24   1.870 -10.754   0.697
  226    H1     G  24           H1         G  24  -4.402 -10.063   1.536
  227   1H2     G  24          H21         G  24  -3.754 -10.516   5.010
  228   2H2     G  24          H22         G  24  -4.962 -10.184   3.766
  229   1H2*    G  24          1H2*        G  24   2.542 -12.447   2.800
  230   2H2*    G  24          2H2*        G  24   1.310 -13.073   3.964
  231   1H5*    T  25          1H5*        T  25   0.071 -12.538   7.771
  232   2H5*    T  25          2H5*        T  25   0.217 -14.073   8.645
  233    H4*    T  25           H4*        T  25  -2.123 -13.352   8.315
  234    H3*    T  25           H3*        T  25  -1.357 -15.945   7.998
  235   1H2*    T  25          1H2*        T  25  -1.005 -15.778   5.795
  236   2H2*    T  25          2H2*        T  25  -2.651 -16.492   5.692
  237    H1*    T  25           H1*        T  25  -3.730 -14.283   5.689
  238    H3     T  25           H3         T  25  -4.636 -13.113   1.617
  239   1H5M    T  25          H51         T  25   0.438 -13.176   2.038
  240   2H5M    T  25          H52         T  25   0.193 -14.917   1.698
  241   3H5M    T  25          H53         T  25  -0.241 -13.656   0.422
  242    H6     T  25           H6         T  25  -0.583 -14.361   3.840
  243   1H5*    G  26          1H5*        G  26  -6.270 -14.947   6.797
  244   2H5*    G  26          2H5*        G  26  -6.908 -16.341   7.682
  245    H4*    G  26           H4*        G  26  -8.321 -15.938   5.794
  246    H3*    G  26           H3*        G  26  -7.333 -18.441   6.310
  247    H1*    G  26           H1*        G  26  -7.739 -17.121   2.908
  248    H8     G  26           H8         G  26  -3.899 -17.421   3.398
  249    H1     G  26           H1         G  26  -5.632 -14.800  -2.150
  250   1H2     G  26          H21         G  26  -8.954 -14.815  -0.886
  251   2H2     G  26          H22         G  26  -7.900 -14.427  -2.235
  252    H3T    G  26           H3T        G  26  -8.929 -17.691   4.062
  253   1H2*    G  26          1H2*        G  26  -5.495 -18.049   4.805
  254   2H2*    G  26          2H2*        G  26  -6.584 -19.123   3.847
  Start of MODEL    4
    1   1H5*    C   1          1H5*        C   1  -8.434 -14.788  -9.598
    2   2H5*    C   1          2H5*        C   1  -9.089 -13.142  -9.503
    3    H4*    C   1           H4*        C   1  -9.979 -14.538  -7.702
    4    H3*    C   1           H3*        C   1  -9.050 -12.003  -7.329
    5    H1*    C   1           H1*        C   1  -8.564 -15.186  -4.931
    6   1H4     C   1          H41         C   1  -2.198 -15.757  -3.313
    7   2H4     C   1          H42         C   1  -3.117 -15.653  -1.815
    8    H5     C   1           H5         C   1  -3.414 -15.651  -5.614
    9    H6     C   1           H6         C   1  -5.314 -15.462  -6.715
   10   1H2*    C   1          1H2*        C   1  -6.971 -12.928  -6.628
   11   2H2*    C   1          2H2*        C   1  -7.352 -12.807  -4.980
   12    H5T    C   1           H5T        C   1  -7.124 -12.529  -8.489
   13   1H5*    A   2          1H5*        A   2 -12.314 -13.520  -3.665
   14   2H5*    A   2          2H5*        A   2 -13.374 -12.123  -3.940
   15    H4*    A   2           H4*        A   2 -13.476 -12.919  -1.600
   16    H3*    A   2           H3*        A   2 -13.492 -10.319  -2.171
   17    H1*    A   2           H1*        A   2 -10.887 -11.645   0.391
   18    H8     A   2           H8         A   2  -9.258 -11.271  -3.305
   19   1H6     A   2          H61         A   2  -3.914 -12.794  -0.677
   20   2H6     A   2          H62         A   2  -4.710 -12.323  -2.178
   21    H2     A   2           H2         A   2  -7.120 -12.856   2.545
   22   1H2*    A   2          1H2*        A   2 -11.147 -10.317  -2.467
   23   2H2*    A   2          2H2*        A   2 -11.300  -9.379  -0.976
   24   1H5*    C   3          1H5*        C   3 -12.283 -11.540   2.515
   25   2H5*    C   3          2H5*        C   3 -13.312 -10.402   3.406
   26    H4*    C   3           H4*        C   3 -11.312 -10.886   4.688
   27    H3*    C   3           H3*        C   3 -12.222  -8.351   4.303
   28    H1*    C   3           H1*        C   3  -8.544  -9.646   4.229
   29   1H4     C   3          H41         C   3  -6.050  -8.814  -2.118
   30   2H4     C   3          H42         C   3  -4.784  -9.425  -1.055
   31    H5     C   3           H5         C   3  -8.339  -8.340  -1.244
   32    H6     C   3           H6         C   3  -9.765  -8.330   0.456
   33   1H2*    C   3          1H2*        C   3 -10.726  -8.214   2.444
   34   2H2*    C   3          2H2*        C   3 -10.187  -7.036   3.511
   35   1H5*    A   4          1H5*        A   4  -7.978  -8.787   6.851
   36   2H5*    A   4          2H5*        A   4  -8.181  -7.544   8.096
   37    H4*    A   4           H4*        A   4  -5.872  -7.657   7.478
   38    H3*    A   4           H3*        A   4  -7.285  -5.262   7.437
   39    H1*    A   4           H1*        A   4  -4.407  -6.251   5.375
   40    H8     A   4           H8         A   4  -7.238  -6.008   2.607
   41   1H6     A   4          H61         A   4  -2.649  -7.364  -1.379
   42   2H6     A   4          H62         A   4  -4.340  -6.894  -1.269
   43    H2     A   4           H2         A   4  -0.994  -7.441   2.842
   44   1H2*    A   4          1H2*        A   4  -7.211  -5.222   5.018
   45   2H2*    A   4          2H2*        A   4  -5.770  -4.200   5.461
   46   1H5*    A   5          1H5*        A   5  -2.711  -5.380   9.414
   47   2H5*    A   5          2H5*        A   5  -2.740  -3.931  10.440
   48    H4*    A   5           H4*        A   5  -0.438  -4.471   9.696
   49    H3*    A   5           H3*        A   5  -1.356  -1.959   9.765
   50    H1*    A   5           H1*        A   5   0.343  -3.153   6.648
   51    H8     A   5           H8         A   5  -3.578  -3.461   5.958
   52   1H6     A   5          H61         A   5  -2.072  -4.328   0.045
   53   2H6     A   5          H62         A   5  -3.395  -4.247   1.201
   54    H2     A   5           H2         A   5   1.784  -3.925   2.458
   55   1H2*    A   5          1H2*        A   5  -2.390  -2.220   7.576
   56   2H2*    A   5          2H2*        A   5  -0.994  -1.154   7.219
   57   1H5*    A   6          1H5*        A   6   3.321  -2.252   7.817
   58   2H5*    A   6          2H5*        A   6   4.007  -0.825   8.615
   59    H4*    A   6           H4*        A   6   5.097  -1.231   6.474
   60    H3*    A   6           H3*        A   6   4.291   1.241   7.251
   61    H1*    A   6           H1*        A   6   3.843   0.014   3.741
   62    H8     A   6           H8         A   6   0.360  -0.168   5.509
   63   1H6     A   6          H61         A   6  -2.068  -1.322  -0.069
   64   2H6     A   6          H62         A   6  -2.415  -1.111   1.641
   65    H2     A   6           H2         A   6   2.482  -0.985  -0.474
   66   1H2*    A   6          1H2*        A   6   2.182   0.948   6.113
   67   2H2*    A   6          2H2*        A   6   3.063   2.029   4.969
   68   1H5*    C   7          1H5*        C   7   6.419   0.986   2.860
   69   2H5*    C   7          2H5*        C   7   7.488   2.399   2.817
   70    H4*    C   7           H4*        C   7   6.665   1.840   0.588
   71    H3*    C   7           H3*        C   7   6.742   4.393   1.493
   72    H1*    C   7           H1*        C   7   3.931   3.085  -0.471
   73   1H4     C   7          H41         C   7  -1.913   2.202   2.815
   74   2H4     C   7          H42         C   7  -2.129   1.797   1.110
   75    H5     C   7           H5         C   7   0.359   2.955   3.661
   76    H6     C   7           H6         C   7   2.669   3.347   3.101
   77   1H2*    C   7          1H2*        C   7   4.440   4.229   2.287
   78   2H2*    C   7          2H2*        C   7   4.275   5.177   0.746
   79   1H5*    A   8          1H5*        A   8   6.870   3.421  -3.051
   80   2H5*    A   8          2H5*        A   8   7.732   4.678  -3.957
   81    H4*    A   8           H4*        A   8   6.150   3.373  -5.363
   82    H3*    A   8           H3*        A   8   6.451   6.005  -5.737
   83    H1*    A   8           H1*        A   8   3.041   4.592  -5.432
   84    H8     A   8           H8         A   8   3.516   5.207  -1.439
   85   1H6     A   8          H61         A   8  -2.562   4.637  -1.137
   86   2H6     A   8          H62         A   8  -1.113   5.132  -0.271
   87    H2     A   8           H2         A   8  -1.369   4.393  -5.548
   88   1H2*    A   8          1H2*        A   8   4.790   6.466  -3.829
   89   2H2*    A   8          2H2*        A   8   3.916   6.842  -5.380
   90   1H5*  PYP   9          1H5*      PYP   9   3.881   8.688  -8.999
   91   2H5*  PYP   9          2H5*      PYP   9   3.436   9.189  -7.356
   92    H4*  PYP   9           H4*      PYP   9   2.425   6.714  -8.790
   93    H1*  PYP   9           H1*      PYP   9  -0.172   7.021  -7.017
   94    H1   PYP   9           H1       PYP   9   2.218   8.581  -4.503
   95    H2   PYP   9           H2       PYP   9   1.667   8.902  -2.137
   96    H3   PYP   9           H3       PYP   9   0.022   8.913  -0.295
   97    H4   PYP   9           H4       PYP   9  -2.330   8.562   0.527
   98    H5   PYP   9           H5       PYP   9  -4.668   7.948   0.074
   99    H6   PYP   9           H6       PYP   9  -6.478   7.228  -1.521
  100    H7   PYP   9           H7       PYP   9  -5.870   6.870  -3.971
  101    H8   PYP   9           H8       PYP   9  -4.296   6.856  -5.753
  102    H9   PYP   9           H9       PYP   9  -2.037   7.191  -6.607
  103   2H2*  PYP   9          2H2*      PYP   9  -0.504   9.398  -7.384
  104   1H2*  PYP   9          1H2*      PYP   9   1.221   9.715  -6.960
  105    H3*  PYP   9           H3*      PYP   9   1.582   9.073  -9.446
  106    H3T  PYP   9           H3T      PYP   9   0.013   6.829  -8.781
  107   1H5*    G  14          1H5*        G  14   7.326  14.753  -0.976
  108   2H5*    G  14          2H5*        G  14   5.927  15.727  -1.473
  109    H4*    G  14           H4*        G  14   5.037  13.815  -2.724
  110    H3*    G  14           H3*        G  14   6.613  12.137  -1.248
  111    H1*    G  14           H1*        G  14   6.833  12.636  -4.828
  112    H8     G  14           H8         G  14  10.415  13.363  -3.935
  113    H1     G  14           H1         G  14   8.736  15.669  -9.651
  114   1H2     G  14          H21         G  14   5.418  14.948  -8.583
  115   2H2     G  14          H22         G  14   6.392  15.575  -9.918
  116   1H2*    G  14          1H2*        G  14   8.611  13.039  -2.405
  117   2H2*    G  14          2H2*        G  14   8.320  11.460  -3.238
  118    H5T    G  14           H5T        G  14   4.817  13.655  -0.539
  119   1H5*    T  15          1H5*        T  15   2.827   9.430  -0.510
  120   2H5*    T  15          2H5*        T  15   2.848  10.049  -2.166
  121    H4*    T  15           H4*        T  15   3.258  11.687   0.367
  122    H3*    T  15           H3*        T  15   0.925  10.850  -0.295
  123   1H2*    T  15          1H2*        T  15   1.238  11.377  -2.723
  124   2H2*    T  15          2H2*        T  15   0.248  12.824  -2.378
  125    H1*    T  15           H1*        T  15   2.222  14.241  -1.645
  126    H3     T  15           H3         T  15   3.209  16.009  -5.648
  127   1H5M    T  15          H51         T  15   3.392  10.846  -6.565
  128   2H5M    T  15          H52         T  15   4.515  11.919  -7.427
  129   3H5M    T  15          H53         T  15   5.037  11.098  -5.941
  130    H6     T  15           H6         T  15   3.274  11.517  -3.957
  131   1H5*    G  16          1H5*        G  16  -0.689  15.059   2.516
  132   2H5*    G  16          2H5*        G  16  -1.883  14.642   3.752
  133    H4*    G  16           H4*        G  16  -2.855  16.000   1.942
