*HEADER   ELECTRON TRANSPORT                      10-JAN-98   1A2S    
*TITLE    THE SOLUTION NMR STRUCTURE OF OXIDIZED CYTOCHROME C6 FROM   
*TITLE   2 THE GREEN ALGA MONORAPHIDIUM BRAUNII, MINIMIZED AVERAGE    
*TITLE   3 STRUCTURE                                                  
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: CYTOCHROME C6;                                   
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: CYTOCHROME C552;                                  
*COMPND  5 BIOLOGICAL_UNIT: MONOMER;                                  
*COMPND  6 OTHER_DETAILS: OXIDIZED FORM                               
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: MONORAPHIDIUM BRAUNII;                
*SOURCE  3 ORGANISM_COMMON: GREEN ALGA                                
*KEYWDS   CYTOCHROME C6, PHOTOSYSTEM I, ELECTRON TRANSPORT,           
*KEYWDS  2 PARAMAGNETIC NMR, SOLUTION STRUCTURE, HEME PROTEIN         
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   L.BANCI,I.BERTINI,M.A.DE LA ROSA,D.KOULOUGLIOTIS,           
*AUTHOR  2 J.A.NAVARRO,O.WALTER                                       
*REVDAT  1   29-APR-98 1A2S    0                                      
 
   
  
	2 ALA  
         HN      2 ALA  HA      3.30  #     2   100200.0      cormajan 402
         HN      2 ALA  QB      4.90  #     2M   16010.0      cormajan 403
         HN      3 ASP- HN      5.00  #   w 2     4840.0      cormajan2383
         HA      2 ALA  QB      3.80  #     2M   55490.0      cormajan 407
         HA      3 ASP- HN      3.70  #     2    55220.0      cormajan2364
         QB      3 ASP- HN      4.50  #     2M   23760.0      cormajan2010
         QB     74 ALA  QB      6.50  # m   5M   58310.0      cormajan2618
         QB     75 GLY  HA1     6.00  #   w 5M    4373.0      cormajan2508
         QB     75 GLY  HA2     6.00  #   w 5M    3161.0      cormajan2813
         QB     78 ALA  HN      6.00  #   w 5M   10700.0      cormajan2382
         QB     78 ALA  QB      5.50  # m   5M  138000.0      cormajan2380
  3 ASP- 
         HN      3 ASP- HA      4.00  #     2    36990.0      cormajan2361
         HN      3 ASP- QB      5.30  # i   2    17690.0*2    cormajan2360
         HN      4 LEU  HA      5.00  #   w 2     1451.0      cormajan2531
         HN     75 GLY  HA1     4.40 <#     4    11680.0      cormajan2356
         HN     75 GLY  HA2     5.00 >#   w 4     1395.0      cormajan2357
         HA      3 ASP- QB      5.60  # i w 2     5985.0*2    cormajan2362
         HA      4 LEU  HN      5.00  #   w 2     1144.0      cormajan2620
         HA      5 ALA  HN      5.00  #   w 3     3099.0      cormajan2585
         QB      4 LEU  HN      6.00  # m w 2    10720.0*2    cormajan2741
         QB      5 ALA  HN      6.00  # m w 3     1461.0*2    cormajan2743
         QB      6 LEU  HB3     6.00  # m w 5     2312.5*2    cormajan2745
  4 LEU  
         HN      4 LEU  HA      4.30  #     2    27420.0      cormajan 557
         HN      4 LEU  QB      4.50  # i   2    43260.0*2    cormajan1237
         HN      4 LEU  HG      4.70  #     1    16920.0      cormajan1234
         HN      4 LEU  QD1     5.90 >#     1M   12460.0      cormajan1346
         HN      4 LEU  QD2     4.80 <#     1M   37630.0      cormajan 555
         HN      5 ALA  HN      4.20  #     2    32020.0      cormajan2747
         HA      4 LEU  QB      4.80  # m   2    51250.0*2    cormajan 560
         HA      4 LEU  HG      4.00  #     1    37330.0      cormajan1233
         HA      4 LEU  QD2     4.20  #     1M   70460.0      cormajan 563
         HA      5 ALA  HN      5.00  #   w 2     2290.0      cormajan2007
         HA      7 GLY  HN      5.00  #   w 3     4911.0      cormajan2019
         QB      4 LEU  HG      4.80  # m   1    51850.0*2    cormajan1229
         QB      4 LEU  QD2     5.80  # m   1M   34705.0*2    cormajan2005
         QB      5 ALA  HN      5.90  # m   2    14025.0*2    cormajan2008
         QB     79 TYR  CG      8.00  # mrw 5     1390.0*2*2  cormajan2279
         QB     79 TYR  CZ      8.00  # mrw 5      235.8*2*2  cormajan2280
         HG      4 LEU  QD1     4.90 >#     1M   33320.0      cormajan2004
         HG      4 LEU  QD2     3.40 <#   s 1M  209600.0      cormajan1230
         QD1     7 GLY  HN      6.00  #   w 5M   14480.0      cormajan1680
         QD1    79 TYR  HN      6.00 >#   w 5M    7808.0      cormajan2018
         QD1    82 ASP- QB      7.00  # m w 5M   14240.0*2    cormajan2026
         QD2     5 ALA  HN      6.00  #   w 5M   19060.0      cormajan2009
         QD2     7 GLY  HN      6.00  #   w 5M   17930.0      cormajan1347
         QD2    78 ALA  HA      6.00  #   w 5M    4380.0      cormajan2025
         QD2    78 ALA  QB      6.20  # m   5M   73240.0      cormajan2023
         QD2    79 TYR  HN      6.00 <#   w 5M   21670.0      cormajan2012
         QD2    79 TYR  HA      5.40  #     5M   64300.0      cormajan2016
         QD2    79 TYR  QB      7.00  # m w 5M   10820.0*2    cormajan2015
         QD2    82 ASP- QB      7.00  # m w 5M   10355.0*2    cormajan2027
  5 ALA  
         HN      5 ALA  HA      4.30  #     2    27290.0      cormajan 204
         HN      5 ALA  QB      3.40  #   s 2M  102700.0      cormajan 203
         HN      6 LEU  HN      3.30  #     2   102300.0      cormajan1838
         HA      5 ALA  QB      3.40  #   s 2M  101100.0      cormajan 295
         HA      6 LEU  HN      5.00  #   w 2     6879.0      cormajan1840
         HA      7 GLY  HN      5.00  #   w 3     6123.0      cormajan2030
         HA      8 LYS+ HN      5.00  #   w 3    10940.0      cormajan1880
         HA      8 LYS+ HB2     5.00  #   w 3     3141.0      cormajan2749
         HA      8 LYS+ QD      6.00  # m w 5     2200.5*2    cormajan2031
         QB      6 LEU  HN      4.80  #     2M   18070.0      cormajan2750
  6 LEU  
         HN      6 LEU  HA      4.20  #     2    30540.0      cormajan 743
         HN      6 LEU  HB3     3.60  #     2    62980.0      cormajan 747
         HN      6 LEU  HB2     3.40  #     2    84500.0      cormajan 732
         HN      6 LEU  HG      4.60  #     1    18910.0      cormajan 733
         HN      6 LEU  QD1     5.40 <#     1M   19820.0      cormajan 741
         HN      6 LEU  QD2     6.00 >#   w 1M    8801.0      cormajan 740
         HN      7 GLY  HN      3.70  #     2    57980.0      cormajan1842
         HN      9 ALA  HN      5.00  #   w 3     6756.0      cormajan2041
         HA      6 LEU  HB3     4.20  #     2    30500.0      cormajan 756
         HA      6 LEU  HB2     4.00  #     2    41040.0      cormajan 753
         HA      6 LEU  HG      4.10  #     1    35400.0      cormajan 754
         HA      6 LEU  QD1     4.20 <#     1M   71200.0      cormajan 755
         HA      6 LEU  QD2     5.30 >#     1M   22250.0      cormajan1823
         HA      7 GLY  HN      4.40  #     2    25030.0      cormajan1841
         HA      9 ALA  QB      5.60  #     3M   11460.0      cormajan2622
         HB3     6 LEU  HG      3.60  #     1    69510.0      cormajan1831
         HB3     6 LEU  QD1     5.70  #     1M   15240.0      cormajan1824
         HB3     6 LEU  QD2     3.90  #     1M   96950.0      cormajan 550
         HB3     7 GLY  HN      3.90  #     2    44360.0      cormajan1845
         HB2     6 LEU  QD1     3.70  #     1M  140000.0      cormajan1833
         HB2     6 LEU  QD2     4.50  #     1M   47730.0      cormajan1828
         HG      6 LEU  QD1     3.60 <#     1M  148700.0      cormajan1837
         HG      6 LEU  QD2     4.30 >#     1M   59730.0      cormajan1835
         HG     10 VAL  QG2     6.00  #   w 5M    1473.0      cormajan2625
         HG     72 GLU- QB      5.40  # m   5    14950.0*2    cormajan2035
         HG     72 GLU- QG      6.00  # m w 5     1293.0*2    cormajan2627
         QD1    71 ASP- HB2     6.00  #   w 5M    2061.0      cormajan2802
         QD2     9 ALA  QB      6.20  # m   5M   74840.0      cormajan2034
         QD2    10 VAL  HN      6.00  #   w 5M    2089.0      cormajan1867
         QD2    71 ASP- HB3     6.00  #   w 5M    1834.0      cormajan2752
         QD2    72 GLU- QB      7.00  # m w 5M   33445.0*2    cormajan2040
  7 GLY  
         HN      7 GLY  HA1     3.90  #     2    42920.0      cormajan 431
         HN      7 GLY  HA2     4.10  #     2    34490.0      cormajan 435
         HN      8 LYS+ HN      4.00  #     2    37650.0      cormajan1853
         HN     75 GLY  HA1     5.00 >#   w 4     5447.0      cormajan1878
         HN     75 GLY  HA2     4.40 <#     4    11500.0      cormajan1874
         HA1     8 LYS+ HN      4.60  #     2    19350.0      cormajan1855
         HA1    10 VAL  QG2     6.00  #   w 5M    1113.0      cormajan2628
         HA1    75 GLY  HN      4.40  #     4    12520.0      cormajan1877
         HA1    76 VAL  HN      4.60  #     4     9991.0      cormajan2754
         HA1    76 VAL  HA      3.40  #     4    42970.0      cormajan1870
         HA1    76 VAL  QG2     6.00  #   w 5M    2128.0      cormajan1869
         HA1    79 TYR  HN      5.00  #     4     6152.0      cormajan2042
         HA1    79 TYR  QB      4.50  # m   5    37945.0*2    cormajan1872
  8 LYS+ 
         HN      8 LYS+ HA      4.50  #     2    21650.0      cormajan 367
         HN      8 LYS+ HB2     3.80  #     2    51030.0      cormajan 363
         HN      8 LYS+ HB3     3.40  #     2    82940.0      cormajan 364
         HN      8 LYS+ QG      6.00  # m w 1     9290.0*2    cormajan 365
         HN      8 LYS+ QD      6.00  # m w 1     2278.5*2    cormajan1148
         HN      8 LYS+ QE      6.00  # m w 1     3824.5*2    cormajan 760
         HN      9 ALA  HN      3.30  #     2   108100.0      cormajan1860
         HN      9 ALA  HA      5.00  #   w 2     2405.0      cormajan1859
         HN     10 VAL  HN      5.00  #   w 3     8830.0      cormajan2043
         HN     11 PHE  HN      5.00  #   w 3    11770.0      cormajan2044
         HN     79 TYR  QB      6.00  # m w 5     2239.0*2    cormajan1882
         HA      8 LYS+ HB2     3.80  #     2    48180.0      cormajan 687
         HA      8 LYS+ HB3     3.50  #     2    81440.0      cormajan 372
         HA      8 LYS+ QG      5.10  # i   1    20640.0*2    cormajan 371
         HA      8 LYS+ QD      5.10  # m   1    36280.0*2    cormajan 688
         HA      9 ALA  HN      5.00  #   w 2     2614.0      cormajan1858
         HA     11 PHE  HN      5.00  #   w 3    21240.0      cormajan2047
         HA     11 PHE  QB      6.00  # m   3    39745.0*2    cormajan2048
         HB2     8 LYS+ QG      4.90 ># m   1    46135.0*2    cormajan 374
         HB2     8 LYS+ QE      5.80 <# m   1    15335.0*2    cormajan 686
         HB2    79 TYR  CG      7.00  # r w 5     2373.5*2    cormajan2282
         HB3     8 LYS+ QG      4.40 <# m   1    93250.0*2    cormajan1850
         HB3     8 LYS+ QD      5.20  # m   1    28525.0*2    cormajan1848
         HB3     8 LYS+ QE      6.00 ># m w 1     4870.5*2    cormajan 689
         HB3     9 ALA  HN      4.60  #     2    19110.0      cormajan1857
         HB3    12 ASP- HN      5.00  #   w 3     1013.0      cormajan2322
         QG      8 LYS+ QD      6.40  # mm  1    23657.5*2*2  cormajan 683
         QG      8 LYS+ QE      7.00  # mmw 1     3705.0*2*2  cormajan1149
         QG      9 ALA  HN      6.00  # m w 5     6190.0*2    cormajan1863
         QG      9 ALA  HA      6.00  # m w 5     2839.5*2    cormajan1866
         QG     12 ASP- QB      7.00  # mmw 5      640.2*2*2  cormajan2629
         QD      8 LYS+ QE      7.00  # mmw 1     5675.0*2*2  cormajan 685
         QD      9 ALA  HN      6.00  # m w 5      815.0*2    cormajan2632
         QE     11 PHE  HN      5.00  # m   5    20365.0*2    cormajan2073
         QE     12 ASP- HN      5.70  # m   5    11520.0*2    cormajan2323
         QE     79 TYR  CZ      8.00  # mrw 5      522.2*2*2  cormajan2633
  9 ALA  
         HN      9 ALA  HA      4.00  #     2    40370.0      cormajan 761
         HN      9 ALA  QB      3.40  #   s 2M  142000.0      cormajan 762
         HN     10 VAL  HN      4.10  #     2    35950.0      cormajan1673
         HN     11 PHE  HN      5.00  #   w 3    13790.0      cormajan2051
         HA      9 ALA  QB      4.00  #     2M   42760.0      cormajan 766
         HA     10 VAL  HN      4.60  #     2    18720.0      cormajan1672
         HA     11 PHE  HN      5.00  #   w 3     3784.0      cormajan2050
         HA     12 ASP- HN      5.00  #   w 3    20220.0      cormajan1700
         HA     12 ASP- QB      6.00  # m w 3    19165.0*2    cormajan1701
         QB     10 VAL  HN      3.80  #     2M   57810.0      cormajan1671
 10 VAL  
         HN     10 VAL  HA      4.10  #     2    32260.0      cormajan 515
         HN     10 VAL  HB      3.50  #     2    72320.0      cormajan1513
         HN     10 VAL  QG1     4.00 <#     1M   90560.0      cormajan 516
         HN     10 VAL  QG2     5.80 >#     1M   13600.0      cormajan 517
         HN     12 ASP- HN      5.00  #   w 3     5497.0      cormajan2492
         HN     76 VAL  HB      5.20  #   w 5     3302.0      cormajan1798
         HA     10 VAL  HB      3.90  #     2    42900.0      cormajan1670
         HA     10 VAL  QG1     4.30  #     1M   63730.0      cormajan 522
         HA     10 VAL  QG2     4.70  #     1M   41800.0      cormajan 518
         HA     11 PHE  HN      5.00  #   w 2    11620.0      cormajan1995
         HA     13 GLY  HN      5.00  #   w 3      479.0      cormajan2055
         HA     14 ASN  HN      5.00  #   w 3    10400.0      cormajan2057
         HA     14 ASN  HD21    3.40  #     5    43840.0      cormajan1685
         HA     14 ASN  HD22    3.90  #     5    23260.0      cormajan1686
         HB     10 VAL  QG1     4.90  #     1M   33060.0      cormajan1521
         HB     10 VAL  QG2     4.30  #     1M   61230.0      cormajan1518
         HB     11 PHE  HN      3.80  #     2    51470.0      cormajan2000
         HB     14 ASN  HD21    5.20  #   w 5     6903.0      cormajan1687
         HB     14 ASN  HD22    4.50  #     5    13180.0      cormajan1688
         HB     76 VAL  QG1     5.70 <#     5M   51730.0      cormajan2053
         HB     76 VAL  QG2     6.00 >#   w 5M   13200.0      cormajan2634
         QG1    11 PHE  HN      6.00  #   w 5M    9920.0      cormajan2001
         QG1    14 ASN  QB      7.00  # m w 5M    5180.0*2    cormajan2636
         QG1    14 ASN  HD21    6.00  #   w 5M    2078.0      cormajan1690
         QG1    14 ASN  HD22    6.00  #   w 5M    4893.0      cormajan1689
         QG1    15 CYSS HN      6.00  #   w 5M    2858.0      cormajan2065
         QG1    68 LEU  QD1     6.00  # m   5M   86450.0      cormajan2059
         QG1    68 LEU  QD2     4.50  # m   5M  362200.0      cormajan2061
         QG1    72 GLU- QB      7.00 <# m w 5M    8140.0*2    cormajan2039
         QG1    72 GLU- QG      7.00  # m w 5M    2301.0*2    cormajan2757
         QG2    11 PHE  HN      6.00  #   w 5M    6894.0      cormajan2002
         QG2    14 ASN  HN      6.00  #   w 5M    1223.0      cormajan2596
         QG2    14 ASN  HD21    6.00  #   w 5M   31600.0      cormajan1695
         QG2    14 ASN  HD22    6.00  #   w 5M   10560.0      cormajan1696
         QG2    68 LEU  HG      5.10  #     5M   82230.0      cormajan1697
         QG2    68 LEU  QD2     6.60  # m   5M   53180.0      cormajan2062
         QG2    72 GLU- QB      7.00 ># m w 5M     571.5*2    cormajan2638
         QG2    76 VAL  HN      6.00  #   w 5M    4179.0      cormajan2496
         QG2    76 VAL  HB      6.00  #     5M   40970.0      cormajan1797
 11 PHE  
         HN     11 PHE  QB      5.20  # i   2    19745.0*2    cormajan2418
         HN     12 ASP- HN      4.40  #     2    22760.0      cormajan1993
         HN     15 CYSS HN      5.00  #   w 3     6411.0      cormajan2072
         HN     76 VAL  QG1     6.00 <#   w 5M   17920.0      cormajan2066
         HN     76 VAL  QG2     6.00 >#   w 5M    4149.0      cormajan2642
         HN     79 TYR  CZ      7.00  # r w 5      388.5*2    cormajan2640
         QB     12 ASP- HN      5.20  # m   2    31415.0*2    cormajan1990
         QB     13 GLY  HN      6.00  # m w 3     6775.0*2    cormajan2071
         QB     76 VAL  QG1     7.00  # m w 5M    9405.0*2    cormajan2067
         QB     79 TYR  QB      7.00  # mmw 5     1616.8*2*2  cormajan2790
         QB     79 TYR  CZ      8.00  # mrw 5      682.5*2*2  cormajan2284
         CZ     11 PHE  HZ      7.00  # r w 1     3932.5*2    cormajan2391
         CZ     21 GLY  HN      7.00  # r w 5      143.0*2    cormajan2643
         CZ     32 LEU  QD1     8.00  # r w 5M     569.5*2    cormajan2759
         HZ     22 GLY  HN      5.00  #     5     8530.0      cormajan2387
         HZ     89 TRP  HH2     4.70  #     5    10780.0      cormajan2385
 12 ASP- 
         HN     12 ASP- HA      3.70  #     2    53780.0      cormajan 485
         HN     12 ASP- QB      4.30  # i   2    57750.0*2    cormajan 484
         HN     13 GLY  HN      5.00  #   w 2    11260.0      cormajan1470
         HN     14 ASN  HN      5.00  #   w 3     1635.0      cormajan2491
         HN     15 CYSS HN      5.00  #   w 3     8279.0      cormajan2076
         HA     12 ASP- QB      4.50  # i   2    45005.0*2    cormajan 486
         HA     13 GLY  HN      5.00  #   w 2     7843.0      cormajan2644
         HA     14 ASN  HN      5.00  #   w 3     2094.0      cormajan2074
         HA     15 CYSS HN      5.00  #   w 3     4785.0      cormajan2075
         HA     16 ALA  QB      3.90  #     3M   72810.0      cormajan1703
         QB     13 GLY  HN      5.80  # m   2    14915.0*2    cormajan1468
         QB     16 ALA  QB      7.00  # m w 5M   35150.0*2    cormajan2078
 13 GLY  
         HN     13 GLY  HA1     4.20 >#     2    30090.0      cormajan 209
         HN     13 GLY  HA2     3.50 <#     2    79490.0      cormajan 208
         HN     14 ASN  HN      3.50  #     2    77660.0      cormajan1461
         HN     14 ASN  HA      4.70  #     2    17010.0      cormajan1657
         HN     14 ASN  HD21    3.60  #     5    33850.0      cormajan1466
         HA1    14 ASN  HN      5.00 >#   w 2     7299.0      cormajan1460
         HA2    14 ASN  HN      4.80 <#     2    15240.0      cormajan1459
         HA2    14 ASN  HD21    5.20  #   w 5     5661.0      cormajan1464
 14 ASN  
         HN     14 ASN  HA      4.50  #     2    20500.0      cormajan 731
         HN     14 ASN  QB      5.10  # i   2    21245.0*2    cormajan 728
         HN     15 CYSS HN      3.40  #     2    84940.0      cormajan1664
         HN     15 CYSS HA      5.00  #   w 2     1239.0      cormajan2569
         HA     14 ASN  QB      4.50  # i   2    42365.0*2    cormajan 729
         HA     14 ASN  HD21    5.00  #   w 1     3947.0      cormajan1453
         QB     14 ASN  HD21    5.40 <# m   1    23780.0*2    cormajan1451
         QB     14 ASN  HD22    6.00 ># m w 1    10955.0*2    cormajan1454
         QB     15 CYSS HN      6.00  # m w 2    10790.0*2    cormajan1662
         QB     64 TRP  HE3     5.30  # m   5    16075.0*2    cormajan2082
         QB     64 TRP  HH2     6.00  # m w 5     2900.5*2    cormajan2080
         QB     68 LEU  QD2     7.00  # m w 5M   10665.0*2    cormajan2761
         HD21   68 LEU  QD2     6.00  #   w 5M    5648.0      cormajan1456
         HD22   68 LEU  QD2     6.00  #   w 5M   15150.0      cormajan1457
 15 CYSS 
         HN     15 CYSS HA      4.90  #     2    14550.0      cormajan1543
         HN     15 CYSS QB      5.40  # i   2    14700.0*2    cormajan1542
         HN     16 ALA  HN      3.10  #     2   140900.0      cormajan1658
         HN     16 ALA  QB      4.90  #     2M   16900.0      cormajan2083
         HA     15 CYSS QB      6.00  # m w 2    10330.0*2    cormajan1544
         QB     16 ALA  HN      6.00  # m w 2     9410.0*2    cormajan1660
 16 ALA  
         HN     16 ALA  HA      4.40  #     2    23690.0      cormajan 727
         HN     16 ALA  QB      3.40  #   s 2M   99720.0      cormajan 726
         HN     17 ALA  HN      4.50  #     2    20760.0      cormajan1666
         HN     17 ALA  HA      5.00  #   w 2     1064.0      cormajan1665
         HN     19 HET  HN      5.00  #   w 3     1085.0      cormajan2480
         HA     16 ALA  QB      3.50  #     2M   86620.0      cormajan 725
         HA     19 HET  HN      5.00  #   w 3     4789.0      cormajan2263
         HA     20 ALA  HN      5.00  #   w 3     6112.0      cormajan2090
         HA     20 ALA  HA      5.00  #   w 3     3696.0      cormajan2645
         QB     17 ALA  HN      4.70  #     2M   19040.0      cormajan1669
         QB     20 ALA  HN      6.00  #   w 3M    3954.0      cormajan2092
         QB     20 ALA  HA      5.40  #     3M   13020.0      cormajan2091
         QB     21 GLY  HN      6.00  #   w 5M    1955.0      cormajan2419
 17 ALA  
         HN     17 ALA  HA      4.20  #     2    28930.0      cormajan1540
         HN     17 ALA  QB      3.70  #     2M   71460.0      cormajan1541
         HN     18 CYSS HN      5.00  #   w 2     1444.0      cormajan2477
         HA     17 ALA  QB      3.40  #   s 2M  120000.0      cormajan 626
         HA     18 CYSS HN      5.00  #   w 2     2790.0      cormajan2479
         QB     18 CYSS HN      6.00  #   w 2M    3037.0      cormajan2475
 18 CYSS 
         HN     18 CYSS HA      5.00  #   w 2     3250.0      cormajan2471
         HN     18 CYSS QB      5.60  # i w 2     1132.0*2    cormajan2472
         HA     18 CYSS QB      6.00  # m w 2     3136.5*2    cormajan2473
         HA     25 ASN  HN      5.00  #   w 4     4581.0      cormajan1495
         HA     25 ASN  HB2     4.20  #     5    17790.0      cormajan2648
         HA     25 ASN  HD21    5.20  #   w 5     3000.0      cormajan2433
         QB     25 ASN  HB2     6.00  # m w 5     2588.0*2    cormajan2762
 19 HET  
         HN     19 HET  HA      4.60  #     2    18400.0      cormajan2256
         HN     20 ALA  HN      5.00  #   w 2     2996.0      cormajan2262
