Detailed results of STR65_R3Cons_em_bcr3 by PSVS

Output from PDBStat

Constraints analysis

table of NOE constraints


# -------------- SUMMARY OF RESTRAINTS  --------------- 
# TOTAL NUMBER OF NOE RESTRAINTS            :  1226
#      INTRA-RESIDUE RESTRAINTS   (I=J)     :   263
#      SEQUENTIAL    RESTRAINTS   (I-J)=1   :   374
#          BACKBONE-BACKBONE                :        95
#          BACKBONE-SIDE CHAIN              :        37
#          SIDE CHAIN-SIDE CHAIN            :       242
#      MEDIUM RANGE  RESTRAINTS  1<(I-J)<5  :   324
#          BACKBONE-BACKBONE                :       116
#          BACKBONE-SIDE CHAIN              :        93
#          SIDE CHAIN-SIDE CHAIN            :       115
#      LONG  RANGE   RESTRAINTS   (I-J)>=5  :   265
# TOTAL HYDROGEN BOND RESTRAINTS            :     0
#      LONG RANGE H-BOND RESTR.   (I-J)>=5  :     0
# DISULFIDE RESTRAINTS                      :     0
# INTRA-CHAIN RESTRAINTS                    :  1226
# INTER-CHAIN RESTRAINTS                    :     0
# AMBIGUOUS RESTRAINTS                      :     0
# ----------------------------------------------------- 
# ----------------------------------------------------- 
# ----------------------------------------------------- 


# RES   #    INTRA  INTER   seq    med    lng   InterChain
 VAL     1      0    1.0    1.0    0.0    0.0    0.0
 ASN     2      2    2.5    2.5    0.0    0.0    0.0
 PHE     3      2    3.0    3.0    0.0    0.0    0.0
 LYS     4      2    2.5    2.5    0.0    0.0    0.0
 ASP     5      0    2.5    2.5    0.0    0.0    0.0
 LYS     6      3    3.5    3.5    0.0    0.0    0.0
 SER     7      1    3.0    3.0    0.0    0.0    0.0
 MET     8      2    2.5    2.5    0.0    0.0    0.0
 PRO     9      0    2.5    2.5    0.0    0.0    0.0
 THR    10      1    4.5    3.5    1.0    0.0    0.0
 ALA    11      0    8.5    5.0    3.0    0.5    0.0
 ILE    12      4    7.5    5.0    2.5    0.0    0.0
 GLU    13      3    8.5    3.5    5.0    0.0    0.0
 LYS    14      8    7.0    3.0    4.0    0.0    0.0
 ALA    15      0   10.5    3.0    6.0    1.5    0.0
 LEU    16      5   11.0    3.0    5.0    3.0    0.0
 ASP    17      0    7.0    3.5    3.5    0.0    0.0
 PHE    18      3   15.5    3.0    2.5   10.0    0.0
 ILE    19      6   19.0    4.0    4.0   11.0    0.0
 GLY    20      0    7.5    3.0    1.0    3.5    0.0
 GLY    21      0    2.5    1.0    1.5    0.0    0.0
 MET    22      2    2.0    2.0    0.0    0.0    0.0
 ASN    23      2    2.5    2.5    0.0    0.0    0.0
 THR    24      1    1.5    1.5    0.0    0.0    0.0
 SER    25      0    2.0    2.0    0.0    0.0    0.0
 ALA    26      0    3.5    2.0    1.5    0.0    0.0
 SER    27      1   10.0    3.0    2.0    5.0    0.0
 VAL    28      1    5.5    4.5    1.0    0.0    0.0
 PRO    29      0    2.0    2.0    0.0    0.0    0.0
 HIS    30      3    3.0    0.5    2.5    0.0    0.0
 SER    31      0    2.0    1.0    1.0    0.0    0.0
 MET    32      0    5.0    1.5    2.0    1.5    0.0
 ASP    33      0    3.5    2.5    1.0    0.0    0.0
 GLU    34      2    9.5    3.5    2.5    3.5    0.0
 SER    35      1    6.0    3.0    2.0    1.0    0.0
 THR    36      2    8.5    2.0    4.5    2.0    0.0
 ALA    37      0   13.0    2.5    4.5    6.0    0.0
 LYS    38      3   14.5    3.5    6.0    5.0    0.0
 GLY    39      0    6.0    3.0    1.5    1.5    0.0
 ILE    40      7   16.0    3.5    3.5    9.0    0.0
 LEU    41      5   18.0    4.5    6.0    7.5    0.0
 LYS    42      4   12.0    4.0    3.0    5.0    0.0
 TYR    43      3   20.0    6.5    3.5   10.0    0.0
 LEU    44      5   12.0    6.0    5.0    1.0    0.0
 HIS    45      3   10.5    2.5    1.5    6.5    0.0
 ASP    46      0    6.5    3.5    3.0    0.0    0.0
 LEU    47      7   13.0    3.5    6.0    3.5    0.0
 GLY    48      0    2.5    2.0    0.5    0.0    0.0
 VAL    49      3    5.0    3.0    2.0    0.0    0.0
 PRO    50      0    9.0    3.0    0.0    6.0    0.0
 VAL    51      2    2.5    2.0    0.0    0.5    0.0
 SER    52      0   10.0    4.5    5.5    0.0    0.0
 PRO    53      0   18.5    6.0    3.0    9.5    0.0
 GLU    54      4   13.5    6.5    7.0    0.0    0.0
 VAL    55      3   10.5    6.0    4.5    0.0    0.0
 VAL    56      3   17.5    3.5    5.0    9.0    0.0
 VAL    57      3   13.5    5.5    6.0    2.0    0.0
 ALA    58      0    9.5    4.5    5.0    0.0    0.0
 ARG    59      7   11.5    2.0    7.0    2.5    0.0
 GLY    60      0    9.0    2.0    3.5    3.5    0.0
 GLU    61      2    8.0    2.5    5.0    0.5    0.0
 GLN    62      2    9.5    5.5    4.0    0.0    0.0
 GLU    63      1   13.0    4.5    8.0    0.5    0.0
 GLY    64      0    3.5    2.0    1.5    0.0    0.0
 TRP    65      6   26.5    2.5    5.5   18.5    0.0
 ASN    66      0    5.0    3.5    0.5    1.0    0.0
 PRO    67      0    7.0    5.0    2.0    0.0    0.0
 GLU    68      2   10.5    4.5    2.5    3.5    0.0
 PHE    69      2   11.0    4.5    4.5    2.0    0.0
 THR    70      1   13.5    4.5    4.0    5.0    0.0
 LYS    71      8    8.5    5.0    3.5    0.0    0.0
 LYS    72     10   13.5    5.5    8.0    0.0    0.0
 VAL    73      3   15.0    4.0    7.0    4.0    0.0
 ALA    74      0   14.0    3.0    5.0    6.0    0.0
 GLY    75      0    6.5    1.5    5.0    0.0    0.0
 TRP    76      9   26.0    3.5   11.5   11.0    0.0
 ALA    77      0   15.5    4.5    4.0    7.0    0.0
 GLU    78      2   12.5    4.0    6.0    2.5    0.0
 LYS    79      4   15.5    6.0    3.0    6.5    0.0
 VAL    80      3   19.5    6.5    4.0    9.0    0.0
 ALA    81      0   10.0    4.0    2.5    3.5    0.0
 SER    82      0    5.5    2.0    3.5    0.0    0.0
 GLY    83      0    4.0    2.0    2.0    0.0    0.0
 ASN    84      6    9.0    4.0    2.0    3.0    0.0
 ARG    85      4    7.0    7.0    0.0    0.0    0.0
 ILE    86      7   17.0    6.5    0.0   10.5    0.0
 LEU    87      7    5.5    5.5    0.0    0.0    0.0
 ILE    88      6   15.5    4.0    7.0    4.5    0.0
 LYS    89      3    3.0    3.0    0.0    0.0    0.0
 ASN    90      4    7.0    4.0    3.0    0.0    0.0
 PRO    91      0    7.5    3.0    4.5    0.0    0.0
 GLU    92      2    3.5    2.5    1.0    0.0    0.0
 TYR    93      2    2.5    2.5    0.0    0.0    0.0
 PHE    94      3   15.0    1.0    3.5   10.5    0.0
 SER    95      0    3.5    2.0    1.5    0.0    0.0
 THR    96      2    7.0    4.0    3.0    0.0    0.0
 TYR    97      5    9.5    5.5    4.0    0.0    0.0
 MET    98      4   13.0    5.0    4.0    4.0    0.0
 GLN    99      2   11.5    3.0    3.5    5.0    0.0
 GLU   100      3    8.0    2.5    5.5    0.0    0.0
 GLN   101      3    9.0    3.5    3.5    2.0    0.0
 LEU   102      5   16.5    4.0    4.5    8.0    0.0
 LYS   103      4   13.5    3.5    5.0    5.0    0.0
 GLU   104      2    6.0    3.0    3.0    0.0    0.0
 LEU   105      5    6.0    2.5    3.5    0.0    0.0
 VAL   106      2    7.5    3.5    2.5    1.5    0.0
 LEU   107      6    9.0    5.0    4.0    0.0    0.0
 GLU   108      2    4.5    3.0    1.5    0.0    0.0
 HIS   109      0    0.0    0.0    0.0    0.0    0.0
# TOTAL        263  963.0  374.0  324.0  265.0    0.0

# TOTAL NUMBER OF RESTRAINTS  (CHECKING): 1226.0

List of conformationally-resticting NOE constraints

 assign ((resid   1 and name HA   ))   ( (resid   2 and name HN   )) assign ((resid   1 and name HG## ))   ( (resid   2 and name HN   )) assign ((resid   2 and name HA   ))   ( (resid   3 and name HN   )) assign ((resid   2 and name HB2  ))   ( (resid   2 and name HD22 )) assign ((resid   2 and name HB1  ))   ( (resid   2 and name HD22 )) assign ((resid   2 and name HB2  ))   ( (resid   3 and name HN   )) assign ((resid   2 and name HB1  ))   ( (resid   3 and name HN   )) assign ((resid   3 and name HA   ))   ( (resid   3 and name HD#  )) assign ((resid   3 and name HA   ))   ( (resid   3 and name HE#  )) assign ((resid   3 and name HA   ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HB2  ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HB1  ))   ( (resid   4 and name HN   )) assign ((resid   4 and name HN   ))   ( (resid   4 and name HG#  )) assign ((resid   4 and name HA   ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HB#  ))   ( (resid   4 and name HE#  )) assign ((resid   4 and name HB#  ))   ( (resid   5 and name HN   )) assign ((resid   5 and name HA   ))   ( (resid   6 and name HN   )) assign ((resid   5 and name HB2  ))   ( (resid   6 and name HN   )) assign ((resid   5 and name HB1  ))   ( (resid   6 and name HN   )) assign ((resid   6 and name HN   ))   ( (resid   6 and name HG#  )) assign ((resid   6 and name HN   ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HA   ))   ( (resid   6 and name HD#  )) assign ((resid   6 and name HA   ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HB#  ))   ( (resid   6 and name HE#  )) assign ((resid   6 and name HB2  ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HB1  ))   ( (resid   7 and name HN   )) assign ((resid   7 and name HN   ))   ( (resid   7 and name HB#  )) assign ((resid   7 and name HA   ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HB#  ))   ( (resid   8 and name HN   )) assign ((resid   8 and name HN   ))   ( (resid   8 and name HB#  )) assign ((resid   8 and name HN   ))   ( (resid   8 and name HG#  )) assign ((resid   8 and name HA   ))   ( (resid   9 and name HG#  )) assign ((resid   8 and name HB#  ))   ( (resid   9 and name HD2  )) assign ((resid   8 and name HB#  ))   ( (resid   9 and name HD1  )) assign ((resid   9 and name HA   ))   ( (resid  10 and name HN   )) assign ((resid   9 and name HA   ))   ( (resid  10 and name HG2# )) assign ((resid  10 and name HN   ))   ( (resid  10 and name HG2# )) assign ((resid  10 and name HN   ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HA   ))   ( (resid  11 and name HA   )) assign ((resid  10 and name HA   ))   ( (resid  11 and name HB#  )) assign ((resid  10 and name HA   ))   ( (resid  13 and name HN   )) assign ((resid  10 and name HA   ))   ( (resid  13 and name HB#  )) assign ((resid  10 and name HB   ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HG2# ))   ( (resid  11 and name HN   )) assign ((resid  11 and name HN   ))   ( (resid  12 and name HN   )) assign ((resid  11 and name HN   ))   ( (resid  12 and name HD1# )) assign ((resid  11 and name HA   ))   ( (resid  13 and name HN   )) assign ((resid  11 and name HA   ))   ( (resid  14 and name HN   )) assign ((resid  11 and name HA   ))   ( (resid  14 and name HB2  )) assign ((resid  11 and name HA   ))   ( (resid  14 and name HB1  )) assign ((resid  11 and name HA   ))   ( (resid  15 and name HN   )) assign ((resid  11 and name HB#  ))   ( (resid  12 and name HN   )) assign ((resid  11 and name HB#  ))   ( (resid  12 and name HG2# )) assign ((resid  11 and name HB#  ))   ( (resid  12 and name HD1# )) assign ((resid  11 and name HB#  ))   ( (resid  13 and name HN   )) assign ((resid  11 and name HB#  ))   ( (resid 106 and name HG## )) assign ((resid  12 and name HN   ))   ( (resid  12 and name HG12 )) assign ((resid  12 and name HN   ))   ( (resid  12 and name HG11 )) assign ((resid  12 and name HN   ))   ( (resid  12 and name HD1# )) assign ((resid  12 and name HN   ))   ( (resid  13 and name HN   )) assign ((resid  12 and name HN   ))   ( (resid  14 and name HN   )) assign ((resid  12 and name HA   ))   ( (resid  12 and name HD1# )) assign ((resid  12 and name HA   ))   ( (resid  15 and name HN   )) assign ((resid  12 and name HA   ))   ( (resid  15 and name HB#  )) assign ((resid  12 and name HG2# ))   ( (resid  13 and name HN   )) assign ((resid  12 and name HG2# ))   ( (resid  13 and name HA   )) assign ((resid  12 and name HG2# ))   ( (resid  15 and name HN   )) assign ((resid  12 and name HG2# ))   ( (resid  15 and name HB#  )) assign ((resid  12 and name HB   ))   ( (resid  13 and name HN   )) assign ((resid  12 and name HD1# ))   ( (resid  13 and name HN   )) assign ((resid  13 and name HN   ))   ( (resid  13 and name HB#  )) assign ((resid  13 and name HN   ))   ( (resid  13 and name HG2  )) assign ((resid  13 and name HN   ))   ( (resid  13 and name HG1  )) assign ((resid  13 and name HN   ))   ( (resid  14 and name HN   )) assign ((resid  13 and name HN   ))   ( (resid  15 and name HN   )) assign ((resid  13 and name HA   ))   ( (resid  16 and name HN   )) assign ((resid  13 and name HA   ))   ( (resid  16 and name HB2  )) assign ((resid  13 and name HA   ))   ( (resid  16 and name HB1  )) assign ((resid  13 and name HA   ))   ( (resid  16 and name HD1# )) assign ((resid  13 and name HA   ))   ( (resid  17 and name HN   )) assign ((resid  13 and name HB#  ))   ( (resid  14 and name HN   )) assign ((resid  14 and name HN   ))   ( (resid  14 and name HG#  )) assign ((resid  14 and name HN   ))   ( (resid  15 and name HN   )) assign ((resid  14 and name HN   ))   ( (resid  16 and name HN   )) assign ((resid  14 and name HA   ))   ( (resid  14 and name HD#  )) assign ((resid  14 and name HA   ))   ( (resid  14 and name HE2  )) assign ((resid  14 and name HA   ))   ( (resid  14 and name HE1  )) assign ((resid  14 and name HA   ))   ( (resid  17 and name HN   )) assign ((resid  14 and name HA   ))   ( (resid  17 and name HB#  )) assign ((resid  14 and name HA   ))   ( (resid  18 and name HN   )) assign ((resid  14 and name HB2  ))   ( (resid  15 and name HN   )) assign ((resid  14 and name HB1  ))   ( (resid  15 and name HN   )) assign ((resid  14 and name HG2  ))   ( (resid  14 and name HE2  )) assign ((resid  14 and name HG2  ))   ( (resid  14 and name HE1  )) assign ((resid  14 and name HG1  ))   ( (resid  14 and name HE2  )) assign ((resid  14 and name HG1  ))   ( (resid  14 and name HE1  )) assign ((resid  14 and name HG#  ))   ( (resid  15 and name HN   )) assign ((resid  15 and name HN   ))   ( (resid  16 and name HN   )) assign ((resid  15 and name HN   ))   ( (resid  17 and name HN   )) assign ((resid  15 and name HB#  ))   ( (resid  16 and name HN   )) assign ((resid  15 and name HB#  ))   ( (resid  17 and name HN   )) assign ((resid  15 and name HB#  ))   ( (resid  19 and name HD1# )) assign ((resid  15 and name HB#  ))   ( (resid  40 and name HG2# )) assign ((resid  15 and name HB#  ))   ( (resid  44 and name HD1# )) assign ((resid  15 and name HA   ))   ( (resid  18 and name HN   )) assign ((resid  15 and name HA   ))   ( (resid  18 and name HD#  )) assign ((resid  15 and name HA   ))   ( (resid  19 and name HN   )) assign ((resid  15 and name HA   ))   ( (resid 102 and name HD2# )) assign ((resid  16 and name HN   ))   ( (resid  16 and name HG   )) assign ((resid  16 and name HN   ))   ( (resid  16 and name HD1# )) assign ((resid  16 and name HN   ))   ( (resid  16 and name HD2# )) assign ((resid  16 and name HN   ))   ( (resid  17 and name HN   )) assign ((resid  16 and name HN   ))   ( (resid  18 and name HN   )) assign ((resid  16 and name HA   ))   ( (resid  16 and name HD1# )) assign ((resid  16 and name HA   ))   ( (resid  16 and name HD2# )) assign ((resid  16 and name HA   ))   ( (resid  19 and name HN   )) assign ((resid  16 and name HA   ))   ( (resid  19 and name HB   )) assign ((resid  16 and name HA   ))   ( (resid  19 and name HD1# )) assign ((resid  16 and name HA   ))   ( (resid  20 and name HN   )) assign ((resid  16 and name HA   ))   ( (resid  65 and name HZ2  )) assign ((resid  16 and name HA   ))   ( (resid  65 and name HH2  )) assign ((resid  16 and name HB2  ))   ( (resid  17 and name HN   )) assign ((resid  16 and name HB1  ))   ( (resid  17 and name HN   )) assign ((resid  16 and name HD2# ))   ( (resid  17 and name HN   )) assign ((resid  16 and name HD1# ))   ( (resid  56 and name HA   )) assign ((resid  16 and name HD1# ))   ( (resid  59 and name HB#  )) assign ((resid  16 and name HD2# ))   ( (resid  65 and name HZ2  )) assign ((resid  17 and name HN   ))   ( (resid  18 and name HN   )) assign ((resid  17 and name HN   ))   ( (resid  18 and name HD#  )) assign ((resid  17 and name HN   ))   ( (resid  19 and name HN   )) assign ((resid  17 and name HA   ))   ( (resid  20 and name HN   )) assign ((resid  17 and name HB#  ))   ( (resid  18 and name HN   )) assign ((resid  18 and name HN   ))   ( (resid  18 and name HD#  )) assign ((resid  18 and name HN   ))   ( (resid  19 and name HN   )) assign ((resid  18 and name HA   ))   ( (resid  18 and name HD#  )) assign ((resid  18 and name HB#  ))   ( (resid  18 and name HE#  )) assign ((resid  18 and name HB2  ))   ( (resid  19 and name HN   )) assign ((resid  18 and name HB1  ))   ( (resid  19 and name HN   )) assign ((resid  18 and name HB2  ))   ( (resid  40 and name HD1# )) assign ((resid  18 and name HB1  ))   ( (resid  40 and name HD1# )) assign ((resid  18 and name HD#  ))   ( (resid  40 and name HG1# )) assign ((resid  18 and name HD#  ))   ( (resid  40 and name HG2# )) assign ((resid  18 and name HD#  ))   ( (resid  40 and name HD1# )) assign ((resid  18 and name HD#  ))   ( (resid 102 and name HD1# )) assign ((resid  18 and name HD#  ))   ( (resid 102 and name HD2# )) assign ((resid  18 and name HE#  ))   ( (resid  98 and name HA   )) assign ((resid  18 and name HE#  ))   ( (resid  98 and name HG2  )) assign ((resid  18 and name HE#  ))   ( (resid  98 and name HG1  )) assign ((resid  18 and name HE#  ))   ( (resid 102 and name HG   )) assign ((resid  18 and name HE#  ))   ( (resid 102 and name HD1# )) assign ((resid  18 and name HE#  ))   ( (resid 102 and name HD2# )) assign ((resid  18 and name HZ   ))   ( (resid  40 and name HD1# )) assign ((resid  18 and name HZ   ))   ( (resid  98 and name HA   )) assign ((resid  18 and name HZ   ))   ( (resid  98 and name HG#  )) assign ((resid  18 and name HZ   ))   ( (resid 101 and name HB2  )) assign ((resid  18 and name HZ   ))   ( (resid 101 and name HB1  )) assign ((resid  18 and name HZ   ))   ( (resid 101 and name HG2  )) assign ((resid  18 and name HZ   ))   ( (resid 101 and name HG1  )) assign ((resid  19 and name HN   ))   ( (resid  19 and name HG12 )) assign ((resid  19 and name HN   ))   ( (resid  19 and name HG11 )) assign ((resid  19 and name HN   ))   ( (resid  19 and name HD1# )) assign ((resid  19 and name HN   ))   ( (resid  20 and name HN   )) assign ((resid  19 and name HN   ))   ( (resid  40 and name HD1# )) assign ((resid  19 and name HA   ))   ( (resid  19 and name HD1# )) assign ((resid  19 and name HA   ))   ( (resid  40 and name HD1# )) assign ((resid  19 and name HB   ))   ( (resid  20 and name HN   )) assign ((resid  19 and name HB   ))   ( (resid  65 and name HZ2  )) assign ((resid  19 and name HB   ))   ( (resid  65 and name HH2  )) assign ((resid  19 and name HB   ))   ( (resid  69 and name HZ   )) assign ((resid  19 and name HG2# ))   ( (resid  19 and name HD1# )) assign ((resid  19 and name HG2# ))   ( (resid  20 and name HN   )) assign ((resid  19 and name HG2# ))   ( (resid  20 and name HA#  )) assign ((resid  19 and name HG2# ))   ( (resid  37 and name HB#  )) assign ((resid  19 and name HG2# ))   ( (resid  65 and name HZ2  )) assign ((resid  19 and name HG2# ))   ( (resid  65 and name HH2  )) assign ((resid  19 and name HG2# ))   ( (resid  69 and name HE#  )) assign ((resid  19 and name HG2# ))   ( (resid  69 and name HZ   )) assign ((resid  19 and name HG2# ))   ( (resid  73 and name HG1# )) assign ((resid  19 and name HG2# ))   ( (resid  73 and name HG2# )) assign ((resid  19 and name HG1# ))   ( (resid  19 and name HG2# )) assign ((resid  19 and name HG12 ))   ( (resid  37 and name HB#  )) assign ((resid  19 and name HG11 ))   ( (resid  37 and name HB#  )) assign ((resid  19 and name HG1# ))   ( (resid  37 and name HA   )) assign ((resid  19 and name HG1# ))   ( (resid  40 and name HD1# )) assign ((resid  19 and name HD1# ))   ( (resid  20 and name HN   )) assign ((resid  19 and name HD1# ))   ( (resid  37 and name HB#  )) assign ((resid  19 and name HD1# ))   ( (resid  37 and name HA   )) assign ((resid  19 and name HD1# ))   ( (resid  41 and name HD## )) assign ((resid  19 and name HD1# ))   ( (resid  65 and name HH2  )) assign ((resid  19 and name HD1# ))   ( (resid  65 and name HZ3  )) assign ((resid  19 and name HD1# ))   ( (resid  73 and name HG2# )) assign ((resid  20 and name HN   ))   ( (resid  21 and name HN   )) assign ((resid  20 and name HN   ))   ( (resid  65 and name HE1  )) assign ((resid  20 and name HN   ))   ( (resid  65 and name HZ2  )) assign ((resid  20 and name HN   ))   ( (resid  65 and name HH2  )) assign ((resid  20 and name HA2  ))   ( (resid  65 and name HE1  )) assign ((resid  20 and name HA1  ))   ( (resid  65 and name HE1  )) assign ((resid  20 and name HA2  ))   ( (resid  65 and name HZ2  )) assign ((resid  20 and name HA1  ))   ( (resid  65 and name HZ2  )) assign ((resid  21 and name HN   ))   ( (resid  22 and name HN   )) assign ((resid  22 and name HN   ))   ( (resid  22 and name HG2  )) assign ((resid  22 and name HN   ))   ( (resid  22 and name HG1  )) assign ((resid  22 and name HN   ))   ( (resid  23 and name HN   )) assign ((resid  22 and name HB2  ))   ( (resid  23 and name HN   )) assign ((resid  22 and name HB1  ))   ( (resid  23 and name HN   )) assign ((resid  23 and name HN   ))   ( (resid  24 and 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HD2# ))   ( (resid 108 and name HN   )) assign ((resid 108 and name HN   ))   ( (resid 108 and name HB#  )) assign ((resid 108 and name HN   ))   ( (resid 108 and name HG#  )) assign ((resid  19 and name HA   ))   ( (resid  21 and name HN   )) assign ((resid  18 and name HA   ))   ( (resid  21 and name HN   )) assign ((resid  19 and name HN   ))   ( (resid  21 and name HN   )) assign ((resid  31 and name HA   ))   ( (resid  34 and name HN   )) assign ((resid  60 and name HA2  ))   ( (resid  65 and name HB#  )) assign ((resid  60 and name HA1  ))   ( (resid  65 and name HB#  )) assign ((resid  63 and name HG#  ))   ( (resid  65 and name HE1  )) assign ((resid  16 and name HD1# ))   ( (resid  63 and name HB#  )) assign ((resid  31 and name HA   ))   ( (resid  34 and name HB#  )) assign ((resid  32 and name HE#  ))   ( (resid  33 and name HA   )) assign ((resid  32 and name HE#  ))   ( (resid  33 and name HB#  )) assign ((resid  32 and name HE#  ))   ( (resid  36 and name HN   )) assign ((resid  32 and name HE#  ))   ( (resid  36 and name HA   )) assign ((resid  32 and name HE#  ))   ( (resid  36 and name HB   )) assign ((resid  32 and name HE#  ))   ( (resid  36 and name HG2# )) assign ((resid  32 and name HE#  ))   ( (resid  37 and name HN   )) assign ((resid  32 and name HE#  ))   ( (resid  37 and name HB#  )) assign ((resid  32 and name HE#  ))   ( (resid  37 and name HA   ))