  134    H3*    G  16           H3*        G  16  -4.174  13.921   3.029
  135    H1*    G  16           H1*        G  16  -4.152  14.434  -0.603
  136    H8     G  16           H8         G  16  -2.938  10.983  -0.549
  137    H1     G  16           H1         G  16  -0.445  14.074  -5.543
  138   1H2     G  16          H21         G  16  -1.537  17.037  -3.927
  139   2H2     G  16          H22         G  16  -0.722  16.360  -5.331
  140   1H2*    G  16          1H2*        G  16  -3.111  12.397   1.367
  141   2H2*    G  16          2H2*        G  16  -4.821  12.502   0.870
  142   1H5*    C  17          1H5*        C  17  -9.153  14.087   0.762
  143   2H5*    C  17          2H5*        C  17  -8.811  13.042   2.147
  144    H4*    C  17           H4*        C  17  -9.956  11.821   0.443
  145    H3*    C  17           H3*        C  17  -7.610  11.002   1.524
  146    H1*    C  17           H1*        C  17  -8.809  10.534  -2.421
  147   1H4     C  17          H41         C  17  -3.446  13.968  -4.562
  148   2H4     C  17          H42         C  17  -3.893  12.949  -5.935
  149    H5     C  17           H5         C  17  -4.845  14.179  -2.518
  150    H6     C  17           H6         C  17  -6.601  13.235  -1.246
  151   1H2*    C  17          1H2*        C  17  -6.430  10.960  -0.530
  152   2H2*    C  17          2H2*        C  17  -7.187   9.407  -1.028
  153   1H5*  3DR  18          1H5*      3DR  18 -11.769   8.351   0.492
  154   2H5*  3DR  18          2H5*      3DR  18 -11.582   6.587   0.519
  155   1H4*  3DR  18          1H4*      3DR  18 -13.139   7.270  -1.242
  156    H3*  3DR  18           H3*      3DR  18 -11.240   5.414  -1.659
  157   1H2*  3DR  18          1H2*      3DR  18  -9.649   7.165  -2.193
  158   2H2*  3DR  18          2H2*      3DR  18 -10.034   6.470  -3.850
  159   1H1*  3DR  18          1H1*      3DR  18 -11.646   8.119  -4.228
  160   2H1*  3DR  18          2H1*      3DR  18 -10.311   9.049  -3.497
  161   1H5*    T  19          1H5*        T  19 -10.815   5.850  -5.751
  162   2H5*    T  19          2H5*        T  19 -11.665   4.531  -6.563
  163    H4*    T  19           H4*        T  19  -9.454   4.876  -7.509
  164    H3*    T  19           H3*        T  19 -10.402   2.384  -6.914
  165   1H2*    T  19          1H2*        T  19  -9.124   2.353  -4.854
  166   2H2*    T  19          2H2*        T  19  -8.083   1.365  -5.957
  167    H1*    T  19           H1*        T  19  -6.892   3.399  -6.602
  168    H3     T  19           H3         T  19  -3.561   4.308  -3.711
  169   1H5M    T  19          H51         T  19  -7.156   1.802  -0.885
  170   2H5M    T  19          H52         T  19  -6.066   2.958  -0.077
  171   3H5M    T  19          H53         T  19  -7.687   3.479  -0.611
  172    H6     T  19           H6         T  19  -8.092   2.835  -3.120
  173   1H5*    G  20          1H5*        G  20  -5.825   2.760  -9.115
  174   2H5*    G  20          2H5*        G  20  -5.887   1.349 -10.186
  175    H4*    G  20           H4*        G  20  -3.664   1.565  -9.344
  176    H3*    G  20           H3*        G  20  -5.299  -0.764  -8.778
  177    H1*    G  20           H1*        G  20  -2.415   0.613  -6.893
  178    H8     G  20           H8         G  20  -5.771   0.278  -4.597
  179    H1     G  20           H1         G  20  -0.433   1.645  -1.426
  180   1H2     G  20          H21         G  20   1.240   1.669  -4.572
  181   2H2     G  20          H22         G  20   1.370   1.910  -2.827
  182   1H2*    G  20          1H2*        G  20  -5.129  -0.626  -6.662
  183   2H2*    G  20          2H2*        G  20  -3.587  -1.558  -6.935
  184   1H5*    T  21          1H5*        T  21  -0.528  -0.367  -9.098
  185   2H5*    T  21          2H5*        T  21  -0.031  -1.717 -10.133
  186    H4*    T  21           H4*        T  21   1.808  -0.944  -8.787
  187    H3*    T  21           H3*        T  21   1.199  -3.591  -9.037
  188   1H2*    T  21          1H2*        T  21   0.171  -3.611  -6.893
  189   2H2*    T  21          2H2*        T  21   1.784  -4.184  -6.362
  190    H1*    T  21           H1*        T  21   2.278  -1.769  -5.502
  191    H3     T  21           H3         T  21   0.156  -1.333  -1.675
  192   1H5M    T  21          H51         T  21  -3.798  -2.093  -4.984
  193   2H5M    T  21          H52         T  21  -3.341  -3.793  -4.719
  194   3H5M    T  21          H53         T  21  -3.879  -2.786  -3.359
  195    H6     T  21           H6         T  21  -1.296  -2.696  -6.036
  196   1H5*    T  22          1H5*        T  22   4.684  -2.235  -6.176
  197   2H5*    T  22          2H5*        T  22   6.083  -3.234  -6.605
  198    H4*    T  22           H4*        T  22   6.172  -2.716  -4.272
  199    H3*    T  22           H3*        T  22   6.364  -5.312  -5.222
  200   1H2*    T  22          1H2*        T  22   4.165  -5.808  -4.315
  201   2H2*    T  22          2H2*        T  22   5.228  -6.314  -2.925
  202    H1*    T  22           H1*        T  22   4.638  -4.061  -1.794
  203    H3     T  22           H3         T  22   0.711  -3.969   0.056
  204   1H5M    T  22          H51         T  22  -1.433  -5.489  -3.679
  205   2H5M    T  22          H52         T  22  -0.295  -4.868  -4.931
  206   3H5M    T  22          H53         T  22  -0.159  -6.551  -4.384
  207    H6     T  22           H6         T  22   2.055  -5.375  -4.339
  208   1H5*    T  23          1H5*        T  23   6.995  -5.074  -0.569
  209   2H5*    T  23          2H5*        T  23   8.201  -6.290  -0.113
  210    H4*    T  23           H4*        T  23   6.325  -6.444   1.353
  211    H3*    T  23           H3*        T  23   7.159  -8.744  -0.197
  212   1H2*    T  23          1H2*        T  23   4.904  -8.795  -0.962
  213   2H2*    T  23          2H2*        T  23   4.588  -9.718   0.555
  214    H1*    T  23           H1*        T  23   3.591  -7.366   1.492
  215    H3     T  23           H3         T  23  -0.542  -7.556   0.268
  216   1H5M    T  23          H51         T  23   2.000  -7.357  -4.305
  217   2H5M    T  23          H52         T  23   2.158  -9.085  -4.031
  218   3H5M    T  23          H53         T  23   0.539  -8.365  -4.245
  219    H6     T  23           H6         T  23   3.509  -7.969  -2.253
  220   1H5*    G  24          1H5*        G  24   4.926  -8.851   3.974
  221   2H5*    G  24          2H5*        G  24   5.518 -10.214   4.940
  222    H4*    G  24           H4*        G  24   3.156  -9.765   5.352
  223    H3*    G  24           H3*        G  24   4.042 -12.388   4.461
  224    H1*    G  24           H1*        G  24   0.834 -10.491   4.430
  225    H8     G  24           H8         G  24   1.815 -10.734   0.662
  226    H1     G  24           H1         G  24  -4.425 -10.142   1.786
  227   1H2     G  24          H21         G  24  -3.590 -10.438   5.235
  228   2H2     G  24          H22         G  24  -4.872 -10.165   4.052
  229   1H2*    G  24          1H2*        G  24   2.503 -12.401   2.788
  230   2H2*    G  24          2H2*        G  24   1.377 -12.895   4.108
  231   1H5*    T  25          1H5*        T  25   0.419 -11.912   7.822
  232   2H5*    T  25          2H5*        T  25   0.570 -13.314   8.895
  233    H4*    T  25           H4*        T  25  -1.756 -12.524   8.616
  234    H3*    T  25           H3*        T  25  -1.142 -15.174   8.642
  235   1H2*    T  25          1H2*        T  25  -0.964 -15.341   6.382
  236   2H2*    T  25          2H2*        T  25  -2.644 -15.965   6.533
  237    H1*    T  25           H1*        T  25  -3.602 -13.687   6.267
  238    H3     T  25           H3         T  25  -4.716 -13.205   2.101
  239   1H5M    T  25          H51         T  25   0.171 -14.883   2.242
  240   2H5M    T  25          H52         T  25  -0.369 -13.859   0.802
  241   3H5M    T  25          H53         T  25   0.347 -13.100   2.289
  242    H6     T  25           H6         T  25  -0.560 -14.097   4.300
  243   1H5*    G  26          1H5*        G  26  -6.141 -14.097   7.700
  244   2H5*    G  26          2H5*        G  26  -6.705 -15.269   8.902
  245    H4*    G  26           H4*        G  26  -8.317 -15.145   7.125
  246    H3*    G  26           H3*        G  26  -7.431 -17.544   8.043
  247    H1*    G  26           H1*        G  26  -7.935 -16.963   4.431
  248    H8     G  26           H8         G  26  -4.091 -17.283   4.872
  249    H1     G  26           H1         G  26  -5.861 -15.460  -0.975
  250   1H2     G  26          H21         G  26  -9.159 -15.186   0.328
  251   2H2     G  26          H22         G  26  -8.117 -15.010  -1.076
  252    H3T    G  26           H3T        G  26  -9.096 -17.174   5.754
  253   1H2*    G  26          1H2*        G  26  -5.646 -17.532   6.413
  254   2H2*    G  26          2H2*        G  26  -6.799 -18.745   5.744
  Start of MODEL    5
    1   1H5*    C   1          1H5*        C   1  -9.719 -18.872  -7.949
    2   2H5*    C   1          2H5*        C   1 -10.319 -17.264  -8.400
    3    H4*    C   1           H4*        C   1 -11.017 -17.875  -6.127
    4    H3*    C   1           H3*        C   1 -10.018 -15.408  -6.799
    5    H1*    C   1           H1*        C   1  -9.357 -17.578  -3.488
    6   1H4     C   1          H41         C   1  -2.897 -17.694  -2.184
    7   2H4     C   1          H42         C   1  -3.725 -17.080  -0.756
    8    H5     C   1           H5         C   1  -4.263 -18.397  -4.285
    9    H6     C   1           H6         C   1  -6.237 -18.558  -5.265
   10   1H2*    C   1          1H2*        C   1  -7.896 -16.133  -6.001
   11   2H2*    C   1          2H2*        C   1  -8.127 -15.401  -4.479
   12    H5T    C   1           H5T        C   1  -8.147 -17.564  -8.996
   13   1H5*    A   2          1H5*        A   2 -12.738 -15.593  -2.638
   14   2H5*    A   2          2H5*        A   2 -13.812 -14.265  -3.119
   15    H4*    A   2           H4*        A   2 -13.715 -14.570  -0.659
   16    H3*    A   2           H3*        A   2 -13.782 -12.137  -1.783
   17    H1*    A   2           H1*        A   2 -11.093 -12.961   0.872
   18    H8     A   2           H8         A   2  -9.579 -13.335  -2.876
   19   1H6     A   2          H61         A   2  -4.064 -13.709  -0.157
   20   2H6     A   2          H62         A   2  -4.917 -13.714  -1.699
   21    H2     A   2           H2         A   2  -7.193 -13.227   3.095
   22   1H2*    A   2          1H2*        A   2 -11.454 -12.174  -2.168
   23   2H2*    A   2          2H2*        A   2 -11.570 -10.981  -0.867
   24   1H5*    C   3          1H5*        C   3 -12.631 -12.218   3.058
   25   2H5*    C   3          2H5*        C   3 -13.671 -10.913   3.654
   26    H4*    C   3           H4*        C   3 -11.671 -11.085   5.024
   27    H3*    C   3           H3*        C   3 -12.606  -8.709   4.068
   28    H1*    C   3           H1*        C   3  -8.919  -9.957   4.321
   29   1H4     C   3          H41         C   3  -6.322 -10.265  -2.037
   30   2H4     C   3          H42         C   3  -5.023 -10.399  -0.851
   31    H5     C   3           H5         C   3  -8.682  -9.870  -1.301
   32    H6     C   3           H6         C   3 -10.143  -9.639   0.339
   33   1H2*    C   3          1H2*        C   3 -11.088  -8.969   2.247
   34   2H2*    C   3          2H2*        C   3 -10.570  -7.582   3.035
   35   1H5*    A   4          1H5*        A   4  -8.412  -8.891   6.561
   36   2H5*    A   4          2H5*        A   4  -8.660  -7.579   7.724
   37    H4*    A   4           H4*        A   4  -6.308  -7.840   7.309
   38    H3*    A   4           H3*        A   4  -7.567  -5.402   7.163
   39    H1*    A   4           H1*        A   4  -4.717  -6.460   5.115
   40    H8     A   4           H8         A   4  -7.595  -6.477   2.399
   41   1H6     A   4          H61         A   4  -2.977  -7.646  -1.631