         HA72   53 GLN  HE22    4.20  #     5    17930.0      cormajan2814
         QAP6   24 ASN  HD22    5.20  #   w 5     1324.0      cormajan2442
         QBP6   30 HIS  HD1     5.20  #   w 5      628.0      cormajan2590
 20 ALA  
         HN     20 ALA  HA      4.50  #     2    20500.0      cormajan1931
         HN     20 ALA  QB      3.70  #     2M   63460.0      cormajan1932
         HN     21 GLY  HN      5.00  #   w 2     3769.0      cormajan2095
         HA     20 ALA  QB      3.40  #   s 2M   98410.0      cormajan1933
         HA     21 GLY  HN      3.20  #     2   129900.0      cormajan2094
         HA     22 GLY  HN      5.00  #   w 3     8610.0      cormajan2097
         QB     21 GLY  HN      4.30  #     2M   30480.0      cormajan2093
 21 GLY  
         HN     21 GLY  HA1     3.90 >#     2    42240.0      cormajan1525
         HN     21 GLY  HA2     3.20 <#     2   121700.0      cormajan1526
         HN     22 GLY  HN      4.10  #     2    35120.0      cormajan2098
         HN     89 TRP  HE3     5.20  #   w 5     2752.0      cormajan2101
         HA1    22 GLY  HN      5.00 >#   w 2     1277.0      cormajan2392
         HA2    22 GLY  HN      4.90 <#     2    14070.0      cormajan2100
 22 GLY  
         HN     22 GLY  HA1     4.20 <#     2    31510.0      cormajan2085
         HN     22 GLY  HA2     4.90 >#     2    14010.0      cormajan2084
         HN     89 TRP  HE3     4.50  #     5    13230.0      cormajan2389
         HA1    32 LEU  QB      5.40 <# m   5    14250.0*2    cormajan2104
         HA1    32 LEU  QD1     6.00  #   w 5M    3225.0      cormajan2764
         HA2    32 LEU  QB      6.00 ># m w 5     1165.5*2    cormajan2105
         HA2    89 TRP  HH2     5.20  #   w 5     2374.0      cormajan2103
 23 GLY  
         HA1    24 ASN  HN      4.40  #     2    25180.0      cormajan2393
         HA1    31 THR  HA      5.00  #     4     6006.0      cormajan2395
         HA1    31 THR  QG2     6.00  #   w 5M   12560.0      cormajan2397
         HA2    24 ASN  HN      4.50  #     2    22200.0      cormajan2394
 24 ASN  
         HN     24 ASN  HA      5.00  #   w 2     5125.0      cormajan2299
         HN     24 ASN  HB2     5.00  #   w 2     8302.0      cormajan2303
         HN     24 ASN  HB3     5.00  #   w 2     8058.0      cormajan2301
         HA     25 ASN  HN      3.70  #     2    56430.0      cormajan1554
         HB2    24 ASN  HD22    5.00  #   w 1     1972.0      cormajan2440
         HB2    30 HIS  QB      6.00  # m w 5      570.0*2    cormajan2650
         HB3    24 ASN  HD22    5.00  #   w 1     1156.0      cormajan2439
         HB3    30 HIS  HN      5.20  #   w 5     1446.0      cormajan2443
         HD22   30 HIS  QB      6.00  # m w 5     1600.5*2    cormajan2441
         HD22   32 LEU  QD2     6.00  #   w 5M    2790.0      cormajan2536
 25 ASN  
         HN     25 ASN  HA      4.90  #     2    14460.0      cormajan 861
         HN     25 ASN  HB2     5.00  #   w 2     5289.0      cormajan 864
         HN     25 ASN  HB3     5.00  #   w 2     8750.0      cormajan 859
         HN     26 VAL  HN      4.20  #     2    30540.0      cormajan1493
         HN     26 VAL  QG1     6.00  #   w 5M    1707.0      cormajan1496
         HA     25 ASN  HB2     3.60  #     2    62090.0      cormajan 862
         HA     25 ASN  HB3     3.70  #     2    60610.0      cormajan 863
         HA     26 VAL  HN      5.00  #     2    12750.0      cormajan1492
         HB2    25 ASN  HD21    5.00  #   w 1    10890.0      cormajan2424
         HB2    25 ASN  HD22    5.00  #   w 1     5385.0      cormajan2427
         HB2    26 VAL  HN      5.00  #   w 2     1821.0      cormajan2485
         HB3    25 ASN  HD21    4.60  #     1    18150.0      cormajan2423
         HB3    25 ASN  HD22    5.00  #   w 1     5843.0      cormajan2431
 26 VAL  
         HN     26 VAL  HA      4.50  #     2    21140.0      cormajan 642
         HN     26 VAL  HB      4.20  #     2    28490.0      cormajan1471
         HN     26 VAL  QG1     4.50 <#     1M   49160.0      cormajan 641
         HN     26 VAL  QG2     5.90 >#     1M   13090.0      cormajan 640
         HN     27 ILE  HN      3.70  #     2    60550.0      cormajan1484
         HA     26 VAL  HB      4.80  #     2    15820.0      cormajan1472
         HA     26 VAL  QG1     5.40 >#     1M   19920.0      cormajan 644
         HA     26 VAL  QG2     4.20 <#     1M   70940.0      cormajan 649
         HA     27 ILE  HN      5.00  #   w 2     3173.0      cormajan1489
         HB     26 VAL  QG2     4.40  #     1M   58910.0      cormajan1473
         HB     27 ILE  HN      5.00  #   w 2    11610.0      cormajan1487
         QG1    27 ILE  HN      6.00  #   w 5M   13210.0      cormajan1488
         QG1    27 ILE  QG1     7.00  # m w 5M    5360.0*2    cormajan2651
         QG2    60 ALA  QB      7.00  # m w 5M   25310.0      cormajan1921
 27 ILE  
         HN     27 ILE  HA      5.00  #   w 2     8154.0      cormajan1479
         HN     27 ILE  HB      3.70  #     2    55820.0      cormajan 720
         HN     27 ILE  QG2     6.00  #   w 1M    7561.0      cormajan1481
         HA     27 ILE  HB      4.00  #     2    37150.0      cormajan1482
         HA     27 ILE  QG2     4.40  #     1M   55640.0      cormajan1483
         HA     27 ILE  QG1     5.60  # i w 1     7540.0*2    cormajan1478
         HA     28 PRO  HD2     3.40 >#     5    42740.0      cormajan1503
         HA     28 PRO  HD3     2.70 <#     5   110200.0      cormajan1504
         HA     29 ASP- HN      5.00  #   w 3     5123.0      cormajan2483
         HB     27 ILE  QG2     3.40  #   s 1M  375200.0      cormajan 721
         HB     27 ILE  QG1     3.90  # m   1   187250.0*2    cormajan1477
         HB     28 PRO  HD2     5.20 >#   w 5      901.0      cormajan2612
         HB     28 PRO  HD3     5.20 <#   w 5     2951.0      cormajan1508
         HB     30 HIS  HN      5.00  #   w 3     4400.0      cormajan2107
         HB     30 HIS  QB      6.00  # m w 5     4138.5*2    cormajan2817
         QG2    28 PRO  HD2     6.00  #   w 5M   11740.0      cormajan1506
         QG2    29 ASP- HN      6.00  #   w 5M   15020.0      cormajan2404
         QG2    30 HIS  HN      6.00  #   w 5M   21350.0      cormajan1467
         QG2    30 HIS  QB      7.00  # m w 5M    6020.0*2    cormajan2106
         QG2    30 HIS  HD1     6.00  #   w 5M    8218.0      cormajan2405
         QG2    30 HIS  HD2     6.00  #   w 5M    4054.0      cormajan2408
         QG1    29 ASP- HN      6.00  # m w 5      483.0*2    cormajan2593
         QG1    30 HIS  HN      6.00  # m w 5      421.0*2    cormajan2594
 28 PRO  
         HA     28 PRO  HB2     3.30 <#     2   105200.0      cormajan  32
         HA     28 PRO  HB3     4.10 >#     2    33440.0      cormajan  33
         HA     28 PRO  QG      4.70  # i   1    33095.0*2    cormajan1497
         HA     28 PRO  HD2     5.00  #   w 1     9366.0      cormajan  31
         HA     29 ASP- HN      5.00  #   w 2    11570.0      cormajan1974
         HA     30 HIS  HN      5.00  #   w 3     4609.0      cormajan2109
         HB2    28 PRO  QG      4.10  # m   1   134100.0*2    cormajan  42
         HB2    28 PRO  HD2     5.00  #   w 1     4743.0      cormajan  38
         HB2    28 PRO  HD3     5.00  #   w 1     5555.0      cormajan1500
         HB3    28 PRO  HD2     4.10  #     1    35610.0      cormajan  37
         HB3    28 PRO  HD3     3.70  #     1    56080.0      cormajan  34
         QG     28 PRO  HD2     4.80 <# m   1    51400.0*2    cormajan  36
         QG     28 PRO  HD3     6.00 ># m w 1    11190.0*2    cormajan  44
         HD2    29 ASP- HN      5.20  #   w 5     7505.0      cormajan1973
 29 ASP- 
         HN     29 ASP- HA      3.60  #     2    63000.0      cormajan1965
         HN     29 ASP- HB2     5.00  #   w 2     9975.0      cormajan 221
         HN     29 ASP- HB3     5.00  #     2    12430.0      cormajan 220
         HN     30 HIS  HN      3.20  #     2   117400.0      cormajan1968
         HN     30 HIS  QB      6.00  # m w 2     3883.0*2    cormajan1969
         HA     29 ASP- HB2     3.70  #     2    60580.0      cormajan1963
         HA     29 ASP- HB3     4.20  #     2    31670.0      cormajan 224
         HA     30 HIS  HN      4.90  #     2    13190.0      cormajan1966
         HB2    40 PHE  CZ      7.00  # r   5     8400.0*2    cormajan2111
         HB3    30 HIS  QB      6.00  # m w 5     6475.0*2    cormajan1970
 30 HIS  
         HN     30 HIS  HA      5.00  #   w 2     6887.0      cormajan1509
         HN     30 HIS  QB      5.10  # i   2    21915.0*2    cormajan1511
         HN     30 HIS  HD2     5.00  #   w 1     2813.0      cormajan2315
         HN     31 THR  HN      5.00  #     2    12380.0      cormajan1959
         HN     31 THR  QG2     6.00  #   w 5M    5121.0      cormajan1962
         HA     30 HIS  QB      6.00  # m w 2     6450.0*2    cormajan1512
         HA     30 HIS  HD2     5.00  #   w 1     3981.0      cormajan2314
         HA     31 THR  HN      3.50  #     2    75920.0      cormajan1961
         HA     40 PHE  CG      6.10  # r   5    20045.0*2    cormajan2114
         HA     40 PHE  CZ      7.00  # r w 5     6630.0*2    cormajan2113
         QB     30 HIS  HD1     6.00  # m w 1     3375.0*2    cormajan2310
         QB     30 HIS  HD2     6.00  # m w 1     1982.0*2    cormajan2313
         QB     30 HIS  HE1     6.00  # m w 1     1097.0*2    cormajan2589
         HD1    30 HIS  HD2     5.00  #   w 1     1273.0      cormajan2311
         HD1    30 HIS  HE1     2.40  #   s 1   561500.0      cormajan2312
         HD2    40 PHE  HB2     5.20 >#   w 5     1638.0      cormajan2559
         HD2    40 PHE  HB3     5.20 <#   w 5     5887.0      cormajan2558
 31 THR  
         HN     31 THR  HA      5.00  #   w 2     3823.0      cormajan1562
         HN     31 THR  HB      5.00  #   w 2     3276.0      cormajan1560
         HN     31 THR  QG2     4.00  #     1M   88590.0      cormajan1575
         HN     31 THR  HG1     5.00  #   w 1    10260.0      cormajan1563
         HN     36 ALA  QB      5.30  #     5M   69020.0      cormajan1982
         HA     31 THR  HB      4.80  #     2    15760.0      cormajan1568
         HA     31 THR  QG2     3.90  #     1M  100900.0      cormajan1573
         HA     31 THR  HG1     3.80  #     1    47990.0      cormajan1569
         HA     32 LEU  HN      3.20  #     2   119500.0      cormajan1955
         HA     33 GLN  HN      5.00  #   w 3    25400.0      cormajan1216
         HB     31 THR  QG2     4.20  #     1M   70030.0      cormajan1571
         HB     31 THR  HG1     5.00  #   w 1     2642.0      cormajan1565
         HB     32 LEU  HN      4.60  #     2    18340.0      cormajan1954
         HB     33 GLN  HN      5.00  #   w 3     1154.0      cormajan1985
         HB     33 GLN  HG2     5.20  #   w 5      896.0      cormajan2653
         QG2    31 THR  HG1     4.30  #     1M   60190.0      cormajan1566
         QG2    32 LEU  HN      6.00  #   w 5M   12870.0      cormajan1958
         QG2    33 GLN  HN      6.00  #   w 5M    3036.0      cormajan1978
         HG1    33 GLN  HN      4.10  #     5    18490.0      cormajan1221
         HG1    33 GLN  QB      5.90  # m   5     9360.0*2    cormajan1220
         HG1    33 GLN  HG2     3.60 <#     5    31480.0      cormajan1222
         HG1    33 GLN  HG3     5.20 >#   w 5     6994.0      cormajan1223
         HG1    36 ALA  QB      6.00  #   w 5M   22890.0      cormajan1983
 32 LEU  
         HN     32 LEU  HA      4.90  #     2    13320.0      cormajan1936
         HN     32 LEU  QB      5.60  # i w 2     4579.5*2    cormajan1946
         HN     32 LEU  HG      4.80  #     1    15250.0      cormajan1938
         HN     33 GLN  HN      4.20  #     2    30270.0      cormajan1976
         HN     33 GLN  HG2     5.20  #   w 5     2452.0      cormajan1977
         HA     32 LEU  QB      5.30  # m   2    26695.0*2    cormajan1944
         HA     32 LEU  HG      4.00  #     1    37460.0      cormajan1945
         HA     33 GLN  HG3     4.30  #     5    15380.0      cormajan2503
         HA     37 ILE  QG1     4.50  # m   5    35220.0*2    cormajan1987
         HA     37 ILE  QD1     6.00  #   w 5M   40150.0      cormajan1986
         HA     80 VAL  HB      5.20  #   w 5     4894.0      cormajan2115
         QB     32 LEU  HG      4.60  # m   1    69600.0*2    cormajan1943
         QB     32 LEU  QD1     6.00  # m   1M   30590.0*2    cormajan1939
         QB     89 TRP  HD1     6.00  # m w 5     3377.0*2    cormajan2117
         QB     89 TRP  HZ2     5.20  # m   5    17845.0*2    cormajan1185
         QB     89 TRP  HH2     6.00  # m w 5     3126.0*2    cormajan1187
         HG     32 LEU  QD1     4.30 <#     1M   61820.0      cormajan1940
         HG     32 LEU  QD2     5.20 >#     1M   24170.0      cormajan1941
         HG     33 GLN  HN      5.20  #   w 5     3039.0      cormajan1980
         HG     89 TRP  HZ2     4.10  #     5    19920.0      cormajan1193
         QD1    89 TRP  HZ2     6.00  #   w 5M   11910.0      cormajan2766
 33 GLN  
         HN     33 GLN  HA      3.80  #     2    51970.0      cormajan1134
         HN     33 GLN  QB      4.70  # i   2    35750.0*2    cormajan 621
         HN     33 GLN  HG2     3.80 <#     1    53000.0      cormajan 619
         HN     33 GLN  HG3     4.50 >#     1    20840.0      cormajan 620
         HN     34 LYS+ HN      5.00  #   w 2     5115.0      cormajan1145
         HN     36 ALA  QB      4.50  #     3M   33530.0      cormajan1243
         HN     37 ILE  HN      5.00  #   w 3     1526.0      cormajan2118
         HN     37 ILE  QG1     6.00  # m w 5      720.0*2    cormajan2545
         HN     37 ILE  QD1     6.00  #   w 5M    1622.0      cormajan2547
         HA     33 GLN  QB      5.30  # m   2    26675.0*2    cormajan1137
         HA     33 GLN  HG2     4.70  #     1    16340.0      cormajan1135
         HA     33 GLN  HG3     4.40  #     1    25160.0      cormajan1136
         HA     33 GLN  HE22    5.00  #   w 1     2725.0      cormajan2350
         HA     34 LYS+ HN      3.40  #     2    89620.0      cormajan1142
         HA     84 ALA  HA      5.00  #   w 4     5931.0      cormajan2121
         HA     89 TRP  HD1     4.30  #     5    16660.0      cormajan1183
         HA     89 TRP  HE1     4.00  #     5    22230.0      cormajan1177
         QB     33 GLN  HG2     4.70  # m   1    54950.0*2    cormajan 623
         QB     33 GLN  HG3     4.70  # m   1    61100.0*2    cormajan 629
         QB     33 GLN  HE21    6.00  # m w 1     2384.0*2    cormajan2348
         QB     34 LYS+ HN      6.00  # m w 2     9355.0*2    cormajan2654
         QB     35 ALA  HN      6.00  # m w 3     3184.5*2    cormajan2120
         QB     36 ALA  HN      6.00  # m w 3    12340.0*2    cormajan1246
         QB     89 TRP  HD1     6.00  # m w 5      674.5*2    cormajan2657
         QB     89 TRP  HE1     5.80  # m   5    10145.0*2    cormajan1178
         HG2    33 GLN  HE21    4.60  #     1    18120.0      cormajan2347
         HG2    33 GLN  HE22    5.00  #   w 1     6075.0      cormajan2353
         HG2    34 LYS+ HN      5.00 >#     5     8796.0      cormajan1143
         HG2    35 ALA  HN      5.20  #   w 5     1284.0      cormajan2659
         HG2    36 ALA  HN      5.20 >#   w 5      966.0      cormajan2502
         HG2    89 TRP  HD1     4.30  #     5    15250.0      cormajan1184
         HG2    89 TRP  HE1     5.20 >#   w 5      832.0      cormajan1182
         HG3    34 LYS+ HN      4.10 <#     5    20060.0      cormajan1147
         HG3    36 ALA  HN      4.90 <#     5     9606.0      cormajan1245
         HG3    89 TRP  HE1     5.20 <#   w 5     2401.0      cormajan1181
         HE21   89 TRP  HD1     4.30  #     5    16620.0      cormajan2354
 34 LYS+ 
         HN     34 LYS+ HA      4.10  #     2    35440.0      cormajan 276
         HN     34 LYS+ HB2     3.70  #     2    55590.0      cormajan 275
         HN     34 LYS+ HB3     3.70  #     2    58610.0      cormajan 272
         HN     34 LYS+ HG2     5.00  #   w 1     5098.0      cormajan 278
         HN     34 LYS+ HG3     5.00  #   w 1     6943.0      cormajan 277
         HN     34 LYS+ HD2     4.80 <#     1    15810.0      cormajan 274
         HN     34 LYS+ HD3     5.00 >#   w 1     3430.0      cormajan 273
         HN     34 LYS+ HE3     5.00  #   w 1     3269.0      cormajan 786
         HN     35 ALA  HN      4.30  #     2    25360.0      cormajan2318
         HN     37 ILE  HN      5.00  #   w 3     1247.0      cormajan2575
         HN     37 ILE  QG1     6.00  # m w 5     1908.5*2    cormajan2320
         HN     84 ALA  HA      4.30  #     4    13090.0      cormajan1011
         HN     84 ALA  QB      5.80  #     5M   48040.0      cormajan1009
         HA     34 LYS+ HB2     3.80  #     2    48440.0      cormajan  79
         HA     34 LYS+ HB3     3.90  #     2    42060.0      cormajan  54
         HA     34 LYS+ HG2     4.60 >#     1    19660.0      cormajan  53
         HA     34 LYS+ HG3     3.90 <#     1    44200.0      cormajan  89
         HA     34 LYS+ HD2     4.90  #     1    14520.0      cormajan  56
         HA     34 LYS+ HE2     4.50  #     1    22300.0      cormajan1133
         HA     34 LYS+ HE3     4.40  #     1    23800.0      cormajan2500
         HA     36 ALA  HN      5.00  #   w 3     3420.0      cormajan2122
         HA     37 ILE  HB      5.00  #   w 3    24060.0      cormajan2123
         HA     37 ILE  QG1     6.00  # m w 5     2832.5*2    cormajan2543
         HA     38 GLU- HN      5.00  #   w 3     6397.0      cormajan2125
         HA     45 PHE  CG      7.00  # r w 5     7620.0*2    cormajan2133
         HA     45 PHE  CZ      7.00  # r w 5     3889.0*2    cormajan2131
         HA     84 ALA  QB      5.40  #     5M   65240.0      cormajan1251
         HB2    34 LYS+ HG2     3.80  #     1    51960.0      cormajan  73
         HB2    34 LYS+ HG3     4.30  #     1    26320.0      cormajan  86
         HB2    34 LYS+ HD3     3.20  #     1   129900.0      cormajan  69
         HB2    45 PHE  HZ      5.20  #   w 5     3911.0      cormajan2487
         HB3    34 LYS+ HG2     3.20  #     1   113800.0      cormajan  64
         HB3    34 LYS+ HG3     3.70  #     1    58080.0      cormajan  83
         HB3    34 LYS+ HD2     3.50  #     1    80200.0      cormajan  71
         HB3    34 LYS+ HE3     5.00  #   w 1     4200.0      cormajan  55
         HB3    36 ALA  HN      5.00  #   w 3     2904.0      cormajan2411
         HB3    45 PHE  CZ      7.00  # r w 5     2481.5*2    cormajan2410
         HB3    45 PHE  HZ      5.20  #   w 5     2590.0      cormajan2413
         HG2    34 LYS+ HD2     3.80  #     1    53430.0      cormajan  62
         HG2    34 LYS+ HD3     4.10  #     1    34040.0      cormajan  63
         HG2    34 LYS+ HE2     4.60  #     1    18220.0      cormajan  52
         HG2    34 LYS+ HE3     4.40  #     1    23780.0      cormajan  51
         HG2    35 ALA  HN      5.00  #     5     8421.0      cormajan2319
         HG2    45 PHE  CZ      7.00 ># r w 5     1525.0*2    cormajan2738
         HG3    34 LYS+ HD2     4.00  #     1    36810.0      cormajan  85
         HG3    34 LYS+ HD3     4.40  #     1    23440.0      cormajan  84
         HG3    34 LYS+ HE2     5.00  #     1    12680.0      cormajan  88
         HG3    34 LYS+ HE3     4.90  #     1    14520.0      cormajan  87
         HG3    38 GLU- HG3     5.20  #   w 5      898.0      cormajan2127
         HG3    38 GLU- HG2     5.20  #   w 5     2519.0      cormajan2126
         HG3    45 PHE  HB3     5.20  #   w 5     1553.0      cormajan2129
         HG3    45 PHE  CG      7.00  # r w 5     3325.5*2    cormajan2414
         HG3    45 PHE  CZ      7.00 <# r w 5     3415.0*2    cormajan2136
         HG3    45 PHE  HZ      5.20  #   w 5     2736.0      cormajan2135
         HD2    34 LYS+ HE2     4.70  #     1    17970.0      cormajan  78
         HD2    34 LYS+ HE3     4.20  #     1    31440.0      cormajan  75
         HD2    45 PHE  CZ      6.80  # r   5    10305.0*2    cormajan2768
         HD3    34 LYS+ HE2     5.00  #   w 1     8186.0      cormajan  77
         HD3    45 PHE  CZ      7.00  # r w 5     5590.0*2    cormajan2138
         HD3    45 PHE  HZ      5.20  #   w 5     2627.0      cormajan2139
         HD3    85 ALA  HA      4.00  #     5    22180.0      cormajan1253
         HE3    45 PHE  CZ      7.00  # r w 5      455.0*2    cormajan2770
 35 ALA  
         HN     35 ALA  HA      4.10  #     2    32650.0      cormajan 165
         HN     35 ALA  QB      3.40  #   s 2M  132200.0      cormajan 166
         HN     36 ALA  HN      4.20  #     2    28800.0      cormajan 869
         HN     38 GLU- HN      5.00  #   w 3    11990.0      cormajan2141
         HA     35 ALA  QB      3.80  #     2M   62350.0      cormajan 113
         HA     38 GLU- HN      5.00  #   w 3    12180.0      cormajan1254
         HA     38 GLU- HB2     5.00 <#   w 3    24010.0      cormajan1256
         HA     38 GLU- HB3     5.00 >#   w 3    11330.0      cormajan2143
         QB     36 ALA  HA      6.00  #   w 2M    2632.0      cormajan2579
 36 ALA  
         HN     36 ALA  HA      3.90  #     2    44370.0      cormajan 230
         HN     36 ALA  QB      3.50  #     2M   90570.0      cormajan 229
         HN     37 ILE  HN      3.60  #     2    65220.0      cormajan 871
         HN     39 GLN  HN      5.00  #   w 3     4711.0      cormajan2144
         HA     36 ALA  QB      3.40  #   s 2M  114700.0      cormajan 111
         HA     37 ILE  HN      5.00  #   w 2     6269.0      cormajan 872
         HA     39 GLN  HN      5.00  #   w 3    12990.0      cormajan1258
         HA     39 GLN  HG3     3.80  #     5    27440.0      cormajan2146
         HA     40 PHE  CG      6.80  # r   5    10650.0*2    cormajan1264
         HA     40 PHE  CZ      7.00  # r w 5     4730.5*2    cormajan1263
         QB     37 ILE  HN      4.00  #     2M   44340.0      cormajan 656