3.00 1.20 0.50 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 3.00 1.20 0.50 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 2.50 0.70 0.40 3.00 1.20 0.50 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00

list of removed NOE constraints

     1-> VAL     1 HA   - VAL      1 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
     2-> VAL     1 HA   - VAL      1 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
     5-> ASN     2 HN   - ASN      2 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
     6-> ASN     2 HN   - ASN      2 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
     7-> ASN     2 HN   - ASN      2 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
     9-> ASN     2 HB2  - ASN      2 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
    11-> ASN     2 HB1  - ASN      2 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
    15-> PHE     3 HN   - PHE      3 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    16-> PHE     3 HN   - PHE      3 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    17-> PHE     3 HN   - PHE      3 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    21-> PHE     3 HB2  - PHE      3 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
    22-> PHE     3 HB1  - PHE      3 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
    23-> PHE     3 HB2  - PHE      3 HE#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
    24-> PHE     3 HB1  - PHE      3 HE#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
    27-> LYS     4 HN   - LYS      4 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
    28-> LYS     4 HN   - LYS      4 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    29-> LYS     4 HN   - LYS      4 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    31-> LYS     4 HA   - LYS      4 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
    35-> LYS     4 HG#  - LYS      4 HE#   1.80  5.00 	 # NoRestrctn I [2.52 3.73] -- intra 
    36-> ASP     5 HN   - ASP      5 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    37-> ASP     5 HN   - ASP      5 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    38-> ASP     5 HN   - ASP      5 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    42-> LYS     6 HN   - LYS      6 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
    43-> LYS     6 HN   - LYS      6 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    44-> LYS     6 HN   - LYS      6 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    47-> LYS     6 HA   - LYS      6 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
    53-> LYS     6 HG#  - LYS      6 HE#   1.80  5.00 	 # NoRestrctn I [2.52 3.73] -- intra 
    54-> SER     7 HN   - SER      7 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
    58-> MET     8 HN   - MET      8 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    61-> MET     8 HA   - MET      8 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
    63-> MET     8 HA   - PRO      9 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
    64-> MET     8 HA   - PRO      9 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
    69-> THR    10 HN   - THR     10 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    72-> THR    10 HA   - THR     10 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
    73-> THR    10 HA   - ALA     11 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
    80-> ALA    11 HN   - ALA     11 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    81-> ALA    11 HN   - ALA     11 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
    94-> ILE    12 HN   - ILE     12 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    97-> ILE    12 HN   - ILE     12 HG2#  1.80  5.00 	 # NoRestrctn I [2.04 4.91] -- intra 
    98-> ILE    12 HN   - ILE     12 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   102-> ILE    12 HA   - ILE     12 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   103-> ILE    12 HA   - ILE     12 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   104-> ILE    12 HA   - ILE     12 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   106-> ILE    12 HA   - GLU     13 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   113-> ILE    12 HB   - ILE     12 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   116-> GLU    13 HN   - GLU     13 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   122-> GLU    13 HA   - GLU     13 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   123-> GLU    13 HA   - GLU     13 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   130-> LYS    14 HN   - LYS     14 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   131-> LYS    14 HN   - LYS     14 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   132-> LYS    14 HN   - LYS     14 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   136-> LYS    14 HA   - LYS     14 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   140-> LYS    14 HA   - ALA     15 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   151-> ALA    15 HN   - ALA     15 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   152-> ALA    15 HN   - ALA     15 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   164-> LEU    16 HN   - LEU     16 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   165-> LEU    16 HN   - LEU     16 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   166-> LEU    16 HN   - LEU     16 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   172-> LEU    16 HA   - LEU     16 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   175-> LEU    16 HA   - ASP     17 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   182-> LEU    16 HB2  - LEU     16 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   183-> LEU    16 HB2  - LEU     16 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   184-> LEU    16 HB1  - LEU     16 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   185-> LEU    16 HB1  - LEU     16 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   192-> ASP    17 HN   - ASP     17 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   193-> ASP    17 HN   - ASP     17 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   197-> ASP    17 HA   - PHE     18 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   200-> PHE    18 HN   - PHE     18 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   201-> PHE    18 HN   - PHE     18 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   202-> PHE    18 HN   - PHE     18 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   206-> PHE    18 HB2  - PHE     18 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   207-> PHE    18 HB1  - PHE     18 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   231-> ILE    19 HN   - ILE     19 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   232-> ILE    19 HN   - ILE     19 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   233-> ILE    19 HN   - ILE     19 HG2#  1.80  5.00 	 # NoRestrctn I [2.04 4.91] -- intra 
   239-> ILE    19 HA   - ILE     19 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   240-> ILE    19 HA   - ILE     19 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   241-> ILE    19 HA   - ILE     19 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   243-> ILE    19 HA   - GLY     20 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   245-> ILE    19 HB   - ILE     19 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   272-> GLY    20 HN   - GLY     20 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   273-> GLY    20 HN   - GLY     20 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   278-> GLY    20 HA2  - GLY     21 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   279-> GLY    20 HA1  - GLY     21 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   284-> GLY    21 HN   - GLY     21 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   285-> GLY    21 HN   - GLY     21 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   287-> GLY    21 HA2  - MET     22 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   288-> GLY    21 HA1  - MET     22 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   289-> MET    22 HN   - MET     22 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   290-> MET    22 HN   - MET     22 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   291-> MET    22 HN   - MET     22 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   297-> MET    22 HA   - MET     22 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   298-> MET    22 HA   - MET     22 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   299-> MET    22 HA   - ASN     23 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   300-> ASN    23 HN   - ASN     23 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   301-> ASN    23 HN   - ASN     23 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   304-> ASN    23 HB2  - ASN     23 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   306-> ASN    23 HB1  - ASN     23 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   310-> SER    25 HN   - SER     25 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   311-> SER    25 HN   - SER     25 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   312-> SER    25 HN   - SER     25 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   315-> SER    25 HA   - ALA     26 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   317-> ALA    26 HN   - ALA     26 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   318-> ALA    26 HN   - ALA     26 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   322-> ALA    26 HA   - SER     27 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   324-> SER    27 HN   - SER     27 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   331-> SER    27 HA   - VAL     28 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   346-> VAL    28 HN   - VAL     28 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   348-> VAL    28 HN   - VAL     28 HG##  1.80  5.00 	 # NoRestrctn I [2.35 4.35] -- intra 
   350-> VAL    28 HA   - VAL     28 HG##  1.80  5.00 	 # NoRestrctn I [2.46 4.44] -- intra 
   351-> VAL    28 HA   - PRO     29 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
   352-> VAL    28 HA   - PRO     29 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
   356-> PRO    29 HA   - HIS     30 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   357-> HIS    30 HN   - HIS     30 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   358-> HIS    30 HN   - HIS     30 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   361-> HIS    30 HA   - SER     31 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   364-> SER    31 HN   - SER     31 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   366-> ASP    33 HN   - ASP     33 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   367-> ASP    33 HN   - ASP     33 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   368-> ASP    33 HN   - ASP     33 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   370-> ASP    33 HA   - GLU     34 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   375-> GLU    34 HN   - GLU     34 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   380-> GLU    34 HA   - GLU     34 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   381-> GLU    34 HA   - GLU     34 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   382-> GLU    34 HA   - SER     35 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   395-> SER    35 HN   - SER     35 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   398-> SER    35 HA   - THR     36 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   408-> THR    36 HN   - THR     36 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   416-> THR    36 HA   - THR     36 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   417-> THR    36 HA   - ALA     37 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   420-> ALA    37 HN   - ALA     37 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   421-> ALA    37 HN   - ALA     37 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   430-> ALA    37 HA   - LYS     38 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   436-> LYS    38 HN   - LYS     38 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   437-> LYS    38 HN   - LYS     38 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   438-> LYS    38 HN   - LYS     38 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   443-> LYS    38 HA   - LYS     38 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   444-> LYS    38 HA   - LYS     38 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   452-> LYS    38 HB2  - LYS     38 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   453-> LYS    38 HB1  - LYS     38 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   466-> GLY    39 HN   - GLY     39 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   467-> GLY    39 HN   - GLY     39 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   472-> GLY    39 HA2  - ILE     40 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   473-> GLY    39 HA1  - ILE     40 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   477-> ILE    40 HN   - ILE     40 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   481-> ILE    40 HN   - ILE     40 HG2#  1.80  5.00 	 # NoRestrctn I [2.04 4.91] -- intra 
   485-> ILE    40 HA   - ILE     40 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   486-> ILE    40 HA   - ILE     40 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   487-> ILE    40 HA   - ILE     40 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   489-> ILE    40 HA   - LEU     41 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   492-> ILE    40 HB   - ILE     40 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   506-> LEU    41 HN   - LEU     41 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   507-> LEU    41 HN   - LEU     41 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   508-> LEU    41 HN   - LEU     41 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   513-> LEU    41 HA   - LEU     41 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   516-> LEU    41 HA   - LYS     42 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   520-> LEU    41 HB2  - LEU     41 HD##  1.80  5.00 	 # NoRestrctn I [2.00 3.20] -- intra 
   521-> LEU    41 HB1  - LEU     41 HD##  1.80  5.00 	 # NoRestrctn I [2.00 3.20] -- intra 
   539-> LYS    42 HN   - LYS     42 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   540-> LYS    42 HN   - LYS     42 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   541-> LYS    42 HN   - LYS     42 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   545-> LYS    42 HA   - LYS     42 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   548-> LYS    42 HA   - TYR     43 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   560-> LYS    42 HG#  - LYS     42 HE#   1.80  5.00 	 # NoRestrctn I [2.52 3.73] -- intra 
   566-> TYR    43 HN   - TYR     43 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   567-> TYR    43 HN   - TYR     43 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   568-> TYR    43 HN   - TYR     43 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   573-> TYR    43 HA   - LEU     44 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   577-> TYR    43 HB2  - TYR     43 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   578-> TYR    43 HB1  - TYR     43 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   579-> TYR    43 HB2  - TYR     43 HE#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   580-> TYR    43 HB1  - TYR     43 HE#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   612-> LEU    44 HN   - LEU     44 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   614-> LEU    44 HN   - LEU     44 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   615-> LEU    44 HN   - LEU     44 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   620-> LEU    44 HA   - LEU     44 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   623-> LEU    44 HA   - HIS     45 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   629-> LEU    44 HB2  - LEU     44 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   630-> LEU    44 HB2  - LEU     44 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   631-> LEU    44 HB1  - LEU     44 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   632-> LEU    44 HB1  - LEU     44 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   637-> HIS    45 HN   - HIS     45 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   638-> HIS    45 HN   - HIS     45 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   646-> HIS    45 HA   - ASP     46 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   659-> ASP    46 HN   - ASP     46 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   660-> ASP    46 HN   - ASP     46 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   661-> ASP    46 HN   - ASP     46 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   664-> ASP    46 HA   - LEU     47 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   669-> LEU    47 HN   - LEU     47 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   671-> LEU    47 HN   - LEU     47 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   676-> LEU    47 HA   - LEU     47 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   679-> LEU    47 HA   - GLY     48 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   692-> GLY    48 HN   - GLY     48 HA2   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
   693-> GLY    48 HN   - GLY     48 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   696-> GLY    48 HA2  - VAL     49 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   697-> GLY    48 HA1  - VAL     49 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   698-> VAL    49 HN   - VAL     49 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   704-> VAL    49 HA   - VAL     49 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   705-> VAL    49 HA   - VAL     49 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   706-> VAL    49 HA   - PRO     50 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
   707-> VAL    49 HA   - PRO     50 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
   716-> VAL    51 HN   - VAL     51 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   719-> VAL    51 HA   - VAL     51 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   720-> VAL    51 HA   - VAL     51 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   721-> VAL    51 HA   - SER     52 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   727-> SER    52 HA   - PRO     53 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
   728-> SER    52 HA   - PRO     53 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
   742-> SER    52 HN   - SER     52 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   743-> SER    52 HN   - SER     52 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   744-> SER    52 HN   - SER     52 HB1   2.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   747-> PRO    53 HA   - GLU     54 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   778-> GLU    54 HN   - GLU     54 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   788-> GLU    54 HA   - GLU     54 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   789-> GLU    54 HA   - GLU     54 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   790-> GLU    54 HA   - VAL     55 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   803-> VAL    55 HA   - VAL     55 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   804-> VAL    55 HA   - VAL     55 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   805-> VAL    55 HA   - VAL     56 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   811-> VAL    55 HN   - VAL     55 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   816-> VAL    56 HN   - VAL     56 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   821-> VAL    56 HA   - VAL     56 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   822-> VAL    56 HA   - VAL     56 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   823-> VAL    56 HA   - VAL     57 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   848-> VAL    57 HA   - VAL     57 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   849-> VAL    57 HA   - VAL     57 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   850-> VAL    57 HA   - ALA     58 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   865-> VAL    57 HN   - VAL     57 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   872-> ALA    58 HN   - ALA     58 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   873-> ALA    58 HN   - ALA     58 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   882-> ARG    59 HN   - ARG     59 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   883-> ARG    59 HN   - ARG     59 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   885-> ARG    59 HA   - ARG     59 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   886-> ARG    59 HA   - ARG     59 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   890-> ARG    59 HA   - GLY     60 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   910-> GLY    60 HN   - GLY     60 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   911-> GLY    60 HN   - GLY     60 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   914-> GLY    60 HA2  - GLU     61 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   915-> GLY    60 HA1  - GLU     61 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   925-> GLU    61 HN   - GLU     61 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   926-> GLU    61 HN   - GLU     61 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   927-> GLU    61 HN   - GLU     61 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   932-> GLU    61 HA   - GLU     61 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   933-> GLU    61 HA   - GLU     61 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   934-> GLU    61 HA   - GLN     62 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   939-> GLN    62 HN   - GLN     62 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   940-> GLN    62 HN   - GLN     62 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   941-> GLN    62 HN   - GLN     62 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   946-> GLN    62 HA   - GLN     62 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   947-> GLN    62 HA   - GLN     62 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   952-> GLN    62 HG2  - GLN     62 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
   953-> GLN    62 HG2  - GLN     62 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
   954-> GLN    62 HG1  - GLN     62 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
   955-> GLN    62 HG1  - GLN     62 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
   958-> GLU    63 HN   - GLU     63 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   959-> GLU    63 HN   - GLU     63 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   960-> GLU    63 HN   - GLU     63 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   965-> GLU    63 HA   - GLU     63 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   966-> GLU    63 HA   - GLY     64 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   973-> GLY    64 HN   - GLY     64 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   974-> GLY    64 HN   - GLY     64 HA1   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
   977-> GLY    64 HA2  - TRP     65 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   978-> GLY    64 HA1  - TRP     65 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   979-> TRP    65 HN   - TRP     65 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   980-> TRP    65 HN   - TRP     65 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   981-> TRP    65 HN   - TRP     65 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   985-> TRP    65 HA   - ASN     66 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1000-> ASN    66 HN   - ASN     66 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1001-> ASN    66 HN   - ASN     66 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1003-> ASN    66 HA   - PRO     67 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1004-> ASN    66 HA   - PRO     67 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1005-> ASN    66 HB#  - ASN     66 HD21  1.80  5.00 	 # NoRestrctn I [2.38 3.90] -- intra 
  1006-> ASN    66 HB#  - ASN     66 HD22  1.80  5.00 	 # NoRestrctn I [2.38 3.90] -- intra 
  1011-> PRO    67 HA   - GLU     68 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1022-> GLU    68 HN   - GLU     68 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1023-> GLU    68 HN   - GLU     68 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1024-> GLU    68 HN   - GLU     68 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1029-> GLU    68 HA   - GLU     68 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1030-> GLU    68 HA   - GLU     68 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1037-> PHE    69 HN   - PHE     69 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1038-> PHE    69 HN   - PHE     69 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1039-> PHE    69 HN   - PHE     69 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1044-> PHE    69 HA   - THR     70 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1048-> PHE    69 HB2  - PHE     69 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1049-> PHE    69 HB1  - PHE     69 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1056-> THR    70 HN   - THR     70 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1058-> THR    70 HN   - THR     70 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1062-> THR    70 HA   - THR     70 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1063-> THR    70 HA   - LYS     71 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1068-> LYS    71 HN   - LYS     71 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1074-> LYS    71 HA   - LYS     71 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1075-> LYS    71 HA   - LYS     71 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1076-> LYS    71 HA   - LYS     72 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1090-> LYS    72 HN   - LYS     72 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1100-> LYS    72 HA   - LYS     72 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1103-> LYS    72 HA   - VAL     73 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1115-> LYS    72 HG#  - LYS     72 HE#   1.80  5.00 	 # NoRestrctn I [2.52 3.73] -- intra 
  1120-> VAL    73 HN   - VAL     73 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1126-> VAL    73 HA   - VAL     73 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1127-> VAL    73 HA   - VAL     73 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1128-> VAL    73 HA   - ALA     74 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1140-> ALA    74 HN   - ALA     74 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1141-> ALA    74 HN   - ALA     74 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1144-> ALA    74 HA   - GLY     75 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1151-> GLY    75 HN   - GLY     75 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
  1152-> GLY    75 HN   - GLY     75 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
  1155-> GLY    75 HA2  - TRP     76 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1156-> GLY    75 HA1  - TRP     76 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1163-> TRP    76 HN   - TRP     76 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1164-> TRP    76 HN   - TRP     76 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1165-> TRP    76 HN   - TRP     76 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1181-> TRP    76 HA   - ALA     77 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1190-> ALA    77 HN   - ALA     77 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1191-> ALA    77 HN   - ALA     77 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1199-> GLU    78 HN   - GLU     78 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1200-> GLU    78 HN   - GLU     78 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1201-> GLU    78 HN   - GLU     78 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1205-> GLU    78 HA   - GLU     78 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1206-> GLU    78 HA   - GLU     78 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1207-> GLU    78 HA   - LYS     79 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1216-> LYS    79 HN   - LYS     79 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1217-> LYS    79 HN   - LYS     79 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1218-> LYS    79 HN   - LYS     79 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1224-> LYS    79 HA   - LYS     79 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1225-> LYS    79 HA   - LYS     79 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1227-> LYS    79 HA   - VAL     80 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1240-> LYS    79 HG#  - LYS     79 HE#   1.80  5.00 	 # NoRestrctn I [2.52 3.73] -- intra 
  1249-> VAL    80 HN   - VAL     80 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1258-> VAL    80 HA   - VAL     80 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1259-> VAL    80 HA   - VAL     80 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1260-> VAL    80 HA   - ALA     81 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1271-> ALA    81 HN   - ALA     81 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1272-> ALA    81 HN   - ALA     81 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1275-> ALA    81 HA   - SER     82 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1278-> SER    82 HN   - SER     82 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1279-> SER    82 HN   - SER     82 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1281-> SER    82 HN   - GLY     83 HA#   1.80  5.00 	 # NoRestrctn S [2.00 3.55] -- sequential
  1282-> SER    82 HA   - GLY     83 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1287-> GLY    83 HN   - GLY     83 HA2   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
  1288-> GLY    83 HN   - GLY     83 HA1   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
  1291-> GLY    83 HA2  - ASN     84 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1292-> GLY    83 HA1  - ASN     84 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1293-> ASN    84 HN   - ASN     84 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1294-> ASN    84 HN   - ASN     84 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1295-> ASN    84 HN   - ASN     84 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1302-> ASN    84 HB2  - ASN     84 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
  1304-> ASN    84 HB1  - ASN     84 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
  1310-> ARG    85 HN   - ARG     85 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1316-> ARG    85 HA   - ARG     85 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1317-> ARG    85 HA   - ARG     85 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1321-> ARG    85 HB#  - ARG     85 HD#   1.80  5.00 	 # NoRestrctn I [2.53 3.73] -- intra 
  1326-> ILE    86 HN   - ILE     86 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1327-> ILE    86 HN   - ILE     86 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1330-> ILE    86 HN   - ILE     86 HG2#  1.80  5.00 	 # NoRestrctn I [2.04 4.91] -- intra 
  1332-> ILE    86 HA   - ILE     86 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1333-> ILE    86 HA   - ILE     86 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1334-> ILE    86 HA   - ILE     86 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
  1337-> ILE    86 HB   - ILE     86 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
  1345-> LEU    87 HN   - LEU     87 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1349-> LEU    87 HA   - LEU     87 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1360-> ILE    88 HN   - ILE     88 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1364-> ILE    88 HN   - ILE     88 HG2#  1.80  5.00 	 # NoRestrctn I [2.04 4.91] -- intra 
  1366-> ILE    88 HA   - ILE     88 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1367-> ILE    88 HA   - ILE     88 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1368-> ILE    88 HA   - ILE     88 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
  1370-> ILE    88 HA   - LYS     89 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1373-> ILE    88 HB   - ILE     88 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
  1389-> LYS    89 HN   - LYS     89 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1393-> LYS    89 HA   - LYS     89 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1395-> LYS    89 HA   - ASN     90 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1398-> LYS    89 HG#  - LYS     89 HE#   1.80  5.00 	 # NoRestrctn I [2.52 3.73] -- intra 
  1400-> ASN    90 HN   - ASN     90 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1401-> ASN    90 HN   - ASN     90 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1407-> ASN    90 HA   - PRO     91 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1408-> ASN    90 HA   - PRO     91 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1410-> ASN    90 HB2  - ASN     90 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
  1412-> ASN    90 HB1  - ASN     90 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
  1415-> PRO    91 HA   - GLU     92 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1418-> GLU    92 HN   - GLU     92 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1419-> GLU    92 HN   - GLU     92 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1420-> GLU    92 HN   - GLU     92 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1424-> GLU    92 HA   - GLU     92 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1425-> GLU    92 HA   - GLU     92 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1429-> TYR    93 HN   - TYR     93 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1430-> TYR    93 HN   - TYR     93 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1431-> TYR    93 HN   - TYR     93 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1435-> TYR    93 HA   - PHE     94 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1436-> TYR    93 HB2  - TYR     93 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1437-> TYR    93 HB1  - TYR     93 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1439-> PHE    94 HN   - PHE     94 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1440-> PHE    94 HN   - PHE     94 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1441-> PHE    94 HN   - PHE     94 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1443-> PHE    94 HN   - SER     95 HA    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1445-> PHE    94 HA   - SER     95 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1446-> PHE    94 HB2  - PHE     94 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1447-> PHE    94 HB1  - PHE     94 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1470-> SER    95 HN   - SER     95 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1471-> SER    95 HN   - SER     95 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1472-> SER    95 HN   - SER     95 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1473-> THR    96 HN   - THR     96 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1477-> THR    96 HA   - THR     96 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1478-> THR    96 HA   - TYR     97 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1488-> TYR    97 HN   - TYR     97 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1495-> TYR    97 HA   - MET     98 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1500-> TYR    97 HB2  - TYR     97 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1501-> TYR    97 HB1  - TYR     97 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1502-> TYR    97 HB2  - TYR     97 HE#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1503-> TYR    97 HB1  - TYR     97 HE#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1511-> MET    98 HA   - MET     98 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1512-> MET    98 HA   - MET     98 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1518-> MET    98 HN   - MET     98 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1519-> MET    98 HN   - MET     98 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1520-> MET    98 HN   - MET     98 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1525-> GLN    99 HN   - GLN     99 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1528-> GLN    99 HN   - GLN     99 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1529-> GLN    99 HN   - GLN     99 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1531-> GLN    99 HA   - GLN     99 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1532-> GLN    99 HA   - GLN     99 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1533-> GLN    99 HA   - GLU    100 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1538-> GLN    99 HG2  - GLN     99 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
  1539-> GLN    99 HG2  - GLN     99 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
  1540-> GLN    99 HG1  - GLN     99 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
  1541-> GLN    99 HG1  - GLN     99 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
  1544-> GLU   100 HA   - GLU    100 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1545-> GLU   100 HA   - GLU    100 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1546-> GLU   100 HA   - GLN    101 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1551-> GLU   100 HN   - GLU    100 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1557-> GLN   101 HN   - GLN    101 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1558-> GLN   101 HN   - GLN    101 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1559-> GLN   101 HN   - GLN    101 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1564-> GLN   101 HA   - GLN    101 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1565-> GLN   101 HA   - GLN    101 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1566-> GLN   101 HA   - LEU    102 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1573-> GLN   101 HG2  - GLN    101 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
  1574-> GLN   101 HG1  - GLN    101 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
  1577-> LEU   102 HN   - LEU    102 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1579-> LEU   102 HN   - LEU    102 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1580-> LEU   102 HN   - LEU    102 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1584-> LEU   102 HA   - LEU    102 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1587-> LEU   102 HA   - LYS    103 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1592-> LEU   102 HB2  - LEU    102 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1593-> LEU   102 HB2  - LEU    102 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1594-> LEU   102 HB1  - LEU    102 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1597-> LYS   103 HN   - LYS    103 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1598-> LYS   103 HN   - LYS    103 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1599-> LYS   103 HN   - LYS    103 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1603-> LYS   103 HA   - LYS    103 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1604-> LYS   103 HA   - GLU    104 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1613-> LYS   103 HG#  - LYS    103 HE#   1.80  5.00 	 # NoRestrctn I [2.52 3.73] -- intra 
  1617-> GLU   104 HN   - GLU    104 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1621-> GLU   104 HA   - GLU    104 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1622-> GLU   104 HA   - LEU    105 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1628-> LEU   105 HN   - LEU    105 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1629-> LEU   105 HN   - LEU    105 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1630-> LEU   105 HN   - LEU    105 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1636-> LEU   105 HA   - LEU    105 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1641-> LEU   105 HB2  - LEU    105 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1642-> LEU   105 HB2  - LEU    105 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1643-> LEU   105 HB1  - LEU    105 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1646-> VAL   106 HA   - VAL    106 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1647-> VAL   106 HA   - VAL    106 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1648-> VAL   106 HA   - LEU    107 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1653-> VAL   106 HN   - VAL    106 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1656-> VAL   106 HN   - VAL    106 HG##  1.80  5.00 	 # NoRestrctn I [2.35 4.35] -- intra 
  1658-> LEU   107 HN   - LEU    107 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1661-> LEU   107 HN   - LEU    107 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1665-> LEU   107 HA   - LEU    107 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1668-> LEU   107 HA   - GLU    108 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1669-> LEU   107 HB2  - LEU    107 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1670-> LEU   107 HB2  - LEU    107 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1671-> LEU   107 HB1  - LEU    107 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1672-> LEU   107 HB1  - LEU    107 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1678-> GLU   108 HA   - GLU    108 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1679-> GLU   108 HA   - GLU    108 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1680-> GLU   108 HN   - GLU    108 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
 ====== TOTAL ======:  474