   42   2H6     A   4          H62         A   4  -4.703  -7.339  -1.506
   43    H2     A   4           H2         A   4  -1.269  -7.469   2.562
   44   1H2*    A   4          1H2*        A   4  -7.544  -5.495   4.728
   45   2H2*    A   4          2H2*        A   4  -6.112  -4.440   5.094
   46   1H5*    A   5          1H5*        A   5  -2.881  -5.550   9.028
   47   2H5*    A   5          2H5*        A   5  -2.991  -4.119  10.073
   48    H4*    A   5           H4*        A   5  -0.653  -4.532   9.348
   49    H3*    A   5           H3*        A   5  -1.687  -2.072   9.447
   50    H1*    A   5           H1*        A   5   0.039  -3.114   6.288
   51    H8     A   5           H8         A   5  -3.864  -3.654   5.637
   52   1H6     A   5          H61         A   5  -2.349  -4.478  -0.283
   53   2H6     A   5          H62         A   5  -3.667  -4.482   0.881
   54    H2     A   5           H2         A   5   1.492  -3.858   2.103
   55   1H2*    A   5          1H2*        A   5  -2.731  -2.373   7.274
   56   2H2*    A   5          2H2*        A   5  -1.405  -1.218   6.901
   57   1H5*    A   6          1H5*        A   6   2.992  -2.076   7.421
   58   2H5*    A   6          2H5*        A   6   3.596  -0.601   8.199
   59    H4*    A   6           H4*        A   6   4.650  -0.935   6.022
   60    H3*    A   6           H3*        A   6   3.711   1.477   6.828
   61    H1*    A   6           H1*        A   6   3.238   0.216   3.359
   62    H8     A   6           H8         A   6  -0.234  -0.162   5.097
   63   1H6     A   6          H61         A   6  -2.482  -1.508  -0.528
   64   2H6     A   6          H62         A   6  -2.879  -1.342   1.178
   65    H2     A   6           H2         A   6   2.045  -0.926  -0.832
   66   1H2*    A   6          1H2*        A   6   1.568   1.017   5.777
   67   2H2*    A   6          2H2*        A   6   2.324   2.172   4.615
   68   1H5*    C   7          1H5*        C   7   6.537   1.457   2.822
   69   2H5*    C   7          2H5*        C   7   7.494   2.944   2.969
   70    H4*    C   7           H4*        C   7   7.194   2.216   0.616
   71    H3*    C   7           H3*        C   7   7.110   4.801   1.327
   72    H1*    C   7           H1*        C   7   4.408   3.448  -0.853
   73   1H4     C   7          H41         C   7  -1.433   2.356   2.400
   74   2H4     C   7          H42         C   7  -1.618   1.866   0.715
   75    H5     C   7           H5         C   7   0.777   3.248   3.229
   76    H6     C   7           H6         C   7   3.066   3.736   2.689
   77   1H2*    C   7          1H2*        C   7   4.769   4.628   1.923
   78   2H2*    C   7          2H2*        C   7   4.728   5.543   0.361
   79   1H5*    A   8          1H5*        A   8   7.030   3.828  -3.450
   80   2H5*    A   8          2H5*        A   8   7.934   5.150  -4.215
   81    H4*    A   8           H4*        A   8   6.289   4.106  -5.749
   82    H3*    A   8           H3*        A   8   6.696   6.738  -5.780
   83    H1*    A   8           H1*        A   8   3.205   5.482  -5.568
   84    H8     A   8           H8         A   8   3.805   5.642  -1.515
   85   1H6     A   8          H61         A   8  -2.158   4.458  -1.078
   86   2H6     A   8          H62         A   8  -0.703   4.958  -0.232
   87    H2     A   8           H2         A   8  -1.135   4.725  -5.542
   88   1H2*    A   8          1H2*        A   8   5.125   7.011  -3.804
   89   2H2*    A   8          2H2*        A   8   4.234   7.645  -5.268
   90   1H5*  PYP   9          1H5*      PYP   9   4.347   9.965  -8.680
   91   2H5*  PYP   9          2H5*      PYP   9   3.949  10.246  -6.975
   92    H4*  PYP   9           H4*      PYP   9   2.830   8.045  -8.739
   93    H1*  PYP   9           H1*      PYP   9   0.241   8.174  -6.927
   94    H1   PYP   9           H1       PYP   9   2.670   9.444  -4.267
   95    H2   PYP   9           H2       PYP   9   2.239   9.290  -1.841
   96    H3   PYP   9           H3       PYP   9   0.757   8.769   0.032
   97    H4   PYP   9           H4       PYP   9  -1.467   7.984   0.897
   98    H5   PYP   9           H5       PYP   9  -3.749   7.168   0.465
   99    H6   PYP   9           H6       PYP   9  -5.571   6.516  -1.124
  100    H7   PYP   9           H7       PYP   9  -5.124   6.660  -3.627
  101    H8   PYP   9           H8       PYP   9  -3.682   7.160  -5.477
  102    H9   PYP   9           H9       PYP   9  -1.559   7.915  -6.372
  103   2H2*  PYP   9          2H2*      PYP   9   0.015  10.584  -6.865
  104   1H2*  PYP   9          1H2*      PYP   9   1.756  10.747  -6.434
  105    H3*  PYP   9           H3*      PYP   9   2.027  10.501  -9.023
  106    H3T  PYP   9           H3T      PYP   9   0.435   8.211  -8.681
  107   1H5*    G  14          1H5*        G  14  10.577  12.980   0.220
  108   2H5*    G  14          2H5*        G  14  10.623  11.335   0.881
  109    H4*    G  14           H4*        G  14   8.300  10.971   0.184
  110    H3*    G  14           H3*        G  14   8.599  13.131  -1.574
  111    H1*    G  14           H1*        G  14   6.251  12.777   1.148
  112    H8     G  14           H8         G  14   8.374  15.787   2.401
  113    H1     G  14           H1         G  14   3.502  14.072   6.158
  114   1H2     G  14          H21         G  14   3.050  11.413   3.845
  115   2H2     G  14          H22         G  14   2.532  12.085   5.387
  116   1H2*    G  14          1H2*        G  14   8.478  14.653   0.335
  117   2H2*    G  14          2H2*        G  14   6.791  14.709  -0.327
  118    H5T    G  14           H5T        G  14   9.760  11.100  -1.571
  119   1H5*    T  15          1H5*        T  15   4.514   8.610  -0.901
  120   2H5*    T  15          2H5*        T  15   4.227  10.203  -1.609
  121    H4*    T  15           H4*        T  15   4.987   9.634   1.284
  122    H3*    T  15           H3*        T  15   2.601   9.165   0.442
  123   1H2*    T  15          1H2*        T  15   2.474  11.295  -0.872
  124   2H2*    T  15          2H2*        T  15   1.496  11.899   0.489
  125    H1*    T  15           H1*        T  15   3.520  12.631   1.857
  126    H3     T  15           H3         T  15   3.678  16.863   0.371
  127   1H5M    T  15          H51         T  15   4.018  14.012  -4.030
  128   2H5M    T  15          H52         T  15   4.894  15.556  -3.927
  129   3H5M    T  15          H53         T  15   5.726  14.034  -3.540
  130    H6     T  15           H6         T  15   4.298  12.611  -1.766
  131   1H5*    G  16          1H5*        G  16   0.598  13.333   3.513
  132   2H5*    G  16          2H5*        G  16  -0.508  12.468   4.596
  133    H4*    G  16           H4*        G  16  -1.582  14.400   3.488
  134    H3*    G  16           H3*        G  16  -2.770  11.971   3.764
  135    H1*    G  16           H1*        G  16  -2.951  13.869   0.506
  136    H8     G  16           H8         G  16  -2.227  10.622  -0.685
  137    H1     G  16           H1         G  16   1.391  14.723  -3.971
  138   1H2     G  16          H21         G  16   0.644  17.028  -1.372
  139   2H2     G  16          H22         G  16   1.494  16.786  -2.895
  140   1H2*    G  16          1H2*        G  16  -1.941  11.273   1.627
  141   2H2*    G  16          2H2*        G  16  -3.674  11.590   1.279
  142   1H5*    C  17          1H5*        C  17  -7.668  13.793   1.485
  143   2H5*    C  17          2H5*        C  17  -7.226  12.626   2.739
  144    H4*    C  17           H4*        C  17  -8.714  11.664   1.088
  145    H3*    C  17           H3*        C  17  -6.578  10.486   2.003
  146    H1*    C  17           H1*        C  17  -7.454  10.530  -2.059
  147   1H4     C  17          H41         C  17  -2.199  14.532  -3.360
  148   2H4     C  17          H42         C  17  -2.551  13.719  -4.886
  149    H5     C  17           H5         C  17  -3.719  14.329  -1.338
  150    H6     C  17           H6         C  17  -5.464  13.121  -0.356
  151   1H2*    C  17          1H2*        C  17  -5.213  10.775   0.039
  152   2H2*    C  17          2H2*        C  17  -5.897   9.293  -0.704
  153   1H5*  3DR  18          1H5*      3DR  18 -10.641   7.875   1.448
  154   2H5*  3DR  18          2H5*      3DR  18 -10.653   6.119   1.217
  155   1H4*  3DR  18          1H4*      3DR  18 -12.171   7.203  -0.365
  156    H3*  3DR  18           H3*      3DR  18 -10.452   5.265  -1.128
  157   1H2*  3DR  18          1H2*      3DR  18  -8.743   6.924  -1.542
  158   2H2*  3DR  18          2H2*      3DR  18  -9.298   6.530  -3.252
  159   1H1*  3DR  18          1H1*      3DR  18 -10.771   8.346  -3.244
  160   2H1*  3DR  18          2H1*      3DR  18  -9.299   9.032  -2.506
  161   1H5*    T  19          1H5*        T  19 -10.280   6.086  -5.204
  162   2H5*    T  19          2H5*        T  19 -11.254   4.881  -6.061
  163    H4*    T  19           H4*        T  19  -9.078   5.172  -7.104
  164    H3*    T  19           H3*        T  19 -10.125   2.692  -6.648
  165   1H2*    T  19          1H2*        T  19  -8.773   2.439  -4.655
  166   2H2*    T  19          2H2*        T  19  -7.830   1.490  -5.879
  167    H1*    T  19           H1*        T  19  -6.538   3.494  -6.396
  168    H3     T  19           H3         T  19  -3.159   4.237  -3.514
  169   1H5M    T  19          H51         T  19  -7.215   3.131  -0.394
  170   2H5M    T  19          H52         T  19  -6.681   1.487  -0.818
  171   3H5M    T  19          H53         T  19  -5.582   2.580   0.063
  172    H6     T  19           H6         T  19  -7.667   2.689  -2.929
  173   1H5*    G  20          1H5*        G  20  -5.658   3.118  -9.078
  174   2H5*    G  20          2H5*        G  20  -5.818   1.784 -10.235
  175    H4*    G  20           H4*        G  20  -3.529   1.939  -9.554
  176    H3*    G  20           H3*        G  20  -5.127  -0.423  -9.061
  177    H1*    G  20           H1*        G  20  -2.105   0.807  -7.243
  178    H8     G  20           H8         G  20  -5.326   0.274  -4.792
  179    H1     G  20           H1         G  20   0.089   1.723  -1.808
  180   1H2     G  20          H21         G  20   1.633   1.974  -5.004
  181   2H2     G  20          H22         G  20   1.817   2.126  -3.256
  182   1H2*    G  20          1H2*        G  20  -4.803  -0.451  -6.943
  183   2H2*    G  20          2H2*        G  20  -3.275  -1.345  -7.391
  184   1H5*    T  21          1H5*        T  21  -0.480  -0.044  -9.409
  185   2H5*    T  21          2H5*        T  21   0.094  -1.306 -10.513
  186    H4*    T  21           H4*        T  21   1.840  -0.639  -9.005
  187    H3*    T  21           H3*        T  21   1.239  -3.260  -9.480
  188   1H2*    T  21          1H2*        T  21   0.104  -3.437  -7.409
  189   2H2*    T  21          2H2*        T  21   1.685  -4.045  -6.826
  190    H1*    T  21           H1*        T  21   2.116  -1.709  -5.766
  191    H3     T  21           H3         T  21  -0.212  -1.423  -2.064
  192   1H5M    T  21          H51         T  21  -3.982  -2.188  -5.602
  193   2H5M    T  21          H52         T  21  -3.476  -3.875  -5.357
  194   3H5M    T  21          H53         T  21  -4.118  -2.930  -4.000
  195    H6     T  21           H6         T  21  -1.414  -2.655  -6.539
  196   1H5*    T  22          1H5*        T  22   4.649  -2.123  -6.454
  197   2H5*    T  22          2H5*        T  22   6.055  -3.141  -6.813
  198    H4*    T  22           H4*        T  22   5.962  -2.693  -4.455
  199    H3*    T  22           H3*        T  22   6.123  -5.310  -5.477
  200   1H2*    T  22          1H2*        T  22   3.939  -5.774  -4.567
  201   2H2*    T  22          2H2*        T  22   4.984  -6.229  -3.143
  202    H1*    T  22           H1*        T  22   4.368  -3.906  -2.124
  203    H3     T  22           H3         T  22   0.432  -3.956  -0.276
  204   1H5M    T  22          H51         T  22  -1.650  -5.559  -4.020