         QB     37 ILE  HA      5.10  #     2M   13530.0      cormajan 874
         QB     40 PHE  CG      8.00  # r w 5M   25690.0*2    cormajan1260
         QB     40 PHE  CZ      8.00  # r w 5M   16350.0*2    cormajan1259
 37 ILE  
         HN     37 ILE  HA      4.10  #     2    32500.0      cormajan 411
         HN     37 ILE  HB      3.30  #     2    95130.0      cormajan 410
         HN     37 ILE  QG2     6.00  #   w 1M   10700.0      cormajan 409
         HN     37 ILE  QG1     6.00  # m w 1     3814.0*2    cormajan 408
         HN     37 ILE  QD1     4.80  #     1M   34580.0      cormajan 788
         HN     38 GLU- HN      4.30  #     2    26060.0      cormajan 878
         HN     39 GLN  HN      5.00  #   w 3     1468.0      cormajan2147
         HA     37 ILE  HB      4.50  #     2    21560.0      cormajan 417
         HA     37 ILE  QG2     4.60  #     1M   46240.0      cormajan 414
         HA     37 ILE  QG1     4.80  # i   1    31615.0*2    cormajan 425
         HA     37 ILE  QD1     5.00  #     1M   28510.0      cormajan 790
         HA     38 GLU- HN      4.90  #     2    14510.0      cormajan 875
         HA     40 PHE  HB2     5.00  #   w 3     1269.0      cormajan2662
         HA     41 LEU  HN      5.00  #   w 3    29150.0      cormajan1267
         HA     41 LEU  HB3     5.00  #   w 3     6060.0      cormajan1269
         HA     41 LEU  HG      5.20  #   w 5     5257.0      cormajan2151
         HB     37 ILE  QG2     4.00  #     1M   86540.0      cormajan 418
         HB     37 ILE  QG1     4.40  # m   1    90900.0*2    cormajan 419
         HB     38 GLU- HN      4.00  #     2    36970.0      cormajan2505
         HB     45 PHE  CG      6.00  # r   5    22195.0*2    cormajan1282
         HB     45 PHE  CZ      7.00  # r w 5     1786.0*2    cormajan1679
         HB     84 ALA  QB      6.00  #   w 5M   21290.0      cormajan1293
         QG2    37 ILE  QG1     5.00  # m   1M   90950.0*2    cormajan 427
         QG2    37 ILE  QD1     5.60  # m   1M   42960.0      cormajan 791
         QG2    38 GLU- HN      6.00  #     5M   41860.0      cormajan 879
         QG2    41 LEU  HN      6.00  #   w 5M   10300.0      cormajan1270
         QG2    41 LEU  HB2     5.60  #     5M   54660.0      cormajan1274
         QG2    41 LEU  HB3     6.00  #     5M   42160.0      cormajan1273
         QG2    45 PHE  HN      6.00  #   w 5M    7297.0      cormajan1289
         QG2    45 PHE  CG      7.40  # r   5M   62350.0*2    cormajan1280
         QG1    37 ILE  QD1     4.40  # m s 1M  232550.0*2    cormajan 794
         QG1    41 LEU  QD2     7.00  # m w 5M   38870.0*2    cormajan2772
         QG1    45 PHE  CG      7.20  # mr  5    17027.5*2*2  cormajan1283
         QG1    45 PHE  CZ      7.40  # mr  5    14340.0*2*2  cormajan1677
         QG1    45 PHE  HZ      6.00  # m w 5     3527.5*2    cormajan1678
         QG1    84 ALA  QB      7.00  # m w 5M   39420.0*2    cormajan2152
         QD1    41 LEU  HG      5.50  #     5M   58770.0      cormajan2149
         QD1    45 PHE  CG      8.00  # r w 5M    3187.0*2    cormajan1281
         QD1    80 VAL  QG2     7.00  # m w 5M    2740.0      cormajan1291
 38 GLU- 
         HN     38 GLU- HA      3.90  #     2    43800.0      cormajan 197
         HN     38 GLU- HB2     3.70 <#     2    61290.0      cormajan 194
         HN     38 GLU- HB3     4.50 >#     2    20270.0      cormajan 193
         HN     38 GLU- HG3     3.70  #     1    56620.0      cormajan 283
         HN     38 GLU- HG2     3.80  #     1    52140.0      cormajan 195
         HN     39 GLN  HN      3.90  #     2    41370.0      cormajan 881
         HN     45 PHE  HB2     3.70 <#     5    29910.0      cormajan2421
         HN     45 PHE  HB3     5.20 >#   w 5     4802.0      cormajan2155
         HN     45 PHE  CG      7.00  # r w 5     4174.5*2    cormajan2154
         HA     38 GLU- HB2     4.00  #     2    38650.0      cormajan 199
         HA     38 GLU- HB3     3.90  #     2    43650.0      cormajan 129
         HA     38 GLU- HG3     5.00 >#   w 1     1372.0      cormajan 117
         HA     38 GLU- HG2     4.20 <#     1    30870.0      cormajan 121
         HA     39 GLN  HN      5.00  #   w 2     4230.0      cormajan 883
         HA     45 PHE  HN      3.70  #     4    28360.0      cormajan1306
         HA     45 PHE  HB2     5.20  #   w 5     5152.0      cormajan1307
         HB2    39 GLN  HN      4.30 <#     2    27720.0      cormajan 885
         HB3    38 GLU- HG3     3.30  #     1    96170.0      cormajan 128
         HB3    38 GLU- HG2     3.60  #     1    66400.0      cormajan 127
         HB3    39 GLN  HN      5.00 >#   w 2     7336.0      cormajan 887
         HG3    45 PHE  HB3     4.40  #     5    14370.0      cormajan1295
         HG2    45 PHE  HN      5.20  #   w 5     4836.0      cormajan2328
         HG2    45 PHE  HB2     2.70  #     5   106900.0      cormajan2329
         HG2    45 PHE  HB3     4.30  #     5    16380.0      cormajan1296
 39 GLN  
         HN     39 GLN  HA      4.30  #     2    27040.0      cormajan 386
         HN     39 GLN  QB      5.20  # i   2    19150.0*2    cormajan 384
         HN     39 GLN  HG2     4.70 >#     1    17270.0      cormajan 388
         HN     39 GLN  HG3     3.60 <#     1    63190.0      cormajan 385
         HN     40 PHE  HN      4.00  #     2    40520.0      cormajan 895
         HA     39 GLN  QB      5.80  # m   2    15855.0*2    cormajan 394
         HA     39 GLN  HG2     4.90 >#     1    14600.0      cormajan 391
         HA     39 GLN  HG3     3.40 <#     1    86380.0      cormajan 395
         HA     40 PHE  HN      5.00  #   w 2     6080.0      cormajan 893
         QB     39 GLN  HG2     4.70  # m   1    57850.0*2    cormajan 400
         QB     39 GLN  HG3     4.40  # m   1    85350.0*2    cormajan 397
         QB     40 PHE  HN      6.00  # m w 2    10655.0*2    cormajan 891
         QB     40 PHE  CG      8.00  # mrw 5     3450.0*2*2  cormajan 800
         QB     40 PHE  CZ      8.00  # mrw 5      745.5*2*2  cormajan 795
         HG2    40 PHE  HN      3.00 <#     5    66990.0      cormajan 556
         HG2    40 PHE  CG      6.90  # r   5     9700.0*2    cormajan 798
         HG2    40 PHE  CZ      7.00 ># r w 5     1241.5*2    cormajan 801
         HG2    40 PHE  HZ      5.20 >#   w 5     2682.0      cormajan 908
         HG3    40 PHE  HN      3.70 >#     5    29100.0      cormajan 892
         HG3    40 PHE  CG      7.00  # r w 5     8270.0*2    cormajan 799
         HG3    40 PHE  CZ      7.00 <# r w 5     6265.0*2    cormajan 796
         HG3    40 PHE  HZ      5.20 <#   w 5     6530.0      cormajan 906
 40 PHE  
         HN     40 PHE  HA      4.50  #     2    22080.0      cormajan 890
         HN     40 PHE  HB2     4.00  #     2    37730.0      cormajan 808
         HN     40 PHE  HB3     4.00  #     2    39610.0      cormajan 889
         HN     40 PHE  CG      7.00  # r w 1     5150.0*2    cormajan1276
         HN     40 PHE  CZ      6.00  # m w 1     3430.5*2    cormajan1277
         HN     41 LEU  HN      3.50  #     2    74700.0      cormajan 910
         HA     40 PHE  HB2     4.70  #     2    17490.0      cormajan 809
         HA     40 PHE  HB3     4.10  #     2    32860.0      cormajan 815
         HA     40 PHE  CG      4.70  # m   1    59750.0*2    cormajan 902
         HA     40 PHE  CZ      5.60  # i w 1    10625.0*2    cormajan 901
         HA     41 LEU  HN      5.00  #   w 2     6279.0      cormajan 911
         HB2    40 PHE  CG      5.90 <# r   1    43765.0*2    cormajan 228
         HB2    40 PHE  CZ      6.90 <# r   1    14170.0*2    cormajan 903
         HB2    41 LEU  HN      5.00  #   w 2     4957.0      cormajan 912
         HB3    40 PHE  CG      6.50 ># r   1    21560.0*2    cormajan 899
         HB3    40 PHE  CZ      7.00 ># r w 1     5490.0*2    cormajan 904
 41 LEU  
         HN     41 LEU  HA      4.20  #     2    29920.0      cormajan 591
         HN     41 LEU  HB2     3.70  #     2    56940.0      cormajan 573
         HN     41 LEU  HB3     3.70  #     2    59770.0      cormajan 581
         HN     41 LEU  HG      5.00  #   w 1     7043.0      cormajan 565
         HN     41 LEU  QD1     5.80  #     1M   13530.0      cormajan 596
         HN     41 LEU  QD2     6.00  #   w 1M    8963.0      cormajan 816
         HN     42 ASP- HN      5.00  #   w 2     4415.0      cormajan 918
         HN     44 GLY  HN      5.00  #   w 3    11360.0      cormajan2157
         HA     41 LEU  HB2     3.80 <#     2    48540.0      cormajan 587
         HA     41 LEU  HB3     4.60 >#     2    19740.0      cormajan 590
         HA     41 LEU  HG      5.00  #   w 1     8369.0      cormajan 586
         HA     41 LEU  QD1     5.40 >#     1M   20800.0      cormajan 589
         HA     41 LEU  QD2     4.40 <#     1M   58520.0      cormajan 588
         HA     42 ASP- HN      3.00  #     2   178400.0      cormajan 916
         HB2    41 LEU  HG      3.50  #     1    80180.0      cormajan 570
         HB2    41 LEU  QD1     4.50  #     1M   48350.0      cormajan 578
         HB2    41 LEU  QD2     3.40  #   s 1M  229900.0      cormajan 571
         HB2    42 ASP- HN      5.00  #     2    12500.0      cormajan 913
         HB3    41 LEU  HG      3.20  #     1   114800.0      cormajan 566
         HB3    41 LEU  QD1     4.40  #     1M   55040.0      cormajan 582
         HB3    41 LEU  QD2     4.30  #     1M   66360.0      cormajan 574
         HB3    42 ASP- HN      5.00  #   w 2     6274.0      cormajan 915
         HG     41 LEU  QD1     3.90  #     1M  104700.0      cormajan 567
         HG     41 LEU  QD2     3.60  #     1M  145400.0      cormajan 569
         HG     44 GLY  HN      4.40  #     5    14650.0      cormajan1308
         HG     49 ALA  QB      4.70  #     5M  115500.0      cormajan1310
         HG     50 ILE  HN      4.90  #     5     9727.0      cormajan2160
         HG     53 GLN  HE22    5.00  #     5     8600.0      cormajan2469
         QD1    42 ASP- HN      6.00  #   w 5M   15240.0      cormajan2325
         QD1    44 GLY  HN      6.00  #   w 5M    2154.0      cormajan2666
         QD1    49 ALA  QB      6.20  # m   5M   73890.0      cormajan2667
         QD1    53 GLN  HE21    6.00  #   w 5M   27440.0      cormajan2773
         QD2    42 ASP- HN      6.00  #   w 5M   24370.0      cormajan 914
         QD2    50 ILE  HA      6.00  #   w 5M    2439.0      cormajan2775
         QD2    53 GLN  HB2     6.00  #   w 5M    6506.0      cormajan2453
         QD2    53 GLN  HE22    6.00  #   w 5M    1323.0      cormajan2669
 42 ASP- 
         HN     42 ASP- HA      3.80  #     2    46980.0      cormajan 141
         HN     42 ASP- QB      4.50  # i   2    45120.0*2    cormajan 140
         HN     43 GLY  HN      5.00  #   w 2    10090.0      cormajan 923
         HA     42 ASP- QB      4.70  # i   2    35890.0*2    cormajan 817
         HA     43 GLY  HN      3.50  #     2    77390.0      cormajan2671
         QB     43 GLY  HN      6.00  # m w 2    10470.0*2    cormajan 924
         QB     58 LYS+ QZ      7.00  # mmw 5     3842.5*2*2  cormajan2564
 43 GLY  
         HN     43 GLY  HA1     3.80  #     2    47990.0      cormajan 438
         HN     43 GLY  HA2     3.50  #     2    73900.0      cormajan 437
         HN     44 GLY  HN      3.60  #     2    63470.0      cormajan 929
         HN     44 GLY  HA2     5.00  #   w 2     1889.0      cormajan 931
         HN     49 ALA  QB      6.00  #   w 5M    3668.0      cormajan2512
         HA1    44 GLY  HN      4.30  #     2    25690.0      cormajan 928
         HA1    49 ALA  QB      6.00 >#   w 5M   15780.0      cormajan1325
         HA2    44 GLY  HN      4.30  #     2    27130.0      cormajan 927
         HA2    49 ALA  QB      5.20 <#     5M   72670.0      cormajan1645
 44 GLY  
         HN     44 GLY  HA2     3.80  #     2    53290.0      cormajan 242
         HN     44 GLY  HA1     3.60  #     2    69950.0      cormajan 241
         HN     45 PHE  HN      5.00  #   w 2     4393.0      cormajan 933
         HN     49 ALA  QB      5.90  #     5M   44870.0      cormajan1326
         HA2    46 ASN  HD21    5.20  #   w 5     3658.0      cormajan2161
         HA2    46 ASN  HD22    5.20  #   w 5     5377.0      cormajan2162
         HA1    45 PHE  HN      3.90  #     2    44840.0      cormajan2375
         HA1    46 ASN  HD21    5.20  #   w 5     2461.0      cormajan2436
 45 PHE  
         HN     45 PHE  HB2     4.00 >#     2    37170.0      cormajan 162
         HN     45 PHE  HB3     3.50 <#     2    78150.0      cormajan 159
         HN     46 ASN  HN      5.00  #   w 2    10570.0      cormajan 960
         HN     46 ASN  HD21    5.20 <#   w 5     4116.0      cormajan1888
         HN     46 ASN  HD22    5.20 >#   w 5     2044.0      cormajan2435
         HB2    45 PHE  CG      6.20  # r   1    31390.0*2    cormajan 820
         HB3    45 PHE  CG      6.30  # r   1    25875.0*2    cormajan 822
         HB3    45 PHE  CZ      7.00  # r w 1      737.0*2    cormajan1288
         HB3    46 ASN  HN      5.00  #     2    12760.0      cormajan 964
         CG     45 PHE  CZ      7.70  # rr  1    58125.0*2*2  cormajan   7
         CG     45 PHE  HZ      7.00  # r w 1     9575.0*2    cormajan   5
         CG     81 TYR  HA      7.00  # r w 5      951.0*2    cormajan2572
         CG     81 TYR  CG      9.00  # rrw 5     1392.0*2*2  cormajan2339
         CG     81 TYR  CZ      9.00  # rrw 5     1282.0*2*2  cormajan2335
         CZ     45 PHE  HZ      5.30  # r   1   101450.0*2    cormajan   4
         CZ     81 TYR  HA      6.40  # r   5    14475.0*2    cormajan1605
         CZ     81 TYR  CG      9.00  # rrw 5     2152.2*2*2  cormajan2337
         CZ     81 TYR  CZ      9.00  # rrw 5     2301.0*2*2  cormajan2341
         CZ     84 ALA  QB      8.00  # r   5M   41315.0*2    cormajan1328
         CZ     85 ALA  HN      7.00  # r w 5     3403.5*2    cormajan 854
         CZ     85 ALA  HA      7.00  # r w 5     3505.5*2    cormajan 856
         CZ     85 ALA  QB      8.00  # r w 5M   11370.0*2    cormajan1332
         CZ     89 TRP  HE1     7.00  # r w 5      184.5*2    cormajan2734
         HZ     81 TYR  HA      4.10  #     5    19730.0      cormajan1606
         HZ     81 TYR  CZ      7.00  # r w 5     2210.5*2    cormajan2489
         HZ     84 ALA  QB      5.50  #     5M   60790.0      cormajan1329
         HZ     85 ALA  HN      3.40  #     5    40750.0      cormajan 853
         HZ     85 ALA  HA      4.20  #     5    17820.0      cormajan 857
         HZ     85 ALA  QB      4.70  #     5M  113800.0      cormajan1333
 46 ASN  
         HN     46 ASN  HA      4.30  #     2    27480.0      cormajan 653
         HN     46 ASN  HB2     5.00 >#   w 2     9539.0      cormajan 652
         HN     46 ASN  HB3     4.40 <#     2    23960.0      cormajan 651
         HN     46 ASN  HD21    3.80  #     1    52080.0      cormajan 953
         HN     46 ASN  HD22    4.30  #     1    26620.0      cormajan 955
         HN     47 ILE  HN      5.00  #   w 2     5418.0      cormajan 974
         HN     49 ALA  QB      4.60  #     3M   31140.0      cormajan2169
         HN     50 ILE  HB      5.00  #   w 3     7336.0      cormajan2172
         HN     81 TYR  CG      7.00  # r w 5      249.0*2    cormajan2174
         HN     81 TYR  CZ      7.00  # r w 5     1247.5*2    cormajan2175
         HA     46 ASN  HB2     3.50  #     2    78860.0      cormajan 957
         HA     46 ASN  HB3     3.90  #     2    45950.0      cormajan 937
         HA     46 ASN  HD21    5.00 >#   w 1     8010.0      cormajan 946
         HA     46 ASN  HD22    4.40 <#     1    25240.0      cormajan 949
         HA     47 ILE  HN      3.30  #     2   110300.0      cormajan 971
         HA     81 TYR  CG      7.00  # r w 5     4745.5*2    cormajan2176
         HA     81 TYR  CZ      5.80  # r   5    26210.0*2    cormajan2177
         HB2    46 ASN  HD21    3.50  #     1    76070.0      cormajan 947
         HB2    46 ASN  HD22    4.20  #     1    29180.0      cormajan 943
         HB2    47 ILE  HN      4.80 >#     2    15370.0      cormajan 972
         HB2    48 GLU- HN      5.00 >#   w 3     7951.0      cormajan2164
         HB3    46 ASN  HD21    4.20  #     1    30160.0      cormajan 948
         HB3    46 ASN  HD22    5.00  #   w 1    10000.0      cormajan 938
         HB3    47 ILE  HN      4.10 <#     2    33900.0      cormajan 969
         HB3    47 ILE  HA      4.80  #     2    15770.0      cormajan 976
         HB3    48 GLU- HN      5.00 <#   w 3    20750.0      cormajan2163
         HB3    49 ALA  HN      5.00  #     3    38320.0      cormajan2170
         HB3    50 ILE  HN      5.00  #   w 3     3749.0      cormajan2173
         HD21   47 ILE  HN      5.20  #   w 5     2446.0      cormajan2333
 47 ILE  
         HN     47 ILE  HA      3.70  #     2    56820.0      cormajan 475
         HN     47 ILE  HB      3.50  #     2    81560.0      cormajan 462
         HN     47 ILE  QG2     5.40  #     1M   19390.0      cormajan 674
         HN     47 ILE  QG1     6.00  # m   1    12325.0*2    cormajan 461
         HN     47 ILE  QD1     6.00  #   w 1M   10350.0      cormajan 477
         HN     81 TYR  CG      7.00  # r w 5     1901.0*2    cormajan1356
         HN     81 TYR  CZ      7.00  # r w 5     4378.0*2    cormajan1357
         HA     47 ILE  HB      4.50  #     2    20860.0      cormajan 476
         HA     47 ILE  QG2     6.00  #   w 1M    4912.0      cormajan 675
         HA     47 ILE  QG1     4.60  # i   1    39215.0*2    cormajan 465
         HA     47 ILE  QD1     4.50  #     1M   47560.0      cormajan 478
         HA     49 ALA  HN      5.00  #   w 3     4787.0      cormajan2180
         HA     50 ILE  HN      5.00  #   w 3    14490.0      cormajan1634
         HA     50 ILE  HB      5.00  #   w 3     2995.0      cormajan1636
         HA     50 ILE  QG2     6.00  #     5M   40960.0      cormajan1884
         HA     50 ILE  QG1     5.60  # m   5    12410.0*2    cormajan1638
         HA     51 VAL  HN      5.00  #   w 3    15260.0      cormajan1394
         HA     77 ALA  QB      6.00  #   w 5M    7085.0      cormajan2182
         HA     81 TYR  CG      7.00  # r w 5     3484.0*2    cormajan1350
         HB     47 ILE  QG2     4.30  #     1M   65780.0      cormajan 968
         HB     47 ILE  QG1     5.60  # m   1    19905.0*2    cormajan 467
         HB     47 ILE  QD1     5.20  #     1M   23840.0      cormajan 967
         HB     48 GLU- HN      4.10  #     2    35410.0      cormajan 984
         QG2    47 ILE  QG1     5.00  # m   1M   95250.0*2    cormajan 676
         QG2    47 ILE  QD1     6.00  # m   1M   29580.0      cormajan 677
         QG2    48 GLU- HN      6.00  #   w 5M    4758.0      cormajan 986
         QG2    51 VAL  HN      6.00  #   w 5M    1087.0      cormajan2511
         QG2    81 TYR  CG      8.00  # r w 5M    2415.5*2    cormajan1349
         QG2    81 TYR  CZ      8.00  # r w 5M     726.0*2    cormajan2184
         QG1    47 ILE  QD1     4.70  # m   1M  134850.0*2    cormajan 469
         QG1    48 GLU- HN      5.10  # m   5    18860.0*2    cormajan 982
         QG1    48 GLU- HG2     6.00 ># m w 5     1494.0*2    cormajan2674
         QG1    48 GLU- HG3     4.50 <# m   5    38810.0*2    cormajan 989
         QG1    51 VAL  HA      5.80  # m   5    10095.0*2    cormajan2181
         QG1    74 ALA  HA      6.00  # m w 5     2478.5*2    cormajan1762
         QG1    78 ALA  HN      6.00  # m w 5     1976.5*2    cormajan2183
         QD1    77 ALA  QB      7.00  # m w 5M   19110.0      cormajan1736
         QD1    78 ALA  HN      6.00  #   w 5M    2808.0      cormajan2334
         QD1    78 ALA  HA      5.70  #     5M   51680.0      cormajan1749
         QD1    78 ALA  QB      7.00  # m w 5M   31300.0      cormajan1748
         QD1    81 TYR  HN      6.00  #   w 5M    6574.0      cormajan1641
         QD1    81 TYR  HB2     6.00  #   w 5M   17480.0      cormajan1644
         QD1    81 TYR  HB3     6.00  #   w 5M   17620.0      cormajan1639
         QD1    81 TYR  CG      8.00  # r w 5M    9750.0*2    cormajan1348
 48 GLU- 
         HN     48 GLU- HA      3.80  #     2    52930.0      cormajan 153
         HN     48 GLU- HB2     3.50 <#     2    77530.0      cormajan 150
         HN     48 GLU- HB3     4.40 >#     2    24710.0      cormajan 149
         HN     48 GLU- HG2     4.70  #     1    17100.0      cormajan 152
         HN     48 GLU- HG3     4.20  #     1    31750.0      cormajan 155
         HN     49 ALA  HN      3.70  #     2    56960.0      cormajan 990
         HN     50 ILE  HN      5.00  #   w 3     4786.0      cormajan2185
         HA     48 GLU- HB2     3.60  #     2    62850.0      cormajan 122
         HA     48 GLU- HB3     3.60  #     2    67910.0      cormajan 289
         HA     48 GLU- HG2     4.00  #     1    38200.0      cormajan 292
         HA     48 GLU- HG3     4.10  #     1    32380.0      cormajan 286
         HA     49 ALA  HN      5.00  #   w 2     8773.0      cormajan 992
         HA     51 VAL  HN      5.00  #   w 3    21460.0      cormajan1361
         HA     51 VAL  HB      4.50  #     3    66750.0      cormajan1365
         HA     51 VAL  QQG     7.40  #   w 5M   10835.0*2    cormajan1366
         HA     52 TYR  HN      5.00  #   w 3     7662.0      cormajan1603
         HB2    48 GLU- HG2     3.20  #     1   122200.0      cormajan 124
         HB2    48 GLU- HG3     3.00  #     1   167800.0      cormajan 119
         HB2    49 ALA  HN      4.20  #     2    32080.0      cormajan 995
         HB3    48 GLU- HG2     3.40  #     1    83700.0      cormajan 291
         HB3    48 GLU- HG3     3.60  #     1    65760.0      cormajan 287
         HB3    49 ALA  HN      4.60  #     2    18130.0      cormajan 994
 49 ALA  
         HN     49 ALA  HA      4.20  #     2    30190.0      cormajan 842
         HN     49 ALA  QB      3.40  #   s 2M  166000.0      cormajan 428
