Detailed results of CCR55_R3Cons_em_bcr3 by PSVS

Output from PDBStat

Constraints analysis

table of NOE constraints


# -------------- SUMMARY OF RESTRAINTS  --------------- 
# TOTAL NUMBER OF NOE RESTRAINTS            :  1200
#      INTRA-RESIDUE RESTRAINTS   (I=J)     :   221
#      SEQUENTIAL    RESTRAINTS   (I-J)=1   :   360
#          BACKBONE-BACKBONE                :       119
#          BACKBONE-SIDE CHAIN              :        23
#          SIDE CHAIN-SIDE CHAIN            :       218
#      MEDIUM RANGE  RESTRAINTS  1<(I-J)<5  :   244
#          BACKBONE-BACKBONE                :        64
#          BACKBONE-SIDE CHAIN              :        53
#          SIDE CHAIN-SIDE CHAIN            :       127
#      LONG  RANGE   RESTRAINTS   (I-J)>=5  :   375
# TOTAL HYDROGEN BOND RESTRAINTS            :     0
#      LONG RANGE H-BOND RESTR.   (I-J)>=5  :     0
# DISULFIDE RESTRAINTS                      :     0
# INTRA-CHAIN RESTRAINTS                    :  1200
# INTER-CHAIN RESTRAINTS                    :     0
# AMBIGUOUS RESTRAINTS                      :     0
# ----------------------------------------------------- 
# ----------------------------------------------------- 
# ----------------------------------------------------- 


# RES   #    INTRA  INTER   seq    med    lng   InterChain
 MET     1      0    0.0    0.0    0.0    0.0    0.0
 THR     2      0    2.0    1.0    0.0    1.0    0.0
 LEU     3      4    8.0    2.5    1.5    4.0    0.0
 ILE     4      3   15.5    5.0    0.0   10.5    0.0
 TYR     5      2   19.5    6.0    1.5   12.0    0.0
 LYS     6      4   14.5    4.5    0.0   10.0    0.0
 ILE     7      7   14.5    4.5    0.0   10.0    0.0
 LEU     8      4   16.0    4.0    1.5   10.5    0.0
 SER     9      0    8.0    3.5    2.5    2.0    0.0
 ARG    10      4   11.5    3.5    5.0    3.0    0.0
 ALA    11      0    4.5    2.5    2.0    0.0    0.0
 GLU    12      2    8.5    2.5    6.0    0.0    0.0
 TRP    13      6   32.0    3.0   10.5   18.5    0.0
 ASP    14      0   10.0    4.5    5.5    0.0    0.0
 ALA    15      0    7.5    4.0    3.5    0.0    0.0
 ALA    16      0   12.0    2.0    6.5    3.5    0.0
 LYS    17      9   12.5    3.0    7.5    2.0    0.0
 ALA    18      0    6.0    4.5    1.5    0.0    0.0
 GLN    19      3   10.0    3.5    6.5    0.0    0.0
 GLY    20      0    4.0    1.5    1.0    1.5    0.0
 ARG    21      5   12.0    2.5    2.5    7.0    0.0
 PHE    22      3   15.5    3.5    0.0   12.0    0.0
 GLU    23      2    4.0    1.5    0.0    2.5    0.0
 GLY    24      0    3.5    0.0    2.0    1.5    0.0
 SER    25      0    4.0    0.5    3.0    0.5    0.0
 ALA    26      0    4.5    2.0    2.5    0.0    0.0
 VAL    27      3    7.0    3.5    3.0    0.5    0.0
 ASP    28      0   10.0    3.5    4.5    2.0    0.0
 LEU    29      5    6.0    2.5    3.5    0.0    0.0
 ALA    30      0    5.5    2.0    3.5    0.0    0.0
 ASP    31      0    3.5    2.0    1.5    0.0    0.0
 GLY    32      0    3.0    1.5    1.5    0.0    0.0
 PHE    33      2    7.0    3.0    1.0    3.0    0.0
 ILE    34      4   16.5    4.0    1.5   11.0    0.0
 HIS    35      1    5.0    3.0    0.0    2.0    0.0
 LEU    36      5   13.5    3.5    1.5    8.5    0.0
 SER    37      0   10.5    4.0    2.0    4.5    0.0
 ALA    38      0    8.0    2.5    2.0    3.5    0.0
 GLY    39      0    6.0    1.0    1.5    3.5    0.0
 GLU    40      2    3.5    1.5    2.0    0.0    0.0
 GLN    41      2   10.0    2.5    5.0    2.5    0.0
 ALA    42      0   13.0    2.5    4.5    6.0    0.0
 GLN    43      2   11.0    2.5    2.5    6.0    0.0
 GLU    44      2    6.0    3.0    3.0    0.0    0.0
 THR    45      2   11.0    3.0    6.0    2.0    0.0
 ALA    46      0   10.5    2.5    5.0    3.0    0.0
 ALA    47      0    7.5    2.0    3.0    2.5    0.0
 LYS    48      8    7.5    6.0    1.5    0.0    0.0
 TRP    49      6   10.5    7.5    3.0    0.0    0.0
 PHE    50      2   16.0    5.5    5.0    5.5    0.0
 ARG    51      3    6.0    6.0    0.0    0.0    0.0
 GLY    52      0    5.0    4.0    0.0    1.0    0.0
 GLN    53      1   10.0    3.0    6.0    1.0    0.0
 ALA    54      0    6.5    5.0    1.5    0.0    0.0
 ASN    55      4    5.5    5.0    0.0    0.5    0.0
 LEU    56      5   15.0    4.0    4.5    6.5    0.0
 VAL    57      2   18.0    3.5    1.5   13.0    0.0
 LEU    58      3   12.0    3.5    0.5    8.0    0.0
 LEU    59      4   16.5    3.0    1.5   12.0    0.0
 ALA    60      0    8.5    2.5    0.5    5.5    0.0
 VAL    61      3   11.0    3.0    1.0    7.0    0.0
 GLU    62      3    7.0    2.5    0.0    4.5    0.0
 ALA    63      0   10.0    2.5    2.0    5.5    0.0
 GLU    64      1    4.5    4.5    0.0    0.0    0.0
 PRO    65      0    4.5    4.0    0.5    0.0    0.0
 LEU    66      5    5.0    2.5    2.0    0.5    0.0
 GLY    67      0    4.0    3.0    1.0    0.0    0.0
 GLU    68      3    4.5    4.0    0.5    0.0    0.0
 ASP    69      0    7.5    4.0    1.0    2.5    0.0
 LEU    70      4   13.5    3.5    3.0    7.0    0.0
 LYS    71      2    7.5    4.0    0.0    3.5    0.0
 TRP    72      7   15.0    3.5    2.0    9.5    0.0
 GLU    73      0    4.0    2.5    0.0    1.5    0.0
 ALA    74      0    3.0    1.5    0.0    1.5    0.0
 SER    75      0    1.5    1.0    0.0    0.5    0.0
 ARG    76      1    0.5    0.5    0.0    0.0    0.0
 GLY    77      0    0.0    0.0    0.0    0.0    0.0
 GLY    78      0    1.0    1.0    0.0    0.0    0.0
 ALA    79      0    4.5    2.0    1.5    1.0    0.0
 ARG    80      0    6.0    3.5    0.0    2.5    0.0
 PHE    81      2   10.0    4.0    1.5    4.5    0.0
 PRO    82      0    9.5    2.5    0.0    7.0    0.0
 HIS    83      1    8.0    2.5    1.0    4.5    0.0
 LEU    84      1   17.5    5.0    4.5    8.0    0.0
 TYR    85      3   10.5    4.5    1.0    5.0    0.0
 ARG    86      6    7.5    3.0    3.5    1.0    0.0
 PRO    87      0    6.5    4.0    0.5    2.0    0.0
 LEU    88      2   14.5    5.0    2.0    7.5    0.0
 LEU    89      7   15.0    5.5    4.5    5.0    0.0
 VAL    90      3   15.0    4.5    1.5    9.0    0.0
 SER    91      0    4.5    2.5    1.5    0.5    0.0
 GLU    92      1    6.5    1.0    4.5    1.0    0.0
 VAL    93      3   13.0    3.5    3.0    6.5    0.0
 THR    94      2    8.5    4.5    0.0    4.0    0.0
 ARG    95      4    7.0    4.0    0.5    2.5    0.0
 GLU    96      2   10.0    4.5    1.0    4.5    0.0
 ALA    97      0    6.0    2.5    0.0    3.5    0.0
 ASP    98      0    3.0    2.5    0.0    0.5    0.0
 LEU    99      4    7.0    4.5    0.0    2.5    0.0
 ASP   100      0    4.5    4.5    0.0    0.0    0.0
 LEU   101      4   12.0    4.5    2.0    5.5    0.0
 ASP   102      0    7.5    4.5    2.0    1.0    0.0
 ALA   103      0    4.0    3.0    1.0    0.0    0.0
 ASP   104      0    7.0    3.0    4.0    0.0    0.0
 GLY   105      0    6.5    3.0    3.5    0.0    0.0
 VAL   106      3   12.0    2.0    6.5    3.5    0.0
 PRO   107      0    4.0    1.0    0.0    3.0    0.0
 GLN   108      3    7.0    1.5    3.0    2.5    0.0
 LEU   109      7   16.0    2.5    9.0    4.5    0.0
 GLY   110      0    3.5    1.5    2.0    0.0    0.0
 ASP   111      0    2.5    2.0    0.5    0.0    0.0
 HIS   112      1    9.5    3.5    5.5    0.5    0.0
 LEU   113      4   11.5    4.5    4.0    3.0    0.0
 ALA   114      0    3.0    3.0    0.0    0.0    0.0
 LEU   115      2    2.0    2.0    0.0    0.0    0.0
 GLU   116      1    1.5    1.5    0.0    0.0    0.0
# TOTAL        221  979.0  360.0  244.0  375.0    0.0

# TOTAL NUMBER OF RESTRAINTS  (CHECKING): 1200.0

List of conformationally-resticting NOE constraints

 assign ((resid   2 and name HA   ))   ( (resid   3 and name HN   )) assign ((resid   2 and name HB   ))   ( (resid  63 and name HB#  )) assign ((resid   2 and name HG2# ))   ( (resid   3 and name HN   )) assign ((resid   2 and name HG2# ))   ( (resid  72 and name HZ2  )) assign ((resid   3 and name HN   ))   ( (resid   3 and name HG   )) assign ((resid   3 and name HN   ))   ( (resid   3 and name HD2# )) assign ((resid   3 and name HA   ))   ( (resid   3 and name HD2# )) assign ((resid   3 and name HA   ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HA   ))   ( (resid  62 and name HA   )) assign ((resid   3 and name HB#  ))   ( (resid   3 and name HD1# )) assign ((resid   3 and name HB#  ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HB2  ))   ( (resid   5 and name HE#  )) assign ((resid   3 and name HB1  ))   ( (resid   5 and name HE#  )) assign ((resid   3 and name HG   ))   ( (resid   5 and name HE#  )) assign ((resid   3 and name HD2# ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HD1# ))   ( (resid  60 and name HB#  )) assign ((resid   3 and name HD2# ))   ( (resid  60 and name HB#  )) assign ((resid   3 and name HD2# ))   ( (resid  62 and name HN   )) assign ((resid   3 and name HD2# ))   ( (resid  62 and name HA   )) assign ((resid   3 and name HD2# ))   ( (resid  62 and name HG2  )) assign ((resid   3 and name HD2# ))   ( (resid  62 and name HG1  )) assign ((resid   3 and name HD2# ))   ( (resid  63 and name HN   )) assign ((resid   4 and name HN   ))   ( (resid   4 and name HG1# )) assign ((resid   4 and name HN   ))   ( (resid   4 and name HD1# )) assign ((resid   4 and name HN   ))   ( (resid  62 and name HA   )) assign ((resid   4 and name HN   ))   ( (resid  63 and name HN   )) assign ((resid   4 and name HA   ))   ( (resid   5 and name HD#  )) assign ((resid   4 and name HA   ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HA   ))   ( (resid  38 and name HA   )) assign ((resid   4 and name HB   ))   ( (resid   5 and name HD#  )) assign ((resid   4 and name HB   ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HG1# ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HG1# ))   ( (resid  36 and name HD2# )) assign ((resid   4 and name HG1# ))   ( (resid  61 and name HB   )) assign ((resid   4 and name HG1# ))   ( (resid  61 and name HG2# )) assign ((resid   4 and name HG1# ))   ( (resid  63 and name HB#  )) assign ((resid   4 and name HG2# ))   ( (resid   4 and name HD1# )) assign ((resid   4 and name HG2# ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HG2# ))   ( (resid  38 and name HA   )) assign ((resid   4 and name HG2# ))   ( (resid  38 and name HB#  )) assign ((resid   4 and name HG2# ))   ( (resid  63 and name HB#  )) assign ((resid   4 and name HG2# ))   ( (resid  72 and name HZ2  )) assign ((resid   4 and name HG2# ))   ( (resid  72 and name HH2  )) assign ((resid   4 and name HG2# ))   ( (resid  82 and name HG#  )) assign ((resid   4 and name HD1# ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HD1# ))   ( (resid  36 and name HD1# )) assign ((resid   4 and name HD1# ))   ( (resid  63 and name HA   )) assign ((resid   4 and name HD1# ))   ( (resid  63 and name HB#  )) assign ((resid   4 and name HD1# ))   ( (resid  66 and name HD1# )) assign ((resid   4 and name HD1# ))   ( (resid  70 and name HD1# )) assign ((resid   4 and name HD1# ))   ( (resid  70 and name HD2# )) assign ((resid   4 and name HD1# ))   ( (resid  82 and name HB2  )) assign ((resid   4 and name HD1# ))   ( (resid  82 and name HB1  )) assign ((resid   5 and name HD#  ))   ( (resid   6 and name HN   )) assign ((resid   5 and name HD#  ))   ( (resid  38 and name HA   )) assign ((resid   5 and name HD#  ))   ( (resid  39 and name HN   )) assign ((resid   5 and name HD#  ))   ( (resid  39 and name HA2  )) assign ((resid   5 and name HD#  ))   ( (resid  39 and name HA1  )) assign ((resid   5 and name HD#  ))   ( (resid  42 and name HB#  )) assign ((resid   5 and name HD#  ))   ( (resid  58 and name HG   )) assign ((resid   5 and name HD#  ))   ( (resid  58 and name HD1# )) assign ((resid   5 and name HD#  ))   ( (resid  58 and name HD2# )) assign ((resid   5 and name HD#  ))   ( (resid  60 and name HA   )) assign ((resid   5 and name HD#  ))   ( (resid  60 and name HB#  )) assign ((resid   5 and name HD#  ))   ( (resid 113 and name HD2# )) assign ((resid   5 and name HE#  ))   ( (resid  39 and name HN   )) assign ((resid   5 and name HE#  ))   ( (resid  39 and name HA2  )) assign ((resid   5 and name HE#  ))   ( (resid  39 and name HA1  )) assign ((resid   5 and name HE#  ))   ( (resid  58 and name HD2# )) assign ((resid   5 and name HE#  ))   ( (resid  60 and name HB#  )) assign ((resid   5 and name HE#  ))   ( (resid 113 and name HD2# )) assign ((resid   5 and name HN   ))   ( (resid   5 and name HD#  )) assign ((resid   5 and name HN   ))   ( (resid  36 and name HD2# )) assign ((resid   5 and name HA   ))   ( (resid   5 and name HD#  )) assign ((resid   5 and name HA   ))   ( (resid   6 and name HN   )) assign ((resid   5 and name HA   ))   ( (resid  36 and name HD2# )) assign ((resid   5 and name HA   ))   ( (resid  60 and name HA   )) assign ((resid   5 and name HA   ))   ( (resid  61 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   5 and name HB#  ))   ( (resid   6 and name HA   )) assign ((resid   5 and name HB#  ))   ( (resid  42 and name HB#  )) assign ((resid   5 and name HB2  ))   ( (resid  58 and name HD1# )) assign ((resid   5 and name HB1  ))   ( (resid  58 and name HD1# )) assign ((resid   6 and name HN   ))   ( (resid  36 and name HD2# )) assign ((resid   6 and name HN   ))   ( (resid  58 and name HD1# )) assign ((resid   6 and name HN   ))   ( (resid  59 and name HN   )) assign ((resid   6 and name HA   ))   ( (resid   6 and name HD2  )) assign ((resid   6 and name HA   ))   ( (resid   6 and name HD1  )) assign ((resid   6 and name HA   ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HA   ))   ( (resid  36 and name HA   )) assign ((resid   6 and name HA   ))   ( (resid  36 and name HD2# )) assign ((resid   6 and name HB2  ))   ( (resid  36 and name HD2# )) assign ((resid   6 and name HB1  ))   ( (resid  36 and name HD2# )) assign ((resid   6 and name HB2  ))   ( (resid  59 and name HB#  )) assign ((resid   6 and name HB1  ))   ( (resid  59 and name HB#  )) assign ((resid   6 and name HB2  ))   ( (resid  59 and name HD1# )) assign ((resid   6 and name HB1  ))   ( (resid  59 and name HD1# )) assign ((resid   6 and name HG2  ))   ( (resid   6 and name HE#  )) assign ((resid   6 and name HG1  ))   ( (resid   6 and name HE#  )) assign ((resid   6 and name HG2  ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HG1  ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HG#  ))   ( (resid   7 and name HA   )) assign ((resid   6 and name HG#  ))   ( (resid  34 and name HG2# )) assign ((resid   6 and name HG#  ))   ( (resid  36 and name HD2# )) assign ((resid   6 and name HD2  ))   ( (resid  34 and name HG2# )) assign ((resid   6 and name HD1  ))   ( (resid  34 and name HG2# )) assign ((resid   6 and name HD#  ))   ( (resid  36 and name HD2# )) assign ((resid   6 and name HE2  ))   ( (resid  22 and name HD#  )) assign ((resid   6 and name HE1  ))   ( (resid  22 and name HD#  )) assign ((resid   6 and name HE2  ))   ( (resid  34 and name HG2# )) assign ((resid   6 and name HE1  ))   ( (resid  34 and name HG2# )) assign ((resid   7 and name HN   ))   ( (resid   7 and name HG12 )) assign ((resid   7 and name HN   ))   ( (resid   7 and name HG11 )) assign ((resid   7 and name HN   ))   ( (resid   7 and name HD1# )) assign ((resid   7 and name HA   ))   ( (resid   7 and name HD1# )) assign ((resid   7 and name HA   ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HA   ))   ( (resid  58 and name HB#  )) assign ((resid   7 and name HB   ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HB   ))   ( (resid  50 and name HD#  )) assign ((resid   7 and name HG12 ))   ( (resid   7 and name HG2# )) assign ((resid   7 and name HG11 ))   ( (resid   7 and name HG2# )) assign ((resid   7 and name HG1# ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HG12 ))   ( (resid  46 and name HB#  )) assign ((resid   7 and name HG11 ))   ( (resid  46 and name HB#  )) assign ((resid   7 and name HG12 ))   ( (resid  58 and name HD1# )) assign ((resid   7 and name HG11 ))   ( (resid  58 and name HD1# )) assign ((resid   7 and name HG2# ))   ( (resid   7 and name HD1# )) assign ((resid   7 and name HG2# ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HG2# ))   ( (resid   8 and name HA   )) assign ((resid   7 and name HG2# ))   ( (resid  46 and name HB#  )) assign ((resid   7 and name HG2# ))   ( (resid  50 and name HD#  )) assign ((resid   7 and name HG2# ))   ( (resid  56 and name HB#  )) assign ((resid   7 and name HG2# ))   ( (resid  56 and name HD1# )) assign ((resid   7 and name HG2# ))   ( (resid  56 and name HD2# )) assign ((resid   7 and name HG2# ))   ( (resid  57 and name HN   )) assign ((resid   7 and name HG2# ))   ( (resid  58 and name HA   )) assign ((resid   7 and name HD1# ))   ( (resid  45 and name HG2# )) assign ((resid   7 and name HD1# ))   ( (resid  46 and name HN   )) assign ((resid   7 and name HD1# ))   ( (resid  46 and name HA   )) assign ((resid   7 and name HD1# ))   ( (resid  46 and name HB#  )) assign ((resid   7 and name HD1# ))   ( (resid  50 and name HD#  )) assign ((resid   7 and name HD1# ))   ( (resid  50 and name HB#  )) assign ((resid   8 and name HN   ))   ( (resid   8 and name HG   )) assign ((resid   8 and name HN   ))   ( (resid   8 and name HD2# )) assign ((resid   8 and name HN   ))   ( (resid  56 and name HD2# )) assign ((resid   8 and name HN   ))   ( (resid  57 and name HN   )) assign ((resid   8 and name HN   ))   ( (resid  57 and name HG2# )) assign ((resid   8 and name HN   ))   ( (resid  58 and name HA   )) assign ((resid   8 and name HA   ))   ( (resid   8 and name HD1# )) assign ((resid   8 and name HA   ))   ( (resid   8 and name HD2# )) assign ((resid   8 and name HB2  ))   ( (resid   9 and name HN   )) assign ((resid   8 and name HB1  ))   ( (resid   9 and name HN   )) assign ((resid   8 and name HG   ))   ( (resid  13 and name HN   )) assign ((resid   8 and name HD1# ))   ( (resid   9 and name HN   )) assign ((resid   8 and name HD1# ))   ( (resid  12 and name HN   )) assign ((resid   8 and name HD1# ))   ( (resid  12 and name HB2  )) assign ((resid   8 and name HD1# ))   ( (resid  12 and name HB1  )) assign ((resid   8 and name HD1# ))   ( (resid  13 and name HN   )) assign ((resid   8 and name HD1# ))   ( (resid  13 and name HA   )) assign ((resid   8 and name HD1# ))   ( (resid  13 and name HB2  )) assign ((resid   8 and name HD1# ))   ( (resid  13 and name HB1  )) assign ((resid   8 and name HD2# ))   ( (resid  13 and name HB2  )) assign ((resid   8 and name HD2# ))   ( (resid  13 and name HB1  )) assign ((resid   8 and name HD1# ))   ( (resid  13 and name HE3  )) assign ((resid   8 and name HD2# ))   ( (resid  13 and name HE3  )) assign ((resid   8 and name HD1# ))   ( (resid  22 and name HD#  )) assign ((resid   8 and name HD2# ))   ( (resid  57 and name HN   )) assign ((resid   8 and name HD2# ))   ( (resid  57 and name HB   )) assign ((resid   8 and name HD2# ))   ( (resid  57 and name HG1# )) assign ((resid   8 and name HD2# ))   ( (resid  59 and name HG   )) assign ((resid   8 and name HD1# ))   ( (resid  59 and name HD1# )) assign ((resid   8 and name HD2# ))   ( (resid  59 and name HD1# )) assign ((resid   8 and name HD2# ))   ( (resid  59 and name HD2# )) assign ((resid   9 and name HN   ))   ( (resid  10 and name HN   )) assign ((resid   9 and name HN   ))   ( (resid  12 and name HN   )) assign ((resid   9 and name HN   ))   ( (resid  12 and name HB2  )) assign ((resid   9 and name HN   ))   ( (resid  12 and name HB1  )) assign ((resid   9 and name HN   ))   ( (resid  56 and name HD2# )) assign ((resid   9 and name HA   ))   ( (resid  10 and name HN   )) assign ((resid   9 and name HA   ))   ( (resid  56 and name HA   )) assign ((resid   9 and name HA   ))   ( (resid  56 and name HD2# )) assign ((resid   9 and name HA   ))   ( (resid  57 and name HN   )) assign ((resid   9 and name HB2  ))   ( (resid  10 and name HN   )) assign ((resid   9 and name HB1  ))   ( (resid  10 and name HN   )) assign ((resid   9 and name HB#  ))   ( (resid  11 and name HN   )) assign ((resid   9 and name HB#  ))   ( (resid  12 and name HN   )) assign ((resid  10 and name HN   ))   ( (resid  10 and name HG#  )) assign ((resid  10 and name HN   ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HN   ))   ( (resid  12 and name HN   )) assign ((resid  10 and name HN   ))   ( (resid  55 and name HB#  )) assign 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assign ((resid 113 and name HD2# ))   ( (resid 114 and name HN   )) assign ((resid 114 and name HB#  ))   ( (resid 115 and name HN   )) assign ((resid 115 and name HN   ))   ( (resid 115 and name HG   )) assign ((resid 115 and name HN   ))   ( (resid 116 and name HN   )) assign ((resid 115 and name HA   ))   ( (resid 115 and name HD2# )) assign ((resid 115 and name HA   ))   ( (resid 116 and name HN   )) assign ((resid 115 and name HB#  ))   ( (resid 116 and name HN   )) assign ((resid 116 and name HN   ))   ( (resid 116 and name HB#  )) assign ((resid  41 and name HE21 ))   ( (resid  81 and name HA   )) assign ((resid  41 and name HE22 ))   ( (resid  81 and name HA   )) assign ((resid  47 and name HN   ))   ( (resid 106 and name HG1# )) assign ((resid  43 and name HN   ))   ( (resid 113 and name HD1# )) assign ((resid  13 and name HE1  ))   ( (resid  96 and name HB#  )) assign ((resid  43 and name HE21 ))   ( (resid  46 and name HB#  )) assign ((resid   7 and name HG2# ))   ( (resid  99 and name HD1# )) assign ((resid  52 and name HN   ))   ( (resid 101 and name HD1# )) assign ((resid  52 and name HN   ))   ( (resid 101 and name HD2# )) assign ((resid  53 and name HN   ))   ( (resid 101 and name HD1# )) assign ((resid  53 and name HN   ))   ( (resid 101 and name HD2# )) assign ((resid  97 and name HB#  ))   ( (resid 112 and name HE1  )) assign ((resid  47 and name HA   ))   ( (resid 106 and name HG1# )) assign ((resid  47 and name HB#  ))   ( (resid 106 and name HG1# )) assign ((resid  47 and name HA   ))   ( (resid 106 and name HG2# )) assign ((resid  47 and name HB#  ))   ( (resid 106 and name HG2# ))