  205   2H5M    T  22          H52         T  22  -0.545  -4.840  -5.253
  206   3H5M    T  22          H53         T  22  -0.323  -6.528  -4.769
  207    H6     T  22           H6         T  22   1.834  -5.333  -4.659
  208   1H5*    T  23          1H5*        T  23   6.648  -4.953  -0.872
  209   2H5*    T  23          2H5*        T  23   7.842  -6.136  -0.308
  210    H4*    T  23           H4*        T  23   5.922  -6.173   1.113
  211    H3*    T  23           H3*        T  23   6.777  -8.603  -0.231
  212   1H2*    T  23          1H2*        T  23   4.521  -8.736  -0.992
  213   2H2*    T  23          2H2*        T  23   4.195  -9.486   0.614
  214    H1*    T  23           H1*        T  23   3.199  -7.040   1.273
  215    H3     T  23           H3         T  23  -0.896  -7.586  -0.010
  216   1H5M    T  23          H51         T  23   1.967  -9.026  -4.235
  217   2H5M    T  23          H52         T  23   0.332  -8.350  -4.500
  218   3H5M    T  23          H53         T  23   1.766  -7.309  -4.519
  219    H6     T  23           H6         T  23   3.230  -7.824  -2.423
  220   1H5*    G  24          1H5*        G  24   4.679  -8.379   4.046
  221   2H5*    G  24          2H5*        G  24   5.342  -9.649   5.091
  222    H4*    G  24           H4*        G  24   2.980  -9.181   5.571
  223    H3*    G  24           H3*        G  24   3.900 -11.861   4.946
  224    H1*    G  24           H1*        G  24   0.627 -10.064   4.760
  225    H8     G  24           H8         G  24   1.620 -10.590   1.031
  226    H1     G  24           H1         G  24  -4.657 -10.473   2.097
  227   1H2     G  24          H21         G  24  -3.824 -10.427   5.561
  228   2H2     G  24          H22         G  24  -5.115 -10.263   4.366
  229   1H2*    G  24          1H2*        G  24   2.345 -12.072   3.283
  230   2H2*    G  24          2H2*        G  24   1.255 -12.477   4.662
  231   1H5*    T  25          1H5*        T  25   0.248 -11.192   8.191
  232   2H5*    T  25          2H5*        T  25   0.440 -12.439   9.433
  233    H4*    T  25           H4*        T  25  -1.911 -11.777   9.019
  234    H3*    T  25           H3*        T  25  -1.218 -14.387   9.417
  235   1H2*    T  25          1H2*        T  25  -1.075 -14.854   7.141
  236   2H2*    T  25          2H2*        T  25  -2.738 -15.471   7.437
  237    H1*    T  25           H1*        T  25  -3.712 -13.207   6.869
  238    H3     T  25           H3         T  25  -4.820 -13.643   2.669
  239   1H5M    T  25          H51         T  25   0.252 -14.657   3.080
  240   2H5M    T  25          H52         T  25  -0.365 -13.918   1.502
  241   3H5M    T  25          H53         T  25   0.188 -12.884   2.882
  242    H6     T  25           H6         T  25  -0.644 -13.706   4.999
  243   1H5*    G  26          1H5*        G  26  -6.223 -13.437   8.410
  244   2H5*    G  26          2H5*        G  26  -6.728 -14.362   9.834
  245    H4*    G  26           H4*        G  26  -8.459 -14.481   8.164
  246    H3*    G  26           H3*        G  26  -7.608 -16.710   9.446
  247    H1*    G  26           H1*        G  26  -8.266 -16.779   5.804
  248    H8     G  26           H8         G  26  -4.399 -16.963   6.144
  249    H1     G  26           H1         G  26  -6.466 -16.569   0.129
  250   1H2     G  26          H21         G  26  -9.715 -16.086   1.498
  251   2H2     G  26          H22         G  26  -8.743 -16.218   0.038
  252    H3T    G  26           H3T        G  26  -9.363 -16.714   7.197
  253   1H2*    G  26          1H2*        G  26  -5.899 -17.054   7.757
  254   2H2*    G  26          2H2*        G  26  -7.113 -18.326   7.370
  Start of MODEL    6
    1   1H5*    C   1          1H5*        C   1  -8.242 -17.363  -9.129
    2   2H5*    C   1          2H5*        C   1  -9.119 -15.830  -9.293
    3    H4*    C   1           H4*        C   1  -9.605 -16.916  -7.139
    4    H3*    C   1           H3*        C   1  -9.040 -14.233  -7.407
    5    H1*    C   1           H1*        C   1  -7.951 -16.799  -4.522
    6   1H4     C   1          H41         C   1  -1.551 -16.068  -3.145
    7   2H4     C   1          H42         C   1  -2.451 -15.852  -1.647
    8    H5     C   1           H5         C   1  -2.805 -16.582  -5.368
    9    H6     C   1           H6         C   1  -4.733 -16.893  -6.398
   10   1H2*    C   1          1H2*        C   1  -6.812 -14.714  -6.727
   11   2H2*    C   1          2H2*        C   1  -7.129 -14.306  -5.100
   12    H5T    C   1           H5T        C   1  -6.429 -16.078  -8.423
   13   1H5*    A   2          1H5*        A   2 -11.836 -15.446  -3.323
   14   2H5*    A   2          2H5*        A   2 -13.048 -14.222  -3.756
   15    H4*    A   2           H4*        A   2 -13.014 -14.690  -1.320
   16    H3*    A   2           H3*        A   2 -13.330 -12.205  -2.265
   17    H1*    A   2           H1*        A   2 -10.600 -12.868   0.391
   18    H8     A   2           H8         A   2  -8.985 -12.806  -3.332
   19   1H6     A   2          H61         A   2  -3.532 -13.134  -0.501
   20   2H6     A   2          H62         A   2  -4.348 -12.981  -2.055
   21    H2     A   2           H2         A   2  -6.774 -13.170   2.693
   22   1H2*    A   2          1H2*        A   2 -11.013 -11.985  -2.615
   23   2H2*    A   2          2H2*        A   2 -11.266 -10.872  -1.264
   24   1H5*    C   3          1H5*        C   3 -12.111 -12.492   2.596
   25   2H5*    C   3          2H5*        C   3 -13.264 -11.325   3.269
   26    H4*    C   3           H4*        C   3 -11.237 -11.353   4.603
   27    H3*    C   3           H3*        C   3 -12.405  -9.039   3.742
   28    H1*    C   3           H1*        C   3  -8.612  -9.965   3.937
   29   1H4     C   3          H41         C   3  -6.061  -9.775  -2.442
   30   2H4     C   3          H42         C   3  -4.754 -10.016  -1.283
   31    H5     C   3           H5         C   3  -8.436  -9.540  -1.671
   32    H6     C   3           H6         C   3  -9.888  -9.467  -0.010
   33   1H2*    C   3          1H2*        C   3 -10.875  -9.069   1.923
   34   2H2*    C   3          2H2*        C   3 -10.475  -7.679   2.779
   35   1H5*    A   4          1H5*        A   4  -8.309  -8.710   6.417
   36   2H5*    A   4          2H5*        A   4  -8.672  -7.359   7.504
   37    H4*    A   4           H4*        A   4  -6.314  -7.422   7.056
   38    H3*    A   4           H3*        A   4  -7.800  -5.108   6.747
   39    H1*    A   4           H1*        A   4  -4.806  -6.107   4.862
   40    H8     A   4           H8         A   4  -7.586  -6.366   2.053
   41   1H6     A   4          H61         A   4  -2.821  -7.656  -1.742
   42   2H6     A   4          H62         A   4  -4.553  -7.351  -1.691
   43    H2     A   4           H2         A   4  -1.245  -7.184   2.487
   44   1H2*    A   4          1H2*        A   4  -7.657  -5.298   4.327
   45   2H2*    A   4          2H2*        A   4  -6.290  -4.158   4.707
   46   1H5*    A   5          1H5*        A   5  -3.499  -5.164   8.914
   47   2H5*    A   5          2H5*        A   5  -3.511  -3.728   9.959
   48    H4*    A   5           H4*        A   5  -1.196  -4.416   9.374
   49    H3*    A   5           H3*        A   5  -1.946  -1.852   9.439
   50    H1*    A   5           H1*        A   5  -0.137  -3.105   6.381
   51    H8     A   5           H8         A   5  -4.032  -3.092   5.494
   52   1H6     A   5          H61         A   5  -2.368  -4.297  -0.303
   53   2H6     A   5          H62         A   5  -3.705  -3.920   0.777
   54    H2     A   5           H2         A   5   1.421  -4.115   2.260
   55   1H2*    A   5          1H2*        A   5  -2.857  -2.000   7.170
   56   2H2*    A   5          2H2*        A   5  -1.414  -1.003   6.969
   57   1H5*    A   6          1H5*        A   6   2.847  -2.390   7.900
   58   2H5*    A   6          2H5*        A   6   3.558  -1.029   8.785
   59    H4*    A   6           H4*        A   6   4.808  -1.520   6.739
   60    H3*    A   6           H3*        A   6   4.222   1.007   7.481
   61    H1*    A   6           H1*        A   6   3.778  -0.085   3.892
   62    H8     A   6           H8         A   6   0.314  -0.028   5.669
   63   1H6     A   6          H61         A   6  -2.249  -1.159   0.145
   64   2H6     A   6          H62         A   6  -2.578  -0.833   1.841
   65    H2     A   6           H2         A   6   2.293  -1.079  -0.322
   66   1H2*    A   6          1H2*        A   6   2.145   0.924   6.264
   67   2H2*    A   6          2H2*        A   6   3.157   1.947   5.181
   68   1H5*    C   7          1H5*        C   7   6.392   0.623   3.136
   69   2H5*    C   7          2H5*        C   7   7.562   1.956   3.073
   70    H4*    C   7           H4*        C   7   6.645   1.474   0.863
   71    H3*    C   7           H3*        C   7   6.885   4.011   1.835
   72    H1*    C   7           H1*        C   7   4.017   2.848  -0.181
   73   1H4     C   7          H41         C   7  -1.888   2.472   3.099
   74   2H4     C   7          H42         C   7  -2.125   1.973   1.425
   75    H5     C   7           H5         C   7   0.420   3.094   3.925
   76    H6     C   7           H6         C   7   2.746   3.315   3.372
   77   1H2*    C   7          1H2*        C   7   4.582   4.020   2.553
   78   2H2*    C   7          2H2*        C   7   4.508   4.953   0.992
   79   1H5*    A   8          1H5*        A   8   7.777   3.279  -2.781
   80   2H5*    A   8          2H5*        A   8   8.629   4.680  -3.462
   81    H4*    A   8           H4*        A   8   7.292   3.414  -5.163
   82    H3*    A   8           H3*        A   8   7.514   6.070  -5.288
   83    H1*    A   8           H1*        A   8   4.098   4.584  -5.327
   84    H8     A   8           H8         A   8   4.362   4.881  -1.247
   85   1H6     A   8          H61         A   8  -1.717   4.380  -1.283
   86   2H6     A   8          H62         A   8  -0.264   4.575  -0.312
   87    H2     A   8           H2         A   8  -0.300   4.230  -5.638
   88   1H2*    A   8          1H2*        A   8   5.774   6.274  -3.453
   89   2H2*    A   8          2H2*        A   8   4.996   6.853  -4.993
   90   1H5*  PYP   9          1H5*      PYP   9   3.784   4.769  -8.033
   91   2H5*  PYP   9          2H5*      PYP   9   4.005   5.807  -9.448
   92    H4*  PYP   9           H4*      PYP   9   1.794   5.185  -9.203
   93    H1*  PYP   9           H1*      PYP   9  -0.373   6.761  -7.594
   94    H1   PYP   9           H1       PYP   9   2.444   7.311  -5.066
   95    H2   PYP   9           H2       PYP   9   2.052   7.706  -2.611
   96    H3   PYP   9           H3       PYP   9   0.607   8.023  -0.752
   97    H4   PYP   9           H4       PYP   9  -1.710   8.232   0.199
   98    H5   PYP   9           H5       PYP   9  -4.137   8.256  -0.129
   99    H6   PYP   9           H6       PYP   9  -6.137   8.110  -1.604
  100    H7   PYP   9           H7       PYP   9  -5.799   7.735  -4.110
  101    H8   PYP   9           H8       PYP   9  -4.332   7.410  -6.031
  102    H9   PYP   9           H9       PYP   9  -2.170   7.205  -6.986
  103   2H2*  PYP   9          2H2*      PYP   9   0.516   8.937  -7.893
  104   1H2*  PYP   9          1H2*      PYP   9   2.143   8.398  -7.282
  105    H3*  PYP   9           H3*      PYP   9   2.427   7.684  -9.764
  106    H3T  PYP   9           H3T      PYP   9   0.670   6.442 -10.553
  107   1H5*    G  14          1H5*        G  14   9.127  10.673  -4.622
  108   2H5*    G  14          2H5*        G  14   9.336   9.292  -3.525
  109    H4*    G  14           H4*        G  14   7.008   9.516  -2.796
  110    H3*    G  14           H3*        G  14   6.533  11.103  -5.059
  111    H1*    G  14           H1*        G  14   6.102  11.877  -1.592
  112    H8     G  14           H8         G  14   9.032  14.355  -2.317