         HN     50 ILE  HN      3.50  #     2    72710.0      cormajan1120
         HN     50 ILE  HB      4.50  #     2    21650.0      cormajan2499
         HN     51 VAL  HN      5.00  #   w 3    11480.0      cormajan2186
         HN     52 TYR  HN      5.00  #   w 3    29670.0      cormajan2188
         HA     49 ALA  QB      3.40  #   s 2M  115000.0      cormajan 430
         HA     50 ILE  HN      5.00  #   w 2    11270.0      cormajan1117
         HA     52 TYR  HN      5.00  #   w 3     5103.0      cormajan2675
         HA     52 TYR  QB      6.00  # m w 3     7595.0*2    cormajan1604
         HA     53 GLN  HN      5.00  #   w 3     6873.0      cormajan2189
         QB     50 ILE  HN      3.70  #     2M   66230.0      cormajan1118
 50 ILE  
         HN     50 ILE  HA      4.00  #     2    38060.0      cormajan 343
         HN     50 ILE  HB      3.30  #     2   104600.0      cormajan1111
         HN     50 ILE  QG2     4.20  #     1M   69120.0      cormajan 345
         HN     50 ILE  QG1     4.70  # m   1    56450.0*2    cormajan 350
         HN     50 ILE  QD1     5.40  #     1M   19220.0      cormajan1112
         HN     51 VAL  HN      3.50  #     2    75490.0      cormajan1124
         HN     52 TYR  HN      5.00  #   w 3    15760.0      cormajan2190
         HN     53 GLN  HN      5.00  #   w 3     1628.0      cormajan2192
         HN     53 GLN  HB2     5.00  #   w 3     8258.0      cormajan2455
         HN     77 ALA  QB      6.00  #   w 5M    1317.0      cormajan1729
         HA     50 ILE  HB      4.10  #     2    35060.0      cormajan1116
         HA     50 ILE  QG2     4.10  #     1M   80220.0      cormajan 353
         HA     50 ILE  QG1     5.60  # i w 1    11380.0*2    cormajan 351
         HA     50 ILE  QD1     5.50  #     1M   18260.0      cormajan 355
         HA     51 VAL  HN      4.40  #     2    23170.0      cormajan1128
         HA     54 ILE  HG13    5.20  #   w 5      781.0      cormajan2193
         HB     50 ILE  QG2     3.40  #   s 1M  495200.0      cormajan1113
         HB     50 ILE  QD1     6.00  #   w 1M   11090.0      cormajan1114
         HB     51 VAL  HN      4.50  #     2    20590.0      cormajan1125
         HB     77 ALA  QB      6.00  #   w 5M    6400.0      cormajan1727
         HB     81 TYR  CG      7.00  # r w 5      278.0*2    cormajan2676
         QG2    50 ILE  QG1     5.30  # m   1M   64000.0*2    cormajan 348
         QG2    54 ILE  QG2     7.00  # m w 5M   11160.0      cormajan2198
         QG2    54 ILE  HG13    6.00  #   w 5M   13120.0      cormajan2197
         QG2    77 ALA  QB      4.80  # m   5M  269200.0      cormajan1723
         QG2    81 TYR  CG      8.00  # r w 5M   37495.0*2    cormajan1683
         QG2    81 TYR  CZ      8.00  # r w 5M    2330.0*2    cormajan1360
         QG1    50 ILE  QD1     5.70  # m   1M   39480.0*2    cormajan 349
         QG1    51 VAL  HN      4.90  # m   5    24215.0*2    cormajan1126
         QG1    51 VAL  HA      6.00  # m w 5     4529.5*2    cormajan1389
         QG1    54 ILE  HG13    6.00  # m w 5     1028.0*2    cormajan2195
         QG1    54 ILE  QD1     7.00  # m w 5M    1090.0*2    cormajan2194
         QG1    77 ALA  HA      6.00  # m w 5     1570.5*2    cormajan1720
         QG1    77 ALA  QB      7.00  # m w 5M    9070.0*2    cormajan1722
         QD1    51 VAL  HN      6.00  #   w 5M   11940.0      cormajan1127
         QD1    77 ALA  HA      5.80  #     5M   47630.0      cormajan1719
         QD1    77 ALA  QB      5.30  # m   5M  155300.0      cormajan1726
         QD1    81 TYR  CG      8.00  # r w 5M    8925.0*2    cormajan1358
         QD1    81 TYR  CZ      8.00  # r w 5M    2265.5*2    cormajan1359
 51 VAL  
         HN     51 VAL  HA      3.80  #     2    47420.0      cormajan 334
         HN     51 VAL  HB      3.20  #     2   120800.0      cormajan 333
         HN     51 VAL  QQG     5.90  # s   1M   74150.0*2    cormajan 340
         HN     52 TYR  HN      3.50  #     2    73530.0      cormajan1584
         HN     53 GLN  HN      4.50  #     3    65350.0      cormajan2199
         HN     77 ALA  QB      6.00  #   w 5M   13690.0      cormajan1730
         HA     51 VAL  HB      5.00  #   w 2     8698.0      cormajan 335
         HA     51 VAL  QQG     4.80  # i   1M   71850.0*2    cormajan 339
         HA     52 TYR  HN      4.60  #     2    19550.0      cormajan1583
         HA     53 GLN  HN      5.00  #   w 3    14670.0      cormajan2270
         HA     54 ILE  HN      5.00  #   w 3    12000.0      cormajan1384
         HA     54 ILE  HB      4.70  #     3    54940.0      cormajan1385
         HA     54 ILE  QG2     6.00  #   w 5M   39500.0      cormajan1388
         HA     54 ILE  HG13    4.90  #     5     9579.0      cormajan1390
         HA     73 ILE  QD1     6.00  #   w 5M   27620.0      cormajan1392
         HA     77 ALA  QB      6.00  #   w 5M   23330.0      cormajan1731
         HB     51 VAL  QQG     5.10  #     1M  128300.0*2    cormajan 337
         HB     52 TYR  HN      3.60  #     2    66610.0      cormajan1582
         HB     52 TYR  QB      6.00  # m w 5     3752.0*2    cormajan1589
         HB     77 ALA  QB      6.00  #   w 5M    5721.0      cormajan1734
         QQG    52 TYR  HN      7.40  #   w 5M   21950.0*2    cormajan1588
         QQG    53 GLN  HN      7.40  #   w 5M    2666.0*2    cormajan2321
         QQG    55 GLU- HN      7.40  #   w 5M    7430.0*2    cormajan2205
         QQG    74 ALA  HA      7.40  #   w 5M    5120.0*2    cormajan2208
 52 TYR  
         HN     52 TYR  HA      4.10  #     2    33640.0      cormajan1559
         HN     52 TYR  QB      4.10  # i   2    71300.0*2    cormajan1556
         HN     52 TYR  CG      7.00  # r w 1     6190.0*2    cormajan1578
         HN     53 GLN  HN      4.20  #     2    30690.0      cormajan1591
         HA     52 TYR  QB      5.60  # m   2    18970.0*2    cormajan1558
         HA     52 TYR  CG      6.00  # m w 1    11465.0*2    cormajan1576
         HA     56 ASN  HD21    4.90  #     5     9189.0      cormajan1623
         HA     56 ASN  HD22    5.20  #   w 5     8043.0      cormajan1622
         QB     52 TYR  CG      7.20  # mr  1    30450.0*2*2  cormajan1577
         QB     52 TYR  CZ      8.00  # mrw 1      792.8*2*2  cormajan2274
         CG     52 TYR  CZ      8.10  # rr  1    35925.0*2*2  cormajan2273
         CG     56 ASN  HB2     7.00  # r w 5      910.5*2    cormajan2776
         CG     56 ASN  HB3     7.00  # r w 5      681.0*2    cormajan2701
         CG     56 ASN  HD21    7.00 ># r w 5     6045.0*2    cormajan2370
         CG     56 ASN  HD22    5.40 <# r   5    43170.0*2    cormajan2779
 53 GLN  
         HN     53 GLN  HA      4.50  #     2    20960.0      cormajan1314
         HN     53 GLN  HB2     4.00 >#     2    37380.0      cormajan2445
         HN     53 GLN  HB3     3.30 <#     2   101900.0      cormajan1320
         HN     53 GLN  QG      5.90  # m   1    13575.0*2    cormajan1321
         HN     54 ILE  HN      3.40  #     2    82340.0      cormajan1593
         HN     54 ILE  HB      4.40  #     2    22950.0      cormajan1598
         HN     54 ILE  HG13    5.20  #   w 5     4098.0      cormajan1597
         HN     55 GLU- HN      5.00  #   w 3     2522.0      cormajan2372
         HN     57 GLY  HN      5.00  #   w 3      818.0      cormajan2209
         HA     53 GLN  HB2     5.00 >#   w 2     3285.0      cormajan2447
         HA     53 GLN  HB3     3.50 <#     2    75120.0      cormajan1319
         HA     53 GLN  QG      5.20  # i   1    18380.0*2    cormajan1322
         HA     54 ILE  HN      5.00  #   w 2     3414.0      cormajan1594
         HA     56 ASN  HN      5.00  #   w 3     5369.0      cormajan1624
         HA     58 LYS+ QB      6.00  # m w 5     6525.0*2    cormajan2210
         HB2    53 GLN  QG      5.30 ># m   1    25780.0*2    cormajan2449
         HB2    53 GLN  HE21    5.00  #   w 1     4800.0      cormajan2462
         HB2    53 GLN  HE22    5.00  #   w 1     2746.0      cormajan2461
         HB2    54 ILE  HN      5.00  #   w 2     1566.0      cormajan2454
         HB3    53 GLN  QG      4.10 <# m   1   148500.0*2    cormajan1323
         HB3    53 GLN  HE21    5.00  #   w 1     2508.0      cormajan2459
         HB3    53 GLN  HE22    5.00  #   w 1     2682.0      cormajan2460
         HB3    54 ILE  HN      5.00  #   w 2     1828.0      cormajan1595
         HB3    54 ILE  HA      5.00  #   w 2     6372.0      cormajan1601
         QG     53 GLN  HE21    6.00 ># m w 1     1259.0*2    cormajan2458
         QG     53 GLN  HE22    6.00 <# m w 1     2667.0*2    cormajan2465
         QG     58 LYS+ QB      7.00  # mmw 5     5430.0*2*2  cormajan2677
         HE21   58 LYS+ QD      6.00  # m w 5     1496.5*2    cormajan2680
         HE22   58 LYS+ QB      6.00  # m w 5     3070.0*2    cormajan2466
         HE22   58 LYS+ QD      6.00  # m w 5     1184.0*2    cormajan2682
         HE22   58 LYS+ QE      6.00  # m w 5      408.5*2    cormajan2684
 54 ILE  
         HN     54 ILE  HA      4.80  #     2    15190.0      cormajan1367
         HN     54 ILE  HB      3.40  #     2    82420.0      cormajan 698
         HN     54 ILE  QG2     6.00  #   w 1M    5212.0      cormajan 696
         HN     54 ILE  HG12    3.90 <#     1    43900.0      cormajan1368
         HN     54 ILE  HG13    5.00 >#   w 1     7720.0      cormajan 697
         HN     54 ILE  QD1     6.00  #   w 1M    6863.0      cormajan1369
         HN     55 GLU- HN      4.20  #     2    30800.0      cormajan2212
         HA     54 ILE  HG13    4.90  #     1    14050.0      cormajan1380
         HA     54 ILE  QD1     6.00  #   w 1M    6977.0      cormajan1376
         HA     55 GLU- HN      5.00  #   w 2     3677.0      cormajan2211
         HA     64 TRP  HD1     5.20  #   w 5     4020.0      cormajan2309
         HB     54 ILE  QG2     4.30  #     1M   60120.0      cormajan 704
         HB     54 ILE  HG13    3.30  #     1   110600.0      cormajan 703
         HB     54 ILE  QD1     6.00  #   w 1M    5905.0      cormajan1370
         HB     73 ILE  QD1     6.00  #   w 5M   25820.0      cormajan2218
         HB     77 ALA  QB      6.00  #   w 5M   10460.0      cormajan1746
         QG2    54 ILE  HG12    4.60  #     1M   43480.0      cormajan1374
         QG2    54 ILE  QD1     5.50  # m   1M   47850.0      cormajan1373
         QG2    64 TRP  HB3     6.00  #   w 5M    7829.0      cormajan1441
         QG2    68 LEU  QD1     7.00  # m w 5M    6997.0      cormajan2685
         QG2    68 LEU  QD2     7.00  # m w 5M    9531.0      cormajan2542
         QG2    73 ILE  QG2     7.00  # m w 5M    5327.0      cormajan2687
         QG2    73 ILE  QD1     7.00  # m w 5M   23400.0      cormajan2689
         QG2    76 VAL  QG2     7.00  # m w 5M    6757.0      cormajan2540
         QG2    77 ALA  HN      6.00  #   w 5M   11150.0      cormajan1739
         QG2    77 ALA  HA      6.00  #   w 5M   21430.0      cormajan1743
         QG2    77 ALA  QB      6.20  # m   5M   73910.0      cormajan1741
         HG12   54 ILE  QD1     3.80  #     1M  114800.0      cormajan1377
         HG12   68 LEU  HG      4.90  #     5     9686.0      cormajan2216
         HG13   54 ILE  QD1     4.40  #     1M   58740.0      cormajan1378
         HG13   64 TRP  HN      5.20  #   w 5     3938.0      cormajan1440
         HG13   64 TRP  HB2     3.10  #     5    62050.0      cormajan1437
         HG13   64 TRP  HB3     3.30  #     5    47600.0      cormajan1436
         HG13   64 TRP  HE3     5.20  #   w 5     1979.0      cormajan2214
         HG13   73 ILE  QD1     4.50  #     5M  132200.0      cormajan2221
         QD1    68 LEU  HG      6.00  #   w 5M   12390.0      cormajan2217
         QD1    76 VAL  QG2     7.00  # m w 5M   18660.0      cormajan1799
 55 GLU- 
         HN     55 GLU- QB      5.50  # i   2    13355.0*2    cormajan 441
         HN     55 GLU- QG      5.40  # m   1    23595.0*2    cormajan 442
         HN     56 ASN  HN      5.00  #   w 2     7408.0      cormajan2692
         HN     64 TRP  HN      5.00  #   w 4     1378.0      cormajan2694
         HA     55 GLU- QB      6.00  # m w 2     2340.0*2    cormajan2203
         HA     55 GLU- QG      5.60  # i w 1     2406.0*2    cormajan2204
         HA     65 ASP- HN      4.90  #     4     7288.0      cormajan2695
         HA     65 ASP- HB3     5.20  #   w 5     1644.0      cormajan2697
         QB     55 GLU- QG      6.40  # mm  1    24840.0*2*2  cormajan2201
         QB     56 ASN  HN      5.50  # m   2    21625.0*2    cormajan1631
         QB     56 ASN  HD21    6.00  # m w 5     6415.0*2    cormajan1629
         QB     56 ASN  HD22    6.00  # m w 5     7160.0*2    cormajan1628
         QB     65 ASP- HN      6.00  # m w 5     4618.5*2    cormajan2222
         QB     65 ASP- HB3     6.00  # m w 5     1715.0*2    cormajan2699
         QG     65 ASP- HA      6.00  # m w 5     4041.0*2    cormajan2700
         QG     65 ASP- HB2     4.20  # m   5    55450.0*2    cormajan2224
         QG     73 ILE  QG2     7.00  # m w 5M    4534.5*2    cormajan2227
         QG     73 ILE  QD1     7.00  # m w 5M    7460.0*2    cormajan2225
 56 ASN  
         HN     56 ASN  HA      5.00  #   w 2     5982.0      cormajan1610
         HN     56 ASN  HB2     5.00 >#   w 2     7094.0      cormajan1611
         HN     56 ASN  HB3     4.20 <#     2    31360.0      cormajan1612
         HN     56 ASN  HD21    5.00  #     1    12950.0      cormajan1616
         HN     57 GLY  HN      4.10  #     2    35680.0      cormajan1923
         HN     58 LYS+ HN      5.00  #   w 3      971.0      cormajan2374
         HA     56 ASN  HB3     3.60  #     2    69880.0      cormajan1619
         HB3    56 ASN  HD21    3.40  #     1    91540.0      cormajan1602
         HB3    56 ASN  HD22    4.10  #     1    34420.0      cormajan1613
 57 GLY  
         HN     57 GLY  HA1     4.00  #     2    40420.0      cormajan1530
         HN     57 GLY  HA2     4.10  #     2    34070.0      cormajan1529
         HN     58 LYS+ HN      4.90  #     2    13970.0      cormajan1914
         HN     63 ALA  HA      3.80  #     4    25800.0      cormajan1924
         HN     64 TRP  HN      5.00  #   w 4      873.0      cormajan1926
         HA1    58 LYS+ HN      5.00  #   w 2    10910.0      cormajan1911
         HA1    63 ALA  QB      6.00  #   w 5M    1350.0      cormajan1925
         HA2    58 LYS+ HN      4.50  #     2    21040.0      cormajan1910
 58 LYS+ 
         HN     58 LYS+ HA      5.00  #   w 2     4081.0      cormajan1893
         HN     58 LYS+ QB      5.60  # i w 2      733.0*2    cormajan1894
         HN     59 GLY  HN      5.00  #   w 2    10270.0      cormajan1916
         HN     61 MET  HN      5.00  #   w 3     4839.0      cormajan2255
         HN     61 MET  HG2     3.00  #   w 5     2173.0      cormajan2824
         HA     58 LYS+ QB      6.00  # m w 2     9175.0*2    cormajan1896
         HA     58 LYS+ QG      5.30  # i   1    16400.0*2    cormajan1897
         HA     58 LYS+ QE      5.60  # m   1    19295.0*2    cormajan1895
         HA     59 GLY  HN      3.20  #     2   127900.0      cormajan1918
         QB     58 LYS+ QG      6.80  # mm  1    14902.5*2*2  cormajan1901
         QB     58 LYS+ QD      6.50  # mm  1    21860.0*2*2  cormajan1902
         QB     58 LYS+ QE      7.00  # mmw 1     8545.0*2*2  cormajan1907
         QG     58 LYS+ QD      6.60  # mm  1    18745.0*2*2  cormajan1909
         QG     58 LYS+ QE      7.00  # mm  1    12847.5*2*2  cormajan1900
         QG     59 GLY  HN      5.90  # m   5     9455.0*2    cormajan1919
         QD     58 LYS+ QE      7.00  # mmw 1     6497.5*2*2  cormajan1899
         QD     59 GLY  HN      6.00  # m w 5      891.0*2    cormajan2780
 59 GLY  
         HN     59 GLY  HA2     3.70  #     2    59920.0      cormajan 501
         HN     59 GLY  HA1     3.20  #     2   117900.0      cormajan1633
         HN     60 ALA  HN      4.40  #     2    16550.0      cormajan1892
         HA2    60 ALA  HN      4.80 >#     2    15900.0      cormajan2703
         HA1    60 ALA  HN      4.00 <#     2    39420.0      cormajan1889
         HA1    60 ALA  QB      6.00  #   w 2M    2688.0      cormajan2228
 60 ALA  
         HN     60 ALA  HA      4.30  #     2    25940.0      cormajan 691
         HN     60 ALA  QB      4.00  #     2M   46720.0      cormajan 690
         HN     61 MET  HN      5.00  #   w 2    10440.0      cormajan1928
         HA     60 ALA  QB      3.40  #   s 2M  102700.0      cormajan 692
         HA     61 MET  HN      5.00  #     2    12630.0      cormajan1927
 61 MET  
         HG2    64 TRP  HE1     4.00  #   w 5     1034.0      cormajan2826
 62 PRO  
         HA     62 PRO  QG      5.60  # i w 1     4346.0*2    cormajan1646
         HA     63 ALA  HN      4.00  #     2    40180.0      cormajan1651
         HB2    62 PRO  QG      5.00  # m   1    40870.0*2    cormajan1648
         HB3    62 PRO  QG      4.60  # m   1    69850.0*2    cormajan1647
         HB3    63 ALA  HN      5.00  #   w 2    10590.0      cormajan1652
         HB3    64 TRP  HZ3     5.20  #   w 5      957.0      cormajan2557
         QG     63 ALA  HN      6.00  # m w 5     5705.0*2    cormajan1653
         QG     64 TRP  HZ2     6.00  # m w 5      637.0*2    cormajan2781
 63 ALA  
         HN     63 ALA  HA      5.00  #   w 2     2629.0      cormajan1535
         HN     63 ALA  QB      4.10  #     2M   42260.0      cormajan1537
         HA     63 ALA  QB      3.40  #   s 2M  101400.0      cormajan1536
         HA     64 TRP  HN      3.20  #     2   111500.0      cormajan2258
         HA     64 TRP  HD1     5.20  #   w 5      499.0      cormajan2294
         HA     65 ASP- HN      5.00  #   w 3     9643.0      cormajan2229
         QB     64 TRP  HN      4.70  #     2M   20850.0      cormajan1435
         QB     65 ASP- HN      5.20  #     3M   16640.0      cormajan2230
 64 TRP  
         HN     64 TRP  HA      4.60  #     2    18320.0      cormajan 507
         HN     64 TRP  HB2     4.00 <#     2    37940.0      cormajan 506
         HN     64 TRP  HB3     4.90 >#     2    13320.0      cormajan1242
         HN     64 TRP  HD1     5.00  #   w 1    11120.0      cormajan2286
         HN     65 ASP- HN      3.60  #     2    70380.0      cormajan1401
         HA     64 TRP  HB2     4.10  #     2    34240.0      cormajan 512
         HA     64 TRP  HB3     3.70  #     2    59400.0      cormajan 509
         HA     64 TRP  HD1     5.00  #   w 1     3019.0      cormajan2290
         HA     64 TRP  HE3     4.70  #     1    17290.0      cormajan1409
         HA     65 ASP- HN      4.90  #     2    14270.0      cormajan1400
         HA     67 ARG+ HN      5.00  #   w 3    13160.0      cormajan1442
         HA     67 ARG+ HB2     5.00  #   w 3    20970.0      cormajan1443
         HA     67 ARG+ HB3     5.00  #   w 3    35770.0      cormajan1444
         HB2    64 TRP  HD1     3.70 <#     1    57200.0      cormajan2289
         HB2    64 TRP  HE3     4.80 >#     1    14750.0      cormajan1411
         HB2    65 ASP- HN      4.80  #     2    15100.0      cormajan1406
         HB2    67 ARG+ HN      5.00  #   w 3     3540.0      cormajan1445
         HB2    68 LEU  HG      4.40 >#     5    14980.0      cormajan1448
         HB3    64 TRP  HD1     5.00 >#   w 1     2689.0      cormajan2343
         HB3    64 TRP  HE3     4.00 <#     1    37170.0      cormajan1410
         HB3    65 ASP- HN      5.00  #   w 2     8235.0      cormajan1403
         HB3    68 LEU  HB3     4.30  #     5    16590.0      cormajan1450
         HB3    68 LEU  HG      3.10 <#     5    64270.0      cormajan1449
         HB3    73 ILE  HG13    4.50  #     5    12710.0      cormajan2232
         HD1    64 TRP  HE1     5.00  #   w 1     2621.0      cormajan2287
         HE3    64 TRP  HZ3     3.50  #     1    78790.0      cormajan1408
         HE3    64 TRP  HH2     3.80  #     1    47850.0      cormajan2291
         HE3    67 ARG+ HB2     3.90  #     5    23940.0      cormajan1421
         HE3    67 ARG+ HB3     3.40  #     5    41800.0      cormajan1422
         HE3    67 ARG+ QG      6.00  # m w 5     3935.0*2    cormajan1427
         HE3    67 ARG+ HD3     5.20  #   w 5     4955.0      cormajan1420
         HE3    68 LEU  HB2     3.70  #     5    29760.0      cormajan1431
         HE3    68 LEU  HG      3.70  #     5    30440.0      cormajan1429
         HE3    68 LEU  QD2     6.00  #   w 5M   15200.0      cormajan1430
         HE1    64 TRP  HZ2     4.40  #     1    24350.0      cormajan2288
         HZ3    64 TRP  HZ2     3.40  #     1    83250.0      cormajan2275
         HZ2    64 TRP  HH2     3.40  #     1    90090.0      cormajan1419
 65 ASP- 
         HN     65 ASP- HA      4.30  #     2    25960.0      cormajan 826
         HN     65 ASP- HB2     3.60  #     2    63010.0      cormajan 825
         HN     65 ASP- HB3     3.90  #     2    42240.0      cormajan 824
         HN     66 GLY  HN      4.60  #     2    19140.0      cormajan1302
         HA     65 ASP- HB2     3.60  #     2    69660.0      cormajan 830
         HA     65 ASP- HB3     3.90  #     2    42340.0      cormajan 831
         HA     66 GLY  HN      3.10  #     2   139000.0      cormajan1299
         HA     67 ARG+ HN      5.00  #   w 3     8008.0      cormajan2233
         HA     68 LEU  HB2     5.00  #   w 3    12470.0      cormajan2234
         HA     73 ILE  QD1     6.00  #   w 5M   25860.0      cormajan2235
         HB3    66 GLY  HN      5.00  #   w 2     7476.0      cormajan1303
 66 GLY  
         HN     66 GLY  HA1     4.00  #     2    37830.0      cormajan 145
         HN     66 GLY  HA2     3.50  #     2    72120.0      cormajan 144
         HN     67 ARG+ HN      4.40  #     2    23170.0      cormajan1034
         HN     67 ARG+ HB3     5.00  #   w 2     3954.0      cormajan1989
         HN     67 ARG+ QG      6.00  # m w 5      409.0*2    cormajan1599
         HN     68 LEU  HN      5.00  #   w 3     6696.0      cormajan2705