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 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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 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 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 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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 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 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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 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 2.50 0.70 0.40 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 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 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 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 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 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 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 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 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 3.00 1.20 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 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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 2.50 0.70 0.40 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 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 1.20 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 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 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 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 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 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 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 3.00 1.20 0.50 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 4.00 2.20 1.00 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 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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 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 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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 3.00 1.20 2.00 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 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 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 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 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 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 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 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 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 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

list of removed NOE constraints

     1-> THR     2 HA   - THR      2 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
     6-> LEU     3 HN   - LEU      3 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
     7-> LEU     3 HN   - LEU      3 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
     8-> LEU     3 HN   - LEU      3 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    11-> LEU     3 HA   - LEU      3 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
    28-> ILE     4 HN   - ILE      4 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    29-> ILE     4 HN   - ILE      4 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    31-> ILE     4 HN   - ILE      4 HG2#  1.80  5.00 	 # NoRestrctn I [2.04 4.91] -- intra 
    35-> ILE     4 HA   - ILE      4 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
    39-> ILE     4 HB   - ILE      4 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
    83-> TYR     5 HN   - TYR      5 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    84-> TYR     5 HN   - TYR      5 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    85-> TYR     5 HN   - TYR      5 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
    92-> TYR     5 HB2  - TYR      5 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
    93-> TYR     5 HB1  - TYR      5 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   100-> LYS     6 HN   - LYS      6 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   101-> LYS     6 HN   - LYS      6 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   102-> LYS     6 HN   - LYS      6 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   106-> LYS     6 HA   - LYS      6 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   107-> LYS     6 HA   - LYS      6 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   133-> ILE     7 HN   - ILE      7 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   134-> ILE     7 HN   - ILE      7 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   137-> ILE     7 HN   - ILE      7 HG2#  1.80  5.00 	 # NoRestrctn I [2.04 4.91] -- intra 
   139-> ILE     7 HA   - ILE      7 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   140-> ILE     7 HA   - ILE      7 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   141-> ILE     7 HA   - ILE      7 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   145-> ILE     7 HB   - ILE      7 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   171-> LEU     8 HN   - LEU      8 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   172-> LEU     8 HN   - LEU      8 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   181-> LEU     8 HA   - SER      9 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   182-> LEU     8 HB2  - LEU      8 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   183-> LEU     8 HB1  - LEU      8 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   184-> LEU     8 HB1  - LEU      8 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   208-> SER     9 HN   - SER      9 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   209-> SER     9 HN   - SER      9 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   210-> SER     9 HN   - SER      9 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   224-> ARG    10 HN   - ARG     10 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   225-> ARG    10 HN   - ARG     10 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   226-> ARG    10 HN   - ARG     10 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   231-> ARG    10 HA   - ARG     10 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   232-> ARG    10 HA   - ARG     10 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   235-> ARG    10 HA   - ALA     11 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   253-> ALA    11 HN   - ALA     11 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   254-> ALA    11 HN   - ALA     11 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   260-> GLU    12 HN   - GLU     12 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   261-> GLU    12 HN   - GLU     12 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   262-> GLU    12 HN   - GLU     12 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   267-> GLU    12 HA   - GLU     12 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   268-> GLU    12 HA   - GLU     12 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   269-> GLU    12 HA   - TRP     13 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   275-> TRP    13 HN   - TRP     13 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   276-> TRP    13 HN   - TRP     13 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   277-> TRP    13 HN   - TRP     13 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   327-> ASP    14 HN   - ASP     14 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   328-> ASP    14 HN   - ASP     14 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   329-> ASP    14 HN   - ASP     14 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   333-> ASP    14 HA   - ALA     15 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   343-> ALA    15 HN   - ALA     15 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   344-> ALA    15 HN   - ALA     15 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   347-> ALA    15 HA   - ALA     16 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   352-> ALA    16 HN   - ALA     16 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   353-> ALA    16 HN   - ALA     16 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   356-> ALA    16 HA   - LYS     17 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   370-> LYS    17 HN   - LYS     17 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   371-> LYS    17 HN   - LYS     17 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   372-> LYS    17 HN   - LYS     17 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   377-> LYS    17 HA   - LYS     17 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   378-> LYS    17 HA   - LYS     17 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   379-> LYS    17 HA   - ALA     18 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   395-> ALA    18 HN   - ALA     18 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   396-> ALA    18 HN   - ALA     18 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   398-> ALA    18 HA   - GLN     19 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   408-> GLN    19 HN   - GLN     19 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   412-> GLN    19 HN   - GLY     20 HA#   1.80  5.00 	 # NoRestrctn S [2.00 3.55] -- sequential
   414-> GLN    19 HA   - GLN     19 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   415-> GLN    19 HA   - GLN     19 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   416-> GLN    19 HA   - GLY     20 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   417-> GLN    19 HG2  - GLN     19 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
   418-> GLN    19 HG2  - GLN     19 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
   419-> GLN    19 HG1  - GLN     19 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
   420-> GLN    19 HG1  - GLN     19 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
   423-> GLY    20 HN   - GLY     20 HA2   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
   424-> GLY    20 HN   - GLY     20 HA1   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
   427-> GLY    20 HA2  - ARG     21 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   428-> GLY    20 HA1  - ARG     21 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   431-> ARG    21 HN   - ARG     21 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   432-> ARG    21 HN   - ARG     21 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   445-> ARG    21 HB2  - ARG     21 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   446-> ARG    21 HB1  - ARG     21 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   471-> PHE    22 HN   - PHE     22 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   472-> PHE    22 HN   - PHE     22 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   480-> GLU    23 HN   - GLU     23 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   481-> GLU    23 HN   - GLU     23 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   484-> GLU    23 HA   - GLU     23 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   485-> GLU    23 HA   - GLU     23 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   490-> GLY    24 HA2  - SER     25 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   491-> GLY    24 HA1  - SER     25 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   502-> SER    25 HN   - SER     25 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   503-> SER    25 HN   - SER     25 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   509-> ALA    26 HN   - ALA     26 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   510-> ALA    26 HN   - ALA     26 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   512-> ALA    26 HA   - VAL     27 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   520-> VAL    27 HN   - VAL     27 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   526-> VAL    27 HA   - VAL     27 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   527-> VAL    27 HA   - VAL     27 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   528-> VAL    27 HA   - ASP     28 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   537-> ASP    28 HN   - ASP     28 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   538-> ASP    28 HN   - ASP     28 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   539-> ASP    28 HN   - ASP     28 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   548-> LEU    29 HN   - LEU     29 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   549-> LEU    29 HN   - LEU     29 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   550-> LEU    29 HN   - LEU     29 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   555-> LEU    29 HA   - LEU     29 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   558-> LEU    29 HA   - ALA     30 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   560-> LEU    29 HB2  - LEU     29 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   561-> LEU    29 HB2  - LEU     29 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   562-> LEU    29 HB1  - LEU     29 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   563-> LEU    29 HB1  - LEU     29 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   565-> ALA    30 HN   - ALA     30 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   566-> ALA    30 HN   - ALA     30 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   569-> ALA    30 HA   - ASP     31 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   574-> ASP    31 HN   - ASP     31 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   575-> ASP    31 HN   - ASP     31 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   578-> ASP    31 HA   - GLY     32 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   579-> GLY    32 HN   - GLY     32 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   580-> GLY    32 HN   - GLY     32 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   582-> GLY    32 HA2  - PHE     33 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   583-> GLY    32 HA1  - PHE     33 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   588-> PHE    33 HN   - PHE     33 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   589-> PHE    33 HN   - PHE     33 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   590-> PHE    33 HN   - PHE     33 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   595-> PHE    33 HB2  - PHE     33 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   596-> PHE    33 HB1  - PHE     33 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   601-> ILE    34 HN   - ILE     34 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   602-> ILE    34 HN   - ILE     34 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   608-> ILE    34 HA   - ILE     34 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   609-> ILE    34 HA   - ILE     34 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   610-> ILE    34 HA   - ILE     34 HG2#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   613-> ILE    34 HB   - ILE     34 HD1#  1.80  5.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   625-> HIS    35 HN   - HIS     35 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   626-> HIS    35 HN   - HIS     35 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   631-> HIS    35 HB2  - HIS     35 HD2   1.80  5.00 	 # NoRestrctn I [2.72 4.00] -- intra 
   632-> HIS    35 HB1  - HIS     35 HD2   1.80  5.00 	 # NoRestrctn I [2.72 4.00] -- intra 
   635-> LEU    36 HN   - LEU     36 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   636-> LEU    36 HN   - LEU     36 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   643-> LEU    36 HA   - LEU     36 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   647-> LEU    36 HB2  - LEU     36 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   648-> LEU    36 HB2  - LEU     36 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   649-> LEU    36 HB1  - LEU     36 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   650-> LEU    36 HB1  - LEU     36 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   657-> SER    37 HN   - SER     37 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   658-> SER    37 HN   - SER     37 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   659-> SER    37 HN   - SER     37 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   677-> ALA    38 HN   - ALA     38 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   678-> ALA    38 HN   - ALA     38 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   682-> ALA    38 HA   - GLY     39 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   688-> GLY    39 HN   - GLY     39 HA2   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
   689-> GLY    39 HN   - GLY     39 HA1   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
   691-> GLY    39 HA2  - GLU     40 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   692-> GLY    39 HA1  - GLU     40 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   700-> GLU    40 HN   - GLU     40 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   703-> GLU    40 HA   - GLU     40 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   704-> GLU    40 HA   - GLN     41 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   710-> GLN    41 HN   - GLN     41 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   711-> GLN    41 HN   - GLN     41 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   717-> GLN    41 HA   - GLN     41 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   718-> GLN    41 HA   - GLN     41 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   719-> GLN    41 HA   - ALA     42 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   721-> GLN    41 HG2  - GLN     41 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
   722-> GLN    41 HG2  - GLN     41 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
   723-> GLN    41 HG1  - GLN     41 HE21  1.80  5.00 	 # NoRestrctn I [2.00 3.99] -- intra 
   724-> GLN    41 HG1  - GLN     41 HE22  1.80  5.00 	 # NoRestrctn I [3.46 4.15] -- intra 
   727-> ALA    42 HN   - ALA     42 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   728-> ALA    42 HN   - ALA     42 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   730-> ALA    42 HA   - GLN     43 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   740-> GLN    43 HN   - GLN     43 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   741-> GLN    43 HN   - GLN     43 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   745-> GLN    43 HA   - GLN     43 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   747-> GLN    43 HA   - GLU     44 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   754-> GLN    43 HG#  - GLN     43 HE21  1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   755-> GLN    43 HG#  - GLN     43 HE22  1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   756-> GLN    43 HG#  - GLN     43 HE21  1.80  5.00 	 # Duplicated ( 754)
   757-> GLN    43 HG#  - GLN     43 HE22  1.80  5.00 	 # Duplicated ( 755)
   771-> GLU    44 HN   - GLU     44 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   775-> GLU    44 HA   - GLU     44 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   778-> THR    45 HN   - THR     45 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   783-> THR    45 HA   - THR     45 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   784-> THR    45 HA   - ALA     46 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   796-> ALA    46 HN   - ALA     46 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   797-> ALA    46 HN   - ALA     46 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   805-> ALA    47 HN   - ALA     47 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   806-> ALA    47 HN   - ALA     47 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   808-> ALA    47 HA   - LYS     48 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   811-> LYS    48 HN   - LYS     48 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   815-> LYS    48 HA   - LYS     48 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   816-> LYS    48 HA   - LYS     48 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   818-> LYS    48 HA   - TRP     49 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   833-> TRP    49 HN   - TRP     49 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   834-> TRP    49 HN   - TRP     49 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   835-> TRP    49 HN   - TRP     49 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   841-> TRP    49 HA   - PHE     50 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   854-> PHE    50 HN   - PHE     50 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   855-> PHE    50 HN   - PHE     50 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   856-> PHE    50 HN   - PHE     50 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   865-> PHE    50 HB2  - PHE     50 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   866-> PHE    50 HB1  - PHE     50 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
   875-> ARG    51 HN   - ARG     51 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   876-> ARG    51 HN   - ARG     51 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   879-> ARG    51 HA   - ARG     51 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   882-> ARG    51 HB2  - ARG     51 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   883-> ARG    51 HB1  - ARG     51 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   886-> GLY    52 HN   - GLY     52 HA2   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
   887-> GLY    52 HN   - GLY     52 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   890-> GLY    52 HA2  - GLN     53 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   891-> GLY    52 HA1  - GLN     53 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   892-> GLN    53 HG#  - GLN     53 HE21  1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   893-> GLN    53 HG#  - GLN     53 HE22  1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   896-> GLN    53 HN   - GLN     53 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   897-> GLN    53 HN   - GLN     53 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   898-> GLN    53 HN   - GLN     53 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   902-> GLN    53 HA   - GLN     53 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   909-> ALA    54 HN   - ALA     54 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   910-> ALA    54 HN   - ALA     54 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