table of distance constraints violations


  Residual Violations greater than 0.10 

   18-> PHE      3 HA   - PHE      3 HD*  [ 1.80  5.00]  0.00  0.06  0.00  0.00  0.15  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.06 ..  0.15]
   32-> LYS      4 HA   - ASP      5 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.67  0.00  0.05  0.00  0.14  0.67  0.00  0.00  0.00 -   4 [ 0.05 ..  0.67]
   34-> LYS      4 HB*  - ASP      5 HN   [ 1.80  3.50]  0.10  0.00  0.09  0.00  0.11  0.00  0.12  0.04  0.00  0.00  0.00  0.12  0.00  0.05  0.00  0.49  0.19  0.00 -   9 [ 0.04 ..  0.49]
   39-> ASP      5 HA   - LYS      6 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.35  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.35 ..  0.35]
   49-> LYS      6 HA   - SER      7 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.02  0.00  0.03  0.11  0.00  0.04  0.00  0.00  0.00  0.00  0.00  0.06  0.00  0.01  0.00 -   6 [ 0.01 ..  0.11]
   56-> SER      7 HA   - MET      8 HN   [ 1.80  2.90]  0.00  0.15  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.02 -   2 [ 0.02 ..  0.15]
   57-> SER      7 HB*  - MET      8 HN   [ 1.80  3.50]  0.02  0.11  0.00  0.00  0.35  0.00  0.03  0.03  0.10  0.00  0.00  0.00  0.00  0.02  0.25  0.00  0.00  0.24 -   9 [ 0.02 ..  0.35]
   59-> MET      8 HN   - MET      8 HB*  [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.37  0.12  0.02  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.02 ..  0.37]
   62-> MET      8 HA   - PRO      9 HG*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.21  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.21 ..  0.21]
   68-> PRO      9 HA   - THR     10 HG2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.72  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.72 ..  0.72]
   76-> THR     10 HA   - GLU     13 HN   [ 1.80  5.00]  0.00  0.29  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.10  0.00 -   2 [ 0.10 ..  0.29]
   83-> ALA     11 HN   - ILE     12 HD1* [ 1.80  5.00]  0.02  0.11  0.03  0.09  0.00  0.12  0.00  0.07  0.03  0.06  0.05  0.06  0.00  0.01  0.00  0.17  0.09  0.00 -  13 [ 0.01 ..  0.17]
   87-> ALA     11 HA   - LYS     14 HB3  [ 1.80  5.00]  0.00  0.11  0.03  0.00  0.02  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11  0.03  0.00  0.00 -   5 [ 0.02 ..  0.11]
   90-> ALA     11 HB*  - ILE     12 HG2* [ 1.80  5.00]  0.00  0.00  0.06  0.00  0.15  0.03  0.03  0.04  0.00  0.05  0.05  0.00  0.00  0.06  0.19  0.00  0.00  0.00 -  11 [ 0.00 ..  0.19]
  139-> LYS     14 HA   - LYS     14 HE3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.14  0.00  0.00  0.00  0.00  0.14  0.00  0.00  0.00 -   2 [ 0.14 ..  0.14]
  173-> LEU     16 HA   - LEU     16 HD1* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.17  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.17 ..  0.17]
  178-> LEU     16 HA   - ILE     19 HD1* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.26  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.26 ..  0.26]
  189-> LEU     16 HD1* - VAL     56 HA   [ 1.80  5.00]  0.00  0.53  0.00  0.00  0.03  0.00  0.14  0.00  0.00  0.05  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   4 [ 0.03 ..  0.53]
  224-> PHE     18 HZ   - ILE     40 HD1* [ 1.80  5.00]  0.03  0.01  0.02  0.15  0.00  0.06  0.12  0.08  0.92  0.07  0.08  0.06  0.04  0.30  1.49  0.62  0.04  0.00 -  16 [ 0.01 ..  1.49]
  249-> ILE     19 HB   - PHE     69 HZ   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.03  0.00  0.00  0.17  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.03 ..  0.17]
  270-> ILE     19 HD1* - TRP     65 HZ3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.10  0.00  0.03  0.00  0.00  0.00  0.00  0.06  0.00  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.03 ..  0.10]
  275-> GLY     20 HN   - TRP     65 HE1  [ 1.80  5.00]  0.03  0.11  0.05  0.00  0.06  0.00  0.07  0.00  0.00  0.07  0.00  0.00  0.00  0.00  0.00  0.01  0.00  0.00 -   8 [ 0.00 ..  0.11]
  320-> ALA     26 HB*  - VAL     28 HN   [ 1.80  5.00]  0.00  0.16  0.06  0.00  0.00  0.00  0.02  0.36  0.05  0.00  0.00  0.00  0.02  0.20  0.00  0.00  0.02  0.00 -   8 [ 0.02 ..  0.36]
  323-> ALA     26 HA   - VAL     28 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.04  0.13  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.04 ..  0.13]
  327-> SER     27 HN   - VAL     28 HB   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.10  0.00  0.00  0.50  0.00  0.13  0.00  0.03  0.00  0.09  0.40  0.01 -   7 [ 0.01 ..  0.50]
  329-> SER     27 HN   - HIS     30 HA   [ 1.80  5.00]  0.86  0.08  0.00  0.04  0.00  0.06  0.02  1.07  0.00  0.15  0.12  0.12  0.70  0.30  0.76  0.70  0.18  0.00 -  14 [ 0.02 ..  1.07]
  330-> SER     27 HN   - HIS     30 HD2  [ 1.80  5.00]  0.00  0.32  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.32 ..  0.32]
  332-> SER     27 HA   - HIS     30 HD2  [ 1.80  5.00]  0.00  0.37  0.31  0.00  0.00  0.00  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.16  0.00 -   4 [ 0.01 ..  0.37]
  334-> SER     27 HA   - GLU     68 HN   [ 1.80  5.00]  0.14  0.07  0.00  0.02  0.00  0.10  0.00  0.00  0.00  0.00  0.04  0.05  0.00  0.00  0.00  0.09  0.00  0.14 -   9 [ 0.00 ..  0.14]
  336-> SER     27 HA   - GLU     68 HB3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11  0.00  0.00  0.00  0.12  0.04  0.00  0.00 -   3 [ 0.04 ..  0.12]
  338-> SER     27 HB*  - VAL     28 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.41  0.31  0.00  0.02 -   3 [ 0.02 ..  0.41]
  340-> SER     27 HB*  - HIS     30 HD2  [ 1.80  5.00]  0.00  1.09  1.11  0.35  0.01  0.00  1.07  0.00  0.00  0.00  0.00  0.38  0.00  0.00  0.00  0.00  0.00  0.00 -   6 [ 0.01 ..  1.11]
  347-> VAL     28 HN   - VAL     28 HB   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.04  0.00  0.00  0.10  0.00  0.05  0.00  0.00  0.00  0.03  0.11  0.00 -   5 [ 0.03 ..  0.11]
  349-> VAL     28 HN   - PRO     29 HD*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.09  0.00  0.00  0.00  0.08  0.11  0.00  0.00  0.00  0.00 -   3 [ 0.08 ..  0.11]
  365-> SER     31 HB*  - MET     32 HE*  [ 1.80  5.00]  0.07  0.38  0.81  0.03  0.50  0.50  0.53  0.70  0.27  0.13  0.39  0.25  0.08  0.50  0.99  0.67  0.45  0.52 -  18 [ 0.03 ..  0.99]
  371-> ASP     33 HA   - THR     36 HN   [ 1.80  5.00]  0.14  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.14 ..  0.14]
  419-> THR     36 HA   - MET     98 HE*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.07  0.00  0.08  0.00  0.00  0.04  0.00  0.12  0.00  0.05  0.00  0.08  0.00  0.00 -   6 [ 0.04 ..  0.12]
  463-> LYS     38 HE3  - TRP     76 HD1  [ 1.80  5.00]  0.09  0.00  0.00  0.13  0.04  0.04  0.00  0.01  0.01  0.01  0.02  0.00  0.08  0.02  0.01  0.00  0.00  0.00 -  11 [ 0.01 ..  0.13]
  565-> LYS     42 HE*  - ILE     88 HD1* [ 1.80  5.00]  0.00  0.10  0.00  0.00  0.00  0.00  0.02  0.00  0.00  0.00  0.00  0.00  0.04  0.00  0.03  0.00  0.01  0.12 -   6 [ 0.01 ..  0.12]
  639-> HIS     45 HN   - HIS     45 HD2  [ 1.80  5.00]  0.30  0.20  0.04  0.02  0.24  0.00  0.08  0.25  0.27  0.07  0.04  0.03  0.26  0.07  0.01  0.19  0.23  0.15 -  17 [ 0.01 ..  0.30]
  657-> HIS     45 HD2  - VAL     80 HG1* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.16  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.16 ..  0.16]
  658-> HIS     45 HD2  - ALA     81 HA   [ 1.80  5.00]  0.00  0.00  0.07  0.32  0.00  0.06  0.00  0.00  0.00  0.00  0.25  0.12  0.00  0.00  0.19  0.00  0.00  0.00 -   6 [ 0.06 ..  0.32]
  684-> LEU     47 HB*  - VAL     49 HG1* [ 1.80  5.00]  0.08  0.06  0.08  0.00  0.04  0.03  0.02  0.09  0.06  0.02  0.15  0.07  0.05  0.05  0.09  0.05  0.08  0.07 -  17 [ 0.02 ..  0.15]
  767-> PRO     53 HG2  - GLU     78 HN   [ 1.80  5.00]  0.11  0.18  0.07  0.00  0.07  0.14  0.00  0.00  0.16  0.00  0.12  0.15  0.00  0.00  0.14  0.10  0.00  0.00 -  10 [ 0.07 ..  0.18]
  796-> GLU     54 HB*  - VAL     55 HG1* [ 1.80  5.00]  0.09  0.15  0.12  0.09  0.10  0.00  0.18  0.07  0.00  0.09  0.16  0.18  0.07  0.22  0.10  0.23  0.00  0.14 -  15 [ 0.07 ..  0.23]
  800-> GLU     54 HG2  - VAL     55 HN   [ 1.80  5.00]  0.08  0.00  0.00  0.14  0.10  0.00  0.00  0.12  0.00  0.09  0.00  0.00  0.11  0.00  0.10  0.00  0.00  0.00 -   7 [ 0.08 ..  0.14]
  802-> GLU     54 HG*  - ALA     58 HB*  [ 1.80  5.00]  0.11  0.00  0.00  0.14  0.07  0.00  0.00  0.12  0.00  0.11  0.00  0.00  0.03  0.00  0.09  0.00  0.00  0.00 -   7 [ 0.03 ..  0.14]
  812-> VAL     55 HN   - VAL     55 HB   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.13  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.12  0.00 -   3 [ 0.11 ..  0.13]
  828-> VAL     56 HB   - TRP     65 HZ3  [ 1.80  5.00]  0.01  0.00  0.05  0.00  0.00  0.00  0.04  0.00  0.02  0.00  0.00  0.06  0.04  0.02  0.00  0.05  0.09  0.10 -  12 [ 0.00 ..  0.10]
  889-> ARG     59 HA   - ARG     59 HE   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.30  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.30 ..  0.30]
  896-> ARG     59 HB3  - ARG     59 HE   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.26  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.01 ..  0.26]
  904-> ARG     59 HD3  - GLN     62 HE22 [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.62  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.62 ..  0.62]
  906-> ARG     59 HD3  - GLU     63 HG*  [ 1.80  5.00]  0.00  0.00  0.10  0.00  0.00  0.00  0.00  0.12  0.00  0.00  0.00  0.00  0.05  0.06  0.00  0.09  0.07  0.00 -   6 [ 0.05 ..  0.12]
  908-> ARG     59 HD3  - TRP     65 HZ2  [ 1.80  5.00]  0.00  0.07  0.02  0.14  0.00  0.00  0.11  0.00  0.00  0.04  0.08  0.11  0.00  0.00  0.00  0.00  0.00  0.00 -   7 [ 0.02 ..  0.14]
  917-> GLY     60 HA3  - GLU     63 HN   [ 1.80  5.00]  0.03  0.00  0.10  0.00  0.00  0.09  0.00  0.00  0.00  0.00  0.00  0.00  0.06  0.09  0.00  0.11  0.11  0.00 -   8 [ 0.00 ..  0.11]
  919-> GLY     60 HA3  - GLU     63 HB*  [ 1.80  5.00]  0.07  0.00  0.01  0.09  0.10  0.17  0.00  0.00  0.00  0.00  0.04  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   6 [ 0.01 ..  0.17]
  956-> GLN     62 HG2  - GLU     63 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.00  0.13  0.18  0.00  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.10 ..  0.18]
  963-> GLU     63 HN   - TRP     65 HE1  [ 1.80  5.00]  0.00  0.11  0.10  0.00  0.00  0.00  0.03  0.06  0.01  0.07  0.00  0.00  0.08  0.04  0.00  0.08  0.05  0.06 -  12 [ 0.00 ..  0.11]
  975-> GLY     64 HN   - TRP     65 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.12 -   2 [ 0.01 ..  0.12]
  990-> TRP     65 HB*  - ASN     66 HN   [ 1.80  5.00]  0.12  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.05  0.00  0.00  0.00 -   2 [ 0.05 ..  0.12]
 1130-> VAL     73 HA   - TRP     76 HE1  [ 1.80  5.00]  0.04  0.06  0.00  0.07  0.06  0.06  0.02  0.10  0.16  0.02  0.06  0.01  0.09  0.07  0.08  0.04  0.31  0.10 -  18 [ 0.00 ..  0.31]
 1186-> TRP     76 HD1  - ALA     77 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.02  0.00  0.01  0.00  0.00  0.00  0.01  0.00  0.12  0.01 -   5 [ 0.01 ..  0.12]
 1247-> LYS     79 HD*  - ILE     86 HD1* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.29  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01 -   2 [ 0.01 ..  0.29]
 1256-> VAL     80 HN   - ILE     86 HG2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.01 ..  0.11]
 1264-> VAL     80 HA   - ILE     86 HG2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.40  0.00  0.00  0.00  0.00  0.02  0.00 -   2 [ 0.02 ..  0.40]
 1265-> VAL     80 HA   - ILE     86 HD1* [ 1.80  5.00]  0.00  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.00 -   2 [ 0.01 ..  0.11]
 1301-> ASN     84 HA   - ARG     85 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.21  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.07 -   2 [ 0.07 ..  0.21]
 1307-> ASN     84 HB3  - ARG     85 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.12  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.12 ..  0.12]
 1308-> ASN     84 HB2  - ARG     85 HG*  [ 1.80  5.00]  0.34  0.41  0.08  0.23  0.48  0.46  0.53  0.21  0.52  0.05  0.20  0.40  0.32  0.22  0.42  0.10  0.00  0.01 -  17 [ 0.01 ..  0.53]
 1318-> ARG     85 HA   - ILE     86 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.23  0.00 -   1 [ 0.23 ..  0.23]
 1320-> ARG     85 HA   - ILE     86 HG2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.34  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.34 ..  0.34]
 1322-> ARG     85 HB*  - ILE     86 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.12  0.00 -   1 [ 0.12 ..  0.12]
 1324-> ARG     85 HG3  - ILE     86 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.00 ..  0.11]
 1325-> ARG     85 HD*  - ILE     86 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.52  0.00  0.00  0.22  0.00  0.00  0.12  0.00  0.00  0.00  0.09  0.00  0.00  0.18 -   5 [ 0.09 ..  0.52]
 1336-> ILE     86 HA   - LEU     87 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.16  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.16 ..  0.16]
 1346-> LEU     87 HN   - LEU     87 HB*  [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.20  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.20 ..  0.20]
 1352-> LEU     87 HA   - ILE     88 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.35  0.00 -   1 [ 0.35 ..  0.35]