         HN     73 ILE  QD1     6.00  #   w 5M    6464.0      cormajan2236
         HA1    67 ARG+ HN      5.00  #     2    12680.0      cormajan1032
         HA2    67 ARG+ HN      5.00  #   w 2     7887.0      cormajan1031
 67 ARG+ 
         HN     67 ARG+ HA      4.20  #     2    30580.0      cormajan 215
         HN     67 ARG+ HB2     4.40 >#     2    24210.0      cormajan 214
         HN     67 ARG+ HB3     3.70 <#     2    61230.0      cormajan 213
         HN     67 ARG+ QG      5.20  # m   1    28950.0*2    cormajan 212
         HN     67 ARG+ HD2     5.00  #   w 1     4550.0      cormajan1029
         HN     68 LEU  HN      3.00  #     2   160300.0      cormajan1045
         HN     68 LEU  HG      5.20  #   w 5      493.0      cormajan1050
         HA     67 ARG+ HB2     3.60  #     2    62200.0      cormajan 100
         HA     67 ARG+ HB3     3.90  #     2    43390.0      cormajan 101
         HA     67 ARG+ QG      4.90  # i   1    26520.0*2    cormajan 102
         HA     68 LEU  HN      5.00  #   w 2     7059.0      cormajan1046
         HB2    67 ARG+ QG      4.80 ># m   1    48760.0*2    cormajan  99
         HB2    67 ARG+ HD3     5.00  #   w 1    10660.0      cormajan  96
         HB2    67 ARG+ HE      5.00 <#   w 1     9067.0      cormajan 713
         HB2    68 LEU  HN      5.00 >#     2    12510.0      cormajan1047
         HB3    67 ARG+ QG      4.20 <# m   1   128550.0*2    cormajan 109
         HB3    67 ARG+ HD3     4.70  #     1    17500.0      cormajan  97
         HB3    67 ARG+ HE      5.00 >#   w 1     4484.0      cormajan2331
         HB3    68 LEU  HN      4.20 <#     2    28690.0      cormajan1048
         QG     67 ARG+ HD2     5.30  # m   1    25760.0*2    cormajan 714
         QG     67 ARG+ HD3     5.50  # m   1    20250.0*2    cormajan  98
         QG     67 ARG+ HE      6.00  # m w 1     8590.0*2    cormajan 226
         HD3    67 ARG+ HE      5.00  #   w 1    11280.0      cormajan1030
 68 LEU  
         HN     68 LEU  HA      3.50  #     2    71320.0      cormajan 849
         HN     68 LEU  HB3     4.20  #     2    30340.0      cormajan 769
         HN     68 LEU  HB2     4.00  #     2    37040.0      cormajan1040
         HN     68 LEU  HG      5.00  #   w 1     5635.0      cormajan1699
         HN     68 LEU  QD1     6.00  #   w 1M    8768.0      cormajan 768
         HN     68 LEU  QD2     6.00  #   w 1M   10340.0      cormajan 758
         HA     68 LEU  HB3     4.10 <#     2    33020.0      cormajan 847
         HA     68 LEU  HB2     5.00 >#   w 2    10630.0      cormajan 846
         HA     68 LEU  HG      5.00  #   w 1     3006.0      cormajan 843
         HA     68 LEU  QD1     4.70 >#     1M   40290.0      cormajan 848
         HA     68 LEU  QD2     4.00 <#     1M   87700.0      cormajan 845
         HA     69 ASP- HN      3.80  #     2    50330.0      cormajan1060
         HB3    68 LEU  HG      4.00 >#     1    41170.0      cormajan 774
         HB3    68 LEU  QD2     4.70  #     1M   39350.0      cormajan1042
         HB3    69 ASP- HN      5.00 <#   w 2     6812.0      cormajan1061
         HB3    73 ILE  QD1     6.00  #   w 5M   22580.0      cormajan2711
         HB2    68 LEU  HG      3.20 <#     1   114500.0      cormajan 777
         HB2    68 LEU  QD2     4.20  #     1M   74400.0      cormajan1039
         HB2    69 ASP- HN      5.00 >#   w 2     1752.0      cormajan2707
         HB2    72 GLU- QB      6.00  # m w 5     6935.0*2    cormajan2238
         HB2    73 ILE  QD1     6.00  #   w 5M   37660.0      cormajan2709
         HG     68 LEU  QD1     4.60 >#     1M   45550.0      cormajan 775
         HG     68 LEU  QD2     3.60 <#     1M  153800.0      cormajan 767
         HG     76 VAL  QG1     6.00  #   w 5M   30420.0      cormajan1801
         QD1    69 ASP- HN      6.00 <#   w 5M   21210.0      cormajan1062
         QD1    73 ILE  QD1     7.00  # m w 5M   22700.0      cormajan2713
         QD1    76 VAL  QG1     7.00  # m w 5M    1668.0      cormajan2715
         QD2    69 ASP- HN      6.00 >#   w 5M    9848.0      cormajan1065
 69 ASP- 
         HN     69 ASP- HA      4.00  #     2    40890.0      cormajan1051
         HN     69 ASP- HB2     4.50 >#     2    21100.0      cormajan1052
         HN     69 ASP- HB3     3.80 <#     2    47770.0      cormajan1053
         HN     70 GLU- HN      5.00  #   w 2     6633.0      cormajan1067
         HN     71 ASP- HN      5.00  #   w 3     8675.0      cormajan2298
         HN     72 GLU- QB      6.00  # m w 3      455.0*2    cormajan2582
         HA     69 ASP- HB2     3.50 <#     2    75860.0      cormajan1057
         HA     69 ASP- HB3     4.80 >#     2    15710.0      cormajan1058
         HA     70 GLU- HN      5.00  #   w 2     4239.0      cormajan1068
         HB2    70 GLU- HN      5.00  #   w 2     1975.0      cormajan2818
         HB2    71 ASP- HN      4.50 <#     3    66810.0      cormajan2241
         HB2    72 GLU- HN      5.00 <#   w 3     4836.0      cormajan2240
         HB2    72 GLU- QB      5.60  # m   5    12650.0*2    cormajan2783
         HB3    70 GLU- HN      5.00  #   w 2     2542.0      cormajan2784
         HB3    71 ASP- HN      5.00 >#   w 3     4169.0      cormajan2786
         HB3    72 GLU- HN      5.00 >#   w 3      739.0      cormajan2716
         HB3    72 GLU- QB      5.80  # m   5    10105.0*2    cormajan2718
 70 GLU- 
         HN     70 GLU- HA      4.60  #     2    19160.0      cormajan 603
         HN     70 GLU- HB2     3.90 <#     2    42920.0      cormajan 609
         HN     70 GLU- HB3     4.60 >#     2    20060.0      cormajan 608
         HN     70 GLU- QG      6.00  # m w 1     5335.0*2    cormajan 617
         HN     71 ASP- HN      5.00  #   w 2     8626.0      cormajan2720
         HA     70 GLU- HB2     5.00 >#   w 2     3501.0      cormajan 604
         HA     70 GLU- HB3     5.00 <#   w 2     7857.0      cormajan 611
         HA     70 GLU- QG      5.50  # i   1    13775.0*2    cormajan 612
         HA     73 ILE  HN      5.00  #   w 3    24050.0      cormajan1886
         HA     73 ILE  QG2     6.00  #   w 5M   10930.0      cormajan2808
         HA     74 ALA  QB      6.00  #   w 3M    3945.0      cormajan2811
         HB2    70 GLU- QG      4.40 <# m   1    83750.0*2    cormajan 614
         HB3    70 GLU- QG      5.40 ># m   1    23685.0*2    cormajan 616
 71 ASP- 
         HN     71 ASP- HA      4.10  #     2    33670.0      cormajan 490
         HN     71 ASP- HB2     4.80 >#     2    15640.0      cormajan 491
         HN     71 ASP- HB3     3.80 <#     2    52300.0      cormajan 492
         HN     72 GLU- HN      4.00  #     2    37810.0      cormajan1074
         HN     73 ILE  HN      5.00  #   w 3     4027.0      cormajan2723
         HN     74 ALA  QB      6.00  #   w 3M    2556.0      cormajan2804
         HA     71 ASP- HB2     4.00 >#     2    36720.0      cormajan 496
         HA     71 ASP- HB3     3.40 <#     2    89140.0      cormajan 497
         HA     72 GLU- HN      5.00  #   w 2    11430.0      cormajan1076
         HB2    72 GLU- HN      5.00 >#   w 2     7216.0      cormajan1077
         HB2    74 ALA  QB      6.00  #   w 5M    3899.0      cormajan2807
         HB3    72 GLU- HN      3.80 <#     2    50420.0      cormajan1078
 72 GLU- 
         HN     72 GLU- HA      4.30  #     2    27870.0      cormajan 631
         HN     72 GLU- QB      4.70  # i   2    35725.0*2    cormajan 634
         HN     72 GLU- QG      5.70  # m   1    16430.0*2    cormajan 633
         HN     73 ILE  HN      3.10  #     2   136300.0      cormajan1073
         HA     72 GLU- QB      5.10  # m   2    34705.0*2    cormajan 635
         HA     72 GLU- QG      4.30  # i   1    58250.0*2    cormajan 638
         HA     73 ILE  HN      4.80  #     2    15800.0      cormajan1072
         HA     74 ALA  HN      5.00  #   w 3     4843.0      cormajan2297
         HA     75 GLY  HN      5.00  #   w 3     1329.0      cormajan2484
         QB     72 GLU- QG      5.10  # mm  1   152950.0*2*2  cormajan 637
         QB     73 ILE  HN      5.70  # m   2    16740.0*2    cormajan2420
         QB     76 VAL  HA      6.00  # m w 3     6000.0*2    cormajan2295
         QB     76 VAL  HB      6.00  # m w 5     1023.0*2    cormajan2820
         QG     75 GLY  HA2     6.00  # m w 5      347.5*2    cormajan2724
 73 ILE  
         HN     73 ILE  HA      4.00  #     2    40860.0      cormajan 529
         HN     73 ILE  HB      3.50  #     2    72340.0      cormajan 528
         HN     73 ILE  QG2     5.10  #     1M   26390.0      cormajan 525
         HN     73 ILE  HG12    3.70  #     1    57160.0      cormajan 527
         HN     73 ILE  HG13    3.80  #     1    48130.0      cormajan 526
         HN     73 ILE  QD1     5.40  #     1M   19690.0      cormajan 524
         HN     74 ALA  HN      4.40  #     2    23260.0      cormajan2789
         HN     76 VAL  QG1     6.00  #   w 5M     817.0      cormajan2243
         HA     73 ILE  HB      3.40  #     2    88480.0      cormajan 540
         HA     73 ILE  QG2     6.00  #   w 1M    4956.0      cormajan 551
         HA     73 ILE  HG12    4.60  #     1    20120.0      cormajan 541
         HA     73 ILE  HG13    4.10  #     1    35320.0      cormajan 542
         HA     73 ILE  QD1     4.10  #     1M   80310.0      cormajan 552
         HA     74 ALA  HN      5.00  #   w 2     8755.0      cormajan1757
         HA     76 VAL  QG2     6.00  #   w 5M     288.0      cormajan2244
         HB     73 ILE  QG2     4.80  #     1M   36320.0      cormajan1069
         HB     73 ILE  HG13    2.50  #     1   382700.0      cormajan 538
         HB     73 ILE  QD1     4.40  #     1M   53500.0      cormajan 564
         HB     74 ALA  HN      3.70  #     2    55870.0      cormajan1758
         QG2    73 ILE  HG13    4.20  #     1M   73250.0      cormajan1070
         QG2    74 ALA  HN      6.00  #   w 5M    6877.0      cormajan2727
         HG12   73 ILE  QD1     4.20  #     1M   69020.0      cormajan 536
         HG13   73 ILE  QD1     4.30  #     1M   59680.0      cormajan 537
 74 ALA  
         HN     74 ALA  HA      4.10  #     2    34620.0      cormajan 598
         HN     74 ALA  QB      3.40  #   s 2M  106500.0      cormajan 597
         HN     75 GLY  HN      3.10  #     2   151300.0      cormajan1765
         HA     74 ALA  QB      3.40  #   s 2M  117500.0      cormajan 602
         HA     75 GLY  HN      5.00  #   w 2    11350.0      cormajan1764
         HA     76 VAL  HN      5.00  #   w 3     6019.0      cormajan2245
         HA     77 ALA  QB      4.60  #     3M   31140.0      cormajan2246
         HA     78 ALA  HN      5.00  #   w 3    10180.0      cormajan2249
         QB     75 GLY  HN      4.20  #     2M   36260.0      cormajan1763
 75 GLY  
         HN     75 GLY  HA1     4.30  #     2    28240.0      cormajan 329
         HN     75 GLY  HA2     3.70  #     2    55110.0      cormajan 328
         HN     76 VAL  HN      3.60  #     2    66560.0      cormajan1785
         HA1    77 ALA  HN      5.00  #   w 3     2531.0      cormajan2250
         HA1    78 ALA  HN      4.80  #     3    46380.0      cormajan2252
         HA1    78 ALA  QB      5.60  #     3M   11350.0      cormajan2251
         HA1    79 TYR  HN      5.00  #   w 3     3809.0      cormajan2254
         HA2    76 VAL  HN      4.70  #     2    17880.0      cormajan1783
         HA2    79 TYR  HN      5.00  #   w 3     2749.0      cormajan2253
 76 VAL  
         HN     76 VAL  HA      5.00  #     2    12640.0      cormajan1548
         HN     76 VAL  HB      3.60  #     2    70570.0      cormajan1770
         HN     76 VAL  QG1     5.60 >#     1M   16440.0      cormajan1549
         HN     76 VAL  QG2     4.50 <#     1M   50950.0      cormajan1769
         HN     77 ALA  HN      3.90  #     2    46200.0      cormajan1790
         HA     76 VAL  HB      4.50  #     2    21570.0      cormajan1781
         HA     76 VAL  QG1     4.80  #     1M   35910.0      cormajan1550
         HA     76 VAL  QG2     5.40  #     1M   19340.0      cormajan1771
         HA     77 ALA  HN      5.00  #   w 2    11430.0      cormajan1787
         HA     79 TYR  HN      5.00  #   w 3    29190.0      cormajan1819
         HA     79 TYR  QB      6.00  # m w 3    11030.0*2    cormajan1821
         HB     76 VAL  QG1     4.90 >#     1M   31100.0      cormajan1774
         HB     76 VAL  QG2     4.20 <#     1M   67030.0      cormajan1773
         HB     77 ALA  HN      5.00  #   w 2     1915.0      cormajan1788
         QG1    77 ALA  HN      6.00 >#   w 5M    7641.0      cormajan1789
         QG1    77 ALA  QB      7.00  # m w 5M    2811.0      cormajan2823
         QG1    80 VAL  HN      6.00 >#   w 5M    3926.0      cormajan1803
         QG2    77 ALA  HN      6.00 <#     5M   41560.0      cormajan2401
         QG2    77 ALA  HA      6.00  #   w 5M   11000.0      cormajan1794
         QG2    80 VAL  HN      6.00 <#   w 5M   13280.0      cormajan1804
 77 ALA  
         HN     77 ALA  HA      4.20  #     2    30030.0      cormajan1705
         HN     77 ALA  QB      3.50  #     2M   83850.0      cormajan1704
         HN     78 ALA  HN      3.80  #     2    48160.0      cormajan1712
         HN     78 ALA  HA      5.00  #   w 2     7424.0      cormajan1711
         HN     78 ALA  QB      6.00  #   w 2M    5086.0      cormajan1710
         HA     77 ALA  QB      3.60  #     2M   78170.0      cormajan1707
         HA     78 ALA  HN      5.00  #   w 2     6178.0      cormajan1714
         HA     79 TYR  HN      5.00  #   w 3     3890.0      cormajan2264
         HA     80 VAL  HB      5.00  #   w 3     3272.0      cormajan1738
         HA     80 VAL  QG1     6.00  #   w 5M    6007.0      cormajan1737
         QB     78 ALA  HN      4.10  #     2M   38840.0      cormajan1715
 78 ALA  
         HN     78 ALA  HA      4.10  #     2    32210.0      cormajan 455
         HN     78 ALA  QB      3.40  #   s 2M  102700.0      cormajan 454
         HN     79 TYR  HN      3.70  #     2    58950.0      cormajan1808
         HN     80 VAL  HN      5.00  #   w 3    28050.0      cormajan2266
         HA     78 ALA  QB      3.40  #   s 2M  132200.0      cormajan 458
         HA     79 TYR  HN      5.00  #   w 2     7803.0      cormajan1811
         HA     81 TYR  HN      5.00  #   w 3     8641.0      cormajan1751
         HA     81 TYR  HB2     5.00 <#   w 3    26860.0      cormajan1752
         HA     81 TYR  HB3     5.00 >#   w 3     4723.0      cormajan1755
         HA     81 TYR  CG      7.00  # r w 5     2684.5*2    cormajan2481
         HA     82 ASP- HN      5.00  #   w 3     4468.0      cormajan2267
         QB     79 TYR  HN      4.20  #     2M   36570.0      cormajan1809
         QB     82 ASP- HN      5.90  #     3M    8343.0      cormajan2268
 79 TYR  
         HN     79 TYR  HA      5.00  #     2    12890.0      cormajan 836
         HN     79 TYR  QB      4.70  # i   2    32125.0*2    cormajan 837
         HN     79 TYR  CG      7.00  # r w 1      798.0*2    cormajan2278
         HN     80 VAL  QG1     6.00  #   w 5M   12890.0      cormajan1817
         HA     79 TYR  QB      5.50  # m   2    21970.0*2    cormajan 840
         HA     80 VAL  HN      5.00  #     2    12920.0      cormajan1813
         HA     82 ASP- HN      5.00  #   w 3     9210.0      cormajan2269
         QB     80 VAL  HN      6.00  # m w 2    10730.0*2    cormajan1816
         CG     79 TYR  CZ      7.10  # rr  1   138775.0*2*2  cormajan2276
         CG     80 VAL  QG2     8.00  # r w 5M    2701.0*2    cormajan2285
 80 VAL  
         HN     80 VAL  HA      4.00  #     2    39410.0      cormajan1199
         HN     80 VAL  HB      4.40  #     2    22730.0      cormajan1196
         HN     80 VAL  QG2     6.00 >#     1M   11920.0      cormajan1197
         HN     80 VAL  QG1     4.60 <#     1M   45620.0      cormajan1198
         HN     89 TRP  HZ2     5.20  #   w 5     6617.0      cormajan1204
         HA     80 VAL  HB      2.60  #     2   326900.0      cormajan 445
         HA     80 VAL  QG2     4.90  #     1M   31480.0      cormajan 705
         HA     80 VAL  QG1     4.70  #     1M   41720.0      cormajan 706
         HA     83 GLN  HB2     5.00  #   w 3    11500.0      cormajan1395
         HA     83 GLN  HG2     5.20  #   w 5     5494.0      cormajan1396
         HA     83 GLN  HG3     5.20  #   w 5     6284.0      cormajan1343
         HA     84 ALA  HN      5.00  #   w 3      814.0      cormajan2403
         HA     89 TRP  HE1     5.20  #   w 5      598.0      cormajan2580
         HA     89 TRP  HZ3     5.20  #   w 5     1098.0      cormajan2568
         HA     89 TRP  HZ2     3.20  #     5    51620.0      cormajan1208
         HA     89 TRP  HH2     5.20  #   w 5     7819.0      cormajan1209
         QG2    81 TYR  HN      6.00  #   w 5M   10720.0      cormajan1226
         QG2    89 TRP  HE1     6.00  #   w 5M    4023.0      cormajan1203
         QG2    89 TRP  HZ2     6.00  #   w 5M   17210.0      cormajan1212
         QG2    89 TRP  HH2     6.00 >#   w 5M    6093.0      cormajan1215
         QG1    81 TYR  HN      6.00  #   w 5M   11690.0      cormajan1225
         QG1    89 TRP  HZ3     6.00  #   w 5M    2529.0      cormajan2551
         QG1    89 TRP  HZ2     6.00  #   w 5M   13870.0      cormajan1213
         QG1    89 TRP  HH2     6.00 <#   w 5M   13180.0      cormajan1206
 81 TYR  
         HN     81 TYR  HA      4.30  #     2    27080.0      cormajan 662
         HN     81 TYR  HB2     4.20 >#     2    29780.0      cormajan 432
         HN     81 TYR  HB3     3.50 <#     2    75450.0      cormajan 664
         HN     81 TYR  CG      7.00  # r w 1     3757.5*2    cormajan1096
         HA     81 TYR  HB2     4.90 >#     2    14390.0      cormajan 666
         HA     81 TYR  HB3     4.10 <#     2    35040.0      cormajan 669
         HA     81 TYR  CG      6.00  # m   1    12640.0*2    cormajan1089
         HA     82 ASP- HN      4.60  #     2    18450.0      cormajan1097
         HA     82 ASP- QB      6.00  # m w 2     2349.5*2    cormajan1104
         HA     84 ALA  QB      5.30  #     3M   14800.0      cormajan2378
         HA     85 ALA  HN      5.00  #   w 3     3120.0      cormajan1241
         HB2    81 TYR  CG      6.10  # r   1    34460.0*2    cormajan1088
         HB2    81 TYR  CZ      7.00  # r w 1     1880.5*2    cormajan1090
         HB2    82 ASP- HN      3.90  #     2    44440.0      cormajan1098
         HB3    81 TYR  CG      6.00  # r   1    37245.0*2    cormajan1087
         HB3    81 TYR  CZ      7.00  # r w 1     3322.5*2    cormajan1091
         CG     81 TYR  CZ      7.90  # rr  1    43850.0*2*2  cormajan   8
         CG     82 ASP- HN      7.00  # r w 5     5900.0*2    cormajan1105
         CG     82 ASP- HA      7.00  # r w 5     7615.0*2    cormajan1100
         CG     82 ASP- QB      8.00  # rmw 5     2812.5*2*2  cormajan1102
         CG     85 ALA  QB      8.00  # r w 5M    7005.0*2    cormajan1238
         CZ     85 ALA  QB      8.00  # r w 5M   10820.0*2    cormajan1239
 82 ASP- 
         HN     82 ASP- HA      4.10  #     2    32430.0      cormajan 480
         HN     82 ASP- QB      5.20  # i   2    19085.0*2    cormajan 479
         HN     83 GLN  HN      3.70  #     2    55420.0      cormajan1085
         HA     82 ASP- QB      5.00  # i   2    23630.0*2    cormajan 482
         HA     85 ALA  HN      5.00  #   w 3     3454.0      cormajan2576
         HA     85 ALA  QB      6.00  #   w 3M    3626.0      cormajan2578
         QB     83 GLN  HN      6.00  # m w 2    11110.0*2    cormajan1084
 83 GLN  
         HN     83 GLN  HA      4.30  #     2    25970.0      cormajan 233
         HN     83 GLN  HB2     3.90  #     2    45310.0      cormajan 234
         HN     83 GLN  HB3     3.70  #     2    59050.0      cormajan 237
         HN     83 GLN  HG2     4.70  #     1    17890.0      cormajan 236
         HN     83 GLN  HG3     4.80  #     1    16040.0      cormajan 302
         HN     83 GLN  HE21    5.00  #   w 1     2230.0      cormajan 321
         HN     83 GLN  HE22    5.00  #   w 1     1137.0      cormajan 782
         HN     84 ALA  HN      3.50  #     2    71800.0      cormajan 998
         HN     85 ALA  HN      5.00  #   w 3     1365.0      cormajan2574
         HN     88 LYS+ HD3     5.20  #   w 5     5148.0      cormajan1338
         HA     83 GLN  HB2     4.00 <#     2    36470.0      cormajan 298
         HA     83 GLN  HB3     5.00 >#   w 2    10540.0      cormajan 296
         HA     83 GLN  HG2     4.80 >#     1    15850.0      cormajan  28
         HA     83 GLN  HG3     3.70 <#     1    54060.0      cormajan  25
         HA     83 GLN  HE22    5.00  #   w 1     3205.0      cormajan 322
         HA     84 ALA  HN      5.00  #   w 2     4030.0      cormajan1000
         HA     88 LYS+ HN      3.80  #     4    23780.0      cormajan1337
         HA     88 LYS+ HB2     2.90 <#     5    81800.0      cormajan1339
         HA     88 LYS+ HB3     3.50 >#     5    36200.0      cormajan2729
         HB2    83 GLN  HG2     3.50  #     1    80010.0      cormajan  22
         HB2    83 GLN  HG3     2.60  #     1   346100.0      cormajan  23
         HB2    83 GLN  HE21    5.00  #   w 1     7164.0      cormajan 981
         HB2    83 GLN  HE22    5.00  #   w 1     3765.0      cormajan 979
         HB2    84 ALA  HN      3.90  #     2    44340.0      cormajan1001
         HB2    89 TRP  HE1     5.20  #   w 5     7244.0      cormajan1161
         HB2    89 TRP  HZ2     4.70  #     5    11510.0      cormajan1169
         HB3    83 GLN  HG2     2.60  #     1   331400.0      cormajan 300
         HB3    83 GLN  HG3     4.30  #     1    27190.0      cormajan  20
         HB3    83 GLN  HE21    5.00  #   w 1     5130.0      cormajan 980
         HB3    83 GLN  HE22    5.00  #   w 1     4751.0      cormajan 978
         HB3    88 LYS+ HB2     3.40  #     5    39270.0      cormajan2730
         HB3    88 LYS+ HB3     4.30  #     5    16680.0      cormajan2733