   913-> ALA    54 HA   - ASN     55 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   922-> ASN    55 HN   - ASN     55 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   923-> ASN    55 HN   - ASN     55 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   928-> ASN    55 HB2  - ASN     55 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   930-> ASN    55 HB1  - ASN     55 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   933-> LEU    56 HN   - LEU     56 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   935-> LEU    56 HN   - LEU     56 HB1   2.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   941-> LEU    56 HB2  - LEU     56 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   942-> LEU    56 HB2  - LEU     56 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   943-> LEU    56 HB1  - LEU     56 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   948-> VAL    57 HN   - VAL     57 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   949-> VAL    57 HN   - VAL     57 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   952-> VAL    57 HA   - VAL     57 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   953-> VAL    57 HA   - VAL     57 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   967-> LEU    58 HN   - LEU     58 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   968-> LEU    58 HN   - LEU     58 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   969-> LEU    58 HN   - LEU     58 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   974-> LEU    58 HA   - LEU     58 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   978-> LEU    58 HB2  - LEU     58 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   979-> LEU    58 HB1  - LEU     58 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   985-> LEU    59 HN   - LEU     59 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   986-> LEU    59 HN   - LEU     59 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   987-> LEU    59 HN   - LEU     59 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   991-> LEU    59 HA   - LEU     59 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   993-> LEU    59 HA   - ALA     60 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   996-> LEU    59 HB2  - LEU     59 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   997-> LEU    59 HB2  - LEU     59 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   998-> LEU    59 HB1  - LEU     59 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   999-> LEU    59 HB1  - LEU     59 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1010-> ALA    60 HN   - ALA     60 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1011-> ALA    60 HN   - ALA     60 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1015-> ALA    60 HA   - VAL     61 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1021-> VAL    61 HN   - VAL     61 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1025-> VAL    61 HA   - VAL     61 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1026-> VAL    61 HA   - VAL     61 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1045-> GLU    62 HN   - GLU     62 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1052-> ALA    63 HN   - ALA     63 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1053-> ALA    63 HN   - ALA     63 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1063-> GLU    64 HN   - GLU     64 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1064-> GLU    64 HN   - GLU     64 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1065-> GLU    64 HN   - GLU     64 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1069-> GLU    64 HA   - GLU     64 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1070-> GLU    64 HA   - GLU     64 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1075-> PRO    65 HA   - LEU     66 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1079-> LEU    66 HN   - LEU     66 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1080-> LEU    66 HN   - LEU     66 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1081-> LEU    66 HN   - LEU     66 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1086-> LEU    66 HA   - LEU     66 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1089-> LEU    66 HA   - GLY     67 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1090-> LEU    66 HB2  - LEU     66 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1091-> LEU    66 HB2  - LEU     66 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1092-> LEU    66 HB1  - LEU     66 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1093-> LEU    66 HB1  - LEU     66 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1098-> GLY    67 HN   - GLY     67 HA2   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
  1099-> GLY    67 HN   - GLY     67 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
  1106-> GLU    68 HN   - GLU     68 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1110-> GLU    68 HA   - GLU     68 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1111-> GLU    68 HA   - ASP     69 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1116-> ASP    69 HN   - ASP     69 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1117-> ASP    69 HN   - ASP     69 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1118-> ASP    69 HN   - ASP     69 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1121-> ASP    69 HA   - LEU     70 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1128-> LEU    70 HN   - LEU     70 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1129-> LEU    70 HN   - LEU     70 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1130-> LEU    70 HN   - LEU     70 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1136-> LEU    70 HA   - LEU     70 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1138-> LEU    70 HA   - LYS     71 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1141-> LEU    70 HB2  - LEU     70 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1142-> LEU    70 HB2  - LEU     70 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1143-> LEU    70 HB1  - LEU     70 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1144-> LEU    70 HB1  - LEU     70 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1159-> LYS    71 HG#  - LYS     71 HE2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1163-> LYS    71 HN   - LYS     71 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1164-> LYS    71 HN   - LYS     71 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1165-> LYS    71 HN   - LYS     71 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1170-> LYS    71 HA   - LYS     71 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1173-> LYS    71 HB2  - LYS     71 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1174-> LYS    71 HB1  - LYS     71 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1179-> TRP    72 HN   - TRP     72 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1180-> TRP    72 HN   - TRP     72 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1181-> TRP    72 HN   - TRP     72 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1203-> GLU    73 HN   - GLU     73 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1204-> GLU    73 HN   - GLU     73 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1208-> GLU    73 HA   - GLU     73 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1209-> GLU    73 HA   - GLU     73 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1210-> GLU    73 HA   - ALA     74 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1213-> ALA    74 HN   - ALA     74 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1214-> ALA    74 HN   - ALA     74 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1215-> ALA    74 HA   - SER     75 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1220-> SER    75 HN   - SER     75 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1221-> SER    75 HN   - SER     75 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1222-> SER    75 HN   - SER     75 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1225-> ARG    76 HB#  - ARG     76 HD#   1.80  5.00 	 # NoRestrctn I [2.53 3.73] -- intra 
  1226-> ARG    76 HA   - ARG     76 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1228-> GLY    78 HN   - GLY     78 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
  1229-> GLY    78 HN   - GLY     78 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
  1232-> GLY    78 HA2  - ALA     79 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1233-> GLY    78 HA1  - ALA     79 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1234-> ALA    79 HN   - ALA     79 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1235-> ALA    79 HN   - ALA     79 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1237-> ALA    79 HA   - ARG     80 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1242-> ARG    80 HN   - ARG     80 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1243-> ARG    80 HN   - ARG     80 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1244-> ARG    80 HN   - ARG     80 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1246-> ARG    80 HA   - ARG     80 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1248-> ARG    80 HB2  - ARG     80 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1249-> ARG    80 HB1  - ARG     80 HD#   1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1255-> PHE    81 HN   - PHE     81 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1256-> PHE    81 HN   - PHE     81 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1257-> PHE    81 HN   - PHE     81 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1259-> PHE    81 HA   - PRO     82 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1260-> PHE    81 HA   - PRO     82 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1261-> PHE    81 HB2  - PHE     81 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1262-> PHE    81 HB1  - PHE     81 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1267-> HIS    83 HN   - HIS     83 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1268-> HIS    83 HN   - HIS     83 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1269-> HIS    83 HN   - HIS     83 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1276-> LEU    84 HN   - LEU     84 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1277-> LEU    84 HN   - LEU     84 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1278-> LEU    84 HN   - LEU     84 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1281-> LEU    84 HA   - LEU     84 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1282-> LEU    84 HA   - LEU     84 HD##  1.80  5.00 	 # NoRestrctn I [2.46 4.44] -- intra 
  1286-> LEU    84 HB#  - LEU     84 HD##  1.80  5.00 	 # NoRestrctn I [2.57 2.89] -- intra 
  1300-> TYR    85 HN   - TYR     85 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1301-> TYR    85 HN   - TYR     85 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1302-> TYR    85 HN   - TYR     85 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1306-> TYR    85 HB2  - TYR     85 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1307-> TYR    85 HB1  - TYR     85 HD#   1.80  5.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1309-> ARG    86 HN   - ARG     86 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1312-> ARG    86 HA   - PRO     87 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1313-> ARG    86 HA   - PRO     87 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1327-> LEU    88 HN   - LEU     88 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1328-> LEU    88 HN   - LEU     88 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1329-> LEU    88 HN   - LEU     88 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1332-> LEU    88 HA   - LEU     88 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1336-> LEU    88 HB2  - LEU     88 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1337-> LEU    88 HB2  - LEU     88 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1338-> LEU    88 HB1  - LEU     88 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1339-> LEU    88 HB1  - LEU     88 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1352-> LEU    89 HN   - LEU     89 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1353-> LEU    89 HN   - LEU     89 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1361-> LEU    89 HA   - LEU     89 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1368-> VAL    90 HN   - VAL     90 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1373-> VAL    90 HA   - VAL     90 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1374-> VAL    90 HA   - VAL     90 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1375-> VAL    90 HA   - SER     91 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1382-> SER    91 HN   - SER     91 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1383-> SER    91 HN   - SER     91 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1384-> SER    91 HN   - SER     91 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1387-> GLU    92 HN   - GLU     92 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1388-> GLU    92 HN   - GLU     92 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1389-> GLU    92 HN   - GLU     92 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1391-> GLU    92 HA   - GLU     92 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1392-> GLU    92 HA   - VAL     93 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1394-> VAL    93 HN   - VAL     93 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1399-> VAL    93 HA   - VAL     93 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1400-> VAL    93 HA   - VAL     93 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1409-> THR    94 HN   - THR     94 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1413-> THR    94 HA   - THR     94 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1414-> THR    94 HA   - ARG     95 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1417-> ARG    95 HN   - ARG     95 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1420-> ARG    95 HA   - ARG     95 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1421-> ARG    95 HA   - ARG     95 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1424-> ARG    95 HB#  - ARG     95 HD#   1.80  5.00 	 # NoRestrctn I [2.53 3.73] -- intra 
  1430-> GLU    96 HN   - GLU     96 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1437-> ALA    97 HN   - ALA     97 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1438-> ALA    97 HN   - ALA     97 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1439-> ALA    97 HA   - ASP     98 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1441-> ASP    98 HN   - ASP     98 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1442-> ASP    98 HN   - ASP     98 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1443-> ASP    98 HN   - ASP     98 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1448-> LEU    99 HN   - LEU     99 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1449-> LEU    99 HN   - LEU     99 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1450-> LEU    99 HN   - LEU     99 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1455-> LEU    99 HA   - LEU     99 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1458-> LEU    99 HB2  - LEU     99 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1459-> LEU    99 HB1  - LEU     99 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1460-> LEU    99 HB1  - LEU     99 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1464-> ASP   100 HN   - ASP    100 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1465-> ASP   100 HN   - ASP    100 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1466-> ASP   100 HN   - ASP    100 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1471-> LEU   101 HN   - LEU    101 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1472-> LEU   101 HN   - LEU    101 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1473-> LEU   101 HN   - LEU    101 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1478-> LEU   101 HA   - LEU    101 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1481-> LEU   101 HB2  - LEU    101 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1482-> LEU   101 HB1  - LEU    101 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1483-> LEU   101 HB1  - LEU    101 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1498-> ASP   102 HN   - ASP    102 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1499-> ASP   102 HN   - ASP    102 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1500-> ASP   102 HN   - ASP    102 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1511-> ALA   103 HN   - ALA    103 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1512-> ALA   103 HN   - ALA    103 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1515-> ALA   103 HA   - ASP    104 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1518-> ASP   104 HN   - ASP    104 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1519-> ASP   104 HN   - ASP    104 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1520-> ASP   104 HN   - ASP    104 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1522-> ASP   104 HN   - GLY    105 HA2   1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1523-> ASP   104 HN   - GLY    105 HA1   1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1533-> GLY   105 HN   - GLY    105 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
  1534-> GLY   105 HN   - GLY    105 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
  1537-> GLY   105 HA2  - VAL    106 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1538-> GLY   105 HA1  - VAL    106 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1539-> VAL   106 HN   - VAL    106 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1544-> VAL   106 HA   - VAL    106 HG1#  1.80  5.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1545-> VAL   106 HA   - VAL    106 HG2#  1.80  5.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1546-> VAL   106 HA   - PRO    107 HD2   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1547-> VAL   106 HA   - PRO    107 HD1   1.80  5.00 	 # NoRestrctn S [2.00 3.95] -- sequential
  1555-> GLN   108 HN   - GLN    108 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1556-> GLN   108 HN   - GLN    108 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1559-> GLN   108 HA   - GLN    108 HG#   1.80  5.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1565-> GLN   108 HG#  - GLN    108 HE21  1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1566-> GLN   108 HG#  - GLN    108 HE22  1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1567-> LEU   109 HN   - LEU    109 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1568-> LEU   109 HN   - LEU    109 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1574-> LEU   109 HA   - LEU    109 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1577-> LEU   109 HA   - GLY    110 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1597-> GLY   110 HN   - GLY    110 HA2   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
  1598-> GLY   110 HN   - GLY    110 HA1   1.80  3.50 	 # NoRestrctn I [2.00 2.99] -- intra 
  1601-> GLY   110 HA2  - ASP    111 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1602-> GLY   110 HA1  - ASP    111 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1605-> ASP   111 HN   - ASP    111 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1606-> ASP   111 HN   - ASP    111 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1607-> ASP   111 HN   - ASP    111 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1609-> ASP   111 HA   - HIS    112 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1612-> HIS   112 HN   - HIS    112 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1613-> HIS   112 HN   - HIS    112 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1614-> HIS   112 HN   - HIS    112 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1618-> HIS   112 HA   - LEU    113 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1619-> HIS   112 HB2  - HIS    112 HD2   1.80  5.00 	 # NoRestrctn I [2.72 4.00] -- intra 
  1620-> HIS   112 HB1  - HIS    112 HD2   1.80  5.00 	 # NoRestrctn I [2.72 4.00] -- intra 
  1623-> LEU   113 HN   - LEU    113 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1624-> LEU   113 HN   - LEU    113 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1625-> LEU   113 HN   - LEU    113 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1630-> LEU   113 HA   - LEU    113 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1633-> LEU   113 HB2  - LEU    113 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1634-> LEU   113 HB2  - LEU    113 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1635-> LEU   113 HB1  - LEU    113 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1636-> LEU   113 HB1  - LEU    113 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1640-> ALA   114 HN   - ALA    114 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1641-> ALA   114 HN   - ALA    114 HB#   1.80  5.00 	 # NoRestrctn I [2.66 3.68] -- intra 
  1642-> ALA   114 HA   - LEU    115 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1644-> LEU   115 HN   - LEU    115 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1645-> LEU   115 HN   - LEU    115 HB#   1.80  5.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1648-> LEU   115 HA   - LEU    115 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1651-> LEU   115 HB2  - LEU    115 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1652-> LEU   115 HB2  - LEU    115 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1653-> LEU   115 HB1  - LEU    115 HD1#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1654-> LEU   115 HB1  - LEU    115 HD2#  1.80  5.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1656-> GLU   116 HN   - GLU    116 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1658-> GLU   116 HA   - GLU    116 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1659-> GLU   116 HA   - GLU    116 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1672-> ALA    47 HN   - VAL    106 HG1#  1.80  5.00 	 # Duplicated (1662)
 ====== TOTAL ======:  476