  113    H1     G  14           H1         G  14   6.088  14.966   3.323
  114   1H2     G  14          H21         G  14   4.157  12.161   2.295
  115   2H2     G  14          H22         G  14   4.497  13.281   3.604
  116   1H2*    G  14          1H2*        G  14   7.694  12.962  -3.918
  117   2H2*    G  14          2H2*        G  14   5.943  13.321  -3.616
  118    H5T    G  14           H5T        G  14   7.212   8.706  -4.820
  119   1H5*    T  15          1H5*        T  15   5.503   8.788  -1.507
  120   2H5*    T  15          2H5*        T  15   4.145   7.888  -0.833
  121    H4*    T  15           H4*        T  15   4.892   9.793   0.576
  122    H3*    T  15           H3*        T  15   2.404   9.089   0.354
  123   1H2*    T  15          1H2*        T  15   1.977  10.586  -1.602
  124   2H2*    T  15          2H2*        T  15   1.310  11.724  -0.399
  125    H1*    T  15           H1*        T  15   3.586  12.708   0.192
  126    H3     T  15           H3         T  15   3.949  16.210  -2.541
  127   1H5M    T  15          H51         T  15   2.679  13.759  -6.289
  128   2H5M    T  15          H52         T  15   3.402  12.196  -5.853
  129   3H5M    T  15          H53         T  15   1.686  12.501  -5.518
  130    H6     T  15           H6         T  15   2.801  11.611  -3.286
  131   1H5*    G  16          1H5*        G  16   1.297  13.739   2.260
  132   2H5*    G  16          2H5*        G  16   0.258  13.502   3.677
  133    H4*    G  16           H4*        G  16  -0.602  15.257   2.167
  134    H3*    G  16           H3*        G  16  -2.249  13.475   3.344
  135    H1*    G  16           H1*        G  16  -2.639  14.328  -0.178
  136    H8     G  16           H8         G  16  -2.679  10.770  -0.555
  137    H1     G  16           H1         G  16   0.258  13.264  -5.640
  138   1H2     G  16          H21         G  16   0.534  16.225  -3.705
  139   2H2     G  16          H22         G  16   0.886  15.458  -5.248
  140   1H2*    G  16          1H2*        G  16  -1.876  11.913   1.442
  141   2H2*    G  16          2H2*        G  16  -3.558  12.502   1.232
  142   1H5*    C  17          1H5*        C  17  -7.311  14.847   1.858
  143   2H5*    C  17          2H5*        C  17  -7.013  13.553   3.023
  144    H4*    C  17           H4*        C  17  -8.619  12.881   1.390
  145    H3*    C  17           H3*        C  17  -6.447  11.413   1.985
  146    H1*    C  17           H1*        C  17  -8.117  11.855  -1.789
  147   1H4     C  17          H41         C  17  -2.430  14.523  -4.163
  148   2H4     C  17          H42         C  17  -3.291  13.949  -5.596
  149    H5     C  17           H5         C  17  -3.516  14.635  -1.900
  150    H6     C  17           H6         C  17  -5.260  13.832  -0.548
  151   1H2*    C  17          1H2*        C  17  -5.506  11.481  -0.202
  152   2H2*    C  17          2H2*        C  17  -6.630  10.218  -0.802
  153   1H5*  3DR  18          1H5*      3DR  18 -11.200   9.516   0.930
  154   2H5*  3DR  18          2H5*      3DR  18 -11.048   7.753   1.056
  155   1H4*  3DR  18          1H4*      3DR  18 -12.724   8.356  -0.621
  156    H3*  3DR  18           H3*      3DR  18 -10.877   6.441  -1.057
  157   1H2*  3DR  18          1H2*      3DR  18  -9.339   8.117  -1.908
  158   2H2*  3DR  18          2H2*      3DR  18  -9.922   7.302  -3.450
  159   1H1*  3DR  18          1H1*      3DR  18 -11.573   8.944  -3.748
  160   2H1*  3DR  18          2H1*      3DR  18 -10.145   9.904  -3.284
  161   1H5*    T  19          1H5*        T  19 -10.796   6.566  -5.167
  162   2H5*    T  19          2H5*        T  19 -11.717   5.203  -5.809
  163    H4*    T  19           H4*        T  19  -9.588   5.447  -6.949
  164    H3*    T  19           H3*        T  19 -10.520   3.017  -6.051
  165   1H2*    T  19          1H2*        T  19  -8.963   3.081  -4.199
  166   2H2*    T  19          2H2*        T  19  -8.078   2.027  -5.372
  167    H1*    T  19           H1*        T  19  -7.015   4.036  -6.294
  168    H3     T  19           H3         T  19  -3.199   4.545  -3.969
  169   1H5M    T  19          H51         T  19  -5.314   3.841   0.078
  170   2H5M    T  19          H52         T  19  -6.905   4.562  -0.288
  171   3H5M    T  19          H53         T  19  -6.661   2.808  -0.477
  172    H6     T  19           H6         T  19  -7.758   3.803  -2.652
  173   1H5*    G  20          1H5*        G  20  -6.221   2.972  -8.628
  174   2H5*    G  20          2H5*        G  20  -6.434   1.527  -9.633
  175    H4*    G  20           H4*        G  20  -4.165   1.626  -8.898
  176    H3*    G  20           H3*        G  20  -5.920  -0.570  -8.160
  177    H1*    G  20           H1*        G  20  -2.837   0.738  -6.505
  178    H8     G  20           H8         G  20  -6.064   0.624  -4.003
  179    H1     G  20           H1         G  20  -0.490   1.596  -1.121
  180   1H2     G  20          H21         G  20   1.033   1.428  -4.334
  181   2H2     G  20          H22         G  20   1.263   1.728  -2.609
  182   1H2*    G  20          1H2*        G  20  -5.569  -0.408  -6.050
  183   2H2*    G  20          2H2*        G  20  -4.095  -1.403  -6.391
  184   1H5*    T  21          1H5*        T  21  -1.324  -0.246  -8.804
  185   2H5*    T  21          2H5*        T  21  -0.897  -1.559  -9.912
  186    H4*    T  21           H4*        T  21   1.051  -0.727  -8.773
  187    H3*    T  21           H3*        T  21   0.523  -3.379  -9.027
  188   1H2*    T  21          1H2*        T  21  -0.316  -3.490  -6.810
  189   2H2*    T  21          2H2*        T  21   1.350  -4.040  -6.439
  190    H1*    T  21           H1*        T  21   1.848  -1.651  -5.525
  191    H3     T  21           H3         T  21  -0.012  -1.342  -1.540
  192   1H5M    T  21          H51         T  21  -3.696  -3.729  -4.461
  193   2H5M    T  21          H52         T  21  -4.104  -2.879  -2.957
  194   3H5M    T  21          H53         T  21  -4.202  -2.020  -4.497
  195    H6     T  21           H6         T  21  -1.762  -2.620  -5.824
  196   1H5*    T  22          1H5*        T  22   4.158  -2.008  -6.542
  197   2H5*    T  22          2H5*        T  22   5.599  -2.938  -6.988
  198    H4*    T  22           H4*        T  22   5.665  -2.401  -4.647
  199    H3*    T  22           H3*        T  22   6.001  -5.004  -5.589
  200   1H2*    T  22          1H2*        T  22   3.881  -5.631  -4.601
  201   2H2*    T  22          2H2*        T  22   5.008  -6.006  -3.222
  202    H1*    T  22           H1*        T  22   4.272  -3.747  -2.163
  203    H3     T  22           H3         T  22   0.368  -3.998  -0.235
  204   1H5M    T  22          H51         T  22  -0.250  -6.592  -4.768
  205   2H5M    T  22          H52         T  22  -1.653  -5.865  -3.890
  206   3H5M    T  22          H53         T  22  -0.740  -4.925  -5.127
  207    H6     T  22           H6         T  22   1.766  -5.337  -4.631
  208   1H5*    T  23          1H5*        T  23   6.573  -4.459  -1.028
  209   2H5*    T  23          2H5*        T  23   7.882  -5.505  -0.453
  210    H4*    T  23           H4*        T  23   6.018  -5.706   1.015
  211    H3*    T  23           H3*        T  23   7.073  -8.044  -0.322
  212   1H2*    T  23          1H2*        T  23   4.836  -8.370  -1.090
  213   2H2*    T  23          2H2*        T  23   4.594  -9.190   0.496
  214    H1*    T  23           H1*        T  23   3.373  -6.875   1.235
  215    H3     T  23           H3         T  23  -0.713  -7.531  -0.013
  216   1H5M    T  23          H51         T  23   0.488  -8.403  -4.467
  217   2H5M    T  23          H52         T  23   1.899  -7.337  -4.537
  218   3H5M    T  23          H53         T  23   2.142  -9.047  -4.212
  219    H6     T  23           H6         T  23   3.402  -7.732  -2.453
  220   1H5*    G  24          1H5*        G  24   4.767  -7.903   3.779
  221   2H5*    G  24          2H5*        G  24   5.455  -9.084   4.907
  222    H4*    G  24           H4*        G  24   3.056  -8.817   5.247
  223    H3*    G  24           H3*        G  24   4.214 -11.416   4.656
  224    H1*    G  24           H1*        G  24   0.828  -9.884   4.381
  225    H8     G  24           H8         G  24   1.911 -10.441   0.668
  226    H1     G  24           H1         G  24  -4.379 -10.271   1.649
  227   1H2     G  24          H21         G  24  -3.595 -10.112   5.120
  228   2H2     G  24          H22         G  24  -4.870 -10.066   3.900
  229   1H2*    G  24          1H2*        G  24   2.737 -11.767   2.977
  230   2H2*    G  24          2H2*        G  24   1.634 -12.235   4.325
  231   1H5*    T  25          1H5*        T  25   0.495 -10.959   7.913
  232   2H5*    T  25          2H5*        T  25   0.768 -12.218   9.128
  233    H4*    T  25           H4*        T  25  -1.622 -11.717   8.752
  234    H3*    T  25           H3*        T  25  -0.720 -14.265   9.049
  235   1H2*    T  25          1H2*        T  25  -0.464 -14.632   6.835
  236   2H2*    T  25          2H2*        T  25  -2.068 -15.428   7.010
  237    H1*    T  25           H1*        T  25  -3.272 -13.318   6.504
  238    H3     T  25           H3         T  25  -4.333 -13.295   2.296
  239   1H5M    T  25          H51         T  25   0.693 -12.744   2.521
  240   2H5M    T  25          H52         T  25   0.674 -14.530   2.666
  241   3H5M    T  25          H53         T  25   0.074 -13.720   1.119
  242    H6     T  25           H6         T  25  -0.161 -13.620   4.619
  243   1H5*    G  26          1H5*        G  26  -5.778 -14.022   7.959
  244   2H5*    G  26          2H5*        G  26  -6.223 -15.213   9.192
  245    H4*    G  26           H4*        G  26  -7.706 -15.461   7.327
  246    H3*    G  26           H3*        G  26  -6.421 -17.623   8.407
  247    H1*    G  26           H1*        G  26  -7.000 -17.251   4.793
  248    H8     G  26           H8         G  26  -3.149 -16.983   5.215
  249    H1     G  26           H1         G  26  -5.204 -16.013  -0.742
  250   1H2     G  26          H21         G  26  -8.497 -16.115   0.603
  251   2H2     G  26          H22         G  26  -7.505 -15.932  -0.837
  252    H3T    G  26           H3T        G  26  -8.103 -17.658   6.099
  253   1H2*    G  26          1H2*        G  26  -4.653 -17.408   6.784
  254   2H2*    G  26          2H2*        G  26  -5.603 -18.810   6.166
  Start of MODEL    7
    1   1H5*    C   1          1H5*        C   1  -8.123 -15.843  -9.729
    2   2H5*    C   1          2H5*        C   1  -8.694 -14.166  -9.834
    3    H4*    C   1           H4*        C   1  -9.787 -15.345  -7.987
    4    H3*    C   1           H3*        C   1  -8.759 -12.829  -7.774
    5    H1*    C   1           H1*        C   1  -8.590 -15.789  -5.064
    6   1H4     C   1          H41         C   1  -2.337 -16.439  -3.052
    7   2H4     C   1          H42         C   1  -3.316 -16.149  -1.618
    8    H5     C   1           H5         C   1  -3.440 -16.541  -5.403
    9    H6     C   1           H6         C   1  -5.277 -16.392  -6.614
   10   1H2*    C   1          1H2*        C   1  -6.780 -13.774  -6.848
   11   2H2*    C   1          2H2*        C   1  -7.261 -13.478  -5.251
   12    H5T    C   1           H5T        C   1  -6.777 -13.557  -8.724
   13   1H5*    A   2          1H5*        A   2 -12.037 -13.931  -4.161
   14   2H5*    A   2          2H5*        A   2 -13.117 -12.547  -4.415
   15    H4*    A   2           H4*        A   2 -13.116 -13.313  -2.065
   16    H3*    A   2           H3*        A   2 -13.163 -10.716  -2.688
   17    H1*    A   2           H1*        A   2 -10.552 -12.032  -0.147
   18    H8     A   2           H8         A   2  -8.917 -11.685  -3.845
   19   1H6     A   2          H61         A   2  -3.518 -12.869  -1.110
   20   2H6     A   2          H62         A   2  -4.308 -12.481  -2.635