         HB3    89 TRP  HE3     5.20  #   w 5      724.0      cormajan2792
         HG2    83 GLN  HE21    3.90  #     1    44620.0      cormajan 320
         HG2    83 GLN  HE22    4.00  #     1    36670.0      cormajan 317
         HG2    89 TRP  HE3     5.20  #   w 5     1955.0      cormajan1172
         HG2    89 TRP  HZ3     4.90  #     5     9274.0      cormajan1175
         HG2    89 TRP  HZ2     5.20  #   w 5     5391.0      cormajan1166
         HG3    83 GLN  HE21    4.40  #     1    24360.0      cormajan 319
         HG3    83 GLN  HE22    4.80  #     1    15900.0      cormajan 318
         HG3    84 ALA  HN      4.30  #     5    16140.0      cormajan1004
         HG3    89 TRP  HD1     5.00  #     5     8965.0      cormajan1174
         HG3    89 TRP  HE1     4.90  #     5     9471.0      cormajan1164
         HG3    89 TRP  HZ2     4.90  #     5     9479.0      cormajan1168
         HE21   88 LYS+ HB3     5.20  #   w 5     2398.0      cormajan2794
         HE21   89 TRP  HZ3     5.20  #   w 5     6148.0      cormajan1170
         HE22   88 LYS+ HB2     5.20  #   w 5     7511.0      cormajan1344
         HE22   88 LYS+ HB3     5.20  #   w 5     4055.0      cormajan2796
         HE22   89 TRP  HA      5.00  #     5     8772.0      cormajan1342
 84 ALA  
         HN     84 ALA  HA      4.50  #     2    20990.0      cormajan 247
         HN     84 ALA  QB      3.50  #     2M   84070.0      cormajan 218
         HN     85 ALA  HN      4.10  #     2    35780.0      cormajan1006
         HA     84 ALA  QB      3.40  #   s 2M  121800.0      cormajan 133
         HA     85 ALA  HN      4.90  #     2    14040.0      cormajan1010
         HA     89 TRP  HD1     4.70  #     5    11440.0      cormajan1191
         HA     89 TRP  HE1     4.00  #     5    21980.0      cormajan1189
         QB     85 ALA  HN      4.20  #     2M   33780.0      cormajan1007
         QB     89 TRP  HD1     6.00  #   w 5M    4777.0      cormajan1192
         QB     89 TRP  HE1     5.90  #     5M   45750.0      cormajan1188
 85 ALA  
         HN     85 ALA  HA      4.20  #     2    30370.0      cormajan 137
         HN     85 ALA  QB      3.90  #     2M   51940.0      cormajan 136
         HN     86 GLY  HN      4.10  #     2    33540.0      cormajan1014
         HA     85 ALA  QB      3.40  #   s 2M  120300.0      cormajan 131
         HA     86 GLY  HN      5.00  #   w 2     9537.0      cormajan1013
         QB     86 GLY  HN      3.90  #     2M   50240.0      cormajan1016
 86 GLY  
         HN     86 GLY  HA1     3.70  #     2    58840.0      cormajan 361
         HN     86 GLY  HA2     3.80  #     2    48160.0      cormajan 360
         HA1    87 ASN  HN      4.40 <#     2    22980.0      cormajan2736
         HA2    87 ASN  HN      5.00 >#   w 2     6026.0      cormajan2798
         HA2    88 LYS+ HB2     5.00  #   w 3     7652.0      cormajan2534
         HA2    88 LYS+ HB3     5.00  #   w 3     3805.0      cormajan1019
         HA2    88 LYS+ HE3     5.20  #   w 5     3015.0      cormajan2800
 87 ASN  
         HN     87 ASN  HA      3.10  #     2   149200.0      cormajan 449
         HN     87 ASN  HB2     4.80  #     2    16000.0      cormajan 450
         HN     87 ASN  HB3     4.20  #     2    30150.0      cormajan 447
         HN     88 LYS+ HN      4.20  #     2    29110.0      cormajan1021
         HA     87 ASN  HB2     4.60 >#     2    18970.0      cormajan 784
         HA     87 ASN  HB3     3.90 <#     2    45640.0      cormajan 452
         HA     88 LYS+ HN      4.50  #     2    22190.0      cormajan1022
 88 LYS+ 
         HN     88 LYS+ HA      4.40  #     2    23440.0      cormajan 172
         HN     88 LYS+ HB2     3.40  #     2    92430.0      cormajan 168
         HN     88 LYS+ HB3     3.80  #     2    50690.0      cormajan 167
         HN     88 LYS+ QG      6.00  # m   1    12245.0*2    cormajan 171
         HN     88 LYS+ HD2     4.90 >#     1    14090.0      cormajan 170
         HN     88 LYS+ HD3     4.20 <#     1    30630.0      cormajan 169
         HN     88 LYS+ HE2     5.00  #   w 1     8875.0      cormajan 254
         HN     88 LYS+ HE3     5.00  #   w 1    11840.0      cormajan 253
         HN     89 TRP  HN      3.90  #     2    46600.0      cormajan1158
         HA     88 LYS+ HB2     3.40 <#     2    88020.0      cormajan 192
         HA     88 LYS+ HB3     4.70 >#     2    17190.0      cormajan 163
         HA     88 LYS+ QG      4.70  # i   1    32800.0*2    cormajan 181
         HA     88 LYS+ HE3     3.40  #     1    89640.0      cormajan 327
         HA     89 TRP  HN      5.00  #   w 2    11680.0      cormajan1157
         HB2    88 LYS+ QG      4.20 <# m   1   115500.0*2    cormajan 184
         HB2    88 LYS+ HD2     4.10  #     1    32270.0      cormajan2399
         HB2    88 LYS+ HD3     3.60  #     1    68490.0      cormajan 187
         HB2    88 LYS+ HE2     3.90  #     1    43730.0      cormajan 269
         HB2    88 LYS+ HE3     4.00  #     1    38930.0      cormajan 268
         HB3    88 LYS+ QG      5.00 ># m   1    36870.0*2    cormajan 190
         HB3    88 LYS+ HD2     4.10  #     1    36010.0      cormajan2400
         HB3    88 LYS+ HD3     3.80  #     1    53040.0      cormajan 188
         HB3    88 LYS+ HE2     4.60  #     1    18710.0      cormajan 271
         HB3    88 LYS+ HE3     5.00  #   w 1     2450.0      cormajan 258
         QG     88 LYS+ HD2     4.10 <# m   1   149200.0*2    cormajan 185
         QG     88 LYS+ HD3     5.00 ># m   1    37665.0*2    cormajan 186
         QG     88 LYS+ HE2     6.00 <# m w 1      571.5*2    cormajan 264
         QG     88 LYS+ HE3     6.00 ># m w 1       80.5*2    cormajan 263
         HD2    88 LYS+ HE2     4.80  #     1    15170.0      cormajan 262
         HD2    88 LYS+ HE3     4.70  #     1    17280.0      cormajan 256
         HD3    88 LYS+ HE2     5.00  #   w 1    10300.0      cormajan  57
         HD3    88 LYS+ HE3     4.10  #     1    32980.0      cormajan 255
 89 TRP  
         HN     89 TRP  HA      4.70  #     2    17250.0      cormajan 375
         HN     89 TRP  HB2     3.60  #     2    63120.0      cormajan 383
         HN     89 TRP  HB3     3.90  #     2    42650.0      cormajan 379
         HA     89 TRP  HB2     4.80 >#     2    15040.0      cormajan 378
         HA     89 TRP  HB3     4.10 <#     2    34790.0      cormajan 376
         HA     89 TRP  HE3     3.40  #     1    94890.0      cormajan1153
         HA     89 TRP  HZ3     5.00  #   w 1     5610.0      cormajan1156
         HB2    89 TRP  HD1     3.70 <#     1    58160.0      cormajan1151
         HB2    89 TRP  HE1     5.00  #   w 1      809.0      cormajan1162
         HB3    89 TRP  HD1     4.40 >#     1    24110.0      cormajan1152
         HB3    89 TRP  HE3     4.70  #     1    17420.0      cormajan1341
         HD1    89 TRP  HE1     3.50  #     1    78280.0      cormajan 250
         HE3    89 TRP  HZ3     3.30  #     1   109700.0      cormajan  11
         HE3    89 TRP  HH2     4.70  #     1    16840.0      cormajan  10
         HE1    89 TRP  HZ2     4.00  #     1    38680.0      cormajan 251
         HZ3    89 TRP  HH2     3.30  #     1   102900.0      cormajan  16
         HZ2    89 TRP  HH2     3.30  #     1   107600.0      cormajan  17
 11 PHE  
         HZ     19 HET  HB2     3.40 <#   s 5    48580.0      cormaN25  48
         HZ     32 LEU  QD1     4.10  #     5M   10370.0      cormaN25 121
 14 ASN  
         QB     19 HET  QT2     4.40  # m s 5M   62700.0*2    cormaN25  74
 15 CYSS 
         HA     19 HET  HT2A    3.50  #     5     2602.0      cormaN256099
 17 ALA  
         QB     19 HET  QM3     5.30  # m   5M    7776.0      cormaN25  94
 19 HET  
         HB2    32 LEU  QD1     4.50  #     5M    5973.0      cormaN25 123
         HB3    32 LEU  QD1     3.90  #     5M   12960.0      cormaN25  98
         HA71   19 HET  HA72    2.40  #   s 1   115500.0      cormaN25  17
         HA71   19 HET  HB74    3.00  #     1     5053.0      cormaN25  18
         HA71   19 HET  HB73    2.90  #     1     6213.0      cormaN25  19
         HA71   19 HET  QM8     5.00  #     1M    2612.0      cormaN25  32
         HA71   19 HET  HGM     3.50  #     1    11020.0      cormaN25  15
         HA71   41 LEU  HB2     4.60  #     5      666.0      cormaN25 104
         HA71   41 LEU  QD1     6.00 >#   w 5M     621.0      cormaN25 101
         HA71   41 LEU  QD2     4.50 <#     5M    6294.0      cormaN25 100
         HA72   19 HET  HB73    3.70  #     1     1786.0      cormaN25 115
         HA72   19 HET  QM8     5.00  #     1M    2722.0      cormaN25  22
         HA72   37 ILE  HA      3.50  #     5    12900.0      cormaN25 109
         HA72   37 ILE  QG2     4.80  #     5M    4616.0      cormaN25 112
         HA72   37 ILE  QG1     4.30  # m   5     3293.5*2    cormaN25 107
         HA72   41 LEU  HA      3.70  #     5     1921.0      cormaN25 106
         HA72   41 LEU  HB2     3.40  #     5     2903.0      cormaN25 105
         HA72   41 LEU  QD2     3.90  #     5M   12660.0      cormaN25 102
         HB74   19 HET  HB73    3.40  #   s 1    66350.0      cormaN25 113
         HB74   37 ILE  QG1     3.40  # m s 5    27330.0*2    cormaN25 119
         HB73   19 HET  HGM     2.90  #     1     5914.0      cormaN25  31
         HB73   37 ILE  HA      2.90  #     5     7343.0      cormaN25 125
         HB73   37 ILE  QG1     3.40  # m s 5    20130.0*2    cormaN25 117
         HB73   41 LEU  HB3     3.00  #     5     5416.0      cormaN256100
         HDM    19 HET  QM1     3.90  #     1M    9993.0      cormaN25  82
         QM1    19 HET  QT2     4.50  # m   1M   16240.0      cormaN25   7
         QM1    54 ILE  QG2     5.90  # m   5M    5344.0      cormaN25  62
         QM1    54 ILE  HG13    4.30  #     5M    9460.0      cormaN25  41
         QM1    54 ILE  QD1     5.30  # m   5M    8079.0      cormaN25  83
         QM1    76 VAL  QG1     4.90 <# m   5M   12390.0      cormaN25  42
         QM1    76 VAL  QG2     5.60 ># m   5M    5561.0      cormaN25  43
         QM1    80 VAL  QG1     5.70  # m   5M    4870.0      cormaN25  85
         HT2A   19 HET  QT2     3.40  #   s 1M   54460.0      cormaN25  72
         HT2A   19 HET  HAM     2.40  #   s 1    36600.0      cormaN25  70
         HT2A   64 TRP  HZ2     3.00  #     5     5808.0      cormaN25  79
         QT2    64 TRP  HD1     5.30  #     5M    2849.0      cormaN25  77
         QT2    68 LEU  HG      3.40  #   s 5M   27330.0      cormaN25  80
         HAM    19 HET  QM3     3.50  #     1M   15360.0      cormaN25   2
         HAM    64 TRP  HZ2     2.40  #   s 5    32400.0      cormaN25  54
         QM3    19 HET  HT4A    4.60  #     1M    8107.0      cormaN25   6
         QM3    19 HET  QT4     4.40  # m s 1M   24170.0      cormaN25   4
         QM3    62 PRO  HB2     5.40  #     5M    2535.0      cormaN25  91
         QM3    64 TRP  HZ2     3.70  #     5M   16890.0      cormaN25  52
         QM3    64 TRP  HH2     4.20  #     5M    8336.0      cormaN25  53
         HT4A   19 HET  HBM     3.40  #   s 1    35540.0      cormaN25  23
         HT4A   26 VAL  QG2     4.40  #     5M    7398.0      cormaN25  96
         HT4A   62 PRO  QG      5.40  # m   5      797.0*2    cormaN25  99
         QT4    62 PRO  QG      5.60  # m   5M    5850.0*2    cormaN25 126
         HBM    19 HET  QM5     4.00  #     1M    8231.0      cormaN25  10
         HBM    26 VAL  HB      3.90  #     5     1491.0      cormaN25  58
         HBM    26 VAL  QG2     3.40  #   s 5M   24830.0      cormaN25  57
         QM5    19 HET  QAP6    4.20  #     1M    6250.0      cormaN25  11
         QM5    19 HET  QBP6    3.70  #     1M   12060.0      cormaN25  12
         QM5    26 VAL  HB      4.30  #     5M    8200.0      cormaN25  35
         QM5    26 VAL  QG1     4.90  # m   5M   12790.0      cormaN25  34
         QM5    26 VAL  QG2     4.70  # m   5M   15970.0      cormaN25  39
         QM5    60 ALA  QB      4.80  # m   5M   14520.0      cormaN25  61
         QAP6   19 HET  QBP6    3.00  #     1     4951.0      cormaN25 120
 37 ILE  
         QG2    41 LEU  QD2     4.40  # m s 5M   52960.0      cormaN25 127
 54 ILE  
         HG13   64 TRP  HD1     3.80  #     5     1746.0      cormaN25 129
 62 PRO  
         QG     64 TRP  HZ2     3.90  # m   5     6235.0*2    cormaN25  87
  6 LEU  
         QD2    71 ASP- HB3     5.80  #     5M   16746.4      c6oxD2O.  99
         QD2    72 GLU- HA      6.00  #   w 5M    5029.2      c6oxD2O. 102
  7 GLY  
         HA2    76 VAL  HA      3.20  #     4    41778.0      c6oxD2O.  71
         HA2    76 VAL  QG2     5.20  #     5M   29216.0      c6oxD2O.  72
 10 VAL  
         QG1    19 HET  QT2     7.00  # m w 5M    5937.8      c6oxD2O. 124
 11 PHE  
         CZ     76 VAL  QG1     8.00  # r w 5M    7313.9*2    c6oxD2O.  78
         HZ     15 CYSS QB      6.00  # m   5     4346.1*2    c6oxD2O.  48
         HZ     16 ALA  HA      3.90  #     5    14938.0      c6oxD2O.  47
         HZ     19 HET  HB3     3.50  #     5    27720.0      c6oxD2O.  45
         HZ     80 VAL  QG1     6.00  #   w 5M   13376.0      c6oxD2O.  77
 15 CYSS 
         QB     19 HET  HB3     6.00  # m w 5     3417.7*2    c6oxD2O.  49
         QB     19 HET  HT2A    6.00  # m   5     4380.2*2    c6oxD2O. 107
 16 ALA  
         HA     19 HET  HB2     5.00  #   w 3     6894.8      c6oxD2O.  79
 18 CYSS 
         HA     25 ASN  HB3     4.40  #     5     8256.6      c6oxD2O. 118
 19 HET  
         HA     19 HET  HB2     5.00 >#   w 2     6316.2      c6oxD2O.  12
         HA     19 HET  HB3     3.70 <#     2    32318.0      c6oxD2O.  10
         HA     24 ASN  HA      3.30  #     4    37752.0      c6oxD2O.   6
         QM1    54 ILE  HG12    6.00  #   w 5M    8819.8      c6oxD2O. 136
         QT2    54 ILE  QG2     6.00  # m   5M   37928.0      c6oxD2O. 110
         QT2    54 ILE  HG12    5.10  #     5M   34628.0      c6oxD2O. 108
         QT2    68 LEU  QD2     7.00  # m w 5M   10212.4      c6oxD2O. 112
         QT2    76 VAL  QG1     7.00  # m w 5M   11831.6      c6oxD2O. 114
         QT2    76 VAL  QG2     7.00  # m   5M   14678.4      c6oxD2O. 122
         QM5    59 GLY  HA2     6.00  #   w 5M    4708.0      c6oxD2O. 128
         QM5    60 ALA  HA      6.00  #   w 5M    3858.8      c6oxD2O. 130
         QM5    61 MET  QB      7.00  # m w 5M    1149.5*2    c6oxD2O. 134
         QAP6   27 ILE  HB      5.20  #   w 5     3973.2      c6oxD2O. 119
         QAP6   27 ILE  QG1     6.00  # m w 5     1145.1*2    c6oxD2O. 120
         QAP6   30 HIS  QB      5.40  # m   5     7954.1*2    c6oxD2O. 125
         QBP6   58 LYS+ QG      6.00  # m w 5     3786.2*2    c6oxD2O. 126
         QBP6   58 LYS+ QD      6.00  # m w 5     1636.8*2    c6oxD2O. 127
         QBP6   60 ALA  QB      6.00  #   w 5M    5777.2      c6oxD2O. 132
 24 ASN  
         HA     24 ASN  HB2     3.40  #     2    52250.0      c6oxD2O.   4
         HA     24 ASN  HB3     3.40  #     2    51634.0      c6oxD2O.   5
         HA     25 ASN  HB2     5.00  #   w 2     4857.6      c6oxD2O.  17
         HB2    28 PRO  HA      4.00 <#     3   107272.0      c6oxD2O.  13
         HB3    28 PRO  HA      4.60 >#     3    53460.0      c6oxD2O.  14
         HB3    30 HIS  QB      5.90  # m   5     4699.2*2    c6oxD2O.  80
 27 ILE  
         HB     30 HIS  QB      4.30  # m   5    37367.0*2    c6oxD2O.  73
         HB     30 HIS  HD2     4.80  #     5     5117.2      c6oxD2O.  95
         QG2    28 PRO  HD3     6.00  #   w 5M   10709.6      c6oxD2O.  68
         QG2    30 HIS  HA      6.00  #   w 5M    2941.4      c6oxD2O.  75
 28 PRO  
         HA     28 PRO  HD3     4.50  #     1    12612.6      c6oxD2O.  84
 30 HIS  
         HA     36 ALA  QB      5.50  #     5M   22616.0      c6oxD2O. 104
 51 VAL  
         QQG    52 TYR  HA      7.40  #   w 5M    5263.5*2    c6oxD2O.  90
 54 ILE  
         HA     54 ILE  HB      3.80  #     2    29502.0      c6oxD2O.  87
         HA     54 ILE  QG2     5.80  #     1M   12388.2      c6oxD2O.  86
         QG2    73 ILE  QD1     6.00  # m   5M   35860.0      c6oxD2O. 116
 56 ASN  
         HA     63 ALA  QB      4.20  #     5M   87032.0      c6oxD2O.  65
 57 GLY  
         HA1    63 ALA  HA      3.10  #     4    44418.0      c6oxD2O.  55
         HA2    63 ALA  HA      2.90  #     4    63272.0      c6oxD2O.  57
         HA2    63 ALA  QB      4.60 <#     5M   56518.0      c6oxD2O.  60
 62 PRO  
         HB2    64 TRP  HZ2     4.00  #     5    13378.2      c6oxD2O. 105
 64 TRP  
         HA     68 LEU  HG      4.40  #     5     8478.8      c6oxD2O.  66
 68 LEU  
         QD2    72 GLU- QB      7.00  # m w 5M    2066.9*2    c6oxD2O. 100
 70 GLU- 
         HA     73 ILE  HG13    3.90  #     5    14656.4      c6oxD2O.  97
 85 ALA  
         QB     86 GLY  HA1     6.00  #   w 2M    3295.6      c6oxD2O. 121
 86 GLY  
         HA1    88 LYS+ HB3     5.00  #   w 3    11374.0      c6oxD2O.  91
 15 CYSS
         SG     19 HET  CAB     2.10  3.00E+00
 18 CYSS
         SG     19 HET  CAC     2.10  3.00E+00
 19 HET
         ME     19 HET  NA      2.10  3.00E+00	
         ME     19 HET  NB      2.10  3.00E+00	
         ME     19 HET  NC      2.10  3.00E+00	
         ME     19 HET  ND      2.10  3.00E+00	
         NE2    19 HET  NA      2.90  3.00E+00	
         NE2    19 HET  NB      2.90  3.00E+00	
         NE2    19 HET  NC      2.90  3.00E+00	
         NE2    19 HET  ND      2.90  3.00E+00	
         ME     19 HET  C1A     3.14  3.00E+00	
         ME     19 HET  C1B     3.14  3.00E+00	
         ME     19 HET  C1C     3.14  3.00E+00	
         ME     19 HET  C1D     3.14  3.00E+00	
         ME     19 HET  CHA     3.47  3.00E+00	
         ME     19 HET  CHB     3.47  3.00E+00	
         ME     19 HET  CHC     3.47  3.00E+00	
         ME     19 HET  CHD     3.47  3.00E+00	
         ME     61 MET  SD      2.45  3.00E+00	  
         NA     61 MET  SD      3.20  3.00E+00	
         NB     61 MET  SD      3.20  3.00E+00	  
         NC     61 MET  SD      3.20  3.00E+00	 
         ND     61 MET  SD      3.20  3.00E+00	  
 61 MET
         HN     61 MET  HA      5.00  3.00E+00	
         HN     61 MET  HB2     5.00  3.00E+00	
         HN     61 MET  HB3     5.00  3.00E+00	
         HA     61 MET  HB2     5.00  3.00E+00	
         HA     61 MET  HB3     5.00  3.00E+00	
         HB2    61 MET  HG2     5.00  3.00E+00	
         HB2    61 MET  HG3     5.00  3.00E+00	
         HB3    61 MET  HG2     5.00  3.00E+00	
         HB3    61 MET  HG3     5.00  3.00E+00	
 19 HET
         HD1    24 ASN  HA      5.00  3.00E+00	
         HD1    24 ASN  HB2     5.00  3.00E+00
 14 ASN
         HA     15 CYSS HN      4.00  3.00E+00
 32 LEU
         HA     33 GLN  HN      4.00  3.00E+00
 52 TYR
         HA     53 GLN  HN      4.00  3.00E+00 	

  Entry H atom name         Submitted Coord H atom name
    1   1H    GLU   1          1HN       GLU   1   4.090  -3.082 -12.540
    2   2H    GLU   1          2HN       GLU   1   2.564  -2.933 -13.123
    3   3H    GLU   1          3HN       GLU   1   3.638  -3.908 -13.930
    4    HA   GLU   1           HA       GLU   1   3.253  -1.727 -14.930
    5   1HB   GLU   1          3HB       GLU   1   6.131  -1.990 -13.899
    6   2HB   GLU   1          2HB       GLU   1   5.485  -3.145 -15.076
    7   1HG   GLU   1          2HG       GLU   1   5.511  -0.156 -15.612
    8   2HG   GLU   1          3HG       GLU   1   6.816  -1.265 -16.055
    9    H    ALA   2           HN       ALA   2   3.178   0.498 -14.536
   10    HA   ALA   2           HA       ALA   2   2.055   1.794 -12.788
   11   1HB   ALA   2          2HB       ALA   2   4.633   1.331 -11.229
   12   2HB   ALA   2          1HB       ALA   2   3.380   2.472 -10.791
   13   3HB   ALA   2          3HB       ALA   2   2.999   0.741 -10.791
   14    H    ASP   3           HN       ASP   3   2.356   4.043 -12.629
   15    HA   ASP   3           HA       ASP   3   5.018   5.115 -13.198
   16   1HB   ASP   3          2HB       ASP   3   3.698   5.449 -15.294
   17   2HB   ASP   3          3HB       ASP   3   2.527   6.409 -14.372
   18    H    LEU   4           HN       LEU   4   5.546   6.333 -11.549
   19    HA   LEU   4           HA       LEU   4   4.128   6.567  -9.125
   20   1HB   LEU   4          2HB       LEU   4   6.524   7.884 -10.412
   21   2HB   LEU   4          3HB       LEU   4   5.846   8.666  -8.997
   22    HG   LEU   4           HG       LEU   4   7.768   7.043  -8.629
   23   1HD1  LEU   4          3HD1      LEU   4   6.410   7.990  -6.830
   24   2HD1  LEU   4          1HD1      LEU   4   5.204   6.705  -7.039
   25   3HD1  LEU   4          2HD1      LEU   4   6.860   6.312  -6.494
   26   1HD2  LEU   4          1HD2      LEU   4   6.897   5.140 -10.011
   27   2HD2  LEU   4          2HD2      LEU   4   7.294   4.694  -8.343
   28   3HD2  LEU   4          3HD2      LEU   4   5.604   4.895  -8.814
   29    H    ALA   5           HN       ALA   5   4.153   8.691 -11.987
   30    HA   ALA   5           HA       ALA   5   3.018  11.029 -10.929
   31   1HB   ALA   5          1HB       ALA   5   2.530   9.625 -13.597
   32   2HB   ALA   5          2HB       ALA   5   2.090  11.305 -13.237
   33   3HB   ALA   5          3HB       ALA   5   3.800  10.815 -13.246
   34    H    LEU   6           HN       LEU   6   1.377   8.068 -12.136
   35    HA   LEU   6           HA       LEU   6  -1.246   9.136 -11.433
   36   1HB   LEU   6          2HB       LEU   6  -0.907   7.607 -13.368
   37   2HB   LEU   6          3HB       LEU   6  -0.412   6.325 -12.256
   38    HG   LEU   6           HG       LEU   6  -2.682   6.446 -11.172
   39   1HD1  LEU   6          1HD1      LEU   6  -3.282   8.378 -13.457
   40   2HD1  LEU   6          2HD1      LEU   6  -4.511   7.573 -12.463
   41   3HD1  LEU   6          3HD1      LEU   6  -3.403   8.718 -11.713
   42   1HD2  LEU   6          3HD2      LEU   6  -2.642   5.937 -14.179
   43   2HD2  LEU   6          1HD2      LEU   6  -2.193   4.776 -12.909