table of distance constraints violations


  Residual Violations greater than 0.10 

    3-> THR      2 HB   - ALA     63 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  0.04  0.00  0.00  0.00  0.15  0.05  0.00 -   3 [ 0.04 ..  0.15]
    5-> THR      2 HG2* - TRP     72 HZ2  [ 1.80  5.00]  0.00  0.03  0.00  0.00  0.00  0.00  0.00  0.01  0.04  0.00  0.00  0.01  0.00  1.65  0.02  0.00  0.05  0.00  0.00  0.00 -   7 [ 0.01 ..  1.65]
   17-> LEU      3 HB2  - TYR      5 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  0.00  0.00  0.00  0.00  0.10  0.00  0.00 -   1 [ 0.10 ..  0.10]
   19-> LEU      3 HG   - TYR      5 HE*  [ 1.80  5.00]  0.06  0.08  0.13  0.02  0.06  0.00  0.07  0.06  0.04  0.04  0.12  0.07  0.03  0.00  0.00  0.00  0.03  0.02  0.00  0.07 -  16 [ 0.00 ..  0.13]
   40-> ILE      4 HB   - TYR      5 HD*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.02  0.00  0.00  0.05  0.00  0.00  0.04  0.00  0.00  0.00  0.07  0.44  0.00  0.00  0.05  0.00 -   7 [ 0.00 ..  0.44]
  124-> LYS      6 HG*  - ILE     34 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  0.10  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.10 ..  0.10]
  129-> LYS      6 HE2  - PHE     22 HD*  [ 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  0.13  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.13 ..  0.13]
  130-> LYS      6 HE3  - PHE     22 HD*  [ 1.80  5.00]  0.00  0.04  0.00  0.00  0.00  0.00  0.00  0.03  0.00  0.00  0.00  0.04  0.00  0.03  0.00  0.54  0.00  0.00  0.00  0.00 -   5 [ 0.03 ..  0.54]
  170-> ILE      7 HD1* - PHE     50 HB*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.02  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.02 ..  0.11]
  248-> ARG     10 HD3  - TRP     13 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  0.00  0.12  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.12 ..  0.12]
  294-> TRP     13 HD1  - LYS     17 HD*  [ 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  0.33  0.00  0.00 -   2 [ 0.12 ..  0.33]
  295-> TRP     13 HD1  - LYS     17 HE2  [ 1.80  5.00]  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  0.00  0.00  0.02  0.00  0.00 -   2 [ 0.02 ..  0.14]
  308-> TRP     13 HZ2  - LYS     17 HD*  [ 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  0.13  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.13 ..  0.13]
  402-> ALA     18 HB*  - GLN     19 HG3  [ 1.80  5.00]  0.00  0.13  0.00  0.00  0.00  0.00  0.07  0.00  0.00  0.08  0.10  0.00  0.00  0.00  0.10  0.08  0.00  0.00  0.00  0.00 -   6 [ 0.07 ..  0.13]
  405-> GLN     19 HB*  - ARG     21 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.18  0.00  0.00  0.13  0.11  0.00  0.00  0.00  0.10  0.13  0.00  0.00  0.00  0.00 -   5 [ 0.10 ..  0.18]
  421-> GLN     19 HG2  - ARG     21 HN   [ 1.80  5.00]  0.18  0.00  0.17  0.06  0.19  0.16  0.00  0.00  0.13  0.00  0.00  0.25  0.24  0.26  0.00  0.00  0.17  0.16  0.12  0.13 -  13 [ 0.06 ..  0.26]
  444-> ARG     21 HA   - SER     91 HN   [ 1.80  5.00]  0.04  0.00  0.01  0.02  0.06  0.05  0.03  0.04  0.09  0.07  0.05  0.06  0.11  0.07  0.11  0.10  0.06  0.01  0.14  0.05 -  19 [ 0.01 ..  0.14]
  459-> PHE     22 HD*  - ILE     34 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  0.00  0.00  0.00  0.00  0.27  0.00  0.00  0.00  0.00 -   1 [ 0.27 ..  0.27]
  467-> PHE     22 HB*  - LEU     88 HB2  [ 1.80  5.00]  0.65  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  0.07  0.00  0.00 -   2 [ 0.07 ..  0.65]
  469-> PHE     22 HB*  - LEU     88 HD2* [ 1.80  5.00]  0.34  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  0.00  0.00 -   1 [ 0.34 ..  0.34]
  488-> GLU     23 HA   - PRO     87 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  0.13  0.05  0.00  0.00  0.00  0.00 -   2 [ 0.05 ..  0.13]
  489-> GLU     23 HA   - LEU     88 HN   [ 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  0.13  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.13 ..  0.13]
  536-> VAL     27 HG1* - HIS     35 HD2  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.50  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.50 ..  0.50]
  542-> ASP     28 HA   - PHE     33 HN   [ 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  0.00  0.11  0.00  0.00  0.00 -   1 [ 0.11 ..  0.11]
  543-> ASP     28 HA   - HIS     35 HD2  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.91  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 [ 0.91 ..  0.91]
  624-> ILE     34 HD1* - LEU     88 HB3  [ 1.80  5.00]  0.00  0.10  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  0.00 -   1 [ 0.10 ..  0.10]
  627-> HIS     35 HN   - HIS     35 HD2  [ 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  0.00  0.00  0.00  0.25  0.00 -   1 [ 0.25 ..  0.25]
  630-> HIS     35 HA   - HIS     83 HD2  [ 1.80  5.00]  1.08  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  0.94  0.91  0.00 -   3 [ 0.91 ..  1.08]
  642-> LEU     36 HN   - HIS     83 HD2  [ 1.80  5.00]  0.93  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.19  0.00  0.00  0.00  0.75  0.77  0.00 -   4 [ 0.19 ..  0.93]
  684-> ALA     38 HB*  - GLU     40 HN   [ 1.80  5.00]  0.00  0.00  0.02  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.12  0.00  0.00  0.05  0.00  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.02 ..  0.12]
  762-> GLN     43 HE22 - GLN    108 HA   [ 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  0.00  0.00  0.70  0.00  0.00 -   1 [ 0.70 ..  0.70]
  764-> GLN     43 HE21 - LEU    109 HB*  [ 1.80  5.00]  0.03  0.00  0.00  0.00  0.00  0.00  0.00  0.21  0.00  0.00  0.03  0.06  0.00  0.00  0.00  0.01  0.00  0.00  0.00  0.00 -   6 [ 0.00 ..  0.21]
  766-> GLN     43 HE22 - LEU    109 HD1* [ 1.80  5.00]  0.00  0.00  0.00  0.08  0.03  0.02  0.06  0.00  0.12  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01 -   6 [ 0.01 ..  0.12]
  791-> THR     45 HG2* - TRP     49 HA   [ 1.80  5.00]  0.09  0.07  0.24  0.05  0.00  0.00  0.00  0.02  0.05  0.05  0.00  0.02  0.02  0.10  0.00  0.02  0.04  0.00  0.03  0.09 -  14 [ 0.02 ..  0.24]
  863-> PHE     50 HA   - GLN     53 HE21 [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.37  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 [ 0.37 ..  0.37]
  873-> ARG     51 HD*  - GLY     52 HN   [ 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  0.01  0.00  0.12  0.00  0.00 -   2 [ 0.01 ..  0.12]
  877-> ARG     51 HN   - ARG     51 HB3  [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.12  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.10 ..  0.12]
  901-> GLN     53 HN   - LEU     56 HD2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.09  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11  0.00  0.00  0.00  0.00 -   2 [ 0.09 ..  0.11]
  903-> GLN     53 HA   - ALA     54 HN   [ 1.80  2.90]  0.45  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.06  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 ..  0.45]
  912-> ALA     54 HN   - LEU     56 HD2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.13  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 ..  0.13]
  924-> ASN     55 HN   - LEU     56 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.29  0.00  0.02  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.02 ..  0.29]
  934-> LEU     56 HN   - LEU     56 HB2  [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.05  0.00  0.00  0.00  0.00  0.00  0.18  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.05 ..  0.18]
 1067-> GLU     64 HN   - PRO     65 HD2  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.03  0.06  0.00  0.00  0.00  0.00  0.00  0.00  0.19  0.00  0.00 -   4 [ 0.00 ..  0.19]
 1077-> PRO     65 HD2  - LEU     66 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  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  0.09  0.00  0.00 -   2 [ 0.09 ..  0.26]
 1078-> PRO     65 HD3  - LEU     66 HN   [ 1.80  5.00]  0.00  0.03  0.00  0.04  0.00  0.00  0.00  0.00  0.11  0.20  0.00  0.00  0.00  0.05  0.00  0.02  0.00  0.27  0.00  0.00 -   7 [ 0.02 ..  0.27]
 1085-> LEU     66 HN   - GLY     67 HN   [ 1.80  3.50]  0.13  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.06  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.12  0.00  0.00  0.00 -   3 [ 0.06 ..  0.13]
 1096-> LEU     66 HD1* - ASP     69 HN   [ 1.80  5.00]  0.00  0.00  0.29  0.00  0.03  0.00  0.00  0.00  0.14  0.07  0.00  0.53  0.09  0.10  0.24  0.00  0.00  0.00  0.41  0.18 -  10 [ 0.03 ..  0.53]
 1107-> GLU     68 HN   - GLU     68 HB2  [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11 -   2 [ 0.01 ..  0.11]
 1120-> ASP     69 HN   - LEU     84 HD*  [ 1.80  5.00]  0.00  0.00  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.09  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.02  0.00  0.00 -   5 [ 0.00 ..  0.10]
 1158-> LEU     70 HD1* - LEU     84 HD2* [ 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  0.00  0.00  0.00  0.14  0.00 -   1 [ 0.14 ..  0.14]
 1295-> LEU     84 HD2* - ARG     86 HG*  [ 1.80  5.00]  0.00  0.00  0.01  0.00  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  0.05  0.02  0.00 -   4 [ 0.01 ..  0.12]
 1296-> LEU     84 HD*  - ARG     86 HE   [ 1.80  5.00]  0.00  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.00  0.07  0.00  0.00  0.00  0.04  0.00  0.00  0.00  0.09  0.10  0.10 -   6 [ 0.04 ..  0.10]
 1311-> ARG     86 HN   - ARG     86 HG3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.11 ..  0.11]
 1349-> LEU     89 HB*  - GLU     92 HN   [ 1.80  3.50]  0.00  0.21  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  0.00 -   1 [ 0.21 ..  0.21]
 1369-> VAL     90 HN   - VAL     90 HB   [ 1.80  3.50]  0.00  0.06  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  0.15  0.00  0.00 -   2 [ 0.06 ..  0.15]
 1376-> VAL     90 HA   - VAL     93 HB   [ 1.80  5.00]  0.00  0.46  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.46 ..  0.46]
 1426-> ARG     95 HB*  - GLU     96 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.09  0.11  0.00  0.03  0.00  0.00  0.06  0.00  0.00  0.00  0.00  0.00 -   4 [ 0.03 ..  0.11]
 1429-> ARG     95 HG3  - GLU     96 HN   [ 1.80  5.00]  0.00  0.00  0.10  0.00  0.06  0.00  0.00  0.03  0.00  0.00  0.00  0.00  0.00  0.02  0.00  0.04  0.00  0.02  0.03  0.01 -  10 [ 0.00 ..  0.10]
 1463-> LEU     99 HD2* - ASP    100 HN   [ 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  0.13  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.13 ..  0.13]
 1488-> LEU    101 HD1* - GLY    105 HN   [ 1.80  5.00]  0.00  0.00  0.05  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.03  0.00  0.18  0.04  0.00 -   4 [ 0.03 ..  0.18]
 1489-> LEU    101 HD1* - GLY    105 HA2  [ 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  0.12  0.04  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.04 ..  0.12]
 1491-> LEU    101 HD2* - PRO    107 HA   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.13  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.27  0.00  0.00 -   2 [ 0.13 ..  0.27]
 1492-> LEU    101 HD2* - PRO    107 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  0.17  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.17 ..  0.17]
 1493-> LEU    101 HD2* - PRO    107 HG2  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.59  0.00  0.00  0.00  0.00  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.10 ..  0.59]
 1494-> LEU    101 HD2* - PRO    107 HG3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.88  0.00  0.00  0.00  0.00  0.00  0.95  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.88 ..  0.95]
 1495-> LEU    101 HD1* - PRO    107 HD*  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.04  0.00  0.00  0.00  0.00  0.00  0.27  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.04 ..  0.27]
 1497-> LEU    101 HD2* - GLN    108 HN   [ 1.80  5.00]  0.05  0.00  0.10  0.09  0.07  0.07  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 -   6 [ 0.05 ..  0.10]
 1503-> ASP    102 HN   - VAL    106 HN   [ 1.80  3.50]  0.00  0.00  0.01  0.00  0.06  0.00  0.02  0.00  0.00  0.00  0.00  0.00  0.12  0.00  0.12  0.00  0.00  0.09  0.00  0.00 -   7 [ 0.00 ..  0.12]
 1504-> ASP    102 HN   - GLN    108 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  0.00  0.00  0.02  0.17  0.09  0.00  0.10  0.00  0.00  0.00 -   4 [ 0.02 ..  0.17]
 1505-> ASP    102 HN   - GLN    108 HE21 [ 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  0.09  0.03  0.00  0.00  0.25  0.00  0.06 -   4 [ 0.03 ..  0.25]
 1510-> ASP    102 HB*  - ASP    104 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.24  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 [ 0.24 ..  0.24]
 1525-> ASP    104 HN   - VAL    106 HB   [ 1.80  5.00]  0.07  0.00  0.00  0.00  0.01  0.00  0.02  0.00  0.00  0.00  0.00  0.00  0.00  1.46  2.04  0.00  0.00  0.04  0.00  0.00 -   7 [ 0.00 ..  2.04]
 1526-> ASP    104 HN   - VAL    106 HG2* [ 1.80  5.00]  0.00  0.00  0.00  0.02  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.01 ..  0.11]
 1531-> ASP    104 HB2  - VAL    106 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  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.11 ..  0.11]
 1548-> VAL    106 HB   - GLN    108 HE21 [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.05  0.00  0.00  0.00  0.00  0.00  0.69  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.05 ..  0.69]
 1549-> VAL    106 HB   - GLN    108 HE22 [ 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  0.65  0.00  0.00  0.00  0.00  0.03  0.00  0.00 -   2 [ 0.03 ..  0.65]
 1553-> VAL    106 HG1* - GLN    108 HE22 [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.28  0.00  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.01 ..  0.28]
 1554-> VAL    106 HG1* - LEU    109 HD1* [ 1.80  5.00]  0.01  0.01  0.00  0.00  0.00  0.00  0.00  0.10  0.00  0.00  0.07  0.02  0.00  0.08  0.00  0.00  0.00  0.08  0.00  0.00 -   8 [ 0.00 ..  0.10]
 1560-> GLN    108 HA   - GLN    108 HE21 [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.12  0.12  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.06  0.00  0.00 -   3 [ 0.06 ..  0.12]
 1561-> GLN    108 HA   - LEU    109 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  0.11  0.00  0.00  0.00  0.00  0.21  0.00  0.00 -   2 [ 0.11 ..  0.21]
 1562-> GLN    108 HA   - LEU    109 HD1* [ 1.80  5.00]  0.01  0.00  0.00  0.00  0.00  0.00  0.10  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 [ 0.01 ..  0.10]
 1586-> LEU    109 HB2  - LEU    113 HD2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.13  0.00  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.00  0.13  0.11  0.00  0.37  0.00 -   5 [ 0.10 ..  0.37]
 1587-> LEU    109 HB3  - LEU    113 HD1* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.09  0.00  0.00  0.00  0.25  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.09 ..  0.25]
 1590-> LEU    109 HD1* - HIS    112 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.03  0.07  0.00  0.00  0.00  0.00  0.06  0.00  0.00  0.10  0.07  0.00  0.00  0.07  0.08  0.00  0.04 -   8 [ 0.03 ..  0.10]
 1591-> LEU    109 HD1* - HIS    112 HB2  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.15  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.15 ..  0.15]
 1592-> LEU    109 HD1* - HIS    112 HB3  [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.01  0.00  0.00  0.07  0.00  0.00  0.00  0.14  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01 -   5 [ 0.00 ..  0.14]
 1615-> HIS    112 HN   - HIS    112 HD2  [ 1.80  5.00]  0.00  0.00  0.00  0.12  0.00  0.17  0.00  0.00  0.16  0.18  0.20  0.00  0.00  0.21  0.00  0.07  0.17  0.21  0.00  0.00 -   9 [ 0.07 ..  0.21]
 1622-> HIS    112 HD2  - LEU    113 HD2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.01  0.00  0.11  0.00  0.00  0.00  0.00  0.00  0.27  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.01 ..  0.27]
 1637-> LEU    113 HB2  - ALA    114 HN   [ 1.80  3.50]  0.12  0.22  0.00  0.00  0.15  0.10  0.00  0.11  0.00  0.31  0.06  0.29  0.00  0.10  0.14  0.05  0.00  0.01  0.00  0.09 -  14 [ 0.00 ..  0.31]
 1638-> LEU    113 HB3  - ALA    114 HN   [ 1.80  3.50]  0.00  0.00  0.00  0.02  0.00  0.00  0.00  0.00  0.10  0.00  0.00  0.00  0.09  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   3 [ 0.02 ..  0.10]
 1665-> GLN     43 HE21 - ALA     46 HB*  [ 1.80  5.00]  0.04  0.06  0.08  0.00  0.00  0.00  0.00  0.00  0.12  0.00  0.05  0.09  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.00 -   7 [ 0.04 ..  0.12]
 1668-> GLY     52 HN   - LEU    101 HD2* [ 1.80  5.00]  0.00  0.00  0.03  0.00  0.00  0.11  0.02  0.00  0.00  0.00  0.05  0.28  0.00  0.04  0.00  0.00  0.00  0.00  0.00  0.00 -   7 [ 0.00 ..  0.28]
 1670-> GLN     53 HN   - LEU    101 HD2* [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.42  0.00  0.00  0.00  0.00  0.00  0.06  0.02  0.00  0.07  0.00  0.00  0.00  0.00 -   4 [ 0.02 ..  0.42]
 1700-> ALA     26 O    - ALA     30 HN   [ 1.50  2.30]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.10  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.05  0.00  0.00 -   3 [ 0.00 ..  0.10]
   -------------------------------------------  
       Number of Violations greater than 0.10               8     5     6     3     3     5     9     9    12     6     7     8    13    12     9     7     5    16     8     4
   -------------------------------------------  

        ----  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 Mod 19 Mod 20       Averages   
                      ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~     ~~~~~~~~~~~  
      0.1 - 0.2  ang:      3      2      4      3      3      5      5      5     10      3      6      3      7      8      7      4      5      7      3      4         4.85
      0.2 - 0.5  ang:      2      3      2      0      0      0      2      3      1      3      1      4      3      2      1      2      0      6      3      0         1.90
        > 0.5    ang:      3      0      0      0      0      0      2      1      1      0      0      1      3      2      1      1      0      3      2      0         1.00
        Total       :     41     33     33     42     36     38     39     52     51     31     41     46     47     50     38     38     36     48     34     33        40.35
 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  0.000        0.000
 Maximum Violation  :  1.076  0.459  0.294  0.125  0.194  0.173  0.882  0.907  0.504  0.310  0.202  0.533  0.954  1.650  2.041  0.541  0.166  0.939  0.913  0.180        2.041
    Max  Intra Viol :  0.030  0.058  0.019  0.125  0.047  0.173  0.048  0.122  0.161  0.176  0.202  0.081  0.095  0.207  0.095  0.073  0.166  0.214  0.249  0.112        0.249
    Max  Seque Viol :  0.455  0.222  0.103  0.051  0.153  0.097  0.113  0.107  0.289  0.310  0.100  0.287  0.266  0.100  0.141  0.442  0.122  0.265  0.075  0.088        0.455
    Max Medium Viol :  0.180  0.459  0.294  0.119  0.194  0.161  0.283  0.366  0.135  0.134  0.150  0.533  0.691  1.456  2.041  0.133  0.166  0.334  0.414  0.180        2.041
    Max   Long Viol :  1.076  0.101  0.102  0.101  0.073  0.105  0.882  0.907  0.504  0.088  0.106  0.280  0.954  1.650  0.128  0.541  0.107  0.939  0.913  0.066        1.650
 Average Violation  :  0.003  0.001  0.001  0.001  0.001  0.001  0.002  0.002  0.002  0.001  0.001  0.002  0.003  0.004  0.003  0.002  0.001  0.004  0.002  0.001      0.00191
    Avge Intra Viol :  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.001  0.001  0.000  0.001  0.000  0.000  0.001  0.001  0.000  0.001  0.001  0.000  0.000      0.00038
    Avge Seque Viol :  0.002  0.003  0.003  0.002  0.002  0.002  0.003  0.004  0.003  0.001  0.002  0.004  0.006  0.006  0.007  0.002  0.002  0.004  0.003  0.002      0.00306
    Avge Mediu Viol :  0.003  0.002  0.001  0.001  0.002  0.001  0.002  0.001  0.004  0.004  0.002  0.002  0.002  0.001  0.002  0.002  0.001  0.004  0.001  0.001      0.00193
    Avge  Long Viol :  0.009  0.001  0.001  0.002  0.001  0.001  0.006  0.004  0.002  0.001  0.001  0.002  0.005  0.007  0.002  0.003  0.001  0.008  0.005  0.001      0.00304
 RMS     Violation  :  0.041  0.015  0.012  0.008  0.009  0.010  0.030  0.026  0.018  0.013  0.011  0.020  0.035  0.055  0.050  0.020  0.010  0.039  0.033  0.009      0.02721
   RMS   Intra      :  0.001  0.003  0.001  0.005  0.003  0.008  0.002  0.007  0.008  0.007  0.010  0.005  0.004  0.012  0.006  0.003  0.008  0.011  0.010  0.006      0.00672
   RMS   Sequential :  0.013  0.026  0.022  0.010  0.015  0.015  0.019  0.025  0.015  0.010  0.014  0.033  0.049  0.073  0.100  0.013  0.014  0.023  0.028  0.014      0.03463
   RMS Medium range :  0.030  0.017  0.007  0.006  0.012  0.009  0.011  0.009  0.022  0.029  0.011  0.020  0.019  0.009  0.013  0.028  0.009  0.026  0.007  0.007      0.01698
   RMS  Long range  :  0.079  0.010  0.007  0.011  0.005  0.008  0.057  0.046  0.026  0.006  0.007  0.017  0.051  0.083  0.012  0.031  0.008  0.071  0.060  0.007      0.04021


 Final --global-- Summary for 20 models, 1742 NOEs/model, 34840 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
     Summ of viol :     66.631
    Summ sq. viol :     25.789
     Maximum viol :      2.041
     Average viol :    0.00191
        RMSD viol :    0.02721
   Std. Dev. viol :    0.02714
      RMS   Intra :    0.00672 
      RMS   Seque :    0.03463 
      RMS   Medi  :    0.01698 
      RMS   Long  :    0.04021

table of dihedral angle constraints violations

   13-> [SER  A   9] PHI    180.0  -70.0    0.8    0.0    0.8    0.0    0.0    0.0    0.0    8.8    0.0    0.0    0.0    0.8    2.1    6.4    0.0    0.0    0.0    0.2    0.0    0.0 -   8 [   0.0 ..    8.8] 
   75-> [GLU  A  62] PHI    180.0  -70.0    0.0    0.0    5.3    6.2    1.8    0.0    0.8    0.0    0.0    9.8    0.0   15.0    0.0    3.0    0.0    5.8    0.0    0.0    0.0   14.0 -   9 [   0.0 ..   15.0] 
  101-> [LEU  A 109] PHI   -100.0  -30.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    2.4    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0 -   1 [   0.0 ..    2.4] 
  102-> [LEU  A 109] PSI    -75.0    5.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    5.0    0.0    0.0    2.1    5.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0 -   3 [   0.0 ..    5.0] 

    ----  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 Mod 19 Mod 20        Averages  
                      ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~      ~~~~~~~~~~~ 
 1 - 10.  degrees   :      0      0      1      1      1      0      0      2      0      1      2      1      1      2      0      1      0      0      0      0          0.65
   > 10.  degrees   :      0      0      0      0      0      0      0      0      0      0      0      1      0      0      0      0      0      0      0      1          0.10
        Total       :      1      1      2      1      1      0      1      2      0      1      2      3      1      2      0      1      0      1      0      1          1.05
 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    0.0    0.0          0.00
 Maximum Violation  :    0.8    0.0    5.3    6.2    1.8    0.0    0.8    8.8    0.0    9.8    2.4   15.0    2.1    6.4    0.0    5.8    0.0    0.2    0.0   14.0         14.95
     Max   PHI Viol :    0.8    0.0    5.3    6.2    1.8    0.0    0.8    8.8    0.0    9.8    2.4   15.0    2.1    6.4    0.0    5.8    0.0    0.2    0.0   14.0         14.95
     Max   PSI Viol :    0.0    0.0    0.0    0.0    0.0    0.0    0.0    5.0    0.0    0.0    2.1    5.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0          5.01
 Average Violation  :    0.0    0.0    0.1    0.1    0.0    0.0    0.0    0.1    0.0    0.1    0.0    0.2    0.0    0.1    0.0    0.1    0.0    0.0    0.0    0.1         0.044
     Avge  PHI Viol :  0.120  0.021  0.335  0.339  0.181  0.000  0.125  0.404  0.000  0.427  0.210  0.540  0.198  0.417  0.000  0.327  0.000  0.054  0.000  0.509         0.279
     Avge  PSI Viol :  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.305  0.000  0.000  0.197  0.305  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000         0.106
 RMS     Violation  :  0.075  0.002  0.516  0.599  0.170  0.000  0.082  0.977  0.000  0.946  0.304  1.519  0.204  0.678  0.000  0.557  0.000  0.015  0.000  1.347         0.614
      RMS  PHI Viol :  0.106  0.003  0.729  0.847  0.241  0.000  0.115  1.202  0.000  1.338  0.323  2.037  0.289  0.958  0.000  0.787  0.000  0.022  0.000  1.905         0.839
      RMS  PSI Viol :  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.682  0.000  0.000  0.285  0.682  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000         0.225