 1371-> ILE     88 HA   - LYS     89 HD*  [ 1.80  5.00]  0.35  1.07  0.36  0.42  0.46  0.00  0.20  0.22  0.40  0.37  0.21  0.00  0.36  0.39  0.41  0.00  0.49  0.43 -  15 [ 0.20 ..  1.07]
 1377-> ILE     88 HG2* - ASN     90 HD2* [ 1.80  5.00]  0.00  0.00  0.07  0.00  0.00  0.00  0.00  0.00  0.16  0.00  0.04  0.00  0.60  0.10  0.00  0.00  0.00  0.08 -   6 [ 0.04 ..  0.60]
 1379-> ILE     88 HG2* - PRO     91 HB2  [ 1.80  5.00]  0.00  0.00  0.12  0.00  0.00  0.07  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.16  0.03 -   4 [ 0.03 ..  0.16]
 1380-> ILE     88 HG2* - PRO     91 HB3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.14  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.14 ..  0.14]
 1385-> ILE     88 HD1* - ASN     90 HD2* [ 1.80  5.00]  0.07  0.14  1.60  2.23  0.09  0.12  1.83  0.00  0.00  1.44  0.00  0.00  0.05  0.00  0.00  0.43  0.06  0.05 -  12 [ 0.05 ..  2.23]
 1387-> ILE     88 HD1* - PRO     91 HB2  [ 1.80  5.00]  0.00  0.02  0.00  0.00  0.07  0.00  0.00  0.00  0.20  0.00  0.00  0.02  0.00  0.34  0.00  0.11  0.00  0.00 -   7 [ 0.00 ..  0.34]
 1388-> ILE     88 HD1* - PRO     91 HB3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.13  0.00  0.00  0.00  0.00  0.00  0.03  0.00  0.00  0.00  0.00 -   2 [ 0.03 ..  0.13]
 1399-> LYS     89 HD*  - ASN     90 HD2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.40  0.00  0.00  0.00  0.00  0.52  0.00  0.00  0.00  0.37  0.44  0.00  0.00 -   4 [ 0.37 ..  0.52]
 1402-> ASN     90 HN   - PRO     91 HD2  [ 1.80  5.00]  0.12  0.04  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.02  0.00  0.00  0.00  0.00  0.00  0.11  0.00 -   4 [ 0.02 ..  0.12]
 1405-> ASN     90 HA   - ASN     90 HD22 [ 1.80  5.00]  0.00  0.18  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.00  0.00  0.05  0.00 -   5 [ 0.00 ..  0.18]
 1406-> ASN     90 HA   - PRO     91 HG*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.16  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.16 ..  0.16]
 1409-> ASN     90 HA   - GLU     92 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.32  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.32 ..  0.32]
 1416-> PRO     91 HD2  - GLU     92 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.46  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.46 ..  0.46]
 1417-> PRO     91 HD3  - GLU     92 HN   [ 1.80  5.00]  0.06  0.00  0.00  0.00  0.00  0.00  0.00  0.31  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.06 ..  0.31]
 1426-> GLU     92 HA   - TYR     93 HD*  [ 1.80  5.00]  0.12  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.05  0.08  0.00  0.00 -   4 [ 0.00 ..  0.12]
 1427-> GLU     92 HA   - PHE     94 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.71  0.00  0.00  0.23  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.23 ..  0.71]
 1438-> TYR     93 HB*  - PHE     94 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11  0.00  0.00  0.06  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.06 ..  0.11]
 1454-> PHE     94 HE*  - MET     98 HE*  [ 1.80  5.00]  0.02  0.00  0.00  0.00  0.00  0.06  0.09  0.00  0.00  0.05  0.00  0.14  0.00  0.00  0.01  0.02  0.00  0.00 -   7 [ 0.01 ..  0.14]
 1464-> SER     95 HA   - THR     96 HG2* [ 1.80  5.00]  0.43  0.49  0.38  0.40  0.59  0.00  0.36  0.50  0.29  0.59  0.48  0.47  0.53  0.60  0.00  0.52  0.00  0.36 -  15 [ 0.29 ..  0.60]
 1483-> THR     96 HB   - TYR     97 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.26  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.21  0.00  0.26  0.00 -   3 [ 0.21 ..  0.26]
 1485-> THR     96 HG2* - TYR     97 HD*  [ 1.80  5.00]  0.06  0.07  0.07  0.03  0.07  0.00  0.10  0.06  0.07  0.09  0.11  0.09  0.11  0.08  0.00  0.08  0.00  0.08 -  15 [ 0.03 ..  0.11]
 1506-> TYR     97 HB*  - MET     98 HE*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.59  0.00  0.00  0.00  0.00 -   1 [ 0.59 ..  0.59]
 1571-> GLN    101 HB2  - LEU    102 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.16  0.00  0.00  0.15  0.00  0.00  0.00  0.00  0.00  0.15  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.15 ..  0.16]
 1572-> GLN    101 HB3  - LEU    102 HN   [ 1.80  3.50]  0.00  0.00  0.07  0.00  0.01  0.00  0.00  0.00  0.10  0.05  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.02 -   6 [ 0.01 ..  0.10]
 1686-> SER     31 HA   - GLU     34 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.07  0.00  0.08  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.14  0.00 -   3 [ 0.07 ..  0.14]
 1690-> LEU     16 HD1* - GLU     63 HB*  [ 1.80  5.00]  0.00  0.00  0.07  1.00  0.00  1.54  0.00  0.23  0.83  0.66  1.20  0.15  0.08  0.05  0.83  0.05  0.12  0.69 -  14 [ 0.05 ..  1.54]
 1691-> SER     31 HA   - GLU     34 HB*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.09  0.13  0.00 -   2 [ 0.09 ..  0.13]
 1700-> MET     32 HE*  - ALA     37 HA   [ 1.80  5.00]  0.06  0.05  0.09  0.18  0.03  0.01  0.03  0.10  0.86  0.39  0.14  0.13  0.04  0.08  0.09  0.08  0.11  0.04 -  18 [ 0.01 ..  0.86]
 1701-> ALA     11 O    - ALA     15 N    [ 2.40  3.30]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.10  0.00  0.00  0.00  0.02  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.00 ..  0.10]
 1702-> ALA     11 O    - ALA     15 HN   [ 1.50  2.30]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.15  0.00  0.00  0.00  0.08  0.00  0.08  0.12  0.11  0.00 -   5 [ 0.08 ..  0.15]
 1706-> GLU     13 O    - ASP     17 HN   [ 1.50  2.30]  0.02  0.07  0.10  0.00  0.00  0.01  0.00  0.00  0.00  0.00  0.06  0.10  0.03  0.10  0.00  0.00  0.00  0.02 -   9 [ 0.01 ..  0.10]
 1708-> LYS     14 O    - PHE     18 HN   [ 1.50  2.30]  0.00  0.00  0.00  0.00  0.14  0.00  0.01  0.00  0.00  0.00  0.06  0.00  0.07  0.00  0.00  0.00  0.00  0.00 -   4 [ 0.01 ..  0.14]
 1710-> ALA     15 O    - ILE     19 HN   [ 1.50  2.30]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.02  0.12  0.02  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   5 [ 0.00 ..  0.12]
 1714-> GLU     34 O    - LYS     38 HN   [ 1.50  2.30]  0.01  0.00  0.00  0.10  0.00  0.00  0.01  0.00  0.00  0.00  0.04  0.00  0.25  0.00  0.06  0.00  0.00  0.00 -   6 [ 0.01 ..  0.25]
   -------------------------------------------  
       Number of Violations greater than 0.10              13    21    11    17    15    11    15    21    25    13    19    22    11    13    17    14    23    13
   -------------------------------------------  

        ----  Summary Of Residual Distance Constraint Violations ---- 
                      Mod  1 Mod  2 Mod  3 Mod  4 Mod  5 Mod  6 Mod  7 Mod  8 Mod  9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18       Averages   
                      ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~     ~~~~~~~~~~~  
      0.1 - 0.2  ang:      8     12      5     10      7      6      9      7     11      5     10     16      4      4      6      5     15      8         8.22
      0.2 - 0.5  ang:      4      6      3      5      6      4      2     10      8      3      7      6      4      7      6      5      8      3         5.39
        > 0.5    ang:      1      3      3      2      2      1      4      4      6      5      2      0      3      2      5      4      0      2         2.72
        Total       :     54     62     44     51     54     51     56     45     67     58     57     52     56     52     65     57     58     50        54.94
 Minimum Violation  :  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000        0.000
 Maximum Violation  :  0.855  1.088  1.598  2.225  0.594  1.536  1.830  1.067  0.921  1.443  1.201  0.471  0.703  0.601  1.491  0.700  0.488  0.694        2.225
    Max  Intra Viol :  0.300  0.199  0.063  0.061  0.241  0.131  0.079  0.259  0.300  0.138  0.372  0.172  0.263  0.068  0.144  0.186  0.233  0.151        0.372
    Max  Seque Viol :  0.432  1.065  0.807  0.418  0.594  0.499  0.533  0.697  0.716  0.674  0.521  0.471  0.533  0.601  0.992  0.667  0.488  0.518        1.065
    Max Medium Viol :  0.855  1.088  1.598  2.225  0.261  0.167  1.830  1.067  0.621  1.443  0.225  0.382  0.703  0.337  0.758  0.700  0.305  0.103        2.225
    Max   Long Viol :  0.143  0.525  0.090  0.996  0.101  1.536  0.288  0.231  0.921  0.658  1.201  0.399  0.169  0.304  1.491  0.623  0.118  0.694        1.536
 Average Violation  :  0.003  0.005  0.004  0.004  0.003  0.003  0.004  0.004  0.005  0.004  0.004  0.003  0.003  0.003  0.006  0.004  0.003  0.003      0.00384
    Avge Intra Viol :  0.001  0.001  0.000  0.000  0.001  0.001  0.000  0.001  0.001  0.001  0.001  0.001  0.001  0.000  0.001  0.001  0.001  0.000      0.00069
    Avge Seque Viol :  0.004  0.007  0.008  0.008  0.002  0.003  0.007  0.007  0.005  0.005  0.003  0.002  0.005  0.004  0.003  0.004  0.004  0.002      0.00460
    Avge Mediu Viol :  0.005  0.008  0.005  0.005  0.009  0.005  0.007  0.008  0.009  0.008  0.007  0.006  0.005  0.008  0.011  0.008  0.007  0.006      0.00711
    Avge  Long Viol :  0.002  0.005  0.002  0.008  0.003  0.008  0.004  0.002  0.011  0.006  0.008  0.007  0.003  0.002  0.012  0.005  0.002  0.005      0.00517
 RMS     Violation  :  0.029  0.046  0.053  0.062  0.032  0.043  0.056  0.044  0.049  0.048  0.039  0.026  0.031  0.031  0.058  0.038  0.027  0.027      0.04258
   RMS   Intra      :  0.012  0.011  0.004  0.003  0.012  0.007  0.005  0.015  0.018  0.010  0.015  0.009  0.012  0.003  0.008  0.009  0.012  0.006      0.01036
   RMS   Sequential :  0.041  0.059  0.092  0.105  0.017  0.015  0.098  0.065  0.035  0.068  0.017  0.021  0.046  0.025  0.037  0.040  0.024  0.009      0.05371
   RMS Medium range :  0.035  0.066  0.049  0.034  0.061  0.042  0.046  0.055  0.056  0.058  0.046  0.040  0.038  0.056  0.075  0.058  0.048  0.043      0.05141
   RMS  Long range  :  0.014  0.036  0.010  0.067  0.013  0.095  0.023  0.016  0.093  0.048  0.077  0.035  0.015  0.020  0.107  0.040  0.013  0.045      0.05281


 Final --global-- Summary for 18 models, 1784 NOEs/model, 32112 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
     Summ of viol :    123.406
    Summ sq. viol :     58.214
     Maximum viol :      2.225
     Average viol :    0.00384
        RMSD viol :    0.04258
   Std. Dev. viol :    0.04240
      RMS   Intra :    0.01036 
      RMS   Seque :    0.05371 
      RMS   Medi  :    0.05141 
      RMS   Long  :    0.05281

table of dihedral angle constraints violations

    1-> [ALA  A  11] PHI   -102.9  -22.9    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    2.1    0.0    0.0 -   1 [   0.0 ..    2.1] 
   19-> [SER  A  31] PHI   -103.0  -23.0    0.0    1.9    0.0    0.6    0.0    0.0    0.0    0.0    0.0    2.0    0.0    0.5    0.0    6.7    0.0    0.0    0.0    0.0 -   5 [   0.0 ..    6.7] 
   20-> [SER  A  31] PSI    -79.7   20.3    0.0    4.2    0.0    1.0    0.0    0.0    0.0    0.0    3.4    1.9    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0 -   4 [   0.0 ..    4.2] 
   50-> [VAL  A  49] PSI     93.6 -166.4    8.4    0.0    8.6    1.9    5.8    1.1   14.5    8.6    5.8    8.5    0.0    9.3    6.4    0.0    0.7    0.0    8.0    0.0 -  13 [   0.0 ..   14.5] 

    ----  ACOSummary Of Residual ACO Constraint Violations ---- 

                      Mod  1 Mod  2 Mod  3 Mod  4 Mod  5 Mod  6 Mod  7 Mod  8 Mod  9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18        Averages  
                      ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~      ~~~~~~~~~~~ 
 1 - 10.  degrees   :      1      2      1      1      1      1      0      1      2      3      0      1      1      1      0      1      1      0          1.00
   > 10.  degrees   :      0      0      0      0      0      0      1      0      0      0      0      0      0      0      0      0      0      0          0.06
        Total       :      1      2      1      3      1      1      1      1      2      3      0      2      1      1      1      1      1      0          1.28
 Minimum Violation  :    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0          0.00
 Maximum Violation  :    8.4    4.2    8.6    1.9    5.8    1.1   14.5    8.6    5.8    8.5    0.0    9.3    6.4    6.7    0.7    2.1    8.0    0.0         14.47
     Max   PHI Viol :    0.0    1.9    0.0    0.6    0.0    0.0    0.0    0.0    0.0    2.0    0.0    0.5    0.0    6.7    0.0    2.1    0.0    0.0          6.67
     Max   PSI Viol :    8.4    4.2    8.6    1.9    5.8    1.1   14.5    8.6    5.8    8.5    0.0    9.3    6.4    0.0    0.7    0.0    8.0    0.0         14.47
 Average Violation  :    0.1    0.0    0.1    0.0    0.0    0.0    0.1    0.1    0.1    0.1    0.0    0.1    0.0    0.1    0.0    0.0    0.1    0.0         0.048
     Avge  PHI Viol :  0.000  0.173  0.000  0.094  0.000  0.000  0.000  0.000  0.000  0.176  0.000  0.085  0.000  0.325  0.000  0.181  0.000  0.000         0.109
     Avge  PSI Viol :  0.359  0.253  0.363  0.211  0.299  0.128  0.472  0.364  0.375  0.400  0.000  0.378  0.314  0.000  0.103  0.000  0.351  0.000         0.289
 RMS     Violation  :  0.741  0.403  0.757  0.195  0.515  0.094  1.279  0.760  0.590  0.787  0.000  0.824  0.565  0.589  0.061  0.183  0.707  0.000         0.608
      RMS  PHI Viol :  0.000  0.238  0.000  0.070  0.000  0.000  0.000  0.000  0.000  0.247  0.000  0.057  0.000  0.840  0.000  0.261  0.000  0.000         0.224
      RMS  PSI Viol :  1.040  0.515  1.063  0.265  0.723  0.132  1.795  1.066  0.828  1.077  0.000  1.155  0.793  0.000  0.086  0.000  0.992  0.000         0.825