   44   3HD2  LEU   6          2HD2      LEU   6  -3.869   5.336 -13.047
   45    H    GLY   7           HN       GLY   7   0.930   6.529 -10.246
   46   1HA   GLY   7          2HA       GLY   7  -0.670   5.383  -8.316
   47   2HA   GLY   7          3HA       GLY   7   1.092   5.517  -8.179
   48    H    LYS   8           HN       LYS   8   1.417   8.315  -7.846
   49    HA   LYS   8           HA       LYS   8   0.772   8.371  -5.028
   50   1HB   LYS   8          2HB       LYS   8   2.283  10.061  -4.813
   51   2HB   LYS   8          3HB       LYS   8   2.904   9.157  -6.170
   52   1HG   LYS   8          2HG       LYS   8   3.073  11.090  -7.246
   53   2HG   LYS   8          3HG       LYS   8   1.341  11.091  -7.467
   54   1HD   LYS   8          2HD       LYS   8   2.967  12.371  -5.212
   55   2HD   LYS   8          3HD       LYS   8   2.120  13.217  -6.516
   56   1HE   LYS   8          2HE       LYS   8  -0.073  12.461  -5.583
   57   2HE   LYS   8          3HE       LYS   8   0.760  11.620  -4.268
   58   1HZ   LYS   8          1HNZ      LYS   8   0.833  14.527  -4.715
   59   2HZ   LYS   8          2HNZ      LYS   8  -0.053  13.748  -3.601
   60   3HZ   LYS   8          3HNZ      LYS   8   1.567  13.713  -3.479
   61    H    ALA   9           HN       ALA   9  -0.654   9.727  -7.965
   62    HA   ALA   9           HA       ALA   9  -2.042  11.878  -6.759
   63   1HB   ALA   9          3HB       ALA   9  -1.734  11.601  -9.227
   64   2HB   ALA   9          1HB       ALA   9  -2.903  10.262  -9.199
   65   3HB   ALA   9          2HB       ALA   9  -3.420  11.893  -8.758
   66    H    VAL  10           HN       VAL  10  -2.813   8.477  -7.349
   67    HA   VAL  10           HA       VAL  10  -5.402   8.474  -6.132
   68    HB   VAL  10           HB       VAL  10  -3.653   6.045  -5.911
   69   1HG1  VAL  10          1HG1      VAL  10  -6.539   6.449  -6.697
   70   2HG1  VAL  10          2HG1      VAL  10  -5.677   4.902  -6.691
   71   3HG1  VAL  10          3HG1      VAL  10  -5.876   5.770  -5.178
   72   1HG2  VAL  10          3HG2      VAL  10  -4.614   7.211  -8.554
   73   2HG2  VAL  10          1HG2      VAL  10  -2.959   6.705  -8.092
   74   3HG2  VAL  10          2HG2      VAL  10  -4.188   5.511  -8.301
   75    H    PHE  11           HN       PHE  11  -2.123   7.645  -4.849
   76    HA   PHE  11           HA       PHE  11  -2.787   6.787  -2.319
   77   1HB   PHE  11          2HB       PHE  11  -0.491   6.877  -3.295
   78   2HB   PHE  11          3HB       PHE  11  -0.453   8.606  -3.008
   79    HD1  PHE  11          1HD       PHE  11  -0.274   9.545  -0.732
   80    HD2  PHE  11          2HD       PHE  11  -0.203   5.286  -1.442
   81    HE1  PHE  11          1HE       PHE  11   0.556   9.171   1.563
   82    HE2  PHE  11          2HE       PHE  11   0.551   4.921   0.882
   83    HZ   PHE  11           HZ       PHE  11   0.970   6.852   2.379
   84    H    ASP  12           HN       ASP  12  -2.156  10.117  -3.303
   85    HA   ASP  12           HA       ASP  12  -2.303  11.507  -0.946
   86   1HB   ASP  12          2HB       ASP  12  -1.935  12.173  -3.509
   87   2HB   ASP  12          3HB       ASP  12  -3.625  12.661  -3.408
   88    H    GLY  13           HN       GLY  13  -5.081  10.348  -2.909
   89   1HA   GLY  13          2HA       GLY  13  -7.020  11.765  -1.147
   90   2HA   GLY  13          3HA       GLY  13  -7.328  10.993  -2.706
   91    H    ASN  14           HN       ASN  14  -5.756   8.548  -1.999
   92    HA   ASN  14           HA       ASN  14  -8.177   7.269  -0.920
   93   1HB   ASN  14          2HB       ASN  14  -5.905   6.218  -2.636
   94   2HB   ASN  14          3HB       ASN  14  -7.195   5.217  -1.989
   95   1HD2  ASN  14          2HND      ASN  14  -7.895   7.675  -5.183
   96   2HD2  ASN  14          1HND      ASN  14  -6.639   8.091  -4.038
   97    H    CYS  15           HN       CYS  15  -4.607   7.118  -0.586
   98    HA   CYS  15           HA       CYS  15  -4.891   4.998   1.463
   99   1HB   CYS  15          2HB       CYS  15  -2.450   6.053   0.104
  100   2HB   CYS  15          3HB       CYS  15  -2.539   4.594   1.094
  101    H    ALA  16           HN       ALA  16  -3.691   8.303   0.959
  102    HA   ALA  16           HA       ALA  16  -1.849   8.475   3.046
  103   1HB   ALA  16          3HB       ALA  16  -2.058  10.089   1.156
  104   2HB   ALA  16          1HB       ALA  16  -3.591  10.668   1.840
  105   3HB   ALA  16          2HB       ALA  16  -2.078  10.910   2.730
  106    H    ALA  17           HN       ALA  17  -5.336   8.925   2.932
  107    HA   ALA  17           HA       ALA  17  -5.840  10.232   5.221
  108   1HB   ALA  17          2HB       ALA  17  -7.585   9.587   3.620
  109   2HB   ALA  17          3HB       ALA  17  -7.436   7.882   4.112
  110   3HB   ALA  17          1HB       ALA  17  -8.056   9.090   5.258
  111    H    CYS  18           HN       CYS  18  -4.823   6.871   4.910
  112    HA   CYS  18           HA       CYS  18  -4.726   6.600   7.885
  113   1HB   CYS  18          2HB       CYS  18  -4.752   4.502   5.741
  114   2HB   CYS  18          3HB       CYS  18  -4.394   4.187   7.456
  115    H    HIS  19           HN       HIS  19  -2.834   5.908   4.878
  116    HA   HIS  19           HA       HIS  19  -0.501   5.612   6.606
  117   1HB   HIS  19          2HB       HIS  19  -0.894   5.002   3.679
  118   2HB   HIS  19          3HB       HIS  19   0.535   4.594   4.634
  119    HD1  HIS  19           HND      HIS  19   0.139   2.835   6.730
  120    HD2  HIS  19           HD       HIS  19  -2.651   3.143   3.598
  121    HE1  HIS  19           HE       HIS  19  -0.995   0.543   6.542
  122    H    ALA  20           HN       ALA  20  -1.438   8.474   5.707
  123    HA   ALA  20           HA       ALA  20   0.216   9.747   4.020
  124   1HB   ALA  20          3HB       ALA  20  -0.452  10.630   6.849
  125   2HB   ALA  20          1HB       ALA  20   0.227  11.689   5.595
  126   3HB   ALA  20          2HB       ALA  20  -1.373  10.976   5.367
  127    H    GLY  21           HN       GLY  21   2.339   9.863   3.601
  128   1HA   GLY  21          2HA       GLY  21   4.603   9.891   3.829
  129   2HA   GLY  21          3HA       GLY  21   4.355  10.452   5.489
  130    H    GLY  22           HN       GLY  22   3.086   7.311   4.384
  131   1HA   GLY  22          2HA       GLY  22   3.801   5.146   4.790
  132   2HA   GLY  22          3HA       GLY  22   5.410   5.747   5.239
  133    H    GLY  23           HN       GLY  23   2.121   6.434   6.422
  134   1HA   GLY  23          2HA       GLY  23   2.958   5.768   9.245
  135   2HA   GLY  23          3HA       GLY  23   1.848   7.059   8.767
  136    H    ASN  24           HN       ASN  24   0.171   6.220  10.067
  137    HA   ASN  24           HA       ASN  24  -1.596   4.491   8.675
  138   1HB   ASN  24          2HB       ASN  24  -0.002   2.960  10.216
  139   2HB   ASN  24          3HB       ASN  24  -1.060   3.571  11.476
  140   1HD2  ASN  24          2HND      ASN  24  -2.340   0.549   9.086
  141   2HD2  ASN  24          1HND      ASN  24  -0.682   1.130   9.175
  142    H    ASN  25           HN       ASN  25  -3.611   4.336  10.206
  143    HA   ASN  25           HA       ASN  25  -3.832   6.665  12.079
  144   1HB   ASN  25          2HB       ASN  25  -4.999   7.158   9.993
  145   2HB   ASN  25          3HB       ASN  25  -5.951   5.667  10.122
  146   1HD2  ASN  25          2HND      ASN  25  -7.630   8.861  11.539
  147   2HD2  ASN  25          1HND      ASN  25  -6.625   8.668  10.109
  148    H    VAL  26           HN       VAL  26  -5.298   3.561  11.017
  149    HA   VAL  26           HA       VAL  26  -6.598   3.095  13.516
  150    HB   VAL  26           HB       VAL  26  -5.959   1.146  11.271
  151   1HG1  VAL  26          1HG1      VAL  26  -8.068   1.075  13.474
  152   2HG1  VAL  26          2HG1      VAL  26  -7.948  -0.072  12.127
  153   3HG1  VAL  26          3HG1      VAL  26  -6.667  -0.008  13.341
  154   1HG2  VAL  26          3HG2      VAL  26  -8.389   2.934  11.694
  155   2HG2  VAL  26          1HG2      VAL  26  -7.217   3.058  10.365
  156   3HG2  VAL  26          2HG2      VAL  26  -8.263   1.643  10.481
  157    H    ILE  27           HN       ILE  27  -3.605   1.702  12.064
  158    HA   ILE  27           HA       ILE  27  -2.865   0.616  14.777
  159    HB   ILE  27           HB       ILE  27  -2.148  -0.533  12.073
  160   1HG1  ILE  27          2HG1      ILE  27  -4.511  -0.936  12.621
  161   2HG1  ILE  27          3HG1      ILE  27  -3.509  -2.383  12.524
  162   1HG2  ILE  27          1HG2      ILE  27  -1.494  -1.364  14.937
  163   2HG2  ILE  27          2HG2      ILE  27  -1.319  -2.437  13.537
  164   3HG2  ILE  27          3HG2      ILE  27  -0.357  -0.957  13.648
  165   1HD1  ILE  27          3HD       ILE  27  -4.389  -1.074  15.137
  166   2HD1  ILE  27          1HD       ILE  27  -5.134  -2.493  14.381
  167   3HD1  ILE  27          2HD       ILE  27  -3.471  -2.591  14.967
  168    HA   PRO  28           HA       PRO  28   0.154   3.839  13.471
  169   1HB   PRO  28          2HB       PRO  28   0.705   4.981  15.862
  170   2HB   PRO  28          3HB       PRO  28  -0.870   5.196  15.053
  171   1HG   PRO  28          2HG       PRO  28  -0.197   3.166  17.203
  172   2HG   PRO  28          3HG       PRO  28  -1.539   4.351  17.211
  173   1HD   PRO  28          2HD       PRO  28  -1.888   1.791  16.379
  174   2HD   PRO  28          3HD       PRO  28  -2.728   3.138  15.550
  175    H    ASP  29           HN       ASP  29   1.080   1.470  13.122
  176    HA   ASP  29           HA       ASP  29   3.830   1.486  14.114
  177   1HB   ASP  29          2HB       ASP  29   2.721   0.297  15.966
  178   2HB   ASP  29          3HB       ASP  29   1.976  -0.839  14.827
  179    H    HIS  30           HN       HIS  30   1.274  -0.416  12.542
  180    HA   HIS  30           HA       HIS  30   2.815  -1.548  10.393
  181   1HB   HIS  30          2HB       HIS  30  -0.115  -0.945  10.921
  182   2HB   HIS  30          3HB       HIS  30   0.409  -1.645   9.416
  183    HD1  HIS  30           HND      HIS  30  -0.300  -4.060   9.486
  184    HD2  HIS  30           HD       HIS  30   1.490  -2.752  13.036
  185    HE1  HIS  30           HE       HIS  30  -0.663  -5.923  11.229
  186    H    THR  31           HN       THR  31   4.071   0.091   9.388
  187    HA   THR  31           HA       THR  31   2.869   2.629   8.515
  188    HB   THR  31           HB       THR  31   5.238   3.082   7.843
  189    HG1  THR  31           HOG      THR  31   6.013   0.706   9.038
  190   1HG2  THR  31          3HG       THR  31   5.059   2.049  10.636
  191   2HG2  THR  31          1HG       THR  31   6.384   2.927   9.836
  192   3HG2  THR  31          2HG       THR  31   4.782   3.701  10.044
  193    H    LEU  32           HN       LEU  32   5.010   2.277   6.152
  194    HA   LEU  32           HA       LEU  32   4.190   0.001   4.786
  195   1HB   LEU  32          2HB       LEU  32   4.129   2.756   3.396
  196   2HB   LEU  32          3HB       LEU  32   3.829   1.239   2.536
  197    HG   LEU  32           HG       LEU  32   1.962   2.462   4.604
  198   1HD1  LEU  32          1HD1      LEU  32   1.949   2.628   1.592
  199   2HD1  LEU  32          2HD1      LEU  32   0.586   3.082   2.629
  200   3HD1  LEU  32          3HD1      LEU  32   2.117   3.973   2.743
  201   1HD2  LEU  32          1HD2      LEU  32   1.778  -0.067   4.154
  202   2HD2  LEU  32          2HD2      LEU  32   0.354   0.880   3.680
  203   3HD2  LEU  32          3HD2      LEU  32   1.521   0.343   2.448
  204    H    GLN  33           HN       GLN  33   6.379   0.740   6.211
  205    HA   GLN  33           HA       GLN  33   8.436   0.665   3.990
  206   1HB   GLN  33          2HB       GLN  33  10.083   0.974   5.919
  207   2HB   GLN  33          3HB       GLN  33   9.130   2.386   5.432
  208   1HG   GLN  33          2HG       GLN  33   7.798   2.351   7.293
  209   2HG   GLN  33          3HG       GLN  33   7.887   0.584   7.400
  210   1HE2  GLN  33          2HNE      GLN  33  10.984   2.836   9.040
  211   2HE2  GLN  33          1HNE      GLN  33  10.198   3.397   7.574
  212    H    LYS  34           HN       LYS  34  10.276  -0.866   4.389
  213    HA   LYS  34           HA       LYS  34   9.025  -3.302   4.233
  214   1HB   LYS  34          2HB       LYS  34  10.959  -4.386   3.708
  215   2HB   LYS  34          3HB       LYS  34  11.062  -2.808   2.977
  216   1HG   LYS  34          2HG       LYS  34  12.429  -2.940   5.609
  217   2HG   LYS  34          3HG       LYS  34  12.914  -4.229   4.516
  218   1HD   LYS  34          2HD       LYS  34  14.436  -2.338   4.335
  219   2HD   LYS  34          3HD       LYS  34  13.626  -2.701   2.799
  220   1HE   LYS  34          2HE       LYS  34  12.083  -0.875   3.090
  221   2HE   LYS  34          3HE       LYS  34  12.624  -0.563   4.735
  222   1HZ   LYS  34          1HNZ      LYS  34  14.293  -0.110   2.279
  223   2HZ   LYS  34          2HNZ      LYS  34  13.412   0.983   3.035
  224   3HZ   LYS  34          3HNZ      LYS  34  14.680   0.348   3.824
  225    H    ALA  35           HN       ALA  35  10.616  -2.045   7.108
  226    HA   ALA  35           HA       ALA  35  10.662  -4.430   8.620
  227   1HB   ALA  35          3HB       ALA  35  11.726  -2.299   9.326
  228   2HB   ALA  35          1HB       ALA  35  10.111  -1.606   9.605
  229   3HB   ALA  35          2HB       ALA  35  10.668  -2.973  10.583
  230    H    ALA  36           HN       ALA  36   7.912  -2.478   7.617
  231    HA   ALA  36           HA       ALA  36   6.086  -3.764   9.565
  232   1HB   ALA  36          2HB       ALA  36   5.637  -1.639   7.417
  233   2HB   ALA  36          3HB       ALA  36   4.361  -2.363   8.397
  234   3HB   ALA  36          1HB       ALA  36   5.650  -1.430   9.182
  235    H    ILE  37           HN       ILE  37   6.365  -3.270   6.014
  236    HA   ILE  37           HA       ILE  37   4.356  -5.078   5.286
  237    HB   ILE  37           HB       ILE  37   6.808  -4.336   3.709
  238   1HG1  ILE  37          2HG1      ILE  37   4.160  -2.986   4.129
  239   2HG1  ILE  37          3HG1      ILE  37   5.805  -2.322   4.245
  240   1HG2  ILE  37          3HG2      ILE  37   5.502  -6.360   2.824
  241   2HG2  ILE  37          1HG2      ILE  37   4.104  -5.278   2.683
  242   3HG2  ILE  37          2HG2      ILE  37   5.566  -4.992   1.722
  243   1HD1  ILE  37          2HD       ILE  37   6.056  -2.519   1.785
  244   2HD1  ILE  37          3HD       ILE  37   4.349  -3.009   1.688
  245   3HD1  ILE  37          1HD       ILE  37   4.776  -1.409   2.305
  246    H    GLU  38           HN       GLU  38   7.911  -5.851   5.603
  247    HA   GLU  38           HA       GLU  38   7.948  -8.461   4.749
  248   1HB   GLU  38          2HB       GLU  38   9.415  -7.121   7.051
  249   2HB   GLU  38          3HB       GLU  38   9.705  -8.801   6.602
  250   1HG   GLU  38          2HG       GLU  38  10.381  -8.207   4.365
  251   2HG   GLU  38          3HG       GLU  38  10.036  -6.485   4.665
  252    H    GLN  39           HN       GLN  39   6.620  -7.359   7.874
  253    HA   GLN  39           HA       GLN  39   6.082 -10.244   8.557
  254   1HB   GLN  39          2HB       GLN  39   5.917  -9.575  10.864
  255   2HB   GLN  39          3HB       GLN  39   7.506  -9.257  10.158
  256   1HG   GLN  39          2HG       GLN  39   6.847  -6.840   9.887
  257   2HG   GLN  39          3HG       GLN  39   5.358  -7.196  10.773
  258   1HE2  GLN  39          2HNE      GLN  39   8.481  -6.165  12.921
  259   2HE2  GLN  39          1HNE      GLN  39   8.140  -5.688  11.259
  260    H    PHE  40           HN       PHE  40   4.557  -6.992   8.549
  261    HA   PHE  40           HA       PHE  40   2.044  -8.166   9.395
  262   1HB   PHE  40          2HB       PHE  40   2.622  -5.307   8.561
  263   2HB   PHE  40          3HB       PHE  40   1.221  -5.940   9.397
  264    HD1  PHE  40          1HD       PHE  40   2.240  -7.571  11.593
  265    HD2  PHE  40          2HD       PHE  40   3.668  -3.831  10.007
  266    HE1  PHE  40          1HE       PHE  40   3.269  -7.028  13.773
  267    HE2  PHE  40          2HE       PHE  40   4.697  -3.300  12.199
  268    HZ   PHE  40           HZ       PHE  40   4.485  -4.873  14.077
  269    H    LEU  41           HN       LEU  41   3.422  -7.546   6.230
  270    HA   LEU  41           HA       LEU  41   0.744  -7.754   4.930
  271   1HB   LEU  41          2HB       LEU  41   2.438  -6.231   4.028
  272   2HB   LEU  41          3HB       LEU  41   3.549  -7.520   3.853
  273    HG   LEU  41           HG       LEU  41   2.972  -7.508   1.728
  274   1HD1  LEU  41          1HD1      LEU  41   0.469  -8.937   2.678
  275   2HD1  LEU  41          2HD1      LEU  41   0.998  -8.822   1.002
  276   3HD1  LEU  41          3HD1      LEU  41   2.033  -9.649   2.166
  277   1HD2  LEU  41          3HD2      LEU  41   0.336  -6.234   2.447
  278   2HD2  LEU  41          1HD2      LEU  41   1.813  -5.436   1.869
  279   3HD2  LEU  41          2HD2      LEU  41   0.918  -6.529   0.804
  280    H    ASP  42           HN       ASP  42  -0.033  -9.816   5.298
  281    HA   ASP  42           HA       ASP  42   1.482 -12.197   5.556
  282   1HB   ASP  42          2HB       ASP  42  -0.920 -11.902   6.190
  283   2HB   ASP  42          3HB       ASP  42  -1.346 -11.895   4.465
  284    H    GLY  43           HN       GLY  43   2.829 -13.011   4.054
  285   1HA   GLY  43          2HA       GLY  43   2.977 -13.973   1.715
  286   2HA   GLY  43          3HA       GLY  43   2.415 -12.398   1.141
  287    H    GLY  44           HN       GLY  44   3.962 -11.015   3.380
  288   1HA   GLY  44          2HA       GLY  44   6.066 -10.311   3.890
  289   2HA   GLY  44          3HA       GLY  44   6.779 -11.599   2.904
  290    H    PHE  45           HN       PHE  45   8.096  -9.412   2.660
  291    HA   PHE  45           HA       PHE  45   7.063  -7.244   1.218
  292   1HB   PHE  45          2HB       PHE  45   9.096  -7.381   2.703
  293   2HB   PHE  45          3HB       PHE  45  10.027  -7.989   1.355
  294    HD1  PHE  45          1HD       PHE  45  10.400  -6.436  -0.678
  295    HD2  PHE  45          2HD       PHE  45   8.514  -5.187   2.956
  296    HE1  PHE  45          1HE       PHE  45  10.642  -4.058  -1.360
  297    HE2  PHE  45          2HE       PHE  45   8.404  -2.829   2.098
  298    HZ   PHE  45           HZ       PHE  45   9.571  -2.261   0.014
  299    H    ASN  46           HN       ASN  46   5.933  -8.157  -0.623
  300    HA   ASN  46           HA       ASN  46   7.735  -8.383  -2.982
  301   1HB   ASN  46          2HB       ASN  46   5.346 -10.207  -2.546
  302   2HB   ASN  46          3HB       ASN  46   6.430 -10.161  -3.932
  303   1HD2  ASN  46          2HND      ASN  46   7.515 -11.961  -0.384
  304   2HD2  ASN  46          1HND      ASN  46   6.268 -10.708  -0.475
  305    H    ILE  47           HN       ILE  47   6.732  -7.797  -4.893
  306    HA   ILE  47           HA       ILE  47   4.743  -5.676  -4.604
  307    HB   ILE  47           HB       ILE  47   6.444  -5.310  -6.276
  308   1HG1  ILE  47          2HG1      ILE  47   4.976  -5.112  -8.396
  309   2HG1  ILE  47          3HG1      ILE  47   3.651  -5.772  -7.449
  310   1HG2  ILE  47          3HG2      ILE  47   6.989  -7.643  -6.884
  311   2HG2  ILE  47          1HG2      ILE  47   5.439  -7.751  -7.765
  312   3HG2  ILE  47          2HG2      ILE  47   6.701  -6.631  -8.293
  313   1HD1  ILE  47          1HD       ILE  47   3.970  -3.866  -5.816
  314   2HD1  ILE  47          2HD       ILE  47   5.267  -3.239  -6.853
  315   3HD1  ILE  47          3HD       ILE  47   3.602  -3.312  -7.461
  316    H    GLU  48           HN       GLU  48   4.874  -8.979  -5.972
  317    HA   GLU  48           HA       GLU  48   2.251  -9.100  -6.942
  318   1HB   GLU  48          2HB       GLU  48   3.884 -11.393  -5.763
  319   2HB   GLU  48          3HB       GLU  48   2.575 -11.481  -6.952
  320   1HG   GLU  48          2HG       GLU  48   4.287 -11.469  -8.461
  321   2HG   GLU  48          3HG       GLU  48   4.247  -9.738  -8.249
  322    H    ALA  49           HN       ALA  49   3.536  -9.653  -3.680
  323    HA   ALA  49           HA       ALA  49   1.095 -10.616  -2.512
  324   1HB   ALA  49          3HB       ALA  49   3.331 -10.932  -1.483
  325   2HB   ALA  49          1HB       ALA  49   3.412  -9.186  -1.143
  326   3HB   ALA  49          2HB       ALA  49   2.164 -10.195  -0.385
  327    H    ILE  50           HN       ILE  50   2.556  -7.329  -2.743
  328    HA   ILE  50           HA       ILE  50   0.485  -5.944  -1.308
  329    HB   ILE  50           HB       ILE  50   3.049  -5.390  -2.276
  330   1HG1  ILE  50          2HG1      ILE  50   0.972  -3.501  -1.130
  331   2HG1  ILE  50          3HG1      ILE  50   2.054  -4.585  -0.228
  332   1HG2  ILE  50          3HG2      ILE  50   2.045  -4.689  -4.492
  333   2HG2  ILE  50          1HG2      ILE  50   1.138  -3.464  -3.577
  334   3HG2  ILE  50          2HG2      ILE  50   2.924  -3.448  -3.632
  335   1HD1  ILE  50          2HD       ILE  50   4.028  -3.368  -1.194
  336   2HD1  ILE  50          3HD       ILE  50   2.898  -2.167  -1.871
  337   3HD1  ILE  50          1HD       ILE  50   3.013  -2.383  -0.132
  338    H    VAL  51           HN       VAL  51   0.968  -6.542  -4.813
  339    HA   VAL  51           HA       VAL  51  -1.423  -5.343  -5.695
  340    HB   VAL  51           HB       VAL  51   0.192  -7.703  -6.687
  341   1HG1  VAL  51          1HG1      VAL  51  -2.290  -6.505  -7.973
  342   2HG1  VAL  51          2HG1      VAL  51  -1.109  -7.526  -8.816
  343   3HG1  VAL  51          3HG1      VAL  51  -2.053  -8.192  -7.481