 Final --global-- Summary for 20 models, 108 ACOs/model, 2160 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
      Summ. Viol. :      96.05
  Summ. Sq. Viol. :     814.50
      Max.  Viol. :     14.950
      Avg.  Viol. :    0.04447
      RMS   Viol. :    0.61407
  Std. Dev. Viol. :    0.61246

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 
#  ----------------------------------------------------------------------------------- 
   MET  A   1           0.285   0.803   0.548   0.122                                
   THR  A   2   0.342   0.319   0.135                                                
   LEU  A   3   0.959   0.969   0.853   0.915                               3        3 
   ILE  A   4   0.994   0.996   0.935   0.864                               4        4 
   TYR  A   5   0.996   0.985   0.999   0.997                               5        5 
   LYS  A   6   0.976   0.993   0.990   0.480   0.819   0.197               6        6 
   ILE  A   7   0.998   0.995   1.000   0.922                               7        7 
   LEU  A   8   0.988   0.997   0.903   0.912                               8        8 
   SER  A   9   0.995   0.995   0.569                                       9        9 
   ARG  A  10   0.998   0.999   0.935   0.858   0.655   0.716   1.000      10       10 
   ALA  A  11   1.000   0.998                                              11       11 
   GLU  A  12   0.996   0.999   0.996   0.763   0.936                      12       12 
   TRP  A  13   1.000   0.999   0.998   0.999                              13       13 
   ASP  A  14   1.000   0.999   1.000   1.000                              14       14 
   ALA  A  15   1.000   0.999                                              15       15 
   ALA  A  16   1.000   1.000                                              16       16 
   LYS  A  17   0.999   0.999   0.943   0.992   0.750   0.933              17       17 
   ALA  A  18   0.999   0.995                                              18       18 
   GLN  A  19   0.994   0.990   0.568   0.911   0.935                      19       19 
   GLY  A  20   0.998   0.984                                              20       20 
   ARG  A  21   0.968   0.977   0.849   0.998   0.882   0.495   1.000      21       21 
   PHE  A  22   0.947   0.951   0.920   0.985                              22       22 
   GLU  A  23   0.774   0.265   0.936   0.729   0.955                                
   GLY  A  24   0.438   0.624                                                        
   SER  A  25   0.830   0.998   0.999                                               25 
   ALA  A  26   0.999   0.999                                              26       26 
   VAL  A  27   0.999   1.000   1.000                                      27       27 
   ASP  A  28   0.997   0.993   0.993   0.885                              28       28 
   LEU  A  29   0.998   0.999   1.000   1.000                              29       29 
   ALA  A  30   0.999   0.999                                              30       30 
   ASP  A  31   0.998   0.990   0.941   0.950                              31       31 
   GLY  A  32   0.934   0.919                                              32       32 
   PHE  A  33   0.704   0.977   0.575   0.920                                        
   ILE  A  34   0.982   0.930   0.998   0.947                              34       34 
   HIS  A  35   0.897   0.960   0.559   0.375                                       35 
   LEU  A  36   0.964   0.507   0.987   0.763                                        
   SER  A  37   0.470   0.968   0.845                                                
   ALA  A  38   0.924   0.850                                                       38 
   GLY  A  39   0.542   0.866                                                        
   GLU  A  40   0.993   0.997   0.717   0.931   0.999                      40       40 
   GLN  A  41   0.998   0.998   0.999   0.899   0.727                      41       41 
   ALA  A  42   1.000   0.999                                              42       42 
   GLN  A  43   0.997   0.998   0.872   0.556   0.665                      43       43 
   GLU  A  44   0.999   0.999   0.760   0.921   0.984                      44       44 
   THR  A  45   0.999   0.999   1.000                                      45       45 
   ALA  A  46   1.000   0.997                                              46       46 
   ALA  A  47   0.995   0.999                                              47       47 
   LYS  A  48   0.996   0.992   0.881   0.998   0.999   0.999              48       48 
   TRP  A  49   0.981   0.988   0.999   0.835                              49       49 
   PHE  A  50   0.983   0.842   0.997   0.799                                       50 
   ARG  A  51   0.882   0.234   0.616   0.920   0.669   0.829   1.000                
   GLY  A  52   0.487   0.830                                                        
   GLN  A  53   0.831   0.740   0.921   0.812   0.843                                
   ALA  A  54   0.750   0.362                                                        
   ASN  A  55   0.248   0.974   0.849   0.838                                        
   LEU  A  56   0.981   0.974   0.891   0.886                              56       56 
   VAL  A  57   0.992   0.997   1.000                                      57       57 
   LEU  A  58   0.995   0.997   0.997   0.999                              58       58 
   LEU  A  59   0.996   0.991   0.999   1.000                              59       59 
   ALA  A  60   0.981   0.994                                              60       60 
   VAL  A  61   0.996   0.996   1.000                                      61       61 
   GLU  A  62   0.984   0.972   0.643   1.000   0.999                      62       62 
   ALA  A  63   0.908   0.687                                                        
   GLU  A  64   0.403   0.181   0.572   0.864   0.956                                
   PRO  A  65   0.982   0.546   0.899   0.827                                        
   LEU  A  66   0.545   0.716   0.449   0.625                                        
   GLY  A  67   0.166   0.453                                                        
   GLU  A  68   0.750   0.959   0.999   0.786   0.911                                
   ASP  A  69   0.966   0.920   0.858   0.944                              69       69 
   LEU  A  70   0.988   0.986   0.942   0.994                              70       70 
   LYS  A  71   0.990   0.996   0.658   0.997   1.000   0.996              71       71 
   TRP  A  72   0.992   0.994   0.999   0.992                              72       72 
   GLU  A  73   0.981   0.991   0.926   0.878   0.952                      73       73 
   ALA  A  74   0.948   0.913                                              74       74 
   SER  A  75   0.860   0.270   0.443                                                
   ARG  A  76   0.318   0.206   0.575   0.863   0.801   0.887   1.000                
   GLY  A  77   0.383   0.458                                                        
   GLY  A  78   0.298   0.340                                                        
   ALA  A  79   0.462   0.850                                                        
   ARG  A  80   0.955   0.988   0.614   0.997   0.473   0.862   1.000      80       80 
   PHE  A  81   0.993   0.994   0.998   0.995                              81       81 
   PRO  A  82   1.000   0.970   0.990   0.975                              82       82 
   HIS  A  83   0.972   0.992   0.997   0.668                              83       83 
   LEU  A  84   0.995   0.991   0.931   0.935                              84       84 
   TYR  A  85   0.989   0.934   0.995   0.485                              85       85 
   ARG  A  86   0.920   0.988   0.252   0.774   0.392   0.489   1.000      86       86 
   PRO  A  87   0.992   0.986   0.912   0.849                              87       87 
   LEU  A  88   0.975   0.983   0.931   0.945                              88       88 
   LEU  A  89   0.990   0.990   0.999   1.000                              89       89 
   VAL  A  90   0.926   0.959   0.916                                      90       90 
   SER  A  91   0.922   0.981   0.920                                      91       91 
   GLU  A  92   0.902   0.966   0.758   0.473   0.889                      92       92 
   VAL  A  93   0.996   0.997   0.999                                      93       93 
   THR  A  94   0.987   0.998   0.999                                      94       94 
   ARG  A  95   0.997   0.995   0.747   0.682   0.934   0.729   1.000      95       95 
   GLU  A  96   0.980   0.957   0.063   0.950   0.635                      96       96 
   ALA  A  97   0.945   0.960                                              97       97 
   ASP  A  98   0.985   0.947   0.777   0.965                              98       98 
   LEU  A  99   0.822   0.888   0.357   0.617                                       99 
   ASP  A 100   0.901   0.636   0.474   0.963                                        
   LEU  A 101   0.634   0.938   0.750   0.833                                        
   ASP  A 102   0.829   0.986   0.362   0.951                                      102 
   ALA  A 103   0.527   0.790                                                        
   ASP  A 104   0.862   0.963   0.570   0.929                                      104 
   GLY  A 105   0.799   0.946                                                        
   VAL  A 106   0.773   0.755   0.999                                                
   PRO  A 107   0.984   0.756   0.893   0.820                                        
   GLN  A 108   0.876   0.852   0.770   0.725   0.649                              108 
   LEU  A 109   0.987   0.982   0.657   0.988                             109      109 
   GLY  A 110   0.999   0.994                                             110      110 
   ASP  A 111   0.990   0.999   0.998   0.948                             111      111 
   HIS  A 112   0.994   0.995   0.496   0.549                             112      112 
   LEU  A 113   0.979   0.619   0.995   0.998                                        
   ALA  A 114   0.433   0.497                                                        
   LEU  A 115   0.470   0.378   0.721   0.689                                        
   GLU  A 116   0.592           0.570   0.999   1.000

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 `CCR55_R3Cons_em_bcr3.pdb' 
 > 
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  1 is: 0.717
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  2 is: 1.280
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  3 is: 0.881
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  4 is: 0.989
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  5 is: 0.738
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  6 is: 0.696
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  7 is: 0.668
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  8 is: 0.898
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  9 is: 0.927
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 10 is: 0.685
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 11 is: 1.027
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 12 is: 0.991
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 13 is: 0.714
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 14 is: 1.024
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 15 is: 1.386
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 16 is: 0.761
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 17 is: 0.756
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 18 is: 1.096
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 19 is: 0.857
 > Kabsch RMSD of backbone atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 20 is: 0.664 (*)
 >
 > Kabsch RMSD statistics for 20 structures: 
 > Mean RMSD using as refer. str. `average' for res.[3..22],[26..32],[40..49],[56..62],[69..74],[80..98],[109..112], is: 0.888 
 > Range of RMSD values to reference struct. is 0.664 to 1.386 


 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  1 is: 1.020
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  2 is: 1.551
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  3 is: 1.109
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  4 is: 1.191
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  5 is: 0.929
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  6 is: 0.890 (*)
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  7 is: 0.965
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  8 is: 1.116
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model  9 is: 1.286
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 10 is: 1.082
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 11 is: 1.356
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 12 is: 1.280
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 13 is: 1.036
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 14 is: 1.194
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 15 is: 1.559
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 16 is: 1.022
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 17 is: 1.017
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 18 is: 1.444
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 19 is: 1.017
 > Kabsch RMSD of heavy atoms in res. A[3..22],A[26..32],A[40..49],A[56..62],A[69..74],A[80..98],A[109..112],for model 20 is: 1.043
 >
 > Kabsch RMSD statistics for 20 structures: 
 > Mean RMSD using as refer. str. `average' for res.[3..22],[26..32],[40..49],[56..62],[69..74],[80..98],[109..112], is: 1.155 
 > Range of RMSD values to reference struct. is 0.890 to 1.559

Text report of backbone RMSD for entire protein

 > Kabsch RMSD of backb atoms in res. *[1..116],for model  1 is: 1.630
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  2 is: 1.406
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  3 is: 1.435
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  4 is: 1.517
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  5 is: 0.998
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  6 is: 0.901 (*)
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  7 is: 1.494
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  8 is: 1.507
 > Kabsch RMSD of backb atoms in res. *[1..116],for model  9 is: 1.249
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 10 is: 0.972
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 11 is: 1.435
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 12 is: 1.415
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 13 is: 1.654
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 14 is: 1.418
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 15 is: 1.878
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 16 is: 1.196
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 17 is: 1.254
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 18 is: 1.738
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 19 is: 1.324
 > Kabsch RMSD of backb atoms in res. *[1..116],for model 20 is: 1.106
 >
 > Kabsch RMSD statistics for 20 structures: 
 > Mean RMSD using as refer. str. `average' for res.[1..116], is: 1.376 
 > Range of RMSD values to reference struct. is 0.901 to 1.878

Text report of heavy atom RMSD for entire protein

 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  1 is: 1.901
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  2 is: 1.709
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  3 is: 1.787
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  4 is: 1.872
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  5 is: 1.328
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  6 is: 1.263 (*)
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  7 is: 1.849
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  8 is: 1.867
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model  9 is: 1.729
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 10 is: 1.438
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 11 is: 1.853
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 12 is: 1.887
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 13 is: 2.193
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 14 is: 1.737
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 15 is: 2.342
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 16 is: 1.688
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 17 is: 1.648
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 18 is: 2.161
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 19 is: 1.755
 > Kabsch RMSD of heavy atoms in res. *[1..116],for model 20 is: 1.441
 >
 > Kabsch RMSD statistics for 20 structures: 
 > Mean RMSD using as refer. str. `average' for res.[1..116], is: 1.772 
 > Range of RMSD values to reference struct. is 1.263 to 2.342

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	1.4	0.9	0.9
All heavy atoms	1.8	1.2	1.1

Contact Map (constraints list and 3D Coordinates)

JPEG image of Contact Map for Constraints

CCR55_R3Cons_em_bcr3.upl.jpg

JPEG image of Contact Map for Coordinates

CCR55_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  >>>----------+
 |                                                                            |
 | CCR55_R3Cons_em_bcr3_020.rin   0.0                           1380 residues |
 |                                                                            |
 | Ramachandran plot:   97.5% core    2.5% allow    0.0% gener    0.0% disall |
 |                                                                            |
+| All Ramachandrans:    2 labelled residues (out of1380)                     |
+| Chi1-chi2 plots:      5 labelled residues (out of 920)                     |

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
3	-0.40
4	-0.25
5	0.35
6	-0.48
7	0.15
8	-1.44
9	0.18
10	0.86
11	0.90
12	0.84
13	0.87
14	1.29
15	0.95
16	0.98
17	0.90
18	0.90
19	0.20
20	0.88
21	-0.66
22	-0.64
26	0.72
27	0.72
28	1.13
29	0.70
30	0.95
31	0.66
40	0.71
41	0.91
42	0.92
43	1.01
44	1.01
45	1.16
46	0.86
47	0.75
48	-0.28
49	-1.13
56	-0.32
57	0.38
58	-0.18
59	-0.09
60	-0.99
61	0.35
62	-0.73
69	-0.01
70	-0.33
71	-0.24
72	-0.71
73	-0.46
80	-0.53
81	0.06
82	-1.49
83	-0.50
84	-0.16
85	-1.33
86	-0.48
87	0.13
88	-0.56
89	-0.24
90	0.37
91	0.53
92	-0.42
93	-0.63
94	-0.09
95	-0.21
96	-1.10
109	-0.61
110	0.70
111	0.48
112	0.93
#Reported_Model_Average	0.126
#Overall_Average_Reported	0.126

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
3	-0.03
4	-0.25
5	0.32
6	-0.28
7	0.36
8	-1.85
9	0.17
10	0.40
11	0.90
12	0.89
13	-0.25
14	1.21
15	0.95
16	0.98
17	0.98
18	0.90
19	0.41
20	0.88
21	-0.37
22	-0.13
26	0.72
27	0.74
28	0.77
29	0.81
30	0.95
31	0.84
40	0.90
41	0.92
42	0.92
43	0.64
44	1.05
45	0.79
46	0.86
47	0.75
48	0.26
49	-0.17
56	0.05
57	0.52
58	0.14
59	0.30
60	-0.99
61	0.45
62	0.10
69	0.34
70	0.01
71	0.43
72	-0.34
73	0.29
80	0.16
81	0.23
82	-1.49
83	-0.01
84	0.17
85	-0.74
86	-0.19
87	0.13
88	-0.14
89	0.31
90	0.46
91	0.62
92	0.13
93	0.06
94	0.27
95	0.10
96	-0.40
109	-1.04
110	0.70
111	0.71
112	0.66
#Reported_Model_Average	0.289
#Overall_Average_Reported	0.289