   21    H2     A   2           H2         A   2  -6.750 -12.915   2.078
   22   1H2*    A   2          1H2*        A   2 -10.810 -10.675  -2.990
   23   2H2*    A   2          2H2*        A   2 -10.980  -9.756  -1.491
   24   1H5*    C   3          1H5*        C   3 -12.103 -11.819   2.038
   25   2H5*    C   3          2H5*        C   3 -13.167 -10.677   2.880
   26    H4*    C   3           H4*        C   3 -11.200 -11.137   4.229
   27    H3*    C   3           H3*        C   3 -12.128  -8.616   3.787
   28    H1*    C   3           H1*        C   3  -8.435  -9.875   3.837
   29   1H4     C   3          H41         C   3  -5.758  -8.990  -2.430
   30   2H4     C   3          H42         C   3  -4.498  -9.513  -1.315
   31    H5     C   3           H5         C   3  -8.100  -8.643  -1.647
   32    H6     C   3           H6         C   3  -9.582  -8.678  -0.001
   33   1H2*    C   3          1H2*        C   3 -10.574  -8.476   1.981
   34   2H2*    C   3          2H2*        C   3 -10.081  -7.285   3.056
   35   1H5*    A   4          1H5*        A   4  -7.977  -8.971   6.488
   36   2H5*    A   4          2H5*        A   4  -8.299  -7.765   7.745
   37    H4*    A   4           H4*        A   4  -5.951  -7.792   7.265
   38    H3*    A   4           H3*        A   4  -7.415  -5.453   7.256
   39    H1*    A   4           H1*        A   4  -4.480  -6.214   5.187
   40    H8     A   4           H8         A   4  -7.289  -6.116   2.385
   41   1H6     A   4          H61         A   4  -2.582  -7.329  -1.513
   42   2H6     A   4          H62         A   4  -4.283  -6.883  -1.451
   43    H2     A   4           H2         A   4  -0.997  -7.283   2.724
   44   1H2*    A   4          1H2*        A   4  -7.349  -5.375   4.823
   45   2H2*    A   4          2H2*        A   4  -5.977  -4.272   5.294
   46   1H5*    A   5          1H5*        A   5  -2.894  -5.575   9.234
   47   2H5*    A   5          2H5*        A   5  -2.998  -4.231  10.389
   48    H4*    A   5           H4*        A   5  -0.658  -4.643   9.690
   49    H3*    A   5           H3*        A   5  -1.636  -2.171   9.954
   50    H1*    A   5           H1*        A   5   0.149  -3.010   6.749
   51    H8     A   5           H8         A   5  -3.764  -3.301   6.023
   52   1H6     A   5          H61         A   5  -2.229  -4.198   0.115
   53   2H6     A   5          H62         A   5  -3.560  -3.971   1.241
   54    H2     A   5           H2         A   5   1.613  -3.843   2.554
   55   1H2*    A   5          1H2*        A   5  -2.624  -2.281   7.743
   56   2H2*    A   5          2H2*        A   5  -1.267  -1.131   7.494
   57   1H5*    A   6          1H5*        A   6   3.001  -2.255   8.070
   58   2H5*    A   6          2H5*        A   6   3.735  -0.852   8.868
   59    H4*    A   6           H4*        A   6   4.731  -1.247   6.672
   60    H3*    A   6           H3*        A   6   4.021   1.239   7.510
   61    H1*    A   6           H1*        A   6   3.438   0.037   4.029
   62    H8     A   6           H8         A   6  -0.028   0.042   5.814
   63   1H6     A   6          H61         A   6  -2.516  -1.133   0.260
   64   2H6     A   6          H62         A   6  -2.868  -0.783   1.947
   65    H2     A   6           H2         A   6   2.033  -0.981  -0.155
   66   1H2*    A   6          1H2*        A   6   1.859   1.007   6.447
   67   2H2*    A   6          2H2*        A   6   2.726   2.078   5.283
   68   1H5*    C   7          1H5*        C   7   6.299   0.879   3.175
   69   2H5*    C   7          2H5*        C   7   7.424   2.248   3.178
   70    H4*    C   7           H4*        C   7   6.748   1.598   0.900
   71    H3*    C   7           H3*        C   7   6.947   4.179   1.668
   72    H1*    C   7           H1*        C   7   4.070   2.996  -0.345
   73   1H4     C   7          H41         C   7  -1.768   2.590   3.069
   74   2H4     C   7          H42         C   7  -2.043   2.086   1.400
   75    H5     C   7           H5         C   7   0.550   3.244   3.833
   76    H6     C   7           H6         C   7   2.860   3.486   3.224
   77   1H2*    C   7          1H2*        C   7   4.634   4.210   2.380
   78   2H2*    C   7          2H2*        C   7   4.580   5.103   0.799
   79   1H5*    A   8          1H5*        A   8   7.509   3.203  -2.957
   80   2H5*    A   8          2H5*        A   8   8.403   4.507  -3.763
   81    H4*    A   8           H4*        A   8   6.894   3.231  -5.297
   82    H3*    A   8           H3*        A   8   7.227   5.868  -5.602
   83    H1*    A   8           H1*        A   8   3.756   4.506  -5.387
   84    H8     A   8           H8         A   8   4.196   5.146  -1.360
   85   1H6     A   8          H61         A   8  -1.888   4.606  -1.143
   86   2H6     A   8          H62         A   8  -0.417   4.954  -0.239
   87    H2     A   8           H2         A   8  -0.628   4.125  -5.501
   88   1H2*    A   8          1H2*        A   8   5.563   6.285  -3.736
   89   2H2*    A   8          2H2*        A   8   4.730   6.741  -5.295
   90   1H5*  PYP   9          1H5*      PYP   9   3.535   4.253  -7.976
   91   2H5*  PYP   9          2H5*      PYP   9   3.671   4.997  -9.575
   92    H4*  PYP   9           H4*      PYP   9   1.502   4.308  -9.122
   93    H1*  PYP   9           H1*      PYP   9  -0.701   6.094  -7.794
   94    H1   PYP   9           H1       PYP   9   2.158   7.282  -5.546
   95    H2   PYP   9           H2       PYP   9   1.792   8.161  -3.199
   96    H3   PYP   9           H3       PYP   9   0.393   8.765  -1.399
   97    H4   PYP   9           H4       PYP   9  -1.909   9.056  -0.421
   98    H5   PYP   9           H5       PYP   9  -4.339   8.837  -0.639
   99    H6   PYP   9           H6       PYP   9  -6.362   8.283  -1.971
  100    H7   PYP   9           H7       PYP   9  -6.072   7.424  -4.364
  101    H8   PYP   9           H8       PYP   9  -4.640   6.799  -6.239
  102    H9   PYP   9           H9       PYP   9  -2.509   6.529  -7.214
  103   2H2*  PYP   9          2H2*      PYP   9   0.047   8.193  -8.559
  104   1H2*  PYP   9          1H2*      PYP   9   1.729   7.878  -7.938
  105    H3*  PYP   9           H3*      PYP   9   1.958   6.669 -10.224
  106    H3T  PYP   9           H3T      PYP   9   0.225   5.219 -10.649
  107   1H5*    G  14          1H5*        G  14   3.277   9.775   8.399
  108   2H5*    G  14          2H5*        G  14   1.931   8.636   8.221
  109    H4*    G  14           H4*        G  14   1.281  10.815   7.379
  110    H3*    G  14           H3*        G  14   0.804   8.542   5.978
  111    H1*    G  14           H1*        G  14   1.879  11.683   4.329
  112    H8     G  14           H8         G  14   3.514  12.826   2.625
  113    H1     G  14           H1         G  14   8.281   8.811   4.019
  114   1H2     G  14          H21         G  14   5.953   7.420   6.331
  115   2H2     G  14          H22         G  14   7.589   7.274   5.679
  116   1H2*    G  14          1H2*        G  14   2.904   8.858   4.767
  117   2H2*    G  14          2H2*        G  14   1.657   9.348   3.557
  118    H5T    G  14           H5T        G  14   4.038   8.770   6.316
  119   1H5*    T  15          1H5*        T  15   0.021  12.555   3.568
  120   2H5*    T  15          2H5*        T  15  -1.533  12.383   2.741
  121    H4*    T  15           H4*        T  15   0.050  13.625   1.376
  122    H3*    T  15           H3*        T  15  -1.536  11.796   0.407
  123   1H2*    T  15          1H2*        T  15   0.164   9.980   0.597
  124   2H2*    T  15          2H2*        T  15   0.525  10.341  -1.120
  125    H1*    T  15           H1*        T  15   2.126  12.237  -0.572
  126    H3     T  15           H3         T  15   6.158  10.372  -0.305
  127   1H5M    T  15          H51         T  15   3.351   7.524   3.094
  128   2H5M    T  15          H52         T  15   2.955   6.672   1.586
  129   3H5M    T  15          H53         T  15   4.637   6.744   2.152
  130    H6     T  15           H6         T  15   1.880   9.134   1.493
  131   1H5*    G  16          1H5*        G  16   0.434  15.634  -1.814
  132   2H5*    G  16          2H5*        G  16  -0.168  15.585  -0.152
  133    H4*    G  16           H4*        G  16  -1.759  16.607  -1.782
  134    H3*    G  16           H3*        G  16  -2.605  15.082   0.265
  135    H1*    G  16           H1*        G  16  -3.954  14.535  -3.109
  136    H8     G  16           H8         G  16  -3.304  11.176  -2.334
  137    H1     G  16           H1         G  16  -1.406  11.985  -8.368
  138   1H2     G  16          H21         G  16  -1.487  15.462  -7.660
  139   2H2     G  16          H22         G  16  -1.157  14.233  -8.873
  140   1H2*    G  16          1H2*        G  16  -2.316  12.999  -1.068
  141   2H2*    G  16          2H2*        G  16  -4.099  13.297  -1.058
  142   1H5*    C  17          1H5*        C  17  -8.129  15.362  -0.412
  143   2H5*    C  17          2H5*        C  17  -7.536  14.479   1.001
  144    H4*    C  17           H4*        C  17  -9.286  13.267  -0.117
  145    H3*    C  17           H3*        C  17  -6.852  12.174   0.475
  146    H1*    C  17           H1*        C  17  -9.249  11.405  -2.823
  147   1H4     C  17          H41         C  17  -4.216  13.112  -6.938
  148   2H4     C  17          H42         C  17  -5.226  12.041  -7.918
  149    H5     C  17           H5         C  17  -4.925  13.979  -4.726
  150    H6     C  17           H6         C  17  -6.363  13.672  -2.872
  151   1H2*    C  17          1H2*        C  17  -6.373  11.554  -1.755
  152   2H2*    C  17          2H2*        C  17  -7.497  10.151  -1.699
  153   1H5*  3DR  18          1H5*      3DR  18 -11.505   9.783   0.510
  154   2H5*  3DR  18          2H5*      3DR  18 -11.245   8.073   0.895
  155   1H4*  3DR  18          1H4*      3DR  18 -12.957   8.318  -0.833
  156    H3*  3DR  18           H3*      3DR  18 -10.999   6.469  -1.001
  157   1H2*  3DR  18          1H2*      3DR  18  -9.564   8.072  -2.140
  158   2H2*  3DR  18          2H2*      3DR  18 -10.151   6.997  -3.518
  159   1H1*  3DR  18          1H1*      3DR  18 -11.877   8.490  -4.022
  160   2H1*  3DR  18          2H1*      3DR  18 -10.495   9.583  -3.747
  161   1H5*    T  19          1H5*        T  19 -10.997   6.071  -5.122
  162   2H5*    T  19          2H5*        T  19 -11.897   4.622  -5.573
  163    H4*    T  19           H4*        T  19  -9.822   4.843  -6.836
  164    H3*    T  19           H3*        T  19 -10.649   2.469  -5.735
  165   1H2*    T  19          1H2*        T  19  -9.065   2.728  -3.926
  166   2H2*    T  19          2H2*        T  19  -8.177   1.595  -5.017
  167    H1*    T  19           H1*        T  19  -7.164   3.535  -6.127
  168    H3     T  19           H3         T  19  -3.346   4.357  -3.877
  169   1H5M    T  19          H51         T  19  -5.432   3.997   0.222
  170   2H5M    T  19          H52         T  19  -7.037   4.649  -0.205
  171   3H5M    T  19          H53         T  19  -6.761   2.889  -0.220
  172    H6     T  19           H6         T  19  -7.882   3.633  -2.476
  173   1H5*    G  20          1H5*        G  20  -6.447   2.481  -8.516
  174   2H5*    G  20          2H5*        G  20  -6.662   0.983  -9.438
  175    H4*    G  20           H4*        G  20  -4.338   1.235  -8.902
  176    H3*    G  20           H3*        G  20  -5.910  -1.014  -8.000
  177    H1*    G  20           H1*        G  20  -2.848   0.455  -6.453
  178    H8     G  20           H8         G  20  -6.040   0.394  -3.906
  179    H1     G  20           H1         G  20  -0.468   1.737  -1.170
  180   1H2     G  20          H21         G  20   1.014   1.477  -4.394
  181   2H2     G  20          H22         G  20   1.261   1.831  -2.682
  182   1H2*    G  20          1H2*        G  20  -5.559  -0.704  -5.911
  183   2H2*    G  20          2H2*        G  20  -4.059  -1.684  -6.231