 Final --global-- Summary for 18 models, 128 ACOs/model, 2304 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
      Summ. Viol. :     111.45
  Summ. Sq. Viol. :     852.46
      Max.  Viol. :     14.471
      Avg.  Viol. :    0.04837
      RMS   Viol. :    0.60827
  Std. Dev. Viol. :    0.60634

JPEG image for inter-residue distance constraints per residue plot

S(phi)|S(psi) V/S Residue number

Text output from PDBStat of phi psi order


#     CHAIN                                                              .GT.  SUM.GT.
#  RES  ID DIH  S(phi)  S(psi)  S(chi1) S(chi2) S(chi3) S(chi4) S(chi5)  0.90     1.6 
#  ----------------------------------------------------------------------------------- 
   VAL  A   1           0.181   0.533                                                
   ASN  A   2   0.795   0.328   0.474   0.676                                        
   PHE  A   3   0.390   0.217   0.582   0.770                                        
   LYS  A   4   0.336   0.542   0.415   0.791   0.778   0.920                        
   ASP  A   5   0.558   0.619   0.476   0.911                                        
   LYS  A   6   0.701   0.105   0.483   0.918   0.998   0.998                        
   SER  A   7   0.303   0.640   0.376                                                
   MET  A   8   0.651   0.769   0.491   0.063   0.287                                
   PRO  A   9   0.984   0.502   0.912   0.855                                        
   THR  A  10   0.674   0.279   0.831                                                
   ALA  A  11   0.975   0.981                                              11       11 
   ILE  A  12   0.993   0.992   0.998   0.556                              12       12 
   GLU  A  13   0.989   0.991   0.595   0.704   0.900                      13       13 
   LYS  A  14   0.996   0.999   0.639   0.337   0.998   0.997              14       14 
   ALA  A  15   0.998   0.999                                              15       15 
   LEU  A  16   0.997   0.996   0.781   0.619                              16       16 
   ASP  A  17   0.998   1.000   0.794   0.864                              17       17 
   PHE  A  18   0.990   0.995   0.982   0.290                              18       18 
   ILE  A  19   0.986   0.991   0.999   0.912                              19       19 
   GLY  A  20   0.960   0.801                                                       20 
   GLY  A  21   0.255   0.338                                                        
   MET  A  22   0.483   0.503   0.427   0.370   0.060                                
   ASN  A  23   0.150   0.427   0.676   0.876                                        
   THR  A  24   0.714   0.149   0.397                                                
   SER  A  25   0.288   0.513   0.214                                                
   ALA  A  26   0.696   0.755                                                        
   SER  A  27   0.854   0.839   0.287                                               27 
   VAL  A  28   0.822   0.320   0.679                                                
   PRO  A  29   0.948   0.601   0.857   0.819                                        
   HIS  A  30   0.476   0.546   0.760   0.273                                        
   SER  A  31   0.959   0.967   0.760                                      31       31 
   MET  A  32   0.938   0.960   0.465   0.329   0.180                      32       32 
   ASP  A  33   0.982   0.957   0.507   0.899                              33       33 
   GLU  A  34   0.985   0.993   0.788   0.995   0.942                      34       34 
   SER  A  35   0.995   0.990   0.752                                      35       35 
   THR  A  36   0.999   0.995   0.999                                      36       36 
   ALA  A  37   0.999   0.997                                              37       37 
   LYS  A  38   0.999   0.999   0.763   0.998   0.719   0.998              38       38 
   GLY  A  39   1.000   0.998                                              39       39 
   ILE  A  40   0.999   0.998   1.000   1.000                              40       40 
   LEU  A  41   0.999   0.998   0.754   0.503                              41       41 
   LYS  A  42   0.995   0.997   0.702   0.996   0.429   0.654              42       42 
   TYR  A  43   0.999   0.997   0.998   0.998                              43       43 
   LEU  A  44   0.999   0.999   0.999   0.999                              44       44 
   HIS  A  45   0.998   0.997   0.802   0.530                              45       45 
   ASP  A  46   0.999   0.998   1.000   1.000                              46       46 
   LEU  A  47   0.998   0.993   0.999   0.999                              47       47 
   GLY  A  48   0.992   0.986                                              48       48 
   VAL  A  49   0.995   0.995   0.999                                      49       49 
   PRO  A  50   0.998   0.926   1.000   0.999                              50       50 
   VAL  A  51   0.982   0.995   1.000                                      51       51 
   SER  A  52   0.986   0.993   0.999                                      52       52 
   PRO  A  53   0.993   0.995   0.907   0.820                              53       53 
   GLU  A  54   0.998   0.999   0.640   0.926   0.980                      54       54 
   VAL  A  55   0.998   0.992   0.746                                      55       55 
   VAL  A  56   0.999   0.999   1.000                                      56       56 
   VAL  A  57   0.999   0.997   1.000                                      57       57 
   ALA  A  58   0.999   0.998                                              58       58 
   ARG  A  59   0.999   0.998   0.778   0.636   0.621   0.668   1.000      59       59 
   GLY  A  60   0.998   0.997                                              60       60 
   GLU  A  61   0.999   0.998   1.000   0.675   0.940                      61       61 
   GLN  A  62   0.998   0.991   0.717   0.998   0.851                      62       62 
   GLU  A  63   0.988   0.987   0.647   0.410   0.834                      63       63 
   GLY  A  64   0.983   0.782                                                        
   TRP  A  65   0.720   0.602   0.997   0.986                                        
   ASN  A  66   0.609   0.988   0.687   0.911                                        
   PRO  A  67   0.992   0.995   0.975   0.965                              67       67 
   GLU  A  68   0.994   0.992   0.998   0.913   0.970                      68       68 
   PHE  A  69   0.998   0.997   0.944   0.939                              69       69 
   THR  A  70   0.999   0.998   1.000                                      70       70 
   LYS  A  71   0.999   0.999   1.000   0.999   0.932   1.000              71       71 
   LYS  A  72   0.999   0.999   1.000   0.997   0.864   0.625              72       72 
   VAL  A  73   1.000   1.000   1.000                                      73       73 
   ALA  A  74   0.999   0.999                                              74       74 
   GLY  A  75   1.000   0.999                                              75       75 
   TRP  A  76   1.000   0.999   0.999   0.999                              76       76 
   ALA  A  77   1.000   0.999                                              77       77 
   GLU  A  78   0.998   0.999   1.000   1.000   1.000                      78       78 
   LYS  A  79   0.999   0.998   1.000   0.928   1.000   1.000              79       79 
   VAL  A  80   0.999   0.998   1.000                                      80       80 
   ALA  A  81   0.997   0.998                                              81       81 
   SER  A  82   0.998   0.999   1.000                                      82       82 
   GLY  A  83   0.989   0.988                                              83       83 
   ASN  A  84   0.992   0.741   0.999   0.948                                        
   ARG  A  85   0.645   0.929   0.500   0.998   0.874   0.813   1.000                
   ILE  A  86   0.877   0.785   0.920   0.999                                        
   LEU  A  87   0.891   0.853   0.636   0.670                                       87 
   ILE  A  88   0.799   0.325   0.623   0.843                                        
   LYS  A  89   0.366   0.830   0.918   0.696   0.823   0.847                        
   ASN  A  90   0.860   0.707   0.505   0.347                                        
   PRO  A  91   0.978   0.751   0.905   0.844                                        
   GLU  A  92   0.484   0.422   0.482   0.700   0.929                                
   TYR  A  93   0.362   0.677   0.997   0.589                                        
   PHE  A  94   0.672   0.771   0.514   0.865                                        
   SER  A  95   0.981   0.984   0.637                                      95       95 
   THR  A  96   0.995   0.996   0.843                                      96       96 
   TYR  A  97   0.998   0.998   0.998   0.999                              97       97 
   MET  A  98   0.998   0.995   0.999   0.993   0.530                      98       98 
   GLN  A  99   0.998   0.990   0.555   0.998   0.954                      99       99 
   GLU  A 100   0.999   0.998   1.000   0.750   0.952                     100      100 
   GLN  A 101   0.999   0.993   0.801   0.747   0.848                     101      101 
   LEU  A 102   0.998   0.999   0.999   0.999                             102      102 
   LYS  A 103   0.999   0.998   1.000   1.000   1.000   1.000             103      103 
   GLU  A 104   1.000   0.999   1.000   1.000   1.000                     104      104 
   LEU  A 105   0.998   0.995   0.733   0.526                             105      105 
   VAL  A 106   0.996   0.998   0.999                                     106      106 
   LEU  A 107   0.996   0.988   0.857   0.780                             107      107 
   GLU  A 108   0.996   0.980   0.902   0.836   0.961                     108      108 
   HIS  A 109   0.434           0.565   0.433

JPEG image of S(phi)~Residue_number Plot

JPEG image of S(psi)~Residue_number Plot

Table of Backbone and Heavy Atom RMSD

Text report of backbone and heavy atom RMSD for ordered regions

 > 
 > Kabsch RMSD data for family `STR65_R3Cons_em_bcr3.pdb' 
 > 
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  1 is: 0.940
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  2 is: 0.964
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  3 is: 0.705
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  4 is: 0.822
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  5 is: 0.793
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  6 is: 0.827
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  7 is: 0.848
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  8 is: 0.647
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  9 is: 0.941
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 10 is: 0.925
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 11 is: 0.771
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 12 is: 0.807
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 13 is: 0.597 (*)
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 14 is: 0.661
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 15 is: 0.888
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 16 is: 0.683
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 17 is: 0.830
 > Kabsch RMSD of backbone atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 18 is: 0.740
 >
 > Kabsch RMSD statistics for 18 structures: 
 > Mean RMSD using as refer. str. `average' for res.[11..19],[31..63],[67..83],[95..108], is: 0.799 
 > Range of RMSD values to reference struct. is 0.597 to 0.964 


 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  1 is: 1.198
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  2 is: 1.263
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  3 is: 0.914
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  4 is: 1.077
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  5 is: 1.071
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  6 is: 1.044
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  7 is: 1.108
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  8 is: 0.917
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model  9 is: 1.211
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 10 is: 1.171
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 11 is: 0.967
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 12 is: 1.093
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 13 is: 0.910 (*)
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 14 is: 0.921
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 15 is: 1.160
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 16 is: 0.963
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 17 is: 0.985
 > Kabsch RMSD of heavy atoms in res. A[11..19],A[31..63],A[67..83],A[95..108],for model 18 is: 1.056
 >
 > Kabsch RMSD statistics for 18 structures: 
 > Mean RMSD using as refer. str. `average' for res.[11..19],[31..63],[67..83],[95..108], is: 1.057 
 > Range of RMSD values to reference struct. is 0.910 to 1.263

Text report of backbone RMSD for entire protein

 > Kabsch RMSD of backb atoms in res. *[1..109],for model  1 is: 3.590
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  2 is: 3.148
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  3 is: 4.729
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  4 is: 3.851
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  5 is: 2.498
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  6 is: 3.082
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  7 is: 2.922
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  8 is: 3.939
 > Kabsch RMSD of backb atoms in res. *[1..109],for model  9 is: 3.950
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 10 is: 3.993
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 11 is: 3.706
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 12 is: 3.551
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 13 is: 3.610
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 14 is: 4.183
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 15 is: 2.547
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 16 is: 2.003 (*)
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 17 is: 4.341
 > Kabsch RMSD of backb atoms in res. *[1..109],for model 18 is: 2.961
 >
 > Kabsch RMSD statistics for 18 structures: 
 > Mean RMSD using as refer. str. `average' for res.[1..109], is: 3.478 
 > Range of RMSD values to reference struct. is 2.003 to 4.729

Text report of heavy atom RMSD for entire protein

 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  1 is: 4.036
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  2 is: 3.717
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  3 is: 5.137
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  4 is: 4.132
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  5 is: 2.965
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  6 is: 3.546
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  7 is: 3.386
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  8 is: 4.434
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model  9 is: 4.336
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 10 is: 4.356
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 11 is: 4.260
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 12 is: 3.939
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 13 is: 3.912
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 14 is: 4.579
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 15 is: 3.128
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 16 is: 2.514 (*)
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 17 is: 4.812
 > Kabsch RMSD of heavy atoms in res. *[1..109],for model 18 is: 3.432
 >
 > Kabsch RMSD statistics for 18 structures: 
 > Mean RMSD using as refer. str. `average' for res.[1..109], is: 3.923 
 > Range of RMSD values to reference struct. is 2.514 to 5.137

Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues

RMSD Values
	all residues	ordered residues	selected residues
All backbone atoms	3.5	0.8	0.8
All heavy atoms	3.9	1.1	1.1

Contact Map (constraints list and 3D Coordinates)

JPEG image of Contact Map for Constraints

STR65_R3Cons_em_bcr3.upl.jpg

JPEG image of Contact Map for Coordinates

STR65_R3Cons_em_bcr3.pdb.jpg

Output from PROCHECK

Ramachandran Plot for all models

Text summary of Ramachandran Plot


 +----------<<<  P  R  O  C  H  E  C  K     S  U  M  M  A  R  Y  >>>----------+
 |                                                                            |
 | STR65_R3Cons_em_bcr3_018.rin   0.0                           1314 residues |
 |                                                                            |
 | Ramachandran plot:   96.7% core    3.3% allow    0.0% gener    0.0% disall |
 |                                                                            |
+| All Ramachandrans:   16 labelled residues (out of1314)                     |
+| Chi1-chi2 plots:      4 labelled residues (out of 756)                     |

JPEG image for all model Ramachandran Plot

Residue Properties for all models

JPEG for all model Residue Properties - page $num_n

Model Secondary Structures from Procheck

JPEG for Model Secondary Structures - page $num_n

Ramachandran Plots for each residue

JPEG for residue Ramachandran Plots - page $num_n

Ramachandran analysis for each residue from Molprobity

Chi1-Chi2 Plots for each residue

JPEG for residue Chi1-Chi2 Plots - page $num_n

Procheck G-factors for phi-psi for each residue

JPEG image for residue phi-psi G-factors

Table of Procheck G-factors for phi-psi for ordered residues

#phipsi_gfactor
#Residue\Model	average
11	0.07
12	0.47
13	0.67
14	0.63
15	0.86
16	0.81
17	1.13
18	0.57
19	0.07
31	-2.01
32	-1.07
33	0.52
34	-1.15
35	0.33
36	1.03
37	0.82
38	1.15
39	1.15
40	0.91
41	0.76
42	1.03
43	1.19
44	1.09
45	1.25
46	1.06
47	0.52
48	-1.15
49	-2.48
50	-0.74
51	-0.24
52	-0.09
53	0.26
54	0.91
55	0.68
56	0.90
57	0.87
58	0.91
59	0.93
60	1.12
61	0.91
62	-0.21
63	-0.01
67	0.12
68	0.34
69	0.94
70	1.03
71	0.86
72	0.99
73	1.05
74	0.97
75	1.10
76	1.02
77	0.88
78	0.72
79	1.13
80	0.93
81	0.71
82	0.45
83	-0.17
95	-0.04
96	0.56
97	1.05
98	0.93
99	0.90
100	0.85
101	0.61
102	0.99
103	0.81
104	0.84
105	0.95
106	0.48
107	0.66
108	0.33
#Reported_Model_Average	0.540
#Overall_Average_Reported	0.540

Procheck G-factors for all dihedral angles for each residue

JPEG image for residue all dihedral G-factors

Table of Procheck G-factors for all dihedrals for ordered residues

#alldih_gfactor
#Residue\Model	average
11	0.07
12	0.54
13	0.73
14	0.26
15	0.86
16	0.71
17	0.96
18	0.01
19	0.45
31	-0.72
32	-1.27
33	0.47
34	-0.21
35	0.30
36	0.80
37	0.82
38	1.10
39	1.15
40	0.91
41	0.59
42	0.96
43	0.90
44	0.91
45	0.57
46	1.09
47	0.68
48	-1.15
49	-1.02
50	-0.74
51	0.24
52	0.15
53	0.26
54	0.88
55	0.65
56	0.80
57	0.85
58	0.91
59	0.39
60	1.12
61	0.99
62	0.22
63	0.09
67	0.12
68	0.47
69	0.33
70	0.95
71	0.84
72	1.09
73	0.88
74	0.97
75	1.10
76	0.00
77	0.88
78	0.75
79	1.18
80	0.78
81	0.71
82	0.62
83	-0.17
95	0.15
96	0.18
97	0.89
98	0.95
99	0.89
100	0.98
101	0.53
102	0.92
103	0.82
104	1.04
105	0.71
106	0.53
107	0.67
108	0.70
#Reported_Model_Average	0.544
#Overall_Average_Reported	0.544

Output from Verify3D

Verify3D Score over a window of $winsize_s residues

JPEG image for Verify3D Score

Table of Verify3D scores for ordered residues across all models

#verify3d
#Residue\Model	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18
11	0.76	0.44	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
12	-0.06	-0.59	0.55	-0.06	1.11	1.11	-0.06	-0.06	1.11	-0.59	1.11	1.11	1.11	1.11	1.11	1.11	0.55	0.55
13	0.62	0.62	0.62	-0.43	0.62	0.62	0.62	0.62	0.62	0.62	0.60	-0.43	0.62	0.62	0.62	-0.43	0.60	0.62
14	-0.94	0.56	0.66	0.66	0.66	0.66	-0.50	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	-0.94	0.66
15	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
16	-0.30	0.16	1.30	1.30	-0.30	1.30	0.16	1.30	1.30	1.30	1.30	0.71	1.30	1.30	1.30	1.30	1.30	1.30
17	0.29	0.44	0.29	0.29	0.29	0.29	0.44	0.29	0.29	-0.28	0.29	0.29	0.29	0.29	0.29	0.29	-0.28	0.29
18	0.87	1.28	0.87	1.28	0.87	1.28	1.28	0.87	1.28	0.87	1.28	1.28	1.28	1.28	0.87	1.28	1.28	1.28
19	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
31	0.17	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34
32	-0.83	-0.83	-0.83	-0.90	0.23	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	1.00	1.00	1.00	-0.83
33	0.34	0.34	-1.97	0.34	0.34	0.34	-1.97	0.34	0.34	-2.63	-0.83	0.34	0.34	0.34	0.34	0.34	-2.63	0.34
34	-0.46	0.28	0.28	-0.46	0.28	0.28	-0.46	-0.46	-1.13	0.28	0.28	-1.13	-0.46	-0.46	0.28	0.28	0.28	0.28
35	0.47	0.16	-0.38	0.47	0.47	-0.38	-0.38	0.47	0.47	0.47	0.16	-0.38	0.47	0.47	0.47	-0.38	0.47	-0.38
36	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39
37	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
38	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	0.56	-1.37	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94
39	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63
40	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
41	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30
42	0.56	0.56	0.66	0.56	0.56	0.66	0.56	0.56	0.56	0.66	0.56	0.66	0.66	0.56	0.56	0.66	0.56	0.66
43	0.86	0.27	0.86	0.86	0.86	0.86	0.50	0.86	0.50	0.86	0.27	0.86	0.86	0.86	0.86	0.86	0.86	0.86
44	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30
45	0.17	0.61	0.61	0.61	0.17	0.61	0.82	0.17	0.17	0.82	0.61	0.17	0.17	0.61	0.61	0.17	0.61	0.82
46	0.29	0.29	0.44	0.44	0.44	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.44	0.29	0.29	0.29	0.29
47	0.71	0.71	-0.30	0.71	0.71	0.71	0.71	0.71	0.71	0.71	0.71	1.30	0.71	-0.30	0.71	-0.30	0.71	0.71
48	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
49	-0.74	-0.09	-0.09	-0.09	0.66	-0.09	1.00	-0.74	-0.09	-0.09	1.00	-0.74	-0.09	0.66	-0.09	1.00	-0.09	-0.09
50	0.64	0.44	0.44	0.44	0.64	0.44	0.64	0.44	0.44	0.44	0.44	0.44	0.64	0.44	0.44	0.44	0.44	0.44
51	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
52	0.17	0.17	0.59	0.59	0.17	0.59	0.59	0.34	0.34	0.34	0.59	0.34	0.34	0.59	0.59	0.59	0.34	0.59
53	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41
54	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.62	0.60	0.62	0.60	0.62	0.62	0.62	0.62	0.60	0.60
55	0.30	-0.62	0.30	0.30	0.30	0.30	-0.62	0.30	0.74	0.30	0.30	-0.62	0.74	0.30	0.30	0.74	0.30	0.30
56	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
57	-0.62	-0.62	-0.62	-0.62	-0.62	-0.62	-0.62	0.30	-0.62	-0.62	-0.62	-0.62	-0.62	0.30	-0.62	-0.62	-0.62	-0.62
58	0.44	0.44	0.44	0.44	0.44	-0.02	0.44	0.44	0.76	0.44	0.44	0.44	0.76	0.44	0.44	0.76	0.44	0.44
59	1.10	-0.11	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
60	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63
61	0.60	0.60	0.60	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.60	0.60	0.62	0.60	0.62	0.60	0.60	0.62
62	0.62	0.62	0.29	0.62	0.62	0.62	0.62	0.29	0.16	0.29	0.62	0.62	0.62	0.29	0.62	0.62	0.29	0.62
63	0.62	0.09	0.62	0.09	0.62	0.62	0.62	0.62	0.62	0.09	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
67	0.05	0.05	0.05	0.05	0.05	0.05	0.05	0.05	-0.25	0.05	0.05	0.05	0.05	0.05	0.05	0.05	0.05	0.05
68	0.62	0.62	0.62	0.62	-0.43	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
69	1.28	0.87	0.87	0.87	0.87	0.87	0.87	1.28	1.28	1.28	0.87	0.87	0.87	0.87	0.87	1.28	0.87	0.87
70	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39
71	0.07	0.07	0.66	0.07	0.07	0.66	0.66	0.07	0.66	0.07	0.66	0.07	0.07	0.07	0.07	0.07	0.07	0.07
72	0.66	0.56	0.56	0.66	0.66	0.66	0.66	0.56	0.66	0.66	0.66	0.56	0.66	0.66	0.66	0.66	0.56	0.66
73	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
74	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
75	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63
76	1.11	1.11	1.11	1.01	1.01	1.01	1.01	1.11	1.01	1.11	1.01	1.01	1.01	1.11	1.01	1.11	1.11	1.11
77	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
78	0.60	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
79	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66
80	0.74	0.74	0.74	0.41	0.41	0.41	0.41	0.41	0.74	0.41	0.74	0.74	0.41	0.41	0.41	0.41	0.74	0.41
81	-0.02	0.76	-0.02	0.76	0.76	0.76	-0.02	-0.02	-0.02	-0.02	0.76	-0.02	0.76	-0.02	0.76	0.76	0.44	0.44
82	-0.38	0.16	-0.38	0.16	0.16	-0.38	-0.38	-0.38	-0.38	0.16	0.47	-0.38	0.16	-0.38	0.16	0.16	0.16	0.16
83	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
95	0.34	0.34	0.34	0.17	0.34	0.34	0.17	0.34	0.34	0.17	0.34	0.34	0.17	0.34	0.34	0.34	0.34	0.34
96	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.13	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20
97	-1.70	-1.70	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-1.70	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55
98	0.87	1.02	1.02	1.26	1.02	1.02	1.26	0.87	1.26	1.02	1.26	1.26	1.26	1.26	1.02	1.02	1.26	1.26
99	0.62	0.16	-0.32	-0.32	0.62	-0.32	0.62	-0.32	-0.32	-0.32	0.16	-0.32	0.62	0.62	-0.32	0.62	0.62	-0.32
100	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
101	0.16	-0.32	0.62	-0.32	0.62	-0.32	-0.32	0.62	0.62	0.62	-0.32	0.62	-0.32	0.62	-0.32	-0.32	0.16	0.62
102	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30
103	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66
104	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
105	1.30	0.71	0.71	-0.46	0.71	0.16	0.16	0.71	0.71	0.71	0.16	0.71	0.16	-0.46	0.71	0.16	0.71	0.16
106	0.41	0.30	0.30	0.74	0.41	0.30	0.74	0.30	0.41	0.30	0.74	0.30	0.74	0.74	0.30	0.30	0.30	0.41
107	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.30	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46
108	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.62	0.62	0.62	0.60	0.62	0.62	0.60	0.62	0.60	0.62	0.60
#Reported_Model_Average	0.434	0.423	0.461	0.469	0.529	0.502	0.432	0.482	0.510	0.444	0.542	0.449	0.533	0.524	0.545	0.543	0.487	0.517
#Overall_Average_Reported	0.490

Output from ProsaII

ProsaII Score over a window of $winsize_s residues

JPEG image for ProsaII Score

Table of Verify3D scores for ordered residues across all models

#verify3d
#Residue\Model	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18
11	0.76	0.44	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
12	-0.06	-0.59	0.55	-0.06	1.11	1.11	-0.06	-0.06	1.11	-0.59	1.11	1.11	1.11	1.11	1.11	1.11	0.55	0.55
13	0.62	0.62	0.62	-0.43	0.62	0.62	0.62	0.62	0.62	0.62	0.60	-0.43	0.62	0.62	0.62	-0.43	0.60	0.62
14	-0.94	0.56	0.66	0.66	0.66	0.66	-0.50	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	-0.94	0.66
15	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
16	-0.30	0.16	1.30	1.30	-0.30	1.30	0.16	1.30	1.30	1.30	1.30	0.71	1.30	1.30	1.30	1.30	1.30	1.30
17	0.29	0.44	0.29	0.29	0.29	0.29	0.44	0.29	0.29	-0.28	0.29	0.29	0.29	0.29	0.29	0.29	-0.28	0.29
18	0.87	1.28	0.87	1.28	0.87	1.28	1.28	0.87	1.28	0.87	1.28	1.28	1.28	1.28	0.87	1.28	1.28	1.28
19	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
31	0.17	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34	0.34
32	-0.83	-0.83	-0.83	-0.90	0.23	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	1.00	1.00	1.00	-0.83
33	0.34	0.34	-1.97	0.34	0.34	0.34	-1.97	0.34	0.34	-2.63	-0.83	0.34	0.34	0.34	0.34	0.34	-2.63	0.34
34	-0.46	0.28	0.28	-0.46	0.28	0.28	-0.46	-0.46	-1.13	0.28	0.28	-1.13	-0.46	-0.46	0.28	0.28	0.28	0.28
35	0.47	0.16	-0.38	0.47	0.47	-0.38	-0.38	0.47	0.47	0.47	0.16	-0.38	0.47	0.47	0.47	-0.38	0.47	-0.38
36	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39
37	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
38	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94	0.56	-1.37	-0.94	-0.94	-0.94	-0.94	-0.94	-0.94
39	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63
40	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
41	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30
42	0.56	0.56	0.66	0.56	0.56	0.66	0.56	0.56	0.56	0.66	0.56	0.66	0.66	0.56	0.56	0.66	0.56	0.66
43	0.86	0.27	0.86	0.86	0.86	0.86	0.50	0.86	0.50	0.86	0.27	0.86	0.86	0.86	0.86	0.86	0.86	0.86
44	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30
45	0.17	0.61	0.61	0.61	0.17	0.61	0.82	0.17	0.17	0.82	0.61	0.17	0.17	0.61	0.61	0.17	0.61	0.82
46	0.29	0.29	0.44	0.44	0.44	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.44	0.29	0.29	0.29	0.29
47	0.71	0.71	-0.30	0.71	0.71	0.71	0.71	0.71	0.71	0.71	0.71	1.30	0.71	-0.30	0.71	-0.30	0.71	0.71
48	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
49	-0.74	-0.09	-0.09	-0.09	0.66	-0.09	1.00	-0.74	-0.09	-0.09	1.00	-0.74	-0.09	0.66	-0.09	1.00	-0.09	-0.09
50	0.64	0.44	0.44	0.44	0.64	0.44	0.64	0.44	0.44	0.44	0.44	0.44	0.64	0.44	0.44	0.44	0.44	0.44
51	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
52	0.17	0.17	0.59	0.59	0.17	0.59	0.59	0.34	0.34	0.34	0.59	0.34	0.34	0.59	0.59	0.59	0.34	0.59
53	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41	-0.41
54	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.62	0.60	0.62	0.60	0.62	0.62	0.62	0.62	0.60	0.60
55	0.30	-0.62	0.30	0.30	0.30	0.30	-0.62	0.30	0.74	0.30	0.30	-0.62	0.74	0.30	0.30	0.74	0.30	0.30
56	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
57	-0.62	-0.62	-0.62	-0.62	-0.62	-0.62	-0.62	0.30	-0.62	-0.62	-0.62	-0.62	-0.62	0.30	-0.62	-0.62	-0.62	-0.62
58	0.44	0.44	0.44	0.44	0.44	-0.02	0.44	0.44	0.76	0.44	0.44	0.44	0.76	0.44	0.44	0.76	0.44	0.44
59	1.10	-0.11	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
60	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63
61	0.60	0.60	0.60	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.60	0.60	0.62	0.60	0.62	0.60	0.60	0.62
62	0.62	0.62	0.29	0.62	0.62	0.62	0.62	0.29	0.16	0.29	0.62	0.62	0.62	0.29	0.62	0.62	0.29	0.62
63	0.62	0.09	0.62	0.09	0.62	0.62	0.62	0.62	0.62	0.09	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
67	0.05	0.05	0.05	0.05	0.05	0.05	0.05	0.05	-0.25	0.05	0.05	0.05	0.05	0.05	0.05	0.05	0.05	0.05
68	0.62	0.62	0.62	0.62	-0.43	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
69	1.28	0.87	0.87	0.87	0.87	0.87	0.87	1.28	1.28	1.28	0.87	0.87	0.87	0.87	0.87	1.28	0.87	0.87
70	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39
71	0.07	0.07	0.66	0.07	0.07	0.66	0.66	0.07	0.66	0.07	0.66	0.07	0.07	0.07	0.07	0.07	0.07	0.07
72	0.66	0.56	0.56	0.66	0.66	0.66	0.66	0.56	0.66	0.66	0.66	0.56	0.66	0.66	0.66	0.66	0.56	0.66
73	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
74	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
75	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63	0.63
76	1.11	1.11	1.11	1.01	1.01	1.01	1.01	1.11	1.01	1.11	1.01	1.01	1.01	1.11	1.01	1.11	1.11	1.11
77	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76	0.76
78	0.60	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
79	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66
80	0.74	0.74	0.74	0.41	0.41	0.41	0.41	0.41	0.74	0.41	0.74	0.74	0.41	0.41	0.41	0.41	0.74	0.41
81	-0.02	0.76	-0.02	0.76	0.76	0.76	-0.02	-0.02	-0.02	-0.02	0.76	-0.02	0.76	-0.02	0.76	0.76	0.44	0.44
82	-0.38	0.16	-0.38	0.16	0.16	-0.38	-0.38	-0.38	-0.38	0.16	0.47	-0.38	0.16	-0.38	0.16	0.16	0.16	0.16
83	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
95	0.34	0.34	0.34	0.17	0.34	0.34	0.17	0.34	0.34	0.17	0.34	0.34	0.17	0.34	0.34	0.34	0.34	0.34
96	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20	-0.13	-0.20	-0.20	-0.20	-0.20	-0.20	-0.20
97	-1.70	-1.70	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-1.70	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55	-0.55
98	0.87	1.02	1.02	1.26	1.02	1.02	1.26	0.87	1.26	1.02	1.26	1.26	1.26	1.26	1.02	1.02	1.26	1.26
99	0.62	0.16	-0.32	-0.32	0.62	-0.32	0.62	-0.32	-0.32	-0.32	0.16	-0.32	0.62	0.62	-0.32	0.62	0.62	-0.32
100	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
101	0.16	-0.32	0.62	-0.32	0.62	-0.32	-0.32	0.62	0.62	0.62	-0.32	0.62	-0.32	0.62	-0.32	-0.32	0.16	0.62
102	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30	1.30
103	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.66
104	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62	0.62
105	1.30	0.71	0.71	-0.46	0.71	0.16	0.16	0.71	0.71	0.71	0.16	0.71	0.16	-0.46	0.71	0.16	0.71	0.16
106	0.41	0.30	0.30	0.74	0.41	0.30	0.74	0.30	0.41	0.30	0.74	0.30	0.74	0.74	0.30	0.30	0.30	0.41
107	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.30	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46
108	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.62	0.62	0.62	0.60	0.62	0.62	0.60	0.62	0.60	0.62	0.60
#Reported_Model_Average	0.434	0.423	0.461	0.469	0.529	0.502	0.432	0.482	0.510	0.444	0.542	0.449	0.533	0.524	0.545	0.543	0.487	0.517
#Overall_Average_Reported	0.490

Output from MolProbity

VdW violations from MAGE

JPEG image for MAGE VdW violation

Table of MAGE VdW violations for ordered residues across all models

#mage_clash
#Residue\Model	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18
11.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0
12.000	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
13.000	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0
14.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
15.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
16.000	0	0	1	2	0	1	0	2	2	1	0	2	3	0	0	0	0	0
17.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
18.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
19.000	0	0	0	0	0	0	0	0	1	0	0	0	2	0	0	0	0	0
31.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
32.000	1	0	4	0	0	0	0	4	0	0	0	0	0	0	0	0	2	0
33.000	0	0	0	0	0	0	1	1	0	0	0	1	2	0	0	0	0	1
34.000	2	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0
35.000	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
36.000	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
37.000	0	0	0	0	0	0	0	0	1	0	0	0	2	0	0	0	0	0
38.000	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
39.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
40.000	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1
41.000	0	0	0	0	0	3	0	0	0	0	1	0	0	0	0	1	0	0
42.000	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0
43.000	0	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	1
44.000	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0
45.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
46.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
47.000	0	1	0	0	1	1	0	0	1	0	1	0	1	0	0	0	0	1
48.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
49.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
50.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
51.000	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0
52.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
53.000	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
54.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
55.000	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0
56.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
57.000	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0
58.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
59.000	0	0	0	1	0	1	0	1	3	1	0	0	1	0	0	0	0	0
60.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1
61.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
62.000	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
63.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
67.000	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
68.000	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0
69.000	1	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0
70.000	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1
71.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
72.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
73.000	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0
74.000	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
75.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
76.000	0	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	1	0
77.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
78.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
79.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
80.000	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0
81.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
82.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
83.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
95.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
96.000	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0
97.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
98.000	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0
99.000	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0
100.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
101.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
102.000	0	0	0	0	0	1	0	0	1	0	1	0	0	0	1	0	0	1
103.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
104.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
105.000	0	0	0	0	0	0	0	0	0	2	0	0	0	0	2	1	2	0
106.000	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0
107.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
108.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1
#Reported_Model_Average	0.068	0.068	0.082	0.096	0.055	0.137	0.014	0.151	0.247	0.082	0.096	0.096	0.178	0.000	0.110	0.055	0.082	0.110
#Overall_Average_Reported	0.096

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  66 ASN 2HB  :A  69 PHE 2HB  :   -0.600:        0

:  1697:A  32 MET  O   :A  36 THR  HB  :   -0.453:        0

:  1697:A   3 PHE  O   :A   4 LYS 2HB  :   -0.445:        0
:  1697:A   3 PHE  O   :A   4 LYS  CB  :   -0.443:        0

:  1697:A  30 HIS  O   :A  34 GLU 2HB  :   -0.416:        0
:  1697:A  34 GLU  OE1 :A  29 PRO  HA  :   -0.415:        0
:  1697:A  28 VAL  O   :A  30 HIS  CD2 :   -0.409:        0

:  1697:A  26 ALA  O   :A  27 SER 2HB  :   -0.408:        0
#sum2 ::4.71 clashscore : 4.71 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189712 potential dots:11860.0 A^2:8 bumps:8 bumps B<40:647.7 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A 109 HIS  ND1 :A 109 HIS  O   :   -0.565:        0

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.556:        0
:  1697:A  28 VAL  HB  :A  29 PRO  CD  :   -0.439:        0

:  1697:A  88 ILE  O   :A  89 LYS 1HB  :   -0.519:        0
:  1697:A  88 ILE 3HG2 :A  89 LYS  H   :   -0.440:        0
:  1697:A  89 LYS  N   :A  88 ILE 3HG2 :   -0.411:        0

:  1697:A   5 ASP 1HB  :A   9 PRO  HA  :   -0.512:        0
:  1697:A   7 SER  N   :A   5 ASP  O   :   -0.408:        0

:  1697:A  93 TYR 2HB  :A  94 PHE  CD2 :   -0.480:        0
:  1697:A  92 GLU  O   :A  93 TYR 1HB  :   -0.444:        0

:  1697:A   3 PHE  O   :A   4 LYS 2HB  :   -0.446:        0

:  1697:A  47 LEU 1HD1 :A  43 TYR  CE2 :   -0.426:        0

:  1697:A  12 ILE  HB  :A   8 MET 1HG  :   -0.426:        0

:  1697:A  96 THR  O   :A  99 GLN 1HB  :   -0.413:        0
#sum2 ::8.25 clashscore : 8.25 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189894 potential dots:11870.0 A^2:14 bumps:14 bumps B<40:554.3 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.555:        0
:  1697:A  28 VAL  H   :A  29 PRO  CD  :   -0.434:        0
:  1697:A  28 VAL  N   :A  29 PRO  CD  :   -0.426:        0

:  1697:A  32 MET  O   :A  32 MET  CE  :   -0.452:        0
:  1697:A  32 MET  C   :A  32 MET  CE  :   -0.434:        0

:  1697:A  23 ASN 1HD2 :A  66 ASN 1HB  :   -0.437:        0

:  1697:A  88 ILE  O   :A  89 LYS 1HB  :   -0.428:        0

:  1697:A  16 LEU 1HD1 :A  55 VAL 2HG1 :   -0.406:        0
#sum2 ::4.71 clashscore : 4.71 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189768 potential dots:11860.0 A^2:8 bumps:8 bumps B<40:635.2 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.519:        0

:  1697:A  86 ILE 1HG1 :A  42 LYS 2HD  :   -0.501:        0

:  1697:A  13 GLU  HA  :A  16 LEU 2HD1 :   -0.416:        0
:  1697:A  16 LEU 2HB  :A  59 ARG 1HG  :   -0.410:        0

:  1697:A  73 VAL  HA  :A  76 TRP  CE3 :   -0.403:        0
#sum2 ::2.95 clashscore : 2.95 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189813 potential dots:11860.0 A^2:5 bumps:5 bumps B<40:626.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A   8 MET  SD  :A   8 MET  O   :   -0.974:        0
:  1697:A   8 MET  SD  :A   8 MET  C   :   -0.435:        0

:  1697:A  86 ILE  O   :A  86 ILE 2HG1 :   -0.657:        0

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.579:        0
:  1697:A  28 VAL  HB  :A  29 PRO  CD  :   -0.513:        0

:  1697:A  90 ASN  CG  :A  90 ASN  O   :   -0.486:        0

:  1697:A  34 GLU  HA  :A  76 TRP  CH2 :   -0.426:        0

:  1697:A  43 TYR  CE2 :A  47 LEU 1HD1 :   -0.410:        0
#sum2 ::4.71 clashscore : 4.71 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189859 potential dots:11870.0 A^2:8 bumps:8 bumps B<40:597 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A   1 VAL 3HG2 :A   3 PHE  H   :   -0.531:        0

:  1697:A  41 LEU 2HB  :A  80 VAL 1HG2 :   -0.485:        0
:  1697:A  41 LEU  HA  :A  41 LEU 2HD1 :   -0.412:        0

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.453:        0

:  1697:A  92 GLU  O   :A  93 TYR 1HB  :   -0.438:        0

:  1697:A  47 LEU 2HD1 :A  44 LEU 3HD2 :   -0.410:        0
:  1697:A 102 LEU 2HB  :A  44 LEU 1HD2 :   -0.403:        0

:  1697:A  59 ARG 2HG  :A  16 LEU 3HD1 :   -0.409:        0
#sum2 ::4.71 clashscore : 4.71 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189598 potential dots:11850.0 A^2:8 bumps:8 bumps B<40:630.2 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  88 ILE  O   :A  89 LYS 1HB  :   -0.540:        0
:  1697:A  88 ILE  O   :A  89 LYS  CB  :   -0.467:        0

:  1697:A  33 ASP 1HB  :A  30 HIS 2HB  :   -0.472:        0

:  1697:A  21 GLY  O   :A  22 MET 1HB  :   -0.436:        0
#sum2 ::2.36 clashscore : 2.36 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189707 potential dots:11860.0 A^2:4 bumps:4 bumps B<40:656.1 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  90 ASN 2HB  :A  91 PRO  CD  :   -0.692:        0
:  1697:A  91 PRO  CD  :A  90 ASN  CB  :   -0.682:        0
:  1697:A  91 PRO 1HD  :A  90 ASN  CB  :   -0.553:        0
:  1697:A  91 PRO 1HD  :A  90 ASN 2HB  :   -0.517:        0

:  1697:A  86 ILE  O   :A  86 ILE 2HG1 :   -0.546:        0

:  1697:A  26 ALA  HA  :A  30 HIS  CD2 :   -0.494:        0
:  1697:A  30 HIS 1HB  :A  33 ASP 1HB  :   -0.425:        0
:  1697:A  28 VAL  O   :A  30 HIS  CD2 :   -0.421:        0