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	19	20
3	-1.33	-0.81	0.36	-1.33	-1.33	-1.33	0.14	-1.33	-1.33	0.36	-1.33	0.36	-0.81	-1.33	0.14	-0.81	-1.33	-1.33	-1.33	0.14
4	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
5	1.30	1.30	0.17	0.17	1.30	0.17	1.09	1.30	0.17	1.30	1.30	0.17	1.30	0.17	0.17	0.17	0.17	0.17	1.30	1.30
6	0.35	0.35	-0.83	0.35	-0.83	-0.83	-0.83	0.35	-0.83	-0.83	-0.83	0.35	-0.83	-0.83	-0.83	0.35	0.35	-0.83	0.35	-0.83
7	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.07	1.50	1.50	1.50	1.50	1.50	1.50	1.50
8	0.36	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	0.36	1.07	1.07	1.07	1.07
9	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49
10	1.10	1.10	0.56	1.10	0.56	0.56	1.10	0.56	1.10	1.10	0.56	1.10	1.10	0.56	0.56	0.56	0.56	1.10	1.10	0.56
11	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
12	0.62	0.62	-0.43	0.62	-0.43	-0.43	0.62	0.62	0.62	0.62	0.62	0.62	0.62	-0.43	0.62	0.62	0.62	-0.43	0.62	-0.43
13	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	1.11	1.11
14	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29
15	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
16	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	0.76	0.76
17	0.66	0.66	0.56	0.56	0.56	0.66	0.56	0.66	0.56	0.56	0.66	0.66	0.66	0.56	0.66	0.66	0.66	0.66	0.66	0.56
18	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
19	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	0.62	0.62
20	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	1.10	1.10
21	0.84	0.19	0.19	0.84	0.84	0.19	0.19	0.19	0.19	0.84	0.84	0.19	0.84	0.19	0.19	0.19	0.19	0.19	0.84	0.19
22	0.96	1.32	0.96	0.37	0.96	1.32	1.32	1.32	0.96	0.96	1.32	1.32	0.96	1.32	1.32	0.37	1.32	0.96	1.32	0.96
26	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
27	-1.25	0.30	0.30	-1.25	-1.25	-0.62	-0.62	-1.25	-0.62	-1.25	-1.25	0.30	-1.25	0.30	-1.25	-1.25	-1.25	-1.25	-1.25	-1.25
28	-0.28	-0.28	-0.43	-0.28	-0.43	-0.28	-0.28	-0.28	-0.80	-0.28	-0.80	-0.28	-0.28	-0.43	-0.28	-0.28	-0.28	-0.28	-0.28	-0.28
29	-0.46	-0.46	-0.46	-1.37	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-1.37	-0.46	-0.46	-1.37	-1.37	-0.46	-0.46	-0.46	-0.46
30	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
31	0.29	0.29	-0.28	0.29	-0.28	0.29	0.44	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29
40	0.62	0.62	0.60	0.60	0.62	0.60	0.60	0.62	0.60	0.60	0.60	0.62	0.60	0.62	0.60	0.62	0.62	0.60	0.62	0.60
41	-0.32	0.16	0.16	0.16	0.16	0.16	0.16	0.16	0.16	-0.32	0.16	0.16	0.16	0.16	0.16	0.16	0.16	-0.32	0.16	0.62
42	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	0.76	0.76
43	-0.32	0.62	-0.32	-0.32	0.62	0.62	0.62	0.16	0.16	0.62	0.62	0.62	-0.32	0.16	0.62	-0.32	0.62	-0.32	0.62	0.62
44	0.62	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.62	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.62	0.62	0.60	0.60
45	0.39	0.39	-0.13	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	-0.13	0.39	0.39	0.39	0.39	0.39	0.39	-0.13
46	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	0.76	0.76
47	-0.02	0.44	0.44	0.44	0.44	0.44	0.44	0.76	0.44	0.44	0.44	0.44	0.44	0.76	0.76	0.44	0.44	0.44	0.44	0.44
48	0.07	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.07	0.66	0.66	0.07	0.66	0.66	0.66	0.07	0.66	0.66	0.66	0.66
49	-1.09	0.86	0.86	-1.09	-1.09	-1.09	0.86	-1.09	0.86	-1.09	0.86	0.86	-1.09	-1.09	-1.09	-1.09	-1.09	-1.09	-1.09	-1.09
56	0.36	0.36	0.36	0.36	0.36	0.36	0.36	0.14	0.36	0.36	1.07	0.36	0.36	0.36	1.07	0.36	0.36	0.36	0.36	0.36
57	0.16	0.71	0.71	0.16	0.71	1.18	0.71	0.16	0.71	0.71	0.71	0.71	0.71	0.71	0.71	0.71	1.18	0.71	0.71	0.71
58	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07
59	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07
60	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59
61	1.18	0.16	1.18	1.18	1.18	0.71	1.18	1.18	0.71	0.71	1.18	1.18	1.18	0.71	0.44	0.71	0.16	0.44	0.71	0.71
62	0.41	0.41	-0.68	0.41	-0.68	0.41	-0.20	0.41	0.41	-0.68	-0.68	0.41	-0.68	0.41	0.41	0.41	0.41	0.41	0.41	0.41
69	0.51	0.51	0.34	0.34	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.34	0.34	0.51	0.51	0.51	0.34	0.51	0.51
70	0.36	1.07	1.07	0.36	1.07	0.36	0.36	1.07	1.07	1.07	0.36	0.36	1.07	0.36	1.07	0.36	0.36	0.36	1.07	1.07
71	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55
72	0.07	0.83	0.07	0.83	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.83	0.07	0.83	0.07	0.83
73	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	-0.68	0.41	0.41	0.41	0.41	0.41	0.41
80	0.19	-1.12	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19
81	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	-0.56	0.37	0.37	0.37	0.37	0.37
82	-0.77	-0.77	-0.86	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.86	-0.77	-0.86	-0.77
83	0.80	-0.05	-0.05	0.80	0.80	-0.05	0.80	0.80	0.80	-0.05	0.80	-0.05	0.80	-0.05	-0.05	-0.05	0.80	0.80	0.80	0.80
84	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	0.36	0.36	1.07	1.07	1.07
85	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25
86	0.24	0.71	0.24	0.71	0.71	0.71	0.71	0.71	0.24	0.24	0.71	0.24	0.71	0.24	0.71	0.24	0.71	0.24	0.24	0.24
87	0.44	0.25	0.64	0.44	0.64	0.64	0.64	0.64	0.44	0.64	0.44	0.44	0.44	0.64	0.44	0.44	0.64	0.44	0.44	0.64
88	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	-0.81	1.07	1.07
89	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33
90	-0.09	-0.74	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.40	-0.09	-0.09	-0.09	-0.09	-0.09
91	0.34	0.59	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	0.34
92	0.28	-0.59	-0.59	-0.46	-0.46	-0.46	0.28	-0.46	0.28	0.28	-1.13	-0.59	-0.46	0.28	0.28	0.28	-0.46	0.28	-0.59	0.28
93	1.18	0.71	1.18	1.18	0.71	1.18	1.18	1.18	1.18	0.71	0.71	1.18	1.18	1.18	1.18	0.71	1.18	1.18	1.18	0.71
94	0.79	0.79	0.95	0.79	0.95	0.79	0.95	0.79	0.79	0.95	0.79	0.79	0.95	0.79	0.79	0.79	0.79	0.79	0.79	0.95
95	0.19	-1.12	-1.12	0.19	-1.12	-1.12	-1.12	0.19	0.19	0.19	-1.12	0.19	0.19	0.19	0.84	0.19	-1.12	-1.12	0.19	-1.12
96	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	-0.68	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41
109	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	0.77	1.06	1.06	1.06	1.06	1.06	1.06	1.06
110	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	1.10	1.10
111	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23
112	1.04	1.04	0.54	-1.21	0.54	0.20	1.04	-1.21	-1.21	0.54	-1.21	0.54	1.04	-1.21	0.54	-1.21	-1.21	0.54	1.04	1.04
#Reported_Model_Average	0.446	0.490	0.421	0.411	0.411	0.404	0.519	0.452	0.441	0.466	0.424	0.485	0.449	0.389	0.456	0.362	0.400	0.366	0.495	0.463
#Overall_Average_Reported	0.438

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	19	20
3	-1.33	-0.81	0.36	-1.33	-1.33	-1.33	0.14	-1.33	-1.33	0.36	-1.33	0.36	-0.81	-1.33	0.14	-0.81	-1.33	-1.33	-1.33	0.14
4	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
5	1.30	1.30	0.17	0.17	1.30	0.17	1.09	1.30	0.17	1.30	1.30	0.17	1.30	0.17	0.17	0.17	0.17	0.17	1.30	1.30
6	0.35	0.35	-0.83	0.35	-0.83	-0.83	-0.83	0.35	-0.83	-0.83	-0.83	0.35	-0.83	-0.83	-0.83	0.35	0.35	-0.83	0.35	-0.83
7	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.07	1.50	1.50	1.50	1.50	1.50	1.50	1.50
8	0.36	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	0.36	1.07	1.07	1.07	1.07
9	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49
10	1.10	1.10	0.56	1.10	0.56	0.56	1.10	0.56	1.10	1.10	0.56	1.10	1.10	0.56	0.56	0.56	0.56	1.10	1.10	0.56
11	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
12	0.62	0.62	-0.43	0.62	-0.43	-0.43	0.62	0.62	0.62	0.62	0.62	0.62	0.62	-0.43	0.62	0.62	0.62	-0.43	0.62	-0.43
13	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	1.11	1.11
14	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29
15	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
16	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	0.76	0.76
17	0.66	0.66	0.56	0.56	0.56	0.66	0.56	0.66	0.56	0.56	0.66	0.66	0.66	0.56	0.66	0.66	0.66	0.66	0.66	0.56
18	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
19	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	0.62	0.62
20	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	1.10	1.10
21	0.84	0.19	0.19	0.84	0.84	0.19	0.19	0.19	0.19	0.84	0.84	0.19	0.84	0.19	0.19	0.19	0.19	0.19	0.84	0.19
22	0.96	1.32	0.96	0.37	0.96	1.32	1.32	1.32	0.96	0.96	1.32	1.32	0.96	1.32	1.32	0.37	1.32	0.96	1.32	0.96
26	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
27	-1.25	0.30	0.30	-1.25	-1.25	-0.62	-0.62	-1.25	-0.62	-1.25	-1.25	0.30	-1.25	0.30	-1.25	-1.25	-1.25	-1.25	-1.25	-1.25
28	-0.28	-0.28	-0.43	-0.28	-0.43	-0.28	-0.28	-0.28	-0.80	-0.28	-0.80	-0.28	-0.28	-0.43	-0.28	-0.28	-0.28	-0.28	-0.28	-0.28
29	-0.46	-0.46	-0.46	-1.37	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-0.46	-1.37	-0.46	-0.46	-1.37	-1.37	-0.46	-0.46	-0.46	-0.46
30	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
31	0.29	0.29	-0.28	0.29	-0.28	0.29	0.44	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29	0.29
40	0.62	0.62	0.60	0.60	0.62	0.60	0.60	0.62	0.60	0.60	0.60	0.62	0.60	0.62	0.60	0.62	0.62	0.60	0.62	0.60
41	-0.32	0.16	0.16	0.16	0.16	0.16	0.16	0.16	0.16	-0.32	0.16	0.16	0.16	0.16	0.16	0.16	0.16	-0.32	0.16	0.62
42	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	0.76	0.76
43	-0.32	0.62	-0.32	-0.32	0.62	0.62	0.62	0.16	0.16	0.62	0.62	0.62	-0.32	0.16	0.62	-0.32	0.62	-0.32	0.62	0.62
44	0.62	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.62	0.62	0.62	0.60	0.60	0.62	0.62	0.62	0.62	0.62	0.60	0.60
45	0.39	0.39	-0.13	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.39	-0.13	0.39	0.39	0.39	0.39	0.39	0.39	-0.13
46	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	0.76	0.76
47	-0.02	0.44	0.44	0.44	0.44	0.44	0.44	0.76	0.44	0.44	0.44	0.44	0.44	0.76	0.76	0.44	0.44	0.44	0.44	0.44
48	0.07	0.66	0.66	0.66	0.66	0.66	0.66	0.66	0.07	0.66	0.66	0.07	0.66	0.66	0.66	0.07	0.66	0.66	0.66	0.66
49	-1.09	0.86	0.86	-1.09	-1.09	-1.09	0.86	-1.09	0.86	-1.09	0.86	0.86	-1.09	-1.09	-1.09	-1.09	-1.09	-1.09	-1.09	-1.09
56	0.36	0.36	0.36	0.36	0.36	0.36	0.36	0.14	0.36	0.36	1.07	0.36	0.36	0.36	1.07	0.36	0.36	0.36	0.36	0.36
57	0.16	0.71	0.71	0.16	0.71	1.18	0.71	0.16	0.71	0.71	0.71	0.71	0.71	0.71	0.71	0.71	1.18	0.71	0.71	0.71
58	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07
59	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07
60	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59	0.59
61	1.18	0.16	1.18	1.18	1.18	0.71	1.18	1.18	0.71	0.71	1.18	1.18	1.18	0.71	0.44	0.71	0.16	0.44	0.71	0.71
62	0.41	0.41	-0.68	0.41	-0.68	0.41	-0.20	0.41	0.41	-0.68	-0.68	0.41	-0.68	0.41	0.41	0.41	0.41	0.41	0.41	0.41
69	0.51	0.51	0.34	0.34	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.34	0.34	0.51	0.51	0.51	0.34	0.51	0.51
70	0.36	1.07	1.07	0.36	1.07	0.36	0.36	1.07	1.07	1.07	0.36	0.36	1.07	0.36	1.07	0.36	0.36	0.36	1.07	1.07
71	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55
72	0.07	0.83	0.07	0.83	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.83	0.07	0.83	0.07	0.83
73	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	-0.68	0.41	0.41	0.41	0.41	0.41	0.41
80	0.19	-1.12	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19	0.19
81	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	-0.56	0.37	0.37	0.37	0.37	0.37
82	-0.77	-0.77	-0.86	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.77	-0.86	-0.77	-0.86	-0.77
83	0.80	-0.05	-0.05	0.80	0.80	-0.05	0.80	0.80	0.80	-0.05	0.80	-0.05	0.80	-0.05	-0.05	-0.05	0.80	0.80	0.80	0.80
84	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	0.36	0.36	1.07	1.07	1.07
85	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25	1.25
86	0.24	0.71	0.24	0.71	0.71	0.71	0.71	0.71	0.24	0.24	0.71	0.24	0.71	0.24	0.71	0.24	0.71	0.24	0.24	0.24
87	0.44	0.25	0.64	0.44	0.64	0.64	0.64	0.64	0.44	0.64	0.44	0.44	0.44	0.64	0.44	0.44	0.64	0.44	0.44	0.64
88	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	1.07	-0.81	1.07	1.07
89	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33	-1.33
90	-0.09	-0.74	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.09	-0.40	-0.09	-0.09	-0.09	-0.09	-0.09
91	0.34	0.59	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	0.34
92	0.28	-0.59	-0.59	-0.46	-0.46	-0.46	0.28	-0.46	0.28	0.28	-1.13	-0.59	-0.46	0.28	0.28	0.28	-0.46	0.28	-0.59	0.28
93	1.18	0.71	1.18	1.18	0.71	1.18	1.18	1.18	1.18	0.71	0.71	1.18	1.18	1.18	1.18	0.71	1.18	1.18	1.18	0.71
94	0.79	0.79	0.95	0.79	0.95	0.79	0.95	0.79	0.79	0.95	0.79	0.79	0.95	0.79	0.79	0.79	0.79	0.79	0.79	0.95
95	0.19	-1.12	-1.12	0.19	-1.12	-1.12	-1.12	0.19	0.19	0.19	-1.12	0.19	0.19	0.19	0.84	0.19	-1.12	-1.12	0.19	-1.12
96	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	-0.68	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41
109	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	1.06	0.77	1.06	1.06	1.06	1.06	1.06	1.06	1.06
110	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	1.10	1.10
111	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23	0.23
112	1.04	1.04	0.54	-1.21	0.54	0.20	1.04	-1.21	-1.21	0.54	-1.21	0.54	1.04	-1.21	0.54	-1.21	-1.21	0.54	1.04	1.04
#Reported_Model_Average	0.446	0.490	0.421	0.411	0.411	0.404	0.519	0.452	0.441	0.466	0.424	0.485	0.449	0.389	0.456	0.362	0.400	0.366	0.495	0.463
#Overall_Average_Reported	0.438

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	19	20
3.000	0	0	1	0	0	0	0	0	0	0	0	2	0	0	0	1	0	0	0	0
4.000	1	0	0	0	1	1	0	1	0	1	1	0	1	0	1	0	0	0	0	0
5.000	0	0	2	0	0	0	1	0	1	0	0	1	1	0	0	1	0	1	0	0
6.000	0	0	1	0	0	0	0	0	1	0	0	0	0	4	0	0	1	0	0	0
7.000	0	0	0	0	0	0	0	0	2	0	0	0	1	0	0	0	0	0	0	0
8.000	2	2	2	1	2	2	0	2	2	2	2	0	0	2	2	2	2	2	0	2
9.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
10.000	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0
11.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
12.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
13.000	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	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	0	0
15.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
16.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
17.000	0	0	0	1	0	0	0	1	0	0	0	1	0	1	0	1	0	0	1	0
18.000	0	0	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	0	0	0	0	0	0	1	0	0	0	0	0
20.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
21.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0
22.000	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0
26.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
27.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
28.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
29.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
30.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0
40.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
41.000	0	0	0	2	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0
42.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
43.000	1	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0
44.000	0	0	0	0	0	0	0	0	0	0	0	0	0	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	0	0
46.000	0	0	0	1	1	1	0	1	0	0	0	0	2	0	0	0	0	0	0	1
47.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
48.000	0	0	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	0	0
56.000	0	0	0	0	0	0	1	1	1	0	2	0	0	2	0	1	0	0	0	1
57.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
58.000	1	0	2	0	2	1	2	0	1	1	0	1	3	0	1	2	0	1	1	1
59.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
60.000	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0
61.000	2	0	1	1	0	1	1	1	0	0	2	1	0	1	2	0	0	0	1	1
62.000	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	1	0	0	0
69.000	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0
70.000	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	2	1
71.000	0	0	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	1	0	0	0	0	1	0	0	0	0	0	0
73.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
80.000	0	0	0	0	1	0	0	0	1	0	0	0	0	2	0	0	0	0	0	1
81.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
82.000	1	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	2	0
83.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
84.000	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	1	1
85.000	0	0	0	0	0	0	1	0	0	2	0	0	0	2	0	0	0	0	0	0
86.000	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	4	0	1
87.000	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	1	0
88.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
89.000	0	0	0	0	1	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0
90.000	0	3	0	1	0	0	0	1	0	0	0	1	0	1	0	1	0	0	1	0
91.000	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
92.000	0	0	0	0	1	0	0	2	1	0	0	1	0	1	0	0	1	0	0	0
93.000	1	2	1	1	0	1	1	1	0	0	1	1	0	1	1	0	0	0	1	1
94.000	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	1	0	0
95.000	0	0	0	0	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	0
96.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0
109.000	4	0	3	1	0	2	0	1	0	0	3	5	0	0	0	1	1	0	2	0
110.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
111.000	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
112.000	1	0	1	0	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0
#Reported_Model_Average	0.217	0.116	0.203	0.159	0.174	0.188	0.145	0.232	0.217	0.101	0.188	0.290	0.203	0.304	0.145	0.232	0.116	0.203	0.188	0.159
#Overall_Average_Reported	0.189

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  58 LEU 1HB  :A  99 LEU 1HD2 :   -0.510:        0

:  1769:A   4 ILE 2HG1 :A  61 VAL  HB  :   -0.501:        0
:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.480:        0

:  1769:A 109 LEU 2HD1 :A 109 LEU  C   :   -0.474:        0
:  1769:A 112 HIS  CD2 :A 109 LEU  HA  :   -0.452:        0
:  1769:A 109 LEU 1HD1 :A  43 GLN 1HB  :   -0.402:        0

:  1769:A  82 PRO 1HG  :A  36 LEU  CB  :   -0.465:        0

:  1769:A  63 ALA  O   :A  64 GLU 1HB  :   -0.454:        0
:  1769:A  70 LEU 2HB  :A  65 PRO  HA  :   -0.403:        0
:  1769:A  64 GLU 2HB  :A  65 PRO 1HD  :   -0.402:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.429:        0
#sum2 ::6.22 clashscore : 6.22 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199478 potential dots:12470.0 A^2:11 bumps:11 bumps B<40:625.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  64 GLU 2HB  :A  65 PRO 1HD  :   -0.542:        0

:  1769:A  90 VAL  O   :A  90 VAL 2HG1 :   -0.467:        0
:  1769:A  91 SER 1HB  :A  93 VAL 3HG2 :   -0.449:        0
:  1769:A  90 VAL  O   :A  93 VAL 3HG2 :   -0.411:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.413:        0
#sum2 ::2.83 clashscore : 2.83 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199617 potential dots:12480.0 A^2:5 bumps:5 bumps B<40:629.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A   6 LYS 2HD  :A  36 LEU  HA  :   -0.507:        0
:  1769:A  36 LEU  O   :A  37 SER 2HB  :   -0.462:        0

:  1769:A 114 ALA 3HB  :A 113 LEU  O   :   -0.483:        0
:  1769:A 107 PRO 2HG  :A 101 LEU 3HD2 :   -0.436:        0
:  1769:A 113 LEU  HG  :A 109 LEU  O   :   -0.431:        0
:  1769:A 109 LEU  O   :A 112 HIS  N   :   -0.412:        0
:  1769:A 105 GLY 1HA  :A 101 LEU 2HB  :   -0.404:        0
:  1769:A 109 LEU 3HD1 :A 107 PRO 1HB  :   -0.403:        0

:  1769:A  64 GLU 2HB  :A  65 PRO 2HD  :   -0.479:        0

:  1769:A   5 TYR 2HB  :A  58 LEU 1HD1 :   -0.446:        0
:  1769:A   5 TYR  CZ  :A   3 LEU 2HD2 :   -0.424:        0
:  1769:A  99 LEU 3HD1 :A  58 LEU 1HB  :   -0.402:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.433:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.414:        0
#sum2 ::7.91 clashscore : 7.91 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199715 potential dots:12480.0 A^2:14 bumps:14 bumps B<40:620.5 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  35 HIS  O   :A  35 HIS  ND1 :   -0.662:        0
:  1769:A  35 HIS  O   :A  35 HIS  CG  :   -0.409:        0