  184   1H5*    T  21          1H5*        T  21  -1.334  -0.520  -8.665
  185   2H5*    T  21          2H5*        T  21  -0.829  -1.861  -9.707
  186    H4*    T  21           H4*        T  21   1.056  -0.871  -8.566
  187    H3*    T  21           H3*        T  21   0.698  -3.551  -8.750
  188   1H2*    T  21          1H2*        T  21  -0.229  -3.643  -6.569
  189   2H2*    T  21          2H2*        T  21   1.443  -4.100  -6.113
  190    H1*    T  21           H1*        T  21   1.793  -1.659  -5.254
  191    H3     T  21           H3         T  21  -0.230  -1.281  -1.366
  192   1H5M    T  21          H51         T  21  -4.153  -3.165  -2.833
  193   2H5M    T  21          H52         T  21  -4.276  -2.364  -4.399
  194   3H5M    T  21          H53         T  21  -3.648  -4.029  -4.297
  195    H6     T  21           H6         T  21  -1.730  -2.862  -5.638
  196   1H5*    T  22          1H5*        T  22   4.254  -1.934  -6.089
  197   2H5*    T  22          2H5*        T  22   5.689  -2.852  -6.581
  198    H4*    T  22           H4*        T  22   5.846  -2.322  -4.251
  199    H3*    T  22           H3*        T  22   6.176  -4.895  -5.208
  200   1H2*    T  22          1H2*        T  22   4.030  -5.529  -4.283
  201   2H2*    T  22          2H2*        T  22   5.148  -5.997  -2.922
  202    H1*    T  22           H1*        T  22   4.440  -3.819  -1.726
  203    H3     T  22           H3         T  22   0.518  -3.865   0.125
  204   1H5M    T  22          H51         T  22  -0.478  -4.967  -4.818
  205   2H5M    T  22          H52         T  22  -0.201  -6.624  -4.230
  206   3H5M    T  22          H53         T  22  -1.546  -5.646  -3.534
  207    H6     T  22           H6         T  22   1.921  -5.310  -4.236
  208   1H5*    T  23          1H5*        T  23   6.871  -4.603  -0.564
  209   2H5*    T  23          2H5*        T  23   8.161  -5.734  -0.117
  210    H4*    T  23           H4*        T  23   6.325  -5.973   1.396
  211    H3*    T  23           H3*        T  23   7.311  -8.233  -0.089
  212   1H2*    T  23          1H2*        T  23   5.082  -8.414  -0.921
  213   2H2*    T  23          2H2*        T  23   4.799  -9.387   0.571
  214    H1*    T  23           H1*        T  23   3.623  -7.125   1.534
  215    H3     T  23           H3         T  23  -0.481  -7.472   0.261
  216   1H5M    T  23          H51         T  23   2.320  -9.020  -3.961
  217   2H5M    T  23          H52         T  23   0.671  -8.381  -4.201
  218   3H5M    T  23          H53         T  23   2.079  -7.305  -4.280
  219    H6     T  23           H6         T  23   3.610  -7.799  -2.204
  220   1H5*    G  24          1H5*        G  24   5.027  -8.512   4.035
  221   2H5*    G  24          2H5*        G  24   5.622  -9.858   5.020
  222    H4*    G  24           H4*        G  24   3.221  -9.476   5.297
  223    H3*    G  24           H3*        G  24   4.215 -12.096   4.476
  224    H1*    G  24           H1*        G  24   1.006 -10.225   4.299
  225    H8     G  24           H8         G  24   2.072 -10.567   0.574
  226    H1     G  24           H1         G  24  -4.206 -10.144   1.555
  227   1H2     G  24          H21         G  24  -3.423 -10.343   5.026
  228   2H2     G  24          H22         G  24  -4.693 -10.106   3.823
  229   1H2*    G  24          1H2*        G  24   2.734 -12.167   2.761
  230   2H2*    G  24          2H2*        G  24   1.562 -12.644   4.049
  231   1H5*    T  25          1H5*        T  25   0.412 -11.520   7.544
  232   2H5*    T  25          2H5*        T  25   0.450 -12.850   8.713
  233    H4*    T  25           H4*        T  25  -1.825 -12.001   8.198
  234    H3*    T  25           H3*        T  25  -1.343 -14.668   8.493
  235   1H2*    T  25          1H2*        T  25  -1.064 -15.030   6.211
  236   2H2*    T  25          2H2*        T  25  -2.783 -15.545   6.359
  237    H1*    T  25           H1*        T  25  -3.562 -13.192   5.852
  238    H3     T  25           H3         T  25  -4.384 -13.240   1.583
  239   1H5M    T  25          H51         T  25   0.628 -12.889   2.177
  240   2H5M    T  25          H52         T  25   0.569 -14.669   2.256
  241   3H5M    T  25          H53         T  25   0.117 -13.786   0.691
  242    H6     T  25           H6         T  25  -0.404 -13.815   4.168
  243   1H5*    G  26          1H5*        G  26  -6.292 -13.344   7.404
  244   2H5*    G  26          2H5*        G  26  -6.872 -14.322   8.761
  245    H4*    G  26           H4*        G  26  -8.572 -14.216   7.041
  246    H3*    G  26           H3*        G  26  -7.969 -16.558   8.232
  247    H1*    G  26           H1*        G  26  -8.377 -16.444   4.532
  248    H8     G  26           H8         G  26  -4.564 -16.880   5.144
  249    H1     G  26           H1         G  26  -6.073 -15.738  -0.942
  250   1H2     G  26          H21         G  26  -9.403 -15.212   0.193
  251   2H2     G  26          H22         G  26  -8.309 -15.229  -1.184
  252    H3T    G  26           H3T        G  26  -9.568 -16.306   5.886
  253   1H2*    G  26          1H2*        G  26  -6.173 -16.930   6.632
  254   2H2*    G  26          2H2*        G  26  -7.429 -18.110   6.110
  Start of MODEL    8
    1   1H5*    C   1          1H5*        C   1  -8.176 -16.193  -9.190
    2   2H5*    C   1          2H5*        C   1  -8.924 -14.587  -9.266
    3    H4*    C   1           H4*        C   1  -9.800 -15.888  -7.379
    4    H3*    C   1           H3*        C   1  -9.071 -13.266  -7.211
    5    H1*    C   1           H1*        C   1  -8.431 -16.174  -4.513
    6   1H4     C   1          H41         C   1  -2.085 -16.037  -2.716
    7   2H4     C   1          H42         C   1  -3.047 -15.811  -1.258
    8    H5     C   1           H5         C   1  -3.245 -16.302  -5.030
    9    H6     C   1           H6         C   1  -5.134 -16.392  -6.179
   10   1H2*    C   1          1H2*        C   1  -6.954 -13.975  -6.383
   11   2H2*    C   1          2H2*        C   1  -7.394 -13.712  -4.765
   12    H5T    C   1           H5T        C   1  -6.688 -14.470  -9.588
   13   1H5*    A   2          1H5*        A   2 -12.212 -14.548  -3.331
   14   2H5*    A   2          2H5*        A   2 -13.350 -13.251  -3.740
   15    H4*    A   2           H4*        A   2 -13.335 -13.731  -1.319
   16    H3*    A   2           H3*        A   2 -13.464 -11.220  -2.239
   17    H1*    A   2           H1*        A   2 -10.824 -12.129   0.435
   18    H8     A   2           H8         A   2  -9.184 -12.133  -3.276
   19   1H6     A   2          H61         A   2  -3.774 -12.889  -0.432
   20   2H6     A   2          H62         A   2  -4.571 -12.661  -1.986
   21    H2     A   2           H2         A   2  -7.023 -12.707   2.748
   22   1H2*    A   2          1H2*        A   2 -11.130 -11.158  -2.558
   23   2H2*    A   2          2H2*        A   2 -11.320 -10.056  -1.187
   24   1H5*    C   3          1H5*        C   3 -12.352 -11.674   2.628
   25   2H5*    C   3          2H5*        C   3 -13.422 -10.436   3.308
   26    H4*    C   3           H4*        C   3 -11.427 -10.652   4.672
   27    H3*    C   3           H3*        C   3 -12.399  -8.236   3.862
   28    H1*    C   3           H1*        C   3  -8.694  -9.445   4.072
   29   1H4     C   3          H41         C   3  -6.037  -9.319  -2.266
   30   2H4     C   3          H42         C   3  -4.771  -9.669  -1.091
   31    H5     C   3           H5         C   3  -8.401  -8.927  -1.523
   32    H6     C   3           H6         C   3  -9.869  -8.780   0.118
   33   1H2*    C   3          1H2*        C   3 -10.858  -8.347   2.049
   34   2H2*    C   3          2H2*        C   3 -10.368  -7.007   2.936
   35   1H5*    A   4          1H5*        A   4  -8.253  -8.447   6.400
   36   2H5*    A   4          2H5*        A   4  -8.449  -7.140   7.581
   37    H4*    A   4           H4*        A   4  -6.120  -7.411   7.076
   38    H3*    A   4           H3*        A   4  -7.368  -4.951   6.949
   39    H1*    A   4           H1*        A   4  -4.542  -6.095   4.927
   40    H8     A   4           H8         A   4  -7.353  -5.972   2.147
   41   1H6     A   4          H61         A   4  -2.689  -7.365  -1.757
   42   2H6     A   4          H62         A   4  -4.387  -6.908  -1.692
   43    H2     A   4           H2         A   4  -1.082  -7.229   2.473
   44   1H2*    A   4          1H2*        A   4  -7.322  -5.023   4.514
   45   2H2*    A   4          2H2*        A   4  -5.856  -4.019   4.897
   46   1H5*    A   5          1H5*        A   5  -2.975  -5.498   8.946
   47   2H5*    A   5          2H5*        A   5  -2.792  -4.115  10.043
   48    H4*    A   5           H4*        A   5  -0.592  -4.956   9.257
   49    H3*    A   5           H3*        A   5  -1.123  -2.342   9.471
   50    H1*    A   5           H1*        A   5   0.374  -3.606   6.286
   51    H8     A   5           H8         A   5  -3.547  -3.320   5.588
   52   1H6     A   5          H61         A   5  -2.130  -4.161  -0.359
   53   2H6     A   5          H62         A   5  -3.431  -3.807   0.775
   54    H2     A   5           H2         A   5   1.722  -4.332   2.065
   55   1H2*    A   5          1H2*        A   5  -2.201  -2.339   7.278
   56   2H2*    A   5          2H2*        A   5  -0.680  -1.451   6.981
   57   1H5*    A   6          1H5*        A   6   3.545  -3.114   7.323
   58   2H5*    A   6          2H5*        A   6   4.324  -1.860   8.302
   59    H4*    A   6           H4*        A   6   5.453  -2.094   6.161
   60    H3*    A   6           H3*        A   6   4.845   0.324   7.196
   61    H1*    A   6           H1*        A   6   4.291  -0.386   3.547
   62    H8     A   6           H8         A   6   0.866  -0.584   5.384
   63   1H6     A   6          H61         A   6  -1.814  -1.159  -0.159
   64   2H6     A   6          H62         A   6  -2.074  -1.087   1.576
   65    H2     A   6           H2         A   6   2.740  -1.009  -0.719
   66   1H2*    A   6          1H2*        A   6   2.717   0.305   6.062
   67   2H2*    A   6          2H2*        A   6   3.653   1.472   5.056
   68   1H5*    C   7          1H5*        C   7   6.798   0.501   2.707
   69   2H5*    C   7          2H5*        C   7   7.900   1.887   2.760
   70    H4*    C   7           H4*        C   7   6.903   1.663   0.555
   71    H3*    C   7           H3*        C   7   7.038   4.051   1.880
   72    H1*    C   7           H1*        C   7   4.216   3.002  -0.241
   73   1H4     C   7          H41         C   7  -1.646   1.982   2.973
   74   2H4     C   7          H42         C   7  -1.880   1.712   1.244
   75    H5     C   7           H5         C   7   0.644   2.576   3.868
   76    H6     C   7           H6         C   7   2.958   2.946   3.343
   77   1H2*    C   7          1H2*        C   7   4.750   3.843   2.613
   78   2H2*    C   7          2H2*        C   7   4.606   4.963   1.186
   79   1H5*    A   8          1H5*        A   8   7.621   4.008  -2.790
   80   2H5*    A   8          2H5*        A   8   8.373   5.503  -3.381
   81    H4*    A   8           H4*        A   8   6.936   4.372  -5.080
   82    H3*    A   8           H3*        A   8   7.021   7.048  -4.891
   83    H1*    A   8           H1*        A   8   3.727   5.294  -4.995
   84    H8     A   8           H8         A   8   4.021   5.403  -0.889
   85   1H6     A   8          H61         A   8  -1.962   4.180  -0.950
   86   2H6     A   8          H62         A   8  -0.535   4.489   0.029
   87    H2     A   8           H2         A   8  -0.559   4.394  -5.302
   88   1H2*    A   8          1H2*        A   8   5.297   6.984  -3.045
   89   2H2*    A   8          2H2*        A   8   4.435   7.584  -4.541
   90   1H5*  PYP   9          1H5*      PYP   9   3.658   5.449  -7.599
   91   2H5*  PYP   9          2H5*      PYP   9   3.706   6.442  -9.062