:  1697:A  16 LEU 3HD1 :A  59 ARG 1HB  :   -0.491:        0
:  1697:A  16 LEU 1HD2 :A  55 VAL 2HG1 :   -0.414:        0

:  1697:A  32 MET  O   :A  32 MET  CE  :   -0.477:        0
:  1697:A  32 MET  C   :A  32 MET  CE  :   -0.470:        0

:  1697:A  88 ILE  O   :A  89 LYS 1HB  :   -0.440:        0

:  1697:A  73 VAL  HA  :A  76 TRP  CE3 :   -0.402:        0
#sum2 ::8.25 clashscore : 8.25 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189936 potential dots:11870.0 A^2:14 bumps:14 bumps B<40:592.2 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A   9 PRO  CD  :A   8 MET 2HB  :   -0.634:        0
:  1697:A   8 MET 2HB  :A   9 PRO 2HD  :   -0.506:        0
:  1697:A   8 MET  H   :A   9 PRO 1HD  :   -0.475:        0
:  1697:A   9 PRO  CD  :A   8 MET  CB  :   -0.438:        0
:  1697:A  12 ILE  HB  :A   9 PRO 1HB  :   -0.424:        0

:  1697:A  29 PRO 2HD  :A  28 VAL  HB  :   -0.543:        0
:  1697:A  29 PRO 1HD  :A  28 VAL  H   :   -0.482:        0
:  1697:A  29 PRO  CD  :A  28 VAL  HB  :   -0.433:        0

:  1697:A  62 GLN 1HG  :A  59 ARG  HA  :   -0.510:        0
:  1697:A  59 ARG 2HD  :A  16 LEU 1HB  :   -0.502:        0
:  1697:A  59 ARG 2HD  :A  16 LEU  CB  :   -0.454:        0

:  1697:A  22 MET  O   :A  23 ASN 1HB  :   -0.497:        0

:  1697:A 102 LEU 1HD1 :A  40 ILE 1HG1 :   -0.486:        0

:  1697:A  38 LYS 1HG  :A  86 ILE 2HD1 :   -0.455:        0

:  1697:A  37 ALA  HA  :A  19 ILE 1HG1 :   -0.442:        0

:  1697:A   1 VAL 1HG2 :A  67 PRO  HA  :   -0.439:        0

:  1697:A  90 ASN  H   :A  88 ILE 1HG1 :   -0.433:        0
:  1697:A  35 SER  HA  :A  88 ILE 1HD1 :   -0.419:        0

:  1697:A  74 ALA  O   :A  53 PRO 2HB  :   -0.432:        0

:  1697:A 109 HIS  O   :A 109 HIS  ND1 :   -0.424:        0

:  1697:A  47 LEU 1HD1 :A  43 TYR  CE2 :   -0.414:        0
#sum2 ::12.37 clashscore : 12.37 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189711 potential dots:11860.0 A^2:21 bumps:21 bumps B<40:648.5 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  66 ASN 1HB  :A  65 TRP  O   :   -0.535:        0

:  1697:A  22 MET 2HG  :A  24 THR  H   :   -0.470:        0

:  1697:A  16 LEU 3HD1 :A  59 ARG 1HG  :   -0.454:        0

:  1697:A 105 LEU  HA  :A 105 LEU 2HD1 :   -0.434:        0

:  1697:A   6 LYS  O   :A   7 SER 2HB  :   -0.428:        0

:  1697:A  30 HIS  CD2 :A  26 ALA  HA  :   -0.407:        0

:  1697:A  70 THR  CG2 :A  57 VAL  HA  :   -0.400:        0
#sum2 ::4.12 clashscore : 4.12 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189890 potential dots:11870.0 A^2:7 bumps:7 bumps B<40:668.1 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  90 ASN  H   :A  91 PRO  CD  :   -0.665:        0
:  1697:A  90 ASN 1HB  :A  91 PRO 2HD  :   -0.595:        0
:  1697:A  90 ASN  N   :A  91 PRO  CD  :   -0.447:        0
:  1697:A  90 ASN  H   :A  91 PRO 1HD  :   -0.435:        0

:  1697:A 109 HIS  O2  :A 109 HIS  ND1 :   -0.543:        0

:  1697:A  68 GLU 1HB  :A  27 SER 2HB  :   -0.521:        0

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.485:        0

:  1697:A  24 THR  HB  :A  23 ASN  O   :   -0.483:        0

:  1697:A 102 LEU 2HB  :A  44 LEU 1HD2 :   -0.431:        0

:  1697:A 106 VAL 1HG1 :A  47 LEU 2HB  :   -0.420:        0

:  1697:A  51 VAL 1HG2 :A  41 LEU 2HD1 :   -0.405:        0

:  1697:A   3 PHE 2HB  :A   2 ASN  O   :   -0.402:        0
#sum2 ::7.07 clashscore : 7.07 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189684 potential dots:11860.0 A^2:12 bumps:12 bumps B<40:652.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A   7 SER  O   :A   8 MET 2HB  :   -0.497:        0

:  1697:A  98 MET 1HB  :A  94 PHE  CE1 :   -0.463:        0

:  1697:A  30 HIS 1HB  :A  34 GLU 1HB  :   -0.454:        0
:  1697:A  33 ASP 1HB  :A  30 HIS 2HB  :   -0.425:        0

:  1697:A  16 LEU 2HD1 :A  16 LEU  HA  :   -0.452:        0

:  1697:A  96 THR  O   :A  99 GLN 1HG  :   -0.432:        0

:  1697:A  92 GLU  O   :A  93 TYR 1HB  :   -0.415:        0
#sum2 ::4.12 clashscore : 4.12 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189729 potential dots:11860.0 A^2:7 bumps:7 bumps B<40:599.1 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.612:        0
:  1697:A  28 VAL  H   :A  29 PRO 1HD  :   -0.503:        0
:  1697:A  28 VAL  HB  :A  29 PRO  CD  :   -0.428:        0

:  1697:A   3 PHE  CB  :A   2 ASN  O   :   -0.567:        0
:  1697:A   2 ASN  O   :A   3 PHE 1HB  :   -0.472:        0

:  1697:A  16 LEU 2HB  :A  59 ARG 1HG  :   -0.490:        0
:  1697:A  19 ILE 1HG1 :A  37 ALA 1HB  :   -0.461:        0
:  1697:A  33 ASP  O   :A  37 ALA 3HB  :   -0.429:        0
:  1697:A  13 GLU  HA  :A  16 LEU 2HD1 :   -0.427:        0
:  1697:A  33 ASP  OD1 :A  30 HIS 1HB  :   -0.418:        0
:  1697:A  16 LEU 3HD2 :A  19 ILE 2HD1 :   -0.410:        0

:  1697:A  47 LEU 1HD1 :A  43 TYR  CE2 :   -0.465:        0
#sum2 ::7.07 clashscore : 7.07 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189705 potential dots:11860.0 A^2:12 bumps:12 bumps B<40:588.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.530:        0
:  1697:A  28 VAL  H   :A  29 PRO 1HD  :   -0.508:        0
:  1697:A  28 VAL  HB  :A  29 PRO  CD  :   -0.409:        0

:  1697:A   4 LYS  O   :A   4 LYS 2HG  :   -0.460:        0
#sum2 ::2.36 clashscore : 2.36 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189717 potential dots:11860.0 A^2:4 bumps:4 bumps B<40:696.2 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  88 ILE  O   :A  88 ILE 3HG2 :   -0.694:        0
:  1697:A  88 ILE  O   :A  88 ILE  CG2 :   -0.523:        0

:  1697:A  69 PHE  CB  :A  66 ASN 1HB  :   -0.571:        0
:  1697:A  69 PHE 2HB  :A  66 ASN 1HB  :   -0.472:        0
:  1697:A  66 ASN 2HB  :A  26 ALA  O   :   -0.427:        0

:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.433:        0

:  1697:A  76 TRP  CE3 :A  73 VAL  HA  :   -0.431:        0

:  1697:A  30 HIS  CD2 :A  27 SER  O   :   -0.420:        0

:  1697:A  98 MET  O   :A 102 LEU  HG  :   -0.420:        0

:  1697:A   1 VAL 2H   :A   8 MET 2HG  :   -0.417:        0
:  1697:A   1 VAL 3HG2 :A   2 ASN  N   :   -0.407:        0

:  1697:A 105 LEU  HA  :A 105 LEU 2HD1 :   -0.408:        0
#sum2 ::7.07 clashscore : 7.07 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189616 potential dots:11850.0 A^2:12 bumps:12 bumps B<40:620.7 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A 109 HIS  ND1 :A 109 HIS  O   :   -0.573:        0

:  1697:A  29 PRO 1HD  :A  28 VAL 3HG1 :   -0.545:        0
:  1697:A  28 VAL  HB  :A  27 SER  O   :   -0.519:        0
:  1697:A  29 PRO 1HD  :A  28 VAL  CG1 :   -0.482:        0
:  1697:A  30 HIS  N   :A  28 VAL  O   :   -0.455:        0
:  1697:A  29 PRO  O   :A  30 HIS 1HB  :   -0.439:        0

:  1697:A   1 VAL  O   :A   1 VAL 3HG2 :   -0.516:        0

:  1697:A  41 LEU 2HB  :A  80 VAL 1HG2 :   -0.449:        0

:  1697:A  11 ALA  HA  :A 105 LEU 3HD1 :   -0.447:        0
#sum2 ::5.30 clashscore : 5.30 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189713 potential dots:11860.0 A^2:9 bumps:9 bumps B<40:636.6 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  87 LEU  O   :A  88 ILE 2HG2 :   -0.538:        0

:  1697:A  76 TRP  CE3 :A  73 VAL  HA  :   -0.479:        0

:  1697:A   3 PHE  O   :A   4 LYS 1HB  :   -0.477:        0

:  1697:A  32 MET  C   :A  32 MET  SD  :   -0.448:        0

:  1697:A  28 VAL  HB  :A  29 PRO 1HD  :   -0.437:        0

:  1697:A 105 LEU  HA  :A 105 LEU 2HD1 :   -0.429:        0

:  1697:A   1 VAL  O   :A   1 VAL 2HG1 :   -0.414:        0
#sum2 ::4.12 clashscore : 4.12 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189577 potential dots:11850.0 A^2:7 bumps:7 bumps B<40:664.4 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1697:A  28 VAL  HB  :A  29 PRO  CD  :   -0.612:        0
:  1697:A  28 VAL  HB  :A  29 PRO 2HD  :   -0.583:        0
:  1697:A  29 PRO  CD  :A  28 VAL  CB  :   -0.450:        0

:  1697:A 109 HIS 1HB  :A 108 GLU  O   :   -0.480:        0

:  1697:A  25 SER 2HB  :A  24 THR  O   :   -0.479:        0

:  1697:A 102 LEU 1HD1 :A  40 ILE 1HG1 :   -0.468:        0

:  1697:A  33 ASP 2HB  :A  30 HIS  HA  :   -0.441:        0

:  1697:A  90 ASN  O   :A  90 ASN  CG  :   -0.417:        0

:  1697:A  47 LEU 1HD1 :A  43 TYR  CE2 :   -0.412:        0

:  1697:A  64 GLY  CA  :A  60 GLY  O   :   -0.411:        0

:  1697:A  92 GLU  O   :A  93 TYR 1HB  :   -0.409:        0

:  1697:A  70 THR  OG1 :A  65 TRP 1HB  :   -0.408:        0
#sum2 ::7.07 clashscore : 7.07 clashscore B<40 
#summary::1697 atoms:1697 atoms B<40:189804 potential dots:11860.0 A^2:12 bumps:12 bumps B<40:600.4 score

Output from PDB validation software

Summary from PDB validation

                                                       May. 11, 01:16:35 2013

[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]


The following checks were made on :
-----------------------------------------

CLOSE CONTACTS

==> Distances smaller than 2.2 Angstroms are considered as close contacts
    for heavy atoms, 1.6 Angstroms for hydrogens.

   Chain Atom    Res  Seq   Chain Atom    Res  Seq   Mol_ID            Distance
   -------------------------------------------------------------------------
       A  O      LEU   16 -     A  H      GLY   20        9            Dist = 1.60


DISTANCES AND ANGLES 

We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:

==> Bond and angle checks are performed by first computing the average rms
    error for all bonds and angles relative to standard values for nucleotide
    units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
    Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
    Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
    1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
    Bond and Angle Parameters for X-ray protein structure refinement, Acta
    Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
    dictionary values by more than six times this computed rms error is 
    identified as an outlier.



    *** Covalent Bond Lengths:


The RMS deviation for covalent bonds relative to the standard 
dictionary is   0.010 Angstroms


The following table contains a list of the covalent bonds
greater than 6.0*RMSD.


 Deviation  Residue  Chain  Sequence  Model  AT1  -  AT2    Bond    Dictionary
             Name     ID     Number                 Distance    Value
------------------------------------------------------------------------
   0.061     PRO        A     29        5   CD   -  N      1.534     1.473
   0.058     PRO        A     29        7   CD   -  N      1.531     1.473
   0.070     PRO        A     91        8   CD   -  N      1.543     1.473
   0.062     PRO        A      9       10   CD   -  N      1.535     1.473
   0.061     PRO        A      9       11   CD   -  N      1.534     1.473
   0.067     PRO        A     29       11   CD   -  N      1.540     1.473
   0.061     PRO        A     29       12   CD   -  N      1.534     1.473
   0.099     PRO        A     29       13   CD   -  N      1.572     1.473
   0.081     PRO        A     29       14   CD   -  N      1.554     1.473
   0.079     PRO        A     29       16   CD   -  N      1.552     1.473

    *** Covalent Angle Values:


The RMS deviation for covalent angles relative to the standard 
dictionary is    0.6 degrees.

The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.


 Deviation  Residue  Chain  Sequence  Model  AT1  -  AT2  -  AT3    Bond    Dictionary
             Name     ID     Number                                 Angle      Value
--------------------------------------------------------------------------------
    -5.9    LYS       A       89         2   N    -  CA   -  C      105.3     111.2
    -6.1    ASN       A       90         2   N    -  CA   -  C      105.1     111.2
    -5.3    LYS       A       89         2   CA   -  C    -  N      110.9     116.2
     4.2    ASN       A       90         2   C    -  N    -  CA     125.9     121.7
     4.1    PRO       A       67         3   N    -  CA   -  C      115.9     111.8
    -4.8    VAL       A       28         8   N    -  CA   -  C      106.4     111.2
    -5.0    ASN       A       90         8   N    -  CA   -  C      106.2     111.2
     3.9    THR       A       10         9   N    -  CA   -  C      115.1     111.2
    -4.1    SER       A       27         9   N    -  CA   -  C      107.1     111.2
    -4.7    SER       A       27        15   N    -  CA   -  C      106.5     111.2
     4.9    VAL       A       28        16   CB   -  CA   -  C      114.0     109.1
    -4.6    VAL       A       28        16   N    -  CA   -  C      106.6     111.2
     5.1    PRO       A       29        16   N    -  CA   -  C      116.9     111.8
     3.9    ASN       A       90        16   C    -  N    -  CA     125.6     121.7


TORSION ANGLES
 
The torsion angle distributions have been checked.  The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.


CHIRALITY

The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. W�thrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized.  Any other stereochemical violations are listed below.


E/Z NOMENCLATURE

E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142]. 

Model  Chain  Residue  Residue  Atom Name  Original
               Name    Number              Atom Name
-----  -----  -------  -------  --------   ---------
  1    A       ASN        2      1HD2
  1    A       ASN        2      2HD2
  1    A       ASN       23      1HD2
  1    A       ASN       23      2HD2
  1    A       GLN       62      1HE2
  1    A       GLN       62      2HE2
  1    A       ASN       66      1HD2
  1    A       ASN       66      2HD2
  1    A       ASN       84      1HD2
  1    A       ASN       84      2HD2
  1    A       ASN       90      1HD2
  1    A       ASN       90      2HD2
  1    A       GLN       99      1HE2
  1    A       GLN       99      2HE2
  1    A       GLN      101      1HE2
  1    A       GLN      101      2HE2
  2    A       ASN        2      1HD2
  2    A       ASN        2      2HD2
  2    A       ASN       23      1HD2
  2    A       ASN       23      2HD2
  2    A       GLN       62      1HE2
  2    A       GLN       62      2HE2
  2    A       ASN       66      1HD2
  2    A       ASN       66      2HD2
  2    A       ASN       84      1HD2
  2    A       ASN       84      2HD2
  2    A       ASN       90      1HD2
  2    A       ASN       90      2HD2
  2    A       GLN       99      1HE2
  2    A       GLN       99      2HE2
  2    A       GLN      101      1HE2
  2    A       GLN      101      2HE2
  3    A       ASN        2      1HD2
  3    A       ASN        2      2HD2
  3    A       ASN       23      1HD2
  3    A       ASN       23      2HD2
  3    A       GLN       62      1HE2
  3    A       GLN       62      2HE2
  3    A       ASN       66      1HD2
  3    A       ASN       66      2HD2
  3    A       ASN       84      1HD2
  3    A       ASN       84      2HD2
  3    A       ASN       90      1HD2
  3    A       ASN       90      2HD2
  3    A       GLN       99      1HE2
  3    A       GLN       99      2HE2
  3    A       GLN      101      1HE2
  3    A       GLN      101      2HE2
  4    A       ASN        2      1HD2
  4    A       ASN        2      2HD2
  4    A       ASN       23      1HD2
  4    A       ASN       23      2HD2
  4    A       GLN       62      1HE2
  4    A       GLN       62      2HE2
  4    A       ASN       66      1HD2
  4    A       ASN       66      2HD2
  4    A       ASN       84      1HD2
  4    A       ASN       84      2HD2
  4    A       ASN       90      1HD2
  4    A       ASN       90      2HD2
  4    A       GLN       99      1HE2
  4    A       GLN       99      2HE2
  4    A       GLN      101      1HE2
  4    A       GLN      101      2HE2
  5    A       ASN        2      1HD2
  5    A       ASN        2      2HD2
  5    A       ASN       23      1HD2
  5    A       ASN       23      2HD2
  5    A       GLN       62      1HE2
  5    A       GLN       62      2HE2
  5    A       ASN       66      1HD2
  5    A       ASN       66      2HD2
  5    A       ASN       84      1HD2
  5    A       ASN       84      2HD2
  5    A       ASN       90      1HD2
  5    A       ASN       90      2HD2
  5    A       GLN       99      1HE2
  5    A       GLN       99      2HE2
  5    A       GLN      101      1HE2
  5    A       GLN      101      2HE2
  6    A       ASN        2      1HD2
  6    A       ASN        2      2HD2
  6    A       ASN       23      1HD2
  6    A       ASN       23      2HD2
  6    A       GLN       62      1HE2
  6    A       GLN       62      2HE2
  6    A       ASN       66      1HD2
  6    A       ASN       66      2HD2
  6    A       ASN       84      1HD2
  6    A       ASN       84      2HD2
  6    A       ASN       90      1HD2
  6    A       ASN       90      2HD2
  6    A       GLN       99      1HE2
  6    A       GLN       99      2HE2
  6    A       GLN      101      1HE2
  6    A       GLN      101      2HE2
  7    A       ASN        2      1HD2
  7    A       ASN        2      2HD2
  7    A       ASN       23      1HD2
  7    A       ASN       23      2HD2
  7    A       GLN       62      1HE2
  7    A       GLN       62      2HE2
  7    A       ASN       66      1HD2
  7    A       ASN       66      2HD2
  7    A       ASN       84      1HD2
  7    A       ASN       84      2HD2
  7    A       ASN       90      1HD2
  7    A       ASN       90      2HD2
  7    A       GLN       99      1HE2
  7    A       GLN       99      2HE2
  7    A       GLN      101      1HE2
  7    A       GLN      101      2HE2
  8    A       ASN        2      1HD2
  8    A       ASN        2      2HD2
  8    A       ASN       23      1HD2
  8    A       ASN       23      2HD2
  8    A       GLN       62      1HE2
  8    A       GLN       62      2HE2
  8    A       ASN       66      1HD2
  8    A       ASN       66      2HD2
  8    A       ASN       84      1HD2
  8    A       ASN       84      2HD2
  8    A       ASN       90      1HD2
  8    A       ASN       90      2HD2
  8    A       GLN       99      1HE2
  8    A       GLN       99      2HE2
  8    A       GLN      101      1HE2
  8    A       GLN      101      2HE2
  9    A       ASN        2      1HD2
  9    A       ASN        2      2HD2
  9    A       ASN       23      1HD2
  9    A       ASN       23      2HD2
  9    A       GLN       62      1HE2
  9    A       GLN       62      2HE2
  9    A       ASN       66      1HD2
  9    A       ASN       66      2HD2
  9    A       ASN       84      1HD2
  9    A       ASN       84      2HD2
  9    A       ASN       90      1HD2
  9    A       ASN       90      2HD2
  9    A       GLN       99      1HE2
  9    A       GLN       99      2HE2
  9    A       GLN      101      1HE2
  9    A       GLN      101      2HE2
 10    A       ASN        2      1HD2
 10    A       ASN        2      2HD2
 10    A       ASN       23      1HD2
 10    A       ASN       23      2HD2
 10    A       GLN       62      1HE2
 10    A       GLN       62      2HE2
 10    A       ASN       66      1HD2
 10    A       ASN       66      2HD2
 10    A       ASN       84      1HD2
 10    A       ASN       84      2HD2
 10    A       ASN       90      1HD2
 10    A       ASN       90      2HD2
 10    A       GLN       99      1HE2
 10    A       GLN       99      2HE2
 10    A       GLN      101      1HE2
 10    A       GLN      101      2HE2
 11    A       ASN        2      1HD2
 11    A       ASN        2      2HD2
 11    A       ASN       23      1HD2
 11    A       ASN       23      2HD2
 11    A       GLN       62      1HE2
 11    A       GLN       62      2HE2
 11    A       ASN       66      1HD2
 11    A       ASN       66      2HD2
 11    A       ASN       84      1HD2
 11    A       ASN       84      2HD2
 11    A       ASN       90      1HD2
 11    A       ASN       90      2HD2
 11    A       GLN       99      1HE2
 11    A       GLN       99      2HE2
 11    A       GLN      101      1HE2
 11    A       GLN      101      2HE2
 12    A       ASN        2      1HD2
 12    A       ASN        2      2HD2
 12    A       ASN       23      1HD2
 12    A       ASN       23      2HD2
 12    A       GLN       62      1HE2
 12    A       GLN       62      2HE2
 12    A       ASN       66      1HD2
 12    A       ASN       66      2HD2
 12    A       ASN       84      1HD2
 12    A       ASN       84      2HD2
 12    A       ASN       90      1HD2
 12    A       ASN       90      2HD2
 12    A       GLN       99      1HE2
 12    A       GLN       99      2HE2
 12    A       GLN      101      1HE2
 12    A       GLN      101      2HE2
 13    A       ASN        2      1HD2
 13    A       ASN        2      2HD2
 13    A       ASN       23      1HD2
 13    A       ASN       23      2HD2
 13    A       GLN       62      1HE2
 13    A       GLN       62      2HE2
 13    A       ASN       66      1HD2
 13    A       ASN       66      2HD2
 13    A       ASN       84      1HD2
 13    A       ASN       84      2HD2
 13    A       ASN       90      1HD2
 13    A       ASN       90      2HD2
 13    A       GLN       99      1HE2
 13    A       GLN       99      2HE2
 13    A       GLN      101      1HE2
 13    A       GLN      101      2HE2
 14    A       ASN        2      1HD2
 14    A       ASN        2      2HD2
 14    A       ASN       23      1HD2
 14    A       ASN       23      2HD2
 14    A       GLN       62      1HE2
 14    A       GLN       62      2HE2
 14    A       ASN       66      1HD2
 14    A       ASN       66      2HD2
 14    A       ASN       84      1HD2
 14    A       ASN       84      2HD2
 14    A       ASN       90      1HD2
 14    A       ASN       90      2HD2
 14    A       GLN       99      1HE2
 14    A       GLN       99      2HE2
 14    A       GLN      101      1HE2
 14    A       GLN      101      2HE2
 15    A       ASN        2      1HD2
 15    A       ASN        2      2HD2
 15    A       ASN       23      1HD2
 15    A       ASN       23      2HD2
 15    A       GLN       62      1HE2
 15    A       GLN       62      2HE2
 15    A       ASN       66      1HD2
 15    A       ASN       66      2HD2
 15    A       ASN       84      1HD2
 15    A       ASN       84      2HD2
 15    A       ASN       90      1HD2
 15    A       ASN       90      2HD2
 15    A       GLN       99      1HE2
 15    A       GLN       99      2HE2
 15    A       GLN      101      1HE2
 15    A       GLN      101      2HE2
 16    A       ASN        2      1HD2
 16    A       ASN        2      2HD2
 16    A       ASN       23      1HD2
 16    A       ASN       23      2HD2
 16    A       GLN       62      1HE2
 16    A       GLN       62      2HE2
 16    A       ASN       66      1HD2
 16    A       ASN       66      2HD2
 16    A       ASN       84      1HD2
 16    A       ASN       84      2HD2
 16    A       ASN       90      1HD2
 16    A       ASN       90      2HD2
 16    A       GLN       99      1HE2
 16    A       GLN       99      2HE2
 16    A       GLN      101      1HE2
 16    A       GLN      101      2HE2
 17    A       ASN        2      1HD2
 17    A       ASN        2      2HD2
 17    A       ASN       23      1HD2
 17    A       ASN       23      2HD2
 17    A       GLN       62      1HE2
 17    A       GLN       62      2HE2
 17    A       ASN       66      1HD2
 17    A       ASN       66      2HD2
 17    A       ASN       84      1HD2
 17    A       ASN       84      2HD2
 17    A       ASN       90      1HD2
 17    A       ASN       90      2HD2
 17    A       GLN       99      1HE2
 17    A       GLN       99      2HE2
 17    A       GLN      101      1HE2
 17    A       GLN      101      2HE2
 18    A       ASN        2      1HD2
 18    A       ASN        2      2HD2
 18    A       ASN       23      1HD2
 18    A       ASN       23      2HD2
 18    A       GLN       62      1HE2
 18    A       GLN       62      2HE2
 18    A       ASN       66      1HD2
 18    A       ASN       66      2HD2
 18    A       ASN       84      1HD2
 18    A       ASN       84      2HD2
 18    A       ASN       90      1HD2
 18    A       ASN       90      2HD2
 18    A       GLN       99      1HE2
 18    A       GLN       99      2HE2
 18    A       GLN      101      1HE2
 18    A       GLN      101      2HE2

OTHER IMPORTANT ISSUES



==> The following residues have missing atoms:                        

     RES MOD#C SEQ          ATOMS

     ASP(  1 A   5)         HD2 
     GLU(  1 A  13)         HE2 
     ASP(  1 A  17)         HD2 
     HIS(  1 A  30)         HD1 
     ASP(  1 A  33)         HD2 
     GLU(  1 A  34)         HE2 
     HIS(  1 A  45)         HD1 
     ASP(  1 A  46)         HD2 
     GLU(  1 A  54)         HE2 
     GLU(  1 A  61)         HE2 
     GLU(  1 A  63)         HE2 
     GLU(  1 A  68)         HE2 
     GLU(  1 A  78)         HE2 
     GLU(  1 A  92)         HE2 
     GLU(  1 A 100)         HE2 
     GLU(  1 A 104)         HE2 
     GLU(  1 A 108)         HE2 
     HIS(  1 A 109)         HD1 
     ASP(  2 A   5)         HD2 
     GLU(  2 A  13)         HE2 
     ASP(  2 A  17)         HD2 
     HIS(  2 A  30)         HD1 
     ASP(  2 A  33)         HD2 
     GLU(  2 A  34)         HE2 
     HIS(  2 A  45)         HD1 
     ASP(  2 A  46)         HD2 
     GLU(  2 A  54)         HE2 
     GLU(  2 A  61)         HE2 
     GLU(  2 A  63)         HE2 
     GLU(  2 A  68)         HE2 
     GLU(  2 A  78)         HE2 
     GLU(  2 A  92)         HE2 
     GLU(  2 A 100)         HE2 
     GLU(  2 A 104)         HE2 
     GLU(  2 A 108)         HE2 
     HIS(  2 A 109)         HD1 
     ASP(  3 A   5)         HD2 
     GLU(  3 A  13)         HE2 
     ASP(  3 A  17)         HD2 
     HIS(  3 A  30)         HD1 
     ASP(  3 A  33)         HD2 
     GLU(  3 A  34)         HE2 
     HIS(  3 A  45)         HD1 
     ASP(  3 A  46)         HD2 
     GLU(  3 A  54)         HE2 
     GLU(  3 A  61)         HE2 
     GLU(  3 A  63)         HE2 
     GLU(  3 A  68)         HE2 
     GLU(  3 A  78)         HE2 
     GLU(  3 A  92)         HE2 
     GLU(  3 A 100)         HE2 
     GLU(  3 A 104)         HE2 
     GLU(  3 A 108)         HE2 
     HIS(  3 A 109)         HD1 
     ASP(  4 A   5)         HD2 
     GLU(  4 A  13)         HE2 
     ASP(  4 A  17)         HD2 
     HIS(  4 A  30)         HD1 
     ASP(  4 A  33)         HD2 
     GLU(  4 A  34)         HE2 
     HIS(  4 A  45)         HD1 
     ASP(  4 A  46)         HD2 
     GLU(  4 A  54)         HE2 
     GLU(  4 A  61)         HE2 
     GLU(  4 A  63)         HE2 
     GLU(  4 A  68)         HE2 
     GLU(  4 A  78)         HE2 
     GLU(  4 A  92)         HE2 
     GLU(  4 A 100)         HE2 
     GLU(  4 A 104)         HE2 
     GLU(  4 A 108)         HE2 
     HIS(  4 A 109)         HD1 
     ASP(  5 A   5)         HD2 
     GLU(  5 A  13)         HE2 
     ASP(  5 A  17)         HD2 
     HIS(  5 A  30)         HD1 
     ASP(  5 A  33)         HD2 
     GLU(  5 A  34)         HE2 
     HIS(  5 A  45)         HD1 
     ASP(  5 A  46)         HD2 
     GLU(  5 A  54)         HE2 
     GLU(  5 A  61)         HE2 
     GLU(  5 A  63)         HE2 
     GLU(  5 A  68)         HE2 
     GLU(  5 A  78)         HE2 
     GLU(  5 A  92)         HE2 
     GLU(  5 A 100)         HE2 
     GLU(  5 A 104)         HE2 
     GLU(  5 A 108)         HE2 
     HIS(  5 A 109)         HD1 
     ASP(  6 A   5)         HD2 
     GLU(  6 A  13)         HE2 
     ASP(  6 A  17)         HD2 
     HIS(  6 A  30)         HD1 
     ASP(  6 A  33)         HD2 
     GLU(  6 A  34)         HE2 
     HIS(  6 A  45)         HD1 
     ASP(  6 A  46)         HD2 
     GLU(  6 A  54)         HE2 
     GLU(  6 A  61)         HE2 
     GLU(  6 A  63)         HE2 
     GLU(  6 A  68)         HE2 
     GLU(  6 A  78)         HE2 
     GLU(  6 A  92)         HE2 
     GLU(  6 A 100)         HE2 
     GLU(  6 A 104)         HE2 
     GLU(  6 A 108)         HE2 
     HIS(  6 A 109)         HD1 
     ASP(  7 A   5)         HD2 
     GLU(  7 A  13)         HE2 
     ASP(  7 A  17)         HD2 
     HIS(  7 A  30)         HD1 
     ASP(  7 A  33)         HD2 
     GLU(  7 A  34)         HE2 
     HIS(  7 A  45)         HD1 
     ASP(  7 A  46)         HD2 
     GLU(  7 A  54)         HE2 
     GLU(  7 A  61)         HE2 
     GLU(  7 A  63)         HE2 
     GLU(  7 A  68)         HE2 
     GLU(  7 A  78)         HE2 
     GLU(  7 A  92)         HE2 
     GLU(  7 A 100)         HE2 
     GLU(  7 A 104)         HE2 
     GLU(  7 A 108)         HE2 
     HIS(  7 A 109)         HD1 
     ASP(  8 A   5)         HD2 
     GLU(  8 A  13)         HE2 
     ASP(  8 A  17)         HD2 
     HIS(  8 A  30)         HD1 
     ASP(  8 A  33)         HD2 
     GLU(  8 A  34)         HE2 
     HIS(  8 A  45)         HD1 
     ASP(  8 A  46)         HD2 
     GLU(  8 A  54)         HE2 
     GLU(  8 A  61)         HE2 
     GLU(  8 A  63)         HE2 
     GLU(  8 A  68)         HE2 
     GLU(  8 A  78)         HE2 
     GLU(  8 A  92)         HE2 
     GLU(  8 A 100)         HE2 
     GLU(  8 A 104)         HE2 
     GLU(  8 A 108)         HE2 
     HIS(  8 A 109)         HD1 
     ASP(  9 A   5)         HD2 
     GLU(  9 A  13)         HE2 
     ASP(  9 A  17)         HD2 
     HIS(  9 A  30)         HD1 
     ASP(  9 A  33)         HD2 
     GLU(  9 A  34)         HE2 
     HIS(  9 A  45)         HD1 
     ASP(  9 A  46)         HD2 
     GLU(  9 A  54)         HE2 
     GLU(  9 A  61)         HE2 
     GLU(  9 A  63)         HE2 
     GLU(  9 A  68)         HE2 
     GLU(  9 A  78)         HE2 
     GLU(  9 A  92)         HE2 
     GLU(  9 A 100)         HE2 
     GLU(  9 A 104)         HE2 
     GLU(  9 A 108)         HE2 
     HIS(  9 A 109)         HD1 
     ASP( 10 A   5)         HD2 
     GLU( 10 A  13)         HE2 
     ASP( 10 A  17)         HD2 
     HIS( 10 A  30)         HD1 
     ASP( 10 A  33)         HD2 
     GLU( 10 A  34)         HE2 
     HIS( 10 A  45)         HD1 
     ASP( 10 A  46)         HD2 
     GLU( 10 A  54)         HE2 
     GLU( 10 A  61)         HE2 
     GLU( 10 A  63)         HE2 
     GLU( 10 A  68)         HE2 
     GLU( 10 A  78)         HE2 
     GLU( 10 A  92)         HE2 
     GLU( 10 A 100)         HE2 
     GLU( 10 A 104)         HE2 
     GLU( 10 A 108)         HE2 
     HIS( 10 A 109)         HD1 
     ASP( 11 A   5)         HD2 
     GLU( 11 A  13)         HE2 
     ASP( 11 A  17)         HD2 
     HIS( 11 A  30)         HD1 
     ASP( 11 A  33)         HD2 
     GLU( 11 A  34)         HE2 
     HIS( 11 A  45)         HD1 
     ASP( 11 A  46)         HD2 
     GLU( 11 A  54)         HE2 
     GLU( 11 A  61)         HE2 
     GLU( 11 A  63)         HE2 
     GLU( 11 A  68)         HE2 
     GLU( 11 A  78)         HE2 
     GLU( 11 A  92)         HE2 
     GLU( 11 A 100)         HE2 
     GLU( 11 A 104)         HE2 
     GLU( 11 A 108)         HE2 
     HIS( 11 A 109)         HD1 
     ASP( 12 A   5)         HD2 
     GLU( 12 A  13)         HE2 
     ASP( 12 A  17)         HD2 
     HIS( 12 A  30)         HD1 
     ASP( 12 A  33)         HD2 
     GLU( 12 A  34)         HE2 
     HIS( 12 A  45)         HD1 
     ASP( 12 A  46)         HD2 
     GLU( 12 A  54)         HE2 
     GLU( 12 A  61)         HE2 
     GLU( 12 A  63)         HE2 
     GLU( 12 A  68)         HE2 
     GLU( 12 A  78)         HE2 
     GLU( 12 A  92)         HE2 
     GLU( 12 A 100)         HE2 
     GLU( 12 A 104)         HE2 
     GLU( 12 A 108)         HE2 
     HIS( 12 A 109)         HD1 
     ASP( 13 A   5)         HD2 
     GLU( 13 A  13)         HE2 
     ASP( 13 A  17)         HD2 
     HIS( 13 A  30)         HD1 
     ASP( 13 A  33)         HD2 
     GLU( 13 A  34)         HE2 
     HIS( 13 A  45)         HD1 
     ASP( 13 A  46)         HD2 
     GLU( 13 A  54)         HE2 
     GLU( 13 A  61)         HE2 
     GLU( 13 A  63)         HE2 
     GLU( 13 A  68)         HE2 
     GLU( 13 A  78)         HE2 
     GLU( 13 A  92)         HE2 
     GLU( 13 A 100)         HE2 
     GLU( 13 A 104)         HE2 
     GLU( 13 A 108)         HE2 
     HIS( 13 A 109)         HD1 
     ASP( 14 A   5)         HD2 
     GLU( 14 A  13)         HE2 
     ASP( 14 A  17)         HD2 
     HIS( 14 A  30)         HD1 
     ASP( 14 A  33)         HD2 
     GLU( 14 A  34)         HE2 
     HIS( 14 A  45)         HD1 
     ASP( 14 A  46)         HD2 
     GLU( 14 A  54)         HE2 
     GLU( 14 A  61)         HE2 
     GLU( 14 A  63)         HE2 
     GLU( 14 A  68)         HE2 
     GLU( 14 A  78)         HE2 
     GLU( 14 A  92)         HE2 
     GLU( 14 A 100)         HE2 
     GLU( 14 A 104)         HE2 
     GLU( 14 A 108)         HE2 
     HIS( 14 A 109)         HD1 
     ASP( 15 A   5)         HD2 
     GLU( 15 A  13)         HE2 
     ASP( 15 A  17)         HD2 
     HIS( 15 A  30)         HD1 
     ASP( 15 A  33)         HD2 
     GLU( 15 A  34)         HE2 
     HIS( 15 A  45)         HD1 
     ASP( 15 A  46)         HD2 
     GLU( 15 A  54)         HE2 
     GLU( 15 A  61)         HE2 
     GLU( 15 A  63)         HE2 
     GLU( 15 A  68)         HE2 
     GLU( 15 A  78)         HE2 
     GLU( 15 A  92)         HE2 
     GLU( 15 A 100)         HE2 
     GLU( 15 A 104)         HE2 
     GLU( 15 A 108)         HE2 
     HIS( 15 A 109)         HD1 
     ASP( 16 A   5)         HD2 
     GLU( 16 A  13)         HE2 
     ASP( 16 A  17)         HD2 
     HIS( 16 A  30)         HD1 
     ASP( 16 A  33)         HD2 
     GLU( 16 A  34)         HE2 
     HIS( 16 A  45)         HD1 
     ASP( 16 A  46)         HD2 
     GLU( 16 A  54)         HE2 
     GLU( 16 A  61)         HE2 
     GLU( 16 A  63)         HE2 
     GLU( 16 A  68)         HE2 
     GLU( 16 A  78)         HE2 
     GLU( 16 A  92)         HE2 
     GLU( 16 A 100)         HE2 
     GLU( 16 A 104)         HE2 
     GLU( 16 A 108)         HE2 
     HIS( 16 A 109)         HD1 
     ASP( 17 A   5)         HD2 
     GLU( 17 A  13)         HE2 
     ASP( 17 A  17)         HD2 
     HIS( 17 A  30)         HD1 
     ASP( 17 A  33)         HD2 
     GLU( 17 A  34)         HE2 
     HIS( 17 A  45)         HD1 
     ASP( 17 A  46)         HD2 
     GLU( 17 A  54)         HE2 
     GLU( 17 A  61)         HE2 
     GLU( 17 A  63)         HE2 
     GLU( 17 A  68)         HE2 
     GLU( 17 A  78)         HE2 
     GLU( 17 A  92)         HE2 
     GLU( 17 A 100)         HE2 
     GLU( 17 A 104)         HE2 
     GLU( 17 A 108)         HE2 
     HIS( 17 A 109)         HD1 
     ASP( 18 A   5)         HD2 
     GLU( 18 A  13)         HE2 
     ASP( 18 A  17)         HD2 
     HIS( 18 A  30)         HD1 
     ASP( 18 A  33)         HD2 
     GLU( 18 A  34)         HE2 
     HIS( 18 A  45)         HD1 
     ASP( 18 A  46)         HD2 
     GLU( 18 A  54)         HE2 
     GLU( 18 A  61)         HE2 
     GLU( 18 A  63)         HE2 
     GLU( 18 A  68)         HE2 
     GLU( 18 A  78)         HE2 
     GLU( 18 A  92)         HE2 
     GLU( 18 A 100)         HE2 
     GLU( 18 A 104)         HE2 
     GLU( 18 A 108)         HE2 
     HIS( 18 A 109)         HD1 
==> The following residues have extra atoms:                         
    
     RES MOD#C SEQ          ATOMS
    
     HIS(  1 A 109)          O2 
     HIS(  2 A 109)          O2 
     HIS(  3 A 109)          O2 
     HIS(  4 A 109)          O2 
     HIS(  5 A 109)          O2 
     HIS(  6 A 109)          O2 
     HIS(  7 A 109)          O2 
     HIS(  8 A 109)          O2 
     HIS(  9 A 109)          O2 
     HIS( 10 A 109)          O2 
     HIS( 11 A 109)          O2 
     HIS( 12 A 109)          O2 
     HIS( 13 A 109)          O2 
     HIS( 14 A 109)          O2 
     HIS( 15 A 109)          O2 
     HIS( 16 A 109)          O2 
     HIS( 17 A 109)          O2 
     HIS( 18 A 109)          O2 


STR65_R3Cons_em_bcr3.pdb: Missing KEYWDS records

STR65_R3Cons_em_bcr3.pdb: Missing TITLE record