:  1769:A 109 LEU 1HB  :A  43 GLN 1HG  :   -0.531:        0

:  1769:A  41 GLN  OE1 :A  41 GLN  N   :   -0.504:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.480:        0

:  1769:A  90 VAL 1HG2 :A  17 LYS  HA  :   -0.458:        0

:  1769:A  22 PHE  CE2 :A   8 LEU 1HD1 :   -0.402:        0

:  1769:A 107 PRO 1HG  :A  46 ALA 1HB  :   -0.401:        0
#sum2 ::4.52 clashscore : 4.52 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199854 potential dots:12490.0 A^2:8 bumps:8 bumps B<40:613.1 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  35 HIS  O   :A  35 HIS  ND1 :   -0.716:        0
:  1769:A  35 HIS  O   :A  35 HIS  CG  :   -0.408:        0

:  1769:A 116 GLU  O   :A 116 GLU 1HG  :   -0.558:        0

:  1769:A  65 PRO 2HD  :A  64 GLU 1HB  :   -0.494:        0
:  1769:A  64 GLU  N   :A  65 PRO  CD  :   -0.414:        0

:  1769:A  46 ALA  HA  :A  50 PHE 1HB  :   -0.459:        0

:  1769:A 107 PRO  CA  :A 101 LEU 2HB  :   -0.458:        0
:  1769:A 101 LEU 1HD2 :A  53 GLN  O   :   -0.406:        0

:  1769:A   4 ILE 2HD1 :A  36 LEU  CD1 :   -0.439:        0
:  1769:A  36 LEU 1HB  :A  82 PRO 1HG  :   -0.431:        0

:  1769:A  58 LEU 1HB  :A  99 LEU 1HD2 :   -0.428:        0
:  1769:A  58 LEU 2HB  :A  97 ALA 3HB  :   -0.400:        0

:  1769:A  80 ARG  HA  :A  74 ALA  HA  :   -0.420:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.415:        0

:  1769:A  95 ARG 1HG  :A  94 THR 2HG2 :   -0.410:        0

:  1769:A  92 GLU 1HB  :A  89 LEU 1HB  :   -0.400:        0
#sum2 ::9.04 clashscore : 9.04 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199525 potential dots:12470.0 A^2:16 bumps:16 bumps B<40:608 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A 109 LEU  HA  :A 112 HIS 2HB  :   -0.511:        0
:  1769:A  43 GLN 1HB  :A 109 LEU 1HB  :   -0.417:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.441:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.441:        0

:  1769:A  36 LEU 1HD1 :A  84 LEU 1HB  :   -0.439:        0
:  1769:A  37 SER  HA  :A  82 PRO 1HD  :   -0.431:        0
:  1769:A  36 LEU 3HD1 :A   4 ILE 2HD1 :   -0.427:        0
:  1769:A  37 SER 2HB  :A  36 LEU  O   :   -0.410:        0

:  1769:A  58 LEU 1HD2 :A 113 LEU 1HD2 :   -0.419:        0

:  1769:A  46 ALA  HA  :A  50 PHE 1HB  :   -0.415:        0
#sum2 ::5.65 clashscore : 5.65 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199520 potential dots:12470.0 A^2:10 bumps:10 bumps B<40:617.1 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A 108 GLN  CD  :A 108 GLN  H   :   -0.661:        0
:  1769:A 107 PRO 2HD  :A 106 VAL  HB  :   -0.603:        0
:  1769:A 105 GLY 1HA  :A 101 LEU 2HB  :   -0.600:        0
:  1769:A 106 VAL  H   :A 107 PRO  CD  :   -0.587:        0
:  1769:A 108 GLN  NE2 :A 108 GLN  H   :   -0.585:        0
:  1769:A 107 PRO 1HD  :A 106 VAL  H   :   -0.563:        0
:  1769:A 105 GLY 2HA  :A  52 GLY  H   :   -0.487:        0
:  1769:A 106 VAL 3HG2 :A 105 GLY  C   :   -0.433:        0
:  1769:A 106 VAL  N   :A 107 PRO  CD  :   -0.429:        0
:  1769:A 101 LEU 3HD2 :A 108 GLN 1HG  :   -0.425:        0
:  1769:A 108 GLN 1HE2 :A 107 PRO 1HD  :   -0.422:        0

:  1769:A  66 LEU  C   :A  66 LEU  CD2 :   -0.565:        0
:  1769:A  66 LEU  C   :A  66 LEU 2HD2 :   -0.417:        0

:  1769:A  58 LEU 1HB  :A  99 LEU 1HD2 :   -0.542:        0
:  1769:A   5 TYR 2HB  :A  58 LEU 1HD1 :   -0.440:        0

:  1769:A  53 GLN 1HB  :A  56 LEU 1HD1 :   -0.487:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.452:        0

:  1769:A  95 ARG 1HG  :A  94 THR 2HG2 :   -0.424:        0

:  1769:A  85 TYR 1HB  :A  69 ASP 2HB  :   -0.417:        0
#sum2 ::10.74 clashscore : 10.74 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199480 potential dots:12470.0 A^2:19 bumps:19 bumps B<40:582.9 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  34 ILE  O   :A  34 ILE 2HG2 :   -0.880:        0
:  1769:A  34 ILE  O   :A  34 ILE  CG2 :   -0.688:        0

:  1769:A  99 LEU  N   :A  99 LEU 3HD2 :   -0.514:        0

:  1769:A  53 GLN 2HG  :A 107 PRO 2HB  :   -0.486:        0
:  1769:A  56 LEU 1HD2 :A  53 GLN  HA  :   -0.405:        0

:  1769:A  90 VAL 1HG2 :A  17 LYS  HA  :   -0.450:        0

:  1769:A  36 LEU 3HD1 :A   4 ILE 2HD1 :   -0.448:        0

:  1769:A  95 ARG 1HG  :A  94 THR 2HG2 :   -0.439:        0

:  1769:A 113 LEU 1HD1 :A 109 LEU 3HD1 :   -0.435:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.421:        0

:  1769:A  87 PRO 1HD  :A  86 ARG 1HG  :   -0.414:        0

:  1769:A  46 ALA  HA  :A  50 PHE 1HB  :   -0.407:        0

:  1769:A  92 GLU 1HG  :A  92 GLU  O   :   -0.406:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.406:        0
#sum2 ::7.91 clashscore : 7.91 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199439 potential dots:12460.0 A^2:14 bumps:14 bumps B<40:613.2 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A   5 TYR 2HB  :A  58 LEU 1HD1 :   -0.523:        0

:  1769:A  80 ARG 2HB  :A  72 TRP 2HB  :   -0.444:        0

:  1769:A  53 GLN 1HB  :A  56 LEU 1HD2 :   -0.430:        0

:  1769:A  64 GLU  N   :A  65 PRO  CD  :   -0.429:        0

:  1769:A 114 ALA 3HB  :A 113 LEU  O   :   -0.426:        0

:  1769:A  41 GLN  OE1 :A  41 GLN  N   :   -0.426:        0
:  1769:A  41 GLN 1HB  :A  38 ALA  H   :   -0.402:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.424:        0

:  1769:A  36 LEU  O   :A  37 SER 2HB  :   -0.417:        0
:  1769:A   6 LYS 1HB  :A  36 LEU  HG  :   -0.406:        0

:  1769:A  92 GLU 1HG  :A  89 LEU 1HB  :   -0.416:        0

:  1769:A   7 ILE 2HD1 :A   7 ILE  N   :   -0.404:        0
#sum2 ::6.78 clashscore : 6.78 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199634 potential dots:12480.0 A^2:12 bumps:12 bumps B<40:603.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  70 LEU 1HB  :A  66 LEU 2HD1 :   -0.464:        0

:  1769:A  58 LEU 1HB  :A  99 LEU 1HB  :   -0.458:        0

:  1769:A  63 ALA 2HB  :A   4 ILE 3HG2 :   -0.441:        0

:  1769:A   8 LEU  N   :A   8 LEU 3HD2 :   -0.407:        0

:  1769:A  85 TYR  N   :A  85 TYR  CD1 :   -0.400:        0
#sum2 ::2.83 clashscore : 2.83 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199273 potential dots:12450.0 A^2:5 bumps:5 bumps B<40:669 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  64 GLU 2HB  :A  65 PRO 1HD  :   -0.504:        0
:  1769:A  64 GLU 2HB  :A  65 PRO  CD  :   -0.428:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.473:        0
:  1769:A   4 ILE 2HG1 :A  61 VAL  HB  :   -0.440:        0

:  1769:A 109 LEU  CD1 :A 109 LEU  C   :   -0.456:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.456:        0

:  1769:A 112 HIS 2HB  :A 109 LEU  CA  :   -0.442:        0

:  1769:A  36 LEU 1HB  :A  82 PRO 1HG  :   -0.444:        0

:  1769:A  53 GLN 1HB  :A  56 LEU 1HD2 :   -0.413:        0
:  1769:A  99 LEU 1HB  :A  56 LEU 1HB  :   -0.400:        0
#sum2 ::5.65 clashscore : 5.65 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199548 potential dots:12470.0 A^2:10 bumps:10 bumps B<40:608 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  58 LEU 2HB  :A  97 ALA 3HB  :   -0.552:        0

:  1769:A  95 ARG 2HB  :A  60 ALA 3HB  :   -0.538:        0
:  1769:A  62 GLU  HA  :A   3 LEU  HG  :   -0.464:        0
:  1769:A  60 ALA 1HB  :A   3 LEU 3HD2 :   -0.425:        0

:  1769:A  64 GLU 2HB  :A  65 PRO 2HD  :   -0.493:        0

:  1769:A  90 VAL 1HG2 :A  17 LYS  HA  :   -0.489:        0

:  1769:A 113 LEU  HG  :A 109 LEU  O   :   -0.437:        0
:  1769:A   5 TYR  OH  :A 113 LEU  HA  :   -0.433:        0
:  1769:A 113 LEU 1HD2 :A 109 LEU 3HD1 :   -0.420:        0
:  1769:A  43 GLN 1HB  :A 109 LEU 1HD1 :   -0.407:        0
:  1769:A 109 LEU  HG  :A 109 LEU  H   :   -0.403:        0

:  1769:A  92 GLU 1HB  :A  89 LEU 1HB  :   -0.415:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.401:        0
#sum2 ::7.35 clashscore : 7.35 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199611 potential dots:12480.0 A^2:13 bumps:13 bumps B<40:641 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  51 ARG 1HG  :A  46 ALA 1HB  :   -0.590:        0
:  1769:A  46 ALA 2HB  :A   7 ILE 2HD1 :   -0.466:        0

:  1769:A 106 VAL  O   :A 108 GLN  NE2 :   -0.580:        0
:  1769:A 107 PRO 1HD  :A 106 VAL  H   :   -0.548:        0
:  1769:A 108 GLN  N   :A 108 GLN  NE2 :   -0.451:        0

:  1769:A   5 TYR 2HB  :A  58 LEU 1HD1 :   -0.512:        0
:  1769:A  58 LEU 3HD2 :A 112 HIS 2HB  :   -0.474:        0
:  1769:A  58 LEU 2HB  :A  97 ALA 3HB  :   -0.454:        0

:  1769:A  36 LEU 3HD1 :A   4 ILE 2HG1 :   -0.493:        0
:  1769:A  37 SER  HA  :A  82 PRO 1HD  :   -0.452:        0
:  1769:A  36 LEU  O   :A  37 SER 2HB  :   -0.442:        0

:  1769:A  13 TRP 2HB  :A  10 ARG  HA  :   -0.464:        0

:  1769:A  63 ALA 3HB  :A   2 THR  HB  :   -0.456:        0
:  1769:A   1 MET  O   :A   2 THR  C   :   -0.417:        0

:  1769:A  95 ARG 1HG  :A  94 THR 2HG2 :   -0.402:        0
#sum2 ::8.48 clashscore : 8.48 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199766 potential dots:12490.0 A^2:15 bumps:15 bumps B<40:552.1 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A   6 LYS  HA  :A   6 LYS 1HE  :   -0.704:        0
:  1769:A   6 LYS  CA  :A   6 LYS 1HE  :   -0.473:        0

:  1769:A  35 HIS  O   :A  35 HIS  ND1 :   -0.678:        0
:  1769:A  35 HIS  O   :A  35 HIS  CG  :   -0.525:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.490:        0

:  1769:A  90 VAL 1HG2 :A  17 LYS  HA  :   -0.460:        0

:  1769:A   8 LEU  N   :A   8 LEU 3HD2 :   -0.455:        0

:  1769:A  85 TYR  CD1 :A  85 TYR  N   :   -0.429:        0

:  1769:A  56 LEU  O   :A  56 LEU 2HD1 :   -0.427:        0

:  1769:A 107 PRO 1HD  :A 106 VAL 3HG1 :   -0.420:        0

:  1769:A  74 ALA 2HB  :A  80 ARG 1HG  :   -0.420:        0

:  1769:A 101 LEU  CD2 :A 107 PRO  HA  :   -0.416:        0

:  1769:A  80 ARG 2HB  :A  72 TRP 2HB  :   -0.400:        0

:  1769:A  92 GLU 2HG  :A  89 LEU 1HB  :   -0.412:        0

:  1769:A  84 LEU  HG  :A  86 ARG  H   :   -0.400:        0
#sum2 ::8.48 clashscore : 8.48 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199631 potential dots:12480.0 A^2:15 bumps:15 bumps B<40:629.3 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A   2 THR 2HG2 :A   2 THR  O   :   -0.664:        0
:  1769:A   2 THR  O   :A   2 THR  CG2 :   -0.423:        0

:  1769:A 101 LEU 2HD1 :A 101 LEU  C   :   -0.539:        0

:  1769:A 105 GLY  O   :A 106 VAL  HB  :   -0.485:        0

:  1769:A  21 ARG  H   :A  19 GLN 2HG  :   -0.476:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.466:        0
:  1769:A   4 ILE 2HG1 :A  61 VAL  HB  :   -0.403:        0

:  1769:A 103 ALA  O   :A 104 ASP 1HB  :   -0.463:        0

:  1769:A  58 LEU 2HB  :A  97 ALA 3HB  :   -0.444:        0

:  1769:A  24 GLY 2HA  :A  87 PRO 2HG  :   -0.443:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.436:        0

:  1769:A  99 LEU  C   :A  99 LEU 2HD1 :   -0.425:        0
#sum2 ::6.78 clashscore : 6.78 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199766 potential dots:12490.0 A^2:12 bumps:12 bumps B<40:614.3 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  99 LEU 1HB  :A  56 LEU 1HB  :   -0.522:        0

:  1769:A  22 PHE  O   :A  23 GLU 1HB  :   -0.501:        0
:  1769:A  22 PHE  O   :A  23 GLU  CB  :   -0.467:        0
:  1769:A  22 PHE  CG  :A  23 GLU  N   :   -0.424:        0

:  1769:A  58 LEU 2HB  :A  97 ALA 3HB  :   -0.452:        0
:  1769:A   5 TYR 2HB  :A  58 LEU 1HD1 :   -0.408:        0

:  1769:A  52 GLY  O   :A  53 GLN 1HB  :   -0.438:        0

:  1769:A 109 LEU  HA  :A 112 HIS 2HB  :   -0.436:        0

:  1769:A  90 VAL 1HG2 :A  17 LYS  HA  :   -0.416:        0

:  1769:A  62 GLU  HA  :A   3 LEU 3HD2 :   -0.410:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  N   :   -0.402:        0

:  1769:A  34 ILE  HB  :A  84 LEU 1HB  :   -0.400:        0
#sum2 ::6.78 clashscore : 6.78 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199521 potential dots:12470.0 A^2:12 bumps:12 bumps B<40:621.3 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  62 GLU  O   :A  64 GLU  N   :   -0.460:        0
:  1769:A  64 GLU 2HB  :A  63 ALA  O   :   -0.436:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.444:        0

:  1769:A   6 LYS 2HD  :A  36 LEU 3HD2 :   -0.430:        0

:  1769:A  92 GLU 1HB  :A  89 LEU 1HB  :   -0.428:        0

:  1769:A 109 LEU  HA  :A 112 HIS 2HB  :   -0.427:        0
#sum2 ::3.39 clashscore : 3.39 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199749 potential dots:12480.0 A^2:6 bumps:6 bumps B<40:665.3 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  96 GLU  O   :A  96 GLU 2HG  :   -0.647:        0
:  1769:A  96 GLU  O   :A  96 GLU  CG  :   -0.410:        0

:  1769:A 106 VAL  O   :A 106 VAL 2HG1 :   -0.577:        0
:  1769:A 106 VAL  N   :A 107 PRO  CD  :   -0.499:        0
:  1769:A 108 GLN  H   :A 107 PRO 1HG  :   -0.463:        0
:  1769:A 106 VAL  HA  :A 108 GLN  NE2 :   -0.435:        0

:  1769:A  63 ALA  O   :A  64 GLU 1HB  :   -0.450:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.443:        0

:  1769:A  86 ARG  HA  :A  86 ARG  HE  :   -0.443:        0
:  1769:A  86 ARG  NE  :A  86 ARG  HA  :   -0.443:        0

:  1769:A  95 ARG 1HG  :A  94 THR 2HG2 :   -0.428:        0

:  1769:A   5 TYR 2HB  :A  58 LEU 1HD1 :   -0.403:        0
#sum2 ::6.78 clashscore : 6.78 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199530 potential dots:12470.0 A^2:12 bumps:12 bumps B<40:636.7 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A 114 ALA  O   :A 116 GLU  N   :   -0.505:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.478:        0

:  1769:A  58 LEU 2HB  :A  97 ALA 3HB  :   -0.454:        0

:  1769:A  36 LEU 1HB  :A  82 PRO 1HG  :   -0.453:        0
:  1769:A  82 PRO 1HG  :A  36 LEU  CB  :   -0.434:        0
:  1769:A  36 LEU 1HD1 :A  84 LEU 1HB  :   -0.428:        0

:  1769:A  65 PRO 1HD  :A  64 GLU  H   :   -0.431:        0

:  1769:A  90 VAL 1HG2 :A  17 LYS  HA  :   -0.429:        0

:  1769:A  23 GLU 1HG  :A  87 PRO 2HB  :   -0.412:        0

:  1769:A 109 LEU 2HD1 :A 109 LEU  N   :   -0.408:        0

:  1769:A  33 PHE 1HB  :A  32 GLY  O   :   -0.407:        0

:  1769:A  70 LEU 2HD1 :A  70 LEU  C   :   -0.406:        0
#sum2 ::6.78 clashscore : 6.78 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199520 potential dots:12470.0 A^2:12 bumps:12 bumps B<40:613.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1769:A  99 LEU 1HB  :A  56 LEU 1HB  :   -0.592:        0

:  1769:A 107 PRO 1HG  :A  46 ALA 1HB  :   -0.542:        0

:  1769:A  80 ARG  HA  :A  74 ALA 2HB  :   -0.463:        0

:  1769:A  58 LEU 2HB  :A  97 ALA 3HB  :   -0.459:        0

:  1769:A  61 VAL 2HG2 :A  93 VAL  HA  :   -0.439:        0

:  1769:A   8 LEU 3HD2 :A   8 LEU  H   :   -0.427:        0

:  1769:A  84 LEU  HG  :A  86 ARG  H   :   -0.424:        0

:  1769:A  67 GLY  O   :A  68 GLU 1HB  :   -0.421:        0

:  1769:A  66 LEU 1HB  :A  70 LEU 2HB  :   -0.420:        0

:  1769:A  76 ARG 1HB  :A  75 SER  O   :   -0.412:        0
#sum2 ::5.65 clashscore : 5.65 clashscore B<40 
#summary::1769 atoms:1769 atoms B<40:199525 potential dots:12470.0 A^2:10 bumps:10 bumps B<40:622.9 score

Output from PDB validation software

Summary from PDB validation

                                                       May. 9, 21:47:34 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.

      none



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   0.012 Angstroms

All covalent bonds lie within a 6.0*RMSD range about the 
standard dictionary values.

    *** Covalent Angle Values:


The RMS deviation for covalent angles relative to the standard 
dictionary is    0.7 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
--------------------------------------------------------------------------------
     4.2    PRO       A      107         7   N    -  CA   -  C      116.0     111.8
     4.2    GLN       A      108         7   N    -  CA   -  C      115.4     111.2
     4.6    PRO       A       65        11   N    -  CA   -  C      116.4     111.8
     4.6    VAL       A      106        13   N    -  CA   -  C      115.8     111.2
     4.4    VAL       A      106        13   CA   -  C    -  N      121.3     116.9
     4.1    ALA       A       63        17   N    -  CA   -  C      115.3     111.2


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       GLN       19      1HE2
  1    A       GLN       19      2HE2
  1    A       GLN       41      1HE2
  1    A       GLN       41      2HE2
  1    A       GLN       43      1HE2
  1    A       GLN       43      2HE2
  1    A       GLN       53      1HE2
  1    A       GLN       53      2HE2
  1    A       ASN       55      1HD2
  1    A       ASN       55      2HD2
  1    A       GLN      108      1HE2
  1    A       GLN      108      2HE2
  2    A       GLN       19      1HE2
  2    A       GLN       19      2HE2
  2    A       GLN       41      1HE2
  2    A       GLN       41      2HE2
  2    A       GLN       43      1HE2
  2    A       GLN       43      2HE2
  2    A       GLN       53      1HE2
  2    A       GLN       53      2HE2
  2    A       ASN       55      1HD2
  2    A       ASN       55      2HD2
  2    A       GLN      108      1HE2
  2    A       GLN      108      2HE2
  3    A       GLN       19      1HE2
  3    A       GLN       19      2HE2
  3    A       GLN       41      1HE2
  3    A       GLN       41      2HE2
  3    A       GLN       43      1HE2
  3    A       GLN       43      2HE2
  3    A       GLN       53      1HE2
  3    A       GLN       53      2HE2
  3    A       ASN       55      1HD2
  3    A       ASN       55      2HD2
  3    A       GLN      108      1HE2
  3    A       GLN      108      2HE2
  4    A       GLN       19      1HE2
  4    A       GLN       19      2HE2
  4    A       GLN       41      1HE2
  4    A       GLN       41      2HE2
  4    A       GLN       43      1HE2
  4    A       GLN       43      2HE2
  4    A       GLN       53      1HE2
  4    A       GLN       53      2HE2
  4    A       ASN       55      1HD2
  4    A       ASN       55      2HD2
  4    A       GLN      108      1HE2
  4    A       GLN      108      2HE2
  5    A       GLN       19      1HE2
  5    A       GLN       19      2HE2
  5    A       GLN       41      1HE2
  5    A       GLN       41      2HE2
  5    A       GLN       43      1HE2
  5    A       GLN       43      2HE2
  5    A       GLN       53      1HE2
  5    A       GLN       53      2HE2
  5    A       ASN       55      1HD2
  5    A       ASN       55      2HD2
  5    A       GLN      108      1HE2
  5    A       GLN      108      2HE2
  6    A       GLN       19      1HE2
  6    A       GLN       19      2HE2
  6    A       GLN       41      1HE2
  6    A       GLN       41      2HE2
  6    A       GLN       43      1HE2
  6    A       GLN       43      2HE2
  6    A       GLN       53      1HE2
  6    A       GLN       53      2HE2
  6    A       ASN       55      1HD2
  6    A       ASN       55      2HD2
  6    A       GLN      108      1HE2
  6    A       GLN      108      2HE2
  7    A       GLN       19      1HE2
  7    A       GLN       19      2HE2
  7    A       GLN       41      1HE2
  7    A       GLN       41      2HE2
  7    A       GLN       43      1HE2
  7    A       GLN       43      2HE2
  7    A       GLN       53      1HE2
  7    A       GLN       53      2HE2
  7    A       ASN       55      1HD2
  7    A       ASN       55      2HD2
  7    A       GLN      108      1HE2
  7    A       GLN      108      2HE2
  8    A       GLN       19      1HE2
  8    A       GLN       19      2HE2
  8    A       GLN       41      1HE2
  8    A       GLN       41      2HE2
  8    A       GLN       43      1HE2
  8    A       GLN       43      2HE2
  8    A       GLN       53      1HE2
  8    A       GLN       53      2HE2
  8    A       ASN       55      1HD2
  8    A       ASN       55      2HD2
  8    A       GLN      108      1HE2
  8    A       GLN      108      2HE2
  9    A       GLN       19      1HE2
  9    A       GLN       19      2HE2
  9    A       GLN       41      1HE2
  9    A       GLN       41      2HE2
  9    A       GLN       43      1HE2
  9    A       GLN       43      2HE2
  9    A       GLN       53      1HE2
  9    A       GLN       53      2HE2
  9    A       ASN       55      1HD2
  9    A       ASN       55      2HD2
  9    A       GLN      108      1HE2
  9    A       GLN      108      2HE2
 10    A       GLN       19      1HE2
 10    A       GLN       19      2HE2
 10    A       GLN       41      1HE2
 10    A       GLN       41      2HE2
 10    A       GLN       43      1HE2
 10    A       GLN       43      2HE2
 10    A       GLN       53      1HE2
 10    A       GLN       53      2HE2
 10    A       ASN       55      1HD2
 10    A       ASN       55      2HD2
 10    A       GLN      108      1HE2
 10    A       GLN      108      2HE2
 11    A       GLN       19      1HE2
 11    A       GLN       19      2HE2
 11    A       GLN       41      1HE2
 11    A       GLN       41      2HE2
 11    A       GLN       43      1HE2
 11    A       GLN       43      2HE2
 11    A       GLN       53      1HE2
 11    A       GLN       53      2HE2
 11    A       ASN       55      1HD2
 11    A       ASN       55      2HD2
 11    A       GLN      108      1HE2
 11    A       GLN      108      2HE2
 12    A       GLN       19      1HE2
 12    A       GLN       19      2HE2
 12    A       GLN       41      1HE2
 12    A       GLN       41      2HE2
 12    A       GLN       43      1HE2
 12    A       GLN       43      2HE2
 12    A       GLN       53      1HE2
 12    A       GLN       53      2HE2
 12    A       ASN       55      1HD2
 12    A       ASN       55      2HD2
 12    A       GLN      108      1HE2
 12    A       GLN      108      2HE2
 13    A       GLN       19      1HE2
 13    A       GLN       19      2HE2
 13    A       GLN       41      1HE2
 13    A       GLN       41      2HE2
 13    A       GLN       43      1HE2
 13    A       GLN       43      2HE2
 13    A       GLN       53      1HE2
 13    A       GLN       53      2HE2
 13    A       ASN       55      1HD2
 13    A       ASN       55      2HD2
 13    A       GLN      108      1HE2
 13    A       GLN      108      2HE2
 14    A       GLN       19      1HE2
 14    A       GLN       19      2HE2
 14    A       GLN       41      1HE2
 14    A       GLN       41      2HE2
 14    A       GLN       43      1HE2
 14    A       GLN       43      2HE2
 14    A       GLN       53      1HE2
 14    A       GLN       53      2HE2
 14    A       ASN       55      1HD2
 14    A       ASN       55      2HD2
 14    A       GLN      108      1HE2
 14    A       GLN      108      2HE2
 15    A       GLN       19      1HE2
 15    A       GLN       19      2HE2
 15    A       GLN       41      1HE2
 15    A       GLN       41      2HE2
 15    A       GLN       43      1HE2
 15    A       GLN       43      2HE2
 15    A       GLN       53      1HE2
 15    A       GLN       53      2HE2
 15    A       ASN       55      1HD2
 15    A       ASN       55      2HD2
 15    A       GLN      108      1HE2
 15    A       GLN      108      2HE2
 16    A       GLN       19      1HE2
 16    A       GLN       19      2HE2
 16    A       GLN       41      1HE2
 16    A       GLN       41      2HE2
 16    A       GLN       43      1HE2
 16    A       GLN       43      2HE2
 16    A       GLN       53      1HE2
 16    A       GLN       53      2HE2
 16    A       ASN       55      1HD2
 16    A       ASN       55      2HD2
 16    A       GLN      108      1HE2
 16    A       GLN      108      2HE2
 17    A       GLN       19      1HE2
 17    A       GLN       19      2HE2
 17    A       GLN       41      1HE2
 17    A       GLN       41      2HE2
 17    A       GLN       43      1HE2
 17    A       GLN       43      2HE2
 17    A       GLN       53      1HE2
 17    A       GLN       53      2HE2
 17    A       ASN       55      1HD2
 17    A       ASN       55      2HD2
 17    A       GLN      108      1HE2
 17    A       GLN      108      2HE2
 18    A       GLN       19      1HE2
 18    A       GLN       19      2HE2
 18    A       GLN       41      1HE2
 18    A       GLN       41      2HE2
 18    A       GLN       43      1HE2
 18    A       GLN       43      2HE2
 18    A       GLN       53      1HE2
 18    A       GLN       53      2HE2
 18    A       ASN       55      1HD2
 18    A       ASN       55      2HD2
 18    A       GLN      108      1HE2
 18    A       GLN      108      2HE2
 19    A       GLN       19      1HE2
 19    A       GLN       19      2HE2
 19    A       GLN       41      1HE2
 19    A       GLN       41      2HE2
 19    A       GLN       43      1HE2
 19    A       GLN       43      2HE2
 19    A       GLN       53      1HE2
 19    A       GLN       53      2HE2
 19    A       ASN       55      1HD2
 19    A       ASN       55      2HD2
 19    A       GLN      108      1HE2
 19    A       GLN      108      2HE2
 20    A       GLN       19      1HE2
 20    A       GLN       19      2HE2
 20    A       GLN       41      1HE2
 20    A       GLN       41      2HE2
 20    A       GLN       43      1HE2
 20    A       GLN       43      2HE2
 20    A       GLN       53      1HE2
 20    A       GLN       53      2HE2
 20    A       ASN       55      1HD2
 20    A       ASN       55      2HD2
 20    A       GLN      108      1HE2
 20    A       GLN      108      2HE2

OTHER IMPORTANT ISSUES



==> The following residues have missing atoms:                        

     RES MOD#C SEQ          ATOMS

     GLU(  1 A  12)         HE2 
     ASP(  1 A  14)         HD2 
     GLU(  1 A  23)         HE2 
     ASP(  1 A  28)         HD2 
     ASP(  1 A  31)         HD2 
     HIS(  1 A  35)         HD1 
     GLU(  1 A  40)         HE2 
     GLU(  1 A  44)         HE2 
     GLU(  1 A  62)         HE2 
     GLU(  1 A  64)         HE2 
     GLU(  1 A  68)         HE2 
     ASP(  1 A  69)         HD2 
     GLU(  1 A  73)         HE2 
     HIS(  1 A  83)         HD1 
     GLU(  1 A  92)         HE2 
     GLU(  1 A  96)         HE2 
     ASP(  1 A  98)         HD2 
     ASP(  1 A 100)         HD2 
     ASP(  1 A 102)         HD2 
     ASP(  1 A 104)         HD2 
     ASP(  1 A 111)         HD2 
     HIS(  1 A 112)         HD1 
     GLU(  1 A 116)         HE2 
     GLU(  2 A  12)         HE2 
     ASP(  2 A  14)         HD2 
     GLU(  2 A  23)         HE2 
     ASP(  2 A  28)         HD2 
     ASP(  2 A  31)         HD2 
     HIS(  2 A  35)         HD1 
     GLU(  2 A  40)         HE2 
     GLU(  2 A  44)         HE2 
     GLU(  2 A  62)         HE2 
     GLU(  2 A  64)         HE2 
     GLU(  2 A  68)         HE2 
     ASP(  2 A  69)         HD2 
     GLU(  2 A  73)         HE2 
     HIS(  2 A  83)         HD1 
     GLU(  2 A  92)         HE2 
     GLU(  2 A  96)         HE2 
     ASP(  2 A  98)         HD2 
     ASP(  2 A 100)         HD2 
     ASP(  2 A 102)         HD2 
     ASP(  2 A 104)         HD2 
     ASP(  2 A 111)         HD2 
     HIS(  2 A 112)         HD1 
     GLU(  2 A 116)         HE2 
     GLU(  3 A  12)         HE2 
     ASP(  3 A  14)         HD2 
     GLU(  3 A  23)         HE2 
     ASP(  3 A  28)         HD2 
     ASP(  3 A  31)         HD2 
     HIS(  3 A  35)         HD1 
     GLU(  3 A  40)         HE2 
     GLU(  3 A  44)         HE2 
     GLU(  3 A  62)         HE2 
     GLU(  3 A  64)         HE2 
     GLU(  3 A  68)         HE2 
     ASP(  3 A  69)         HD2 
     GLU(  3 A  73)         HE2 
     HIS(  3 A  83)         HD1 
     GLU(  3 A  92)         HE2 
     GLU(  3 A  96)         HE2 
     ASP(  3 A  98)         HD2 
     ASP(  3 A 100)         HD2 
     ASP(  3 A 102)         HD2 
     ASP(  3 A 104)         HD2 
     ASP(  3 A 111)         HD2 
     HIS(  3 A 112)         HD1 
     GLU(  3 A 116)         HE2 
     GLU(  4 A  12)         HE2 
     ASP(  4 A  14)         HD2 
     GLU(  4 A  23)         HE2 
     ASP(  4 A  28)         HD2 
     ASP(  4 A  31)         HD2 
     HIS(  4 A  35)         HD1 
     GLU(  4 A  40)         HE2 
     GLU(  4 A  44)         HE2 
     GLU(  4 A  62)         HE2 
     GLU(  4 A  64)         HE2 
     GLU(  4 A  68)         HE2 
     ASP(  4 A  69)         HD2 
     GLU(  4 A  73)         HE2 
     HIS(  4 A  83)         HD1 
     GLU(  4 A  92)         HE2 
     GLU(  4 A  96)         HE2 
     ASP(  4 A  98)         HD2 
     ASP(  4 A 100)         HD2 
     ASP(  4 A 102)         HD2 
     ASP(  4 A 104)         HD2 
     ASP(  4 A 111)         HD2 
     HIS(  4 A 112)         HD1 
     GLU(  4 A 116)         HE2 
     GLU(  5 A  12)         HE2 
     ASP(  5 A  14)         HD2 
     GLU(  5 A  23)         HE2 
     ASP(  5 A  28)         HD2 
     ASP(  5 A  31)         HD2 
     HIS(  5 A  35)         HD1 
     GLU(  5 A  40)         HE2 
     GLU(  5 A  44)         HE2 
     GLU(  5 A  62)         HE2 
     GLU(  5 A  64)         HE2 
     GLU(  5 A  68)         HE2 
     ASP(  5 A  69)         HD2 
     GLU(  5 A  73)         HE2 
     HIS(  5 A  83)         HD1 
     GLU(  5 A  92)         HE2 
     GLU(  5 A  96)         HE2 
     ASP(  5 A  98)         HD2 
     ASP(  5 A 100)         HD2 
     ASP(  5 A 102)         HD2 
     ASP(  5 A 104)         HD2 
     ASP(  5 A 111)         HD2 
     HIS(  5 A 112)         HD1 
     GLU(  5 A 116)         HE2 
     GLU(  6 A  12)         HE2 
     ASP(  6 A  14)         HD2 
     GLU(  6 A  23)         HE2 
     ASP(  6 A  28)         HD2 
     ASP(  6 A  31)         HD2 
     HIS(  6 A  35)         HD1 
     GLU(  6 A  40)         HE2 
     GLU(  6 A  44)         HE2 
     GLU(  6 A  62)         HE2 
     GLU(  6 A  64)         HE2 
     GLU(  6 A  68)         HE2 
     ASP(  6 A  69)         HD2 
     GLU(  6 A  73)         HE2 
     HIS(  6 A  83)         HD1 
     GLU(  6 A  92)         HE2 
     GLU(  6 A  96)         HE2 
     ASP(  6 A  98)         HD2 
     ASP(  6 A 100)         HD2 
     ASP(  6 A 102)         HD2 
     ASP(  6 A 104)         HD2 
     ASP(  6 A 111)         HD2 
     HIS(  6 A 112)         HD1 
     GLU(  6 A 116)         HE2 
     GLU(  7 A  12)         HE2 
     ASP(  7 A  14)         HD2 
     GLU(  7 A  23)         HE2 
     ASP(  7 A  28)         HD2 
     ASP(  7 A  31)         HD2 
     HIS(  7 A  35)         HD1 
     GLU(  7 A  40)         HE2 
     GLU(  7 A  44)         HE2 
     GLU(  7 A  62)         HE2 
     GLU(  7 A  64)         HE2 
     GLU(  7 A  68)         HE2 
     ASP(  7 A  69)         HD2 
     GLU(  7 A  73)         HE2 
     HIS(  7 A  83)         HD1 
     GLU(  7 A  92)         HE2 
     GLU(  7 A  96)         HE2 
     ASP(  7 A  98)         HD2 
     ASP(  7 A 100)         HD2 
     ASP(  7 A 102)         HD2 
     ASP(  7 A 104)         HD2 
     ASP(  7 A 111)         HD2 
     HIS(  7 A 112)         HD1 
     GLU(  7 A 116)         HE2 
     GLU(  8 A  12)         HE2 
     ASP(  8 A  14)         HD2 
     GLU(  8 A  23)         HE2 
     ASP(  8 A  28)         HD2 
     ASP(  8 A  31)         HD2 
     HIS(  8 A  35)         HD1 
     GLU(  8 A  40)         HE2 
     GLU(  8 A  44)         HE2 
     GLU(  8 A  62)         HE2 
     GLU(  8 A  64)         HE2 
     GLU(  8 A  68)         HE2 
     ASP(  8 A  69)         HD2 
     GLU(  8 A  73)         HE2 
     HIS(  8 A  83)         HD1 
     GLU(  8 A  92)         HE2 
     GLU(  8 A  96)         HE2 
     ASP(  8 A  98)         HD2 
     ASP(  8 A 100)         HD2 
     ASP(  8 A 102)         HD2 
     ASP(  8 A 104)         HD2 
     ASP(  8 A 111)         HD2 
     HIS(  8 A 112)         HD1 
     GLU(  8 A 116)         HE2 
     GLU(  9 A  12)         HE2 
     ASP(  9 A  14)         HD2 
     GLU(  9 A  23)         HE2 
     ASP(  9 A  28)         HD2 
     ASP(  9 A  31)         HD2 
     HIS(  9 A  35)         HD1 
     GLU(  9 A  40)         HE2 
     GLU(  9 A  44)         HE2 
     GLU(  9 A  62)         HE2 
     GLU(  9 A  64)         HE2 
     GLU(  9 A  68)         HE2 
     ASP(  9 A  69)         HD2 
     GLU(  9 A  73)         HE2 
     HIS(  9 A  83)         HD1 
     GLU(  9 A  92)         HE2 
     GLU(  9 A  96)         HE2 
     ASP(  9 A  98)         HD2 
     ASP(  9 A 100)         HD2 
     ASP(  9 A 102)         HD2 
     ASP(  9 A 104)         HD2 
     ASP(  9 A 111)         HD2 
     HIS(  9 A 112)         HD1 
     GLU(  9 A 116)         HE2 
     GLU( 10 A  12)         HE2 
     ASP( 10 A  14)         HD2 
     GLU( 10 A  23)         HE2 
     ASP( 