   92    H4*  PYP   9           H4*      PYP   9   1.656   5.404  -8.795
   93    H1*  PYP   9           H1*      PYP   9  -0.781   6.667  -7.251
   94    H1   PYP   9           H1       PYP   9   1.863   7.883  -4.744
   95    H2   PYP   9           H2       PYP   9   1.345   8.400  -2.332
   96    H3   PYP   9           H3       PYP   9  -0.190   8.595  -0.499
   97    H4   PYP   9           H4       PYP   9  -2.526   8.465   0.411
   98    H5   PYP   9           H5       PYP   9  -4.926   7.946   0.048
   99    H6   PYP   9           H6       PYP   9  -6.813   7.309  -1.440
  100    H7   PYP   9           H7       PYP   9  -6.325   6.812  -3.892
  101    H8   PYP   9           H8       PYP   9  -4.791   6.633  -5.745
  102    H9   PYP   9           H9       PYP   9  -2.621   6.762  -6.668
  103   2H2*  PYP   9          2H2*      PYP   9  -0.293   8.940  -7.675
  104   1H2*  PYP   9          1H2*      PYP   9   1.410   8.726  -7.066
  105    H3*  PYP   9           H3*      PYP   9   1.790   7.930  -9.511
  106    H3T  PYP   9           H3T      PYP   9   0.265   6.371 -10.193
  107   1H5*    G  14          1H5*        G  14   2.284  10.345   5.486
  108   2H5*    G  14          2H5*        G  14   2.143   9.497   3.938
  109    H4*    G  14           H4*        G  14   4.519   9.967   4.578
  110    H3*    G  14           H3*        G  14   3.667   7.041   4.490
  111    H1*    G  14           H1*        G  14   6.165   8.046   6.974
  112    H8     G  14           H8         G  14   5.734   6.593   9.008
  113    H1     G  14           H1         G  14   1.077   3.275   6.152
  114   1H2     G  14          H21         G  14   1.611   5.553   3.465
  115   2H2     G  14          H22         G  14   0.612   4.199   4.006
  116   1H2*    G  14          1H2*        G  14   6.081   6.541   4.749
  117   2H2*    G  14          2H2*        G  14   6.387   8.285   4.671
  118    H5T    G  14           H5T        G  14   2.174   7.548   5.539
  119   1H5*    T  15          1H5*        T  15   3.048  10.206   0.159
  120   2H5*    T  15          2H5*        T  15   4.062  10.608   1.553
  121    H4*    T  15           H4*        T  15   2.247  11.888   2.565
  122    H3*    T  15           H3*        T  15   0.437  10.479   1.397
  123   1H2*    T  15          1H2*        T  15   1.234  11.044  -0.904
  124   2H2*    T  15          2H2*        T  15  -0.106  12.228  -0.917
  125    H1*    T  15           H1*        T  15   1.227  14.055   0.218
  126    H3     T  15           H3         T  15   2.146  15.839  -3.807
  127   1H5M    T  15          H51         T  15   5.784  12.117  -3.135
  128   2H5M    T  15          H52         T  15   4.539  11.169  -3.981
  129   3H5M    T  15          H53         T  15   5.293  12.562  -4.784
  130    H6     T  15           H6         T  15   3.612  11.862  -1.548
  131   1H5*    G  16          1H5*        G  16  -1.012  14.975   3.728
  132   2H5*    G  16          2H5*        G  16  -0.992  13.506   4.710
  133    H4*    G  16           H4*        G  16  -3.171  14.631   4.801
  134    H3*    G  16           H3*        G  16  -2.892  11.931   4.534
  135    H1*    G  16           H1*        G  16  -5.484  13.857   2.934
  136    H8     G  16           H8         G  16  -3.246  13.217  -0.186
  137    H1     G  16           H1         G  16  -9.144  15.346  -1.349
  138   1H2     G  16          H21         G  16  -9.502  15.434   2.184
  139   2H2     G  16          H22         G  16 -10.289  15.733   0.639
  140   1H2*    G  16          1H2*        G  16  -3.171  12.056   2.106
  141   2H2*    G  16          2H2*        G  16  -4.819  11.564   2.690
  142   1H5*    C  17          1H5*        C  17  -7.840   9.992   4.126
  143   2H5*    C  17          2H5*        C  17  -6.626   9.932   2.835
  144    H4*    C  17           H4*        C  17  -9.226  11.509   2.794
  145    H3*    C  17           H3*        C  17  -8.737   8.830   2.267
  146    H1*    C  17           H1*        C  17  -9.311  11.915  -0.447
  147   1H4     C  17          H41         C  17  -3.373  10.806  -3.414
  148   2H4     C  17          H42         C  17  -4.447  11.359  -4.693
  149    H5     C  17           H5         C  17  -4.202  10.396  -1.040
  150    H6     C  17           H6         C  17  -6.061  10.501   0.423
  151   1H2*    C  17          1H2*        C  17  -8.004   9.167   0.046
  152   2H2*    C  17          2H2*        C  17  -9.667   9.497  -0.548
  153   1H5*  3DR  18          1H5*      3DR  18 -13.384   9.099   0.170
  154   2H5*  3DR  18          2H5*      3DR  18 -13.636   7.345   0.169
  155   1H4*  3DR  18          1H4*      3DR  18 -13.826   8.179  -2.079
  156    H3*  3DR  18           H3*      3DR  18 -12.024   6.096  -1.456
  157   1H2*  3DR  18          1H2*      3DR  18 -10.162   7.558  -1.928
  158   2H2*  3DR  18          2H2*      3DR  18 -10.496   6.794  -3.577
  159   1H1*  3DR  18          1H1*      3DR  18 -11.888   8.639  -4.154
  160   2H1*  3DR  18          2H1*      3DR  18 -10.436   9.401  -3.439
  161   1H5*    T  19          1H5*        T  19 -10.658   6.287  -5.611
  162   2H5*    T  19          2H5*        T  19 -11.522   4.962  -6.396
  163    H4*    T  19           H4*        T  19  -9.253   5.073  -7.183
  164    H3*    T  19           H3*        T  19 -10.365   2.691  -6.309
  165   1H2*    T  19          1H2*        T  19  -8.959   2.748  -4.342
  166   2H2*    T  19          2H2*        T  19  -7.990   1.678  -5.429
  167    H1*    T  19           H1*        T  19  -6.838   3.684  -6.267
  168    H3     T  19           H3         T  19  -3.232   4.088  -3.611
  169   1H5M    T  19          H51         T  19  -7.269   4.465  -0.322
  170   2H5M    T  19          H52         T  19  -7.103   2.697  -0.387
  171   3H5M    T  19          H53         T  19  -5.764   3.697   0.250
  172    H6     T  19           H6         T  19  -7.924   3.601  -2.711
  173   1H5*    G  20          1H5*        G  20  -5.914   2.851  -8.755
  174   2H5*    G  20          2H5*        G  20  -6.119   1.433  -9.801
  175    H4*    G  20           H4*        G  20  -3.811   1.600  -9.180
  176    H3*    G  20           H3*        G  20  -5.445  -0.680  -8.504
  177    H1*    G  20           H1*        G  20  -2.416   0.599  -6.738
  178    H8     G  20           H8         G  20  -5.702   0.418  -4.320
  179    H1     G  20           H1         G  20  -0.237   1.591  -1.302
  180   1H2     G  20          H21         G  20   1.376   1.509  -4.468
  181   2H2     G  20          H22         G  20   1.538   1.808  -2.736
  182   1H2*    G  20          1H2*        G  20  -5.173  -0.526  -6.387
  183   2H2*    G  20          2H2*        G  20  -3.684  -1.520  -6.728
  184   1H5*    T  21          1H5*        T  21  -0.757  -0.461  -9.182
  185   2H5*    T  21          2H5*        T  21  -0.347  -1.834 -10.224
  186    H4*    T  21           H4*        T  21   1.586  -1.054  -9.011
  187    H3*    T  21           H3*        T  21   0.932  -3.694  -9.203
  188   1H2*    T  21          1H2*        T  21   0.015  -3.689  -7.021
  189   2H2*    T  21          2H2*        T  21   1.641  -4.288  -6.564
  190    H1*    T  21           H1*        T  21   2.206  -1.879  -5.729
  191    H3     T  21           H3         T  21   0.279  -1.341  -1.827
  192   1H5M    T  21          H51         T  21  -3.387  -3.830  -4.673
  193   2H5M    T  21          H52         T  21  -3.822  -2.872  -3.245
  194   3H5M    T  21          H53         T  21  -3.877  -2.125  -4.843
  195    H6     T  21           H6         T  21  -1.408  -2.788  -6.078
  196   1H5*    T  22          1H5*        T  22   4.620  -2.396  -6.622
  197   2H5*    T  22          2H5*        T  22   5.986  -3.440  -7.051
  198    H4*    T  22           H4*        T  22   6.116  -2.830  -4.727
  199    H3*    T  22           H3*        T  22   6.283  -5.468  -5.588
  200   1H2*    T  22          1H2*        T  22   4.112  -5.925  -4.626
  201   2H2*    T  22          2H2*        T  22   5.197  -6.364  -3.229
  202    H1*    T  22           H1*        T  22   4.608  -4.048  -2.199
  203    H3     T  22           H3         T  22   0.688  -3.972  -0.313
  204   1H5M    T  22          H51         T  22  -0.112  -6.678  -4.725
  205   2H5M    T  22          H52         T  22  -1.444  -5.736  -3.951
  206   3H5M    T  22          H53         T  22  -0.398  -5.000  -5.221
  207    H6     T  22           H6         T  22   2.026  -5.516  -4.660
  208   1H5*    T  23          1H5*        T  23   6.930  -4.983  -0.994
  209   2H5*    T  23          2H5*        T  23   8.136  -6.153  -0.431
  210    H4*    T  23           H4*        T  23   6.241  -6.157   1.032
  211    H3*    T  23           H3*        T  23   7.089  -8.612  -0.257
  212   1H2*    T  23          1H2*        T  23   4.835  -8.751  -1.025
  213   2H2*    T  23          2H2*        T  23   4.511  -9.496   0.583
  214    H1*    T  23           H1*        T  23   3.513  -7.043   1.239
  215    H3     T  23           H3         T  23  -0.608  -7.475  -0.014
  216   1H5M    T  23          H51         T  23   2.174  -9.220  -4.174
  217   2H5M    T  23          H52         T  23   0.555  -8.508  -4.450
  218   3H5M    T  23          H53         T  23   2.014  -7.507  -4.535
  219    H6     T  23           H6         T  23   3.492  -7.976  -2.433
  220   1H5*    G  24          1H5*        G  24   4.868  -8.275   3.945
  221   2H5*    G  24          2H5*        G  24   5.481  -9.529   5.036
  222    H4*    G  24           H4*        G  24   3.118  -9.030   5.437
  223    H3*    G  24           H3*        G  24   4.010 -11.729   4.874
  224    H1*    G  24           H1*        G  24   0.782  -9.910   4.593
  225    H8     G  24           H8         G  24   1.812 -10.526   0.887
  226    H1     G  24           H1         G  24  -4.458  -9.991   1.864
  227   1H2     G  24          H21         G  24  -3.663  -9.951   5.338
  228   2H2     G  24          H22         G  24  -4.932  -9.748   4.127
  229   1H2*    G  24          1H2*        G  24   2.520 -11.945   3.179
  230   2H2*    G  24          2H2*        G  24   1.374 -12.325   4.522
  231   1H5*    T  25          1H5*        T  25   0.218 -10.893   8.006
  232   2H5*    T  25          2H5*        T  25   0.354 -12.141   9.254
  233    H4*    T  25           H4*        T  25  -1.976 -11.450   8.784
  234    H3*    T  25           H3*        T  25  -1.324 -14.057   9.191
  235   1H2*    T  25          1H2*        T  25  -1.034 -14.519   6.978
  236   2H2*    T  25          2H2*        T  25  -2.709 -15.157   7.138
  237    H1*    T  25           H1*        T  25  -3.693 -12.940   6.537
  238    H3     T  25           H3         T  25  -4.618 -13.037   2.301
  239   1H5M    T  25          H51         T  25   0.320 -14.508   2.885
  240   2H5M    T  25          H52         T  25  -0.182 -13.712   1.292
  241   3H5M    T  25          H53         T  25   0.413 -12.732   2.696
  242    H6     T  25           H6         T  25  -0.556 -13.531   4.777
  243   1H5*    G  26          1H5*        G  26  -6.351 -13.289   7.961
  244   2H5*    G  26          2H5*        G  26  -6.896 -14.334   9.282
  245    H4*    G  26           H4*        G  26  -8.462 -14.497   7.467
  246    H3*    G  26           H3*        G  26  -7.501 -16.730   8.685
  247    H1*    G  26           H1*        G  26  -7.952 -16.591   5.019
  248    H8     G  26           H8         G  26  -4.107 -16.679   5.560
  249    H1     G  26           H1         G  26  -5.833 -15.685  -0.495
  250   1H2     G  26          H21         G  26  -9.168 -15.415   0.709
  251   2H2     G  26          H22         G  26  -8.107 -15.387  -0.691
  252    H3T    G  26           H3T        G  26  -9.130 -16.697   6.342
  253   1H2*    G  26          1H2*        G  26  -5.683 -16.841   7.090
  254   2H2*    G  26          2H2*        G  26  -6.777 -18.166   6.552