  344   1HG2  VAL  51          1HG2      VAL  51   1.154  -5.393  -6.851
  345   2HG2  VAL  51          2HG2      VAL  51   0.835  -6.111  -8.437
  346   3HG2  VAL  51          3HG2      VAL  51  -0.270  -4.889  -7.777
  347    H    TYR  52           HN       TYR  52  -0.861  -8.778  -4.753
  348    HA   TYR  52           HA       TYR  52  -3.657  -9.415  -4.824
  349   1HB   TYR  52          2HB       TYR  52  -1.777 -10.911  -5.445
  350   2HB   TYR  52          3HB       TYR  52  -1.255 -10.931  -3.761
  351    HD1  TYR  52          2HD       TYR  52  -4.599 -11.425  -5.471
  352    HD2  TYR  52          1HD       TYR  52  -1.521 -13.127  -2.988
  353    HE1  TYR  52          2HE       TYR  52  -5.973 -13.441  -5.175
  354    HE2  TYR  52          1HE       TYR  52  -2.864 -15.197  -2.763
  355    HH   TYR  52           HOH      TYR  52  -6.091 -15.547  -4.257
  356    H    GLN  53           HN       GLN  53  -2.559  -7.363  -2.591
  357    HA   GLN  53           HA       GLN  53  -4.049  -8.614  -0.380
  358   1HB   GLN  53          2HB       GLN  53  -1.506  -8.560  -0.004
  359   2HB   GLN  53          3HB       GLN  53  -1.639  -6.805   0.067
  360   1HG   GLN  53          3HG       GLN  53  -3.405  -8.651   1.751
  361   2HG   GLN  53          2HG       GLN  53  -1.753  -8.313   2.225
  362   1HE2  GLN  53          2HNE      GLN  53  -2.455  -5.154   3.584
  363   2HE2  GLN  53          1HNE      GLN  53  -1.303  -6.459   3.359
  364    H    ILE  54           HN       ILE  54  -2.747  -5.546  -1.850
  365    HA   ILE  54           HA       ILE  54  -4.504  -3.851  -0.687
  366    HB   ILE  54           HB       ILE  54  -2.516  -3.527  -2.386
  367   1HG1  ILE  54          2HG1      ILE  54  -2.766  -1.384  -2.715
  368   2HG1  ILE  54          3HG1      ILE  54  -4.544  -1.410  -2.886
  369   1HG2  ILE  54          3HG2      ILE  54  -3.651  -4.444  -4.434
  370   2HG2  ILE  54          1HG2      ILE  54  -4.852  -3.133  -4.294
  371   3HG2  ILE  54          2HG2      ILE  54  -3.166  -2.751  -4.631
  372   1HD1  ILE  54          3HD       ILE  54  -3.025  -1.828  -0.296
  373   2HD1  ILE  54          1HD       ILE  54  -3.862  -0.348  -0.830
  374   3HD1  ILE  54          2HD       ILE  54  -4.810  -1.774  -0.531
  375    H    GLU  55           HN       GLU  55  -5.154  -5.869  -3.601
  376    HA   GLU  55           HA       GLU  55  -7.828  -4.882  -3.877
  377   1HB   GLU  55          2HB       GLU  55  -8.152  -6.654  -5.459
  378   2HB   GLU  55          3HB       GLU  55  -6.593  -5.872  -5.693
  379   1HG   GLU  55          2HG       GLU  55  -5.534  -7.825  -4.427
  380   2HG   GLU  55          3HG       GLU  55  -7.121  -8.603  -4.461
  381    H    ASN  56           HN       ASN  56  -6.477  -7.331  -1.666
  382    HA   ASN  56           HA       ASN  56  -9.106  -8.701  -1.461
  383   1HB   ASN  56          2HB       ASN  56  -6.292  -9.377  -0.579
  384   2HB   ASN  56          3HB       ASN  56  -7.678 -10.086   0.250
  385   1HD2  ASN  56          2HND      ASN  56  -6.649 -11.639  -3.321
  386   2HD2  ASN  56          1HND      ASN  56  -5.605 -10.551  -2.434
  387    H    GLY  57           HN       GLY  57  -6.847  -6.709   0.414
  388   1HA   GLY  57          2HA       GLY  57  -7.497  -5.107   2.025
  389   2HA   GLY  57          3HA       GLY  57  -9.144  -5.737   2.021
  390    H    LYS  58           HN       LYS  58  -5.919  -6.157   3.276
  391    HA   LYS  58           HA       LYS  58  -6.587  -8.475   4.994
  392   1HB   LYS  58          2HB       LYS  58  -4.486  -8.364   3.934
  393   2HB   LYS  58          3HB       LYS  58  -4.134  -6.794   4.697
  394   1HG   LYS  58          2HG       LYS  58  -4.703  -9.093   6.542
  395   2HG   LYS  58          3HG       LYS  58  -3.211  -9.160   5.590
  396   1HD   LYS  58          2HD       LYS  58  -2.621  -6.843   6.319
  397   2HD   LYS  58          3HD       LYS  58  -3.989  -6.838   7.426
  398   1HE   LYS  58          2HE       LYS  58  -1.787  -8.930   7.483
  399   2HE   LYS  58          3HE       LYS  58  -1.707  -7.381   8.363
  400   1HZ   LYS  58          3HNZ      LYS  58  -3.641  -7.946   9.548
  401   2HZ   LYS  58          1HNZ      LYS  58  -3.770  -9.417   8.803
  402   3HZ   LYS  58          2HNZ      LYS  58  -2.483  -9.084   9.785
  403    H    GLY  59           HN       GLY  59  -7.751  -8.194   6.864
  404   1HA   GLY  59          2HA       GLY  59  -8.048  -7.616   9.046
  405   2HA   GLY  59          3HA       GLY  59  -6.554  -6.664   8.964
  406    H    ALA  60           HN       ALA  60  -7.106  -4.783   9.748
  407    HA   ALA  60           HA       ALA  60  -9.735  -3.534   9.324
  408   1HB   ALA  60          2HB       ALA  60  -8.606  -3.410  11.516
  409   2HB   ALA  60          3HB       ALA  60  -7.277  -2.485  10.783
  410   3HB   ALA  60          1HB       ALA  60  -8.920  -1.804  10.834
  411    H    MET  61           HN       MET  61  -8.739  -3.860   6.819
  412    HA   MET  61           HA       MET  61  -7.902  -1.134   6.006
  413   1HB   MET  61          2HB       MET  61  -5.938  -2.477   6.096
  414   2HB   MET  61          3HB       MET  61  -6.764  -3.827   5.310
  415   1HG   MET  61          2HG       MET  61  -6.499  -3.136   3.290
  416   2HG   MET  61          3HG       MET  61  -6.687  -1.395   3.619
  417   1HE   MET  61          1HE       MET  61  -4.646  -3.607   1.989
  418   2HE   MET  61          2HE       MET  61  -4.524  -1.888   1.542
  419   3HE   MET  61          3HE       MET  61  -3.063  -2.812   2.003
  420    HA   PRO  62           HA       PRO  62 -11.478  -1.957   3.381
  421   1HB   PRO  62          2HB       PRO  62 -11.079   0.108   1.530
  422   2HB   PRO  62          3HB       PRO  62 -11.868   0.275   3.123
  423   1HG   PRO  62          2HG       PRO  62  -9.006   0.902   2.398
  424   2HG   PRO  62          3HG       PRO  62 -10.092   1.845   3.460
  425   1HD   PRO  62          2HD       PRO  62  -8.201   0.234   4.409
  426   2HD   PRO  62          3HD       PRO  62  -9.784   0.362   5.240
  427    H    ALA  63           HN       ALA  63 -11.769  -3.203   1.549
  428    HA   ALA  63           HA       ALA  63  -9.433  -4.245   0.118
  429   1HB   ALA  63          2HB       ALA  63 -11.314  -5.730   0.769
  430   2HB   ALA  63          3HB       ALA  63 -12.429  -4.744  -0.204
  431   3HB   ALA  63          1HB       ALA  63 -11.134  -5.656  -0.993
  432    H    TRP  64           HN       TRP  64  -8.829  -3.622  -1.948
  433    HA   TRP  64           HA       TRP  64 -10.249  -1.229  -3.054
  434   1HB   TRP  64          2HB       TRP  64  -7.387  -2.133  -3.257
  435   2HB   TRP  64          3HB       TRP  64  -8.094  -0.714  -3.979
  436    HD1  TRP  64           HD       TRP  64  -7.047  -1.950  -0.526
  437    HE1  TRP  64           HNE      TRP  64  -7.037  -0.037   1.104
  438    HE3  TRP  64           HE       TRP  64  -9.267   1.554  -3.463
  439    HZ2  TRP  64          1HZ       TRP  64  -7.917   2.758   1.157
  440    HZ3  TRP  64          2HZ       TRP  64  -9.812   3.799  -2.556
  441    HH2  TRP  64           HH       TRP  64  -9.104   4.420  -0.256
  442    H    ASP  65           HN       ASP  65 -10.583  -4.375  -3.700
  443    HA   ASP  65           HA       ASP  65  -9.679  -4.812  -6.304
  444   1HB   ASP  65          2HB       ASP  65 -11.355  -6.671  -6.256
  445   2HB   ASP  65          3HB       ASP  65 -10.441  -6.621  -4.752
  446    H    GLY  66           HN       GLY  66 -12.224  -3.038  -5.239
  447   1HA   GLY  66          2HA       GLY  66 -13.409  -2.699  -8.011
  448   2HA   GLY  66          3HA       GLY  66 -14.384  -2.693  -6.539
  449    H    ARG  67           HN       ARG  67 -11.291  -1.068  -6.255
  450    HA   ARG  67           HA       ARG  67 -12.633   1.573  -6.800
  451   1HB   ARG  67          2HB       ARG  67 -11.065   0.542  -4.450
  452   2HB   ARG  67          3HB       ARG  67 -10.928   2.253  -4.855
  453   1HG   ARG  67          2HG       ARG  67 -13.711   1.145  -4.670
  454   2HG   ARG  67          3HG       ARG  67 -12.787   1.284  -3.172
  455   1HD   ARG  67          2HD       ARG  67 -14.143   3.274  -3.617
  456   2HD   ARG  67          3HD       ARG  67 -12.411   3.642  -3.469
  457    HE   ARG  67           HNE      ARG  67 -12.522   3.426  -6.107
  458   1HH1  ARG  67          1HN2      ARG  67 -14.440   5.334  -3.876
  459   2HH1  ARG  67          2HN2      ARG  67 -15.108   6.393  -5.079
  460   1HH2  ARG  67          1HN1      ARG  67 -13.435   4.739  -7.763
  461   2HH2  ARG  67          2HN1      ARG  67 -14.479   6.063  -7.357
  462    H    LEU  68           HN       LEU  68  -9.986  -0.412  -7.602
  463    HA   LEU  68           HA       LEU  68  -8.150   1.908  -7.894
  464   1HB   LEU  68          2HB       LEU  68  -8.475   0.039  -5.894
  465   2HB   LEU  68          3HB       LEU  68  -7.190  -0.700  -6.808
  466    HG   LEU  68           HG       LEU  68  -6.601   0.652  -4.746
  467   1HD1  LEU  68          1HD1      LEU  68  -5.405   1.534  -7.358
  468   2HD1  LEU  68          2HD1      LEU  68  -4.705   1.902  -5.779
  469   3HD1  LEU  68          3HD1      LEU  68  -4.857   0.213  -6.300
  470   1HD2  LEU  68          1HD2      LEU  68  -8.268   2.495  -5.196
  471   2HD2  LEU  68          2HD2      LEU  68  -6.632   2.955  -4.668
  472   3HD2  LEU  68          3HD2      LEU  68  -7.103   3.133  -6.373
  473    H    ASP  69           HN       ASP  69  -9.455  -0.552  -9.706
  474    HA   ASP  69           HA       ASP  69  -9.015  -1.715 -11.473
  475   1HB   ASP  69          2HB       ASP  69  -9.184   0.911 -11.919
  476   2HB   ASP  69          3HB       ASP  69  -7.596   0.654 -12.643
  477    H    GLU  70           HN       GLU  70  -7.513  -2.319 -13.374
  478    HA   GLU  70           HA       GLU  70  -5.192  -3.662 -12.229
  479   1HB   GLU  70          2HB       GLU  70  -6.299  -3.355 -15.030
  480   2HB   GLU  70          3HB       GLU  70  -4.646  -3.933 -14.790
  481   1HG   GLU  70          2HG       GLU  70  -5.445  -5.728 -13.293
  482   2HG   GLU  70          3HG       GLU  70  -7.119  -5.202 -13.547
  483    H    ASP  71           HN       ASP  71  -5.690  -0.438 -13.223
  484    HA   ASP  71           HA       ASP  71  -2.856   0.063 -13.963
  485   1HB   ASP  71          2HB       ASP  71  -5.350   1.808 -13.808
  486   2HB   ASP  71          3HB       ASP  71  -3.731   2.518 -13.795
  487    H    GLU  72           HN       GLU  72  -5.075   1.570 -11.547
  488    HA   GLU  72           HA       GLU  72  -2.798   2.508 -10.148
  489   1HB   GLU  72          2HB       GLU  72  -5.688   2.603  -9.249
  490   2HB   GLU  72          3HB       GLU  72  -4.320   3.433  -8.539
  491   1HG   GLU  72          2HG       GLU  72  -4.010   4.661 -10.666
  492   2HG   GLU  72          3HG       GLU  72  -5.264   3.699 -11.459
  493    H    ILE  73           HN       ILE  73  -4.760  -0.434  -9.603
  494    HA   ILE  73           HA       ILE  73  -3.658  -1.349  -7.169
  495    HB   ILE  73           HB       ILE  73  -4.155  -2.821  -9.763
  496   1HG1  ILE  73          2HG1      ILE  73  -6.168  -1.916  -8.478
  497   2HG1  ILE  73          3HG1      ILE  73  -6.161  -3.647  -8.812
  498   1HG2  ILE  73          1HG2      ILE  73  -3.256  -4.000  -7.133
  499   2HG2  ILE  73          2HG2      ILE  73  -4.087  -4.923  -8.408
  500   3HG2  ILE  73          3HG2      ILE  73  -2.528  -4.168  -8.745
  501   1HD1  ILE  73          3HD       ILE  73  -5.467  -4.033  -6.441
  502   2HD1  ILE  73          1HD       ILE  73  -5.558  -2.271  -6.179
  503   3HD1  ILE  73          2HD       ILE  73  -7.019  -3.189  -6.589
  504    H    ALA  74           HN       ALA  74  -2.089  -1.204 -10.387
  505    HA   ALA  74           HA       ALA  74   0.426  -2.280  -9.363
  506   1HB   ALA  74          3HB       ALA  74  -0.426  -2.523 -11.743
  507   2HB   ALA  74          1HB       ALA  74  -0.101  -0.807 -11.987
  508   3HB   ALA  74          2HB       ALA  74   1.236  -1.898 -11.585
  509    H    GLY  75           HN       GLY  75  -0.800   0.879 -10.471
  510   1HA   GLY  75          2HA       GLY  75   1.299   2.586 -10.225
  511   2HA   GLY  75          3HA       GLY  75  -0.340   3.032  -9.800
  512    H    VAL  76           HN       VAL  76  -1.056   2.148  -7.540
  513    HA   VAL  76           HA       VAL  76   0.550   3.855  -5.904
  514    HB   VAL  76           HB       VAL  76  -1.958   3.669  -5.913
  515   1HG1  VAL  76          3HG1      VAL  76  -2.180   1.199  -5.573
  516   2HG1  VAL  76          1HG1      VAL  76  -1.478   1.376  -3.952
  517   3HG1  VAL  76          2HG1      VAL  76  -3.010   2.171  -4.342
  518   1HG2  VAL  76          1HG2      VAL  76  -0.588   4.961  -4.305
  519   2HG2  VAL  76          2HG2      VAL  76  -2.129   4.403  -3.643
  520   3HG2  VAL  76          3HG2      VAL  76  -0.612   3.581  -3.190
  521    H    ALA  77           HN       ALA  77   0.315   0.384  -6.284
  522    HA   ALA  77           HA       ALA  77   1.584  -0.470  -3.827
  523   1HB   ALA  77          3HB       ALA  77   1.183  -1.618  -6.658
  524   2HB   ALA  77          1HB       ALA  77   2.064  -2.489  -5.438
  525   3HB   ALA  77          2HB       ALA  77   0.341  -2.105  -5.180
  526    H    ALA  78           HN       ALA  78   2.656   0.125  -7.218
  527    HA   ALA  78           HA       ALA  78   5.338  -0.396  -6.730
  528   1HB   ALA  78          1HB       ALA  78   4.381  -0.186  -8.985
  529   2HB   ALA  78          2HB       ALA  78   4.155   1.563  -8.721
  530   3HB   ALA  78          3HB       ALA  78   5.792   0.878  -8.802
  531    H    TYR  79           HN       TYR  79   3.577   2.746  -6.639
  532    HA   TYR  79           HA       TYR  79   5.669   4.416  -5.861
  533   1HB   TYR  79          2HB       TYR  79   3.480   5.315  -6.331
  534   2HB   TYR  79          3HB       TYR  79   2.759   4.384  -5.036
  535    HD1  TYR  79          2HD       TYR  79   5.941   6.288  -4.446
  536    HD2  TYR  79          1HD       TYR  79   1.645   6.238  -4.048
  537    HE1  TYR  79          2HE       TYR  79   6.042   8.311  -3.058
  538    HE2  TYR  79          1HE       TYR  79   1.799   8.239  -2.561
  539    HH   TYR  79           HOH      TYR  79   4.886   9.709  -1.636
  540    H    VAL  80           HN       VAL  80   3.442   2.756  -3.517
  541    HA   VAL  80           HA       VAL  80   4.964   3.663  -1.300
  542    HB   VAL  80           HB       VAL  80   3.698   2.123   0.057
  543   1HG1  VAL  80          1HG1      VAL  80   2.018   3.456  -2.119
  544   2HG1  VAL  80          2HG1      VAL  80   1.408   2.898  -0.566
  545   3HG1  VAL  80          3HG1      VAL  80   2.614   4.192  -0.638
  546   1HG2  VAL  80          1HG2      VAL  80   3.763   0.117  -1.134
  547   2HG2  VAL  80          2HG2      VAL  80   2.101   0.562  -0.737
  548   3HG2  VAL  80          3HG2      VAL  80   2.692   0.791  -2.396
  549    H    TYR  81           HN       TYR  81   5.254   0.684  -3.229
  550    HA   TYR  81           HA       TYR  81   7.134  -0.657  -1.601
  551   1HB   TYR  81          2HB       TYR  81   5.795  -1.571  -3.507
  552   2HB   TYR  81          3HB       TYR  81   6.889  -0.765  -4.626
  553    HD1  TYR  81          1HD       TYR  81   9.301  -1.542  -4.749
  554    HD2  TYR  81          2HD       TYR  81   6.331  -3.616  -2.405
  555    HE1  TYR  81          1HE       TYR  81  10.663  -3.604  -4.842
  556    HE2  TYR  81          2HE       TYR  81   7.714  -5.670  -2.482
  557    HH   TYR  81           HOH      TYR  81  10.791  -5.848  -4.281
  558    H    ASP  82           HN       ASP  82   7.650   1.746  -4.278
  559    HA   ASP  82           HA       ASP  82  10.498   1.680  -4.204
  560   1HB   ASP  82          2HB       ASP  82   9.248   2.840  -5.987
  561   2HB   ASP  82          3HB       ASP  82   8.712   4.070  -4.831
  562    H    GLN  83           HN       GLN  83   8.219   3.931  -2.562
  563    HA   GLN  83           HA       GLN  83  10.048   5.330  -1.033
  564   1HB   GLN  83          2HB       GLN  83   7.364   4.405   0.046
  565   2HB   GLN  83          3HB       GLN  83   8.344   5.773   0.598
  566   1HG   GLN  83          2HG       GLN  83   6.822   5.503  -1.999
  567   2HG   GLN  83          3HG       GLN  83   6.517   6.611  -0.671
  568   1HE2  GLN  83          2HNE      GLN  83   9.379   8.714  -1.523
  569   2HE2  GLN  83          1HNE      GLN  83   8.641   8.043  -0.103
  570    H    ALA  84           HN       ALA  84   8.370   2.371  -0.074
  571    HA   ALA  84           HA       ALA  84   9.490   1.885   2.408
  572   1HB   ALA  84          1HB       ALA  84   7.635   0.576   1.308
  573   2HB   ALA  84          2HB       ALA  84   8.798  -0.180   0.256
  574   3HB   ALA  84          3HB       ALA  84   8.891  -0.475   1.998
  575    H    ALA  85           HN       ALA  85  10.608   0.441  -0.692
  576    HA   ALA  85           HA       ALA  85  12.873  -0.867   0.324
  577   1HB   ALA  85          3HB       ALA  85  12.394   0.291  -2.458
  578   2HB   ALA  85          1HB       ALA  85  13.644  -0.896  -2.028
  579   3HB   ALA  85          2HB       ALA  85  11.927  -1.323  -1.886
  580    H    GLY  86           HN       GLY  86  12.686   2.280  -1.349
  581   1HA   GLY  86          2HA       GLY  86  15.379   2.988  -1.325
  582   2HA   GLY  86          3HA       GLY  86  13.998   4.100  -1.450
  583    H    ASN  87           HN       ASN  87  12.867   3.625   1.125
  584    HA   ASN  87           HA       ASN  87  12.989   4.436   3.263
  585   1HB   ASN  87          2HB       ASN  87  15.830   5.449   2.867
  586   2HB   ASN  87          3HB       ASN  87  14.899   5.374   4.345
  587   1HD2  ASN  87          2HND      ASN  87  17.391   2.579   4.303
  588   2HD2  ASN  87          1HND      ASN  87  17.504   4.303   4.018
  589    H    LYS  88           HN       LYS  88  12.638   5.706   0.424
  590    HA   LYS  88           HA       LYS  88  13.063   8.512   0.700
  591   1HB   LYS  88          2HB       LYS  88  11.495   6.750  -1.164
  592   2HB   LYS  88          3HB       LYS  88  11.546   8.506  -1.300
  593   1HG   LYS  88          2HG       LYS  88  13.970   8.443  -1.253
  594   2HG   LYS  88          3HG       LYS  88  13.972   6.667  -1.229
  595   1HD   LYS  88          2HD       LYS  88  12.845   6.540  -3.388
  596   2HD   LYS  88          3HD       LYS  88  12.527   8.293  -3.372
  597   1HE   LYS  88          2HE       LYS  88  14.981   8.645  -3.052
  598   2HE   LYS  88          3HE       LYS  88  15.255   6.940  -3.406
  599   1HZ   LYS  88          3HNZ      LYS  88  14.177   7.258  -5.559
  600   2HZ   LYS  88          1HNZ      LYS  88  13.986   8.864  -5.267
  601   3HZ   LYS  88          2HNZ      LYS  88  15.498   8.237  -5.433
  602    H    TRP  89           HN       TRP  89  10.967   6.729   2.620
  603    HA   TRP  89           HA       TRP  89   8.507   8.249   2.307
  604   1HB   TRP  89          2HB       TRP  89   9.602   6.324   4.382
  605   2HB   TRP  89          3HB       TRP  89   8.209   7.332   4.738
  606    HD1  TRP  89           HD       TRP  89   8.732   3.982   3.806
  607    HE1  TRP  89           HNE      TRP  89   6.653   2.920   2.774
  608    HE3  TRP  89           HE       TRP  89   6.269   8.276   2.503
  609    HZ2  TRP  89          1HZ       TRP  89   4.239   3.866   1.436
  610    HZ3  TRP  89          2HZ       TRP  89   4.158   8.157   1.220
  611    HH2  TRP  89           HH       TRP  89   3.145   5.976   0.678
  612    HHA  HEC  19           HGM      HIS  19  -1.371  -3.449   6.516
  613    HHB  HEC  19           HDM      HIS  19  -0.443  -0.559   0.826
  614    HHC  HEC  19           HAM      HIS  19  -5.748   2.939   1.825
  615    HHD  HEC  19           HBM      HIS  19  -5.813   0.982   7.958
  616   1HMA  HEC  19          1HM8      HIS  19   0.678  -3.420   1.272
  617   2HMA  HEC  19          2HM8      HIS  19   1.362  -1.780   1.341
  618   3HMA  HEC  19          3HM8      HIS  19   1.968  -3.016   2.437
  619   1HAA  HEC  19          1HP7      HIS  19  -0.123  -4.858   5.090
  620   2HAA  HEC  19          2HP7      HIS  19   1.103  -4.575   3.857
  621   1HBA  HEC  19          3HP7      HIS  19   2.232  -4.720   5.854
  622   2HBA  HEC  19          4HP7      HIS  19   2.272  -3.033   5.306
  623   1HMB  HEC  19          1HM1      HIS  19  -1.572   0.355  -1.435
  624   2HMB  HEC  19          2HM1      HIS  19  -1.750   2.109  -1.586
  625   3HMB  HEC  19          3HM1      HIS  19  -0.453   1.449  -0.597
  626    HAB  HEC  19          HT2A      HIS  19  -5.246   3.212  -0.171
  627   1HBB  HEC  19          HT21      HIS  19  -5.416   1.192  -1.533
  628   2HBB  HEC  19          HT22      HIS  19  -5.293   2.654  -2.511
  629   3HBB  HEC  19          HT23      HIS  19  -3.890   1.593  -2.324
  630   1HMC  HEC  19          1HM3      HIS  19  -8.290   3.635   3.422
  631   2HMC  HEC  19          2HM3      HIS  19  -7.484   4.762   4.527
  632   3HMC  HEC  19          3HM3      HIS  19  -6.777   4.450   2.976
  633    HAC  HEC  19          HT4A      HIS  19  -7.164   2.574   7.735
  634   1HBC  HEC  19          HT41      HIS  19  -9.203   2.193   6.454
  635   2HBC  HEC  19          HT42      HIS  19  -9.278   3.582   7.551
  636   3HBC  HEC  19          HT43      HIS  19  -9.090   3.848   5.817
  637   1HMD  HEC  19          1HM5      HIS  19  -5.828  -0.696   9.611
  638   2HMD  HEC  19          2HM5      HIS  19  -4.590  -1.691  10.371
  639   3HMD  HEC  19          3HM5      HIS  19  -4.300   0.038  10.154
  640   1HAD  HEC  19          1HP6      HIS  19  -2.111  -3.853   8.542
  641   2HAD  HEC  19          2HP6      HIS  19  -2.623  -2.879   9.915
  642   1HBD  HEC  19          3HP6      HIS  19  -5.007  -3.671   9.459
  643   2HBD  HEC  19          4HP6      HIS  19  -4.351  -4.678   8.176
   
  No H/Q in entry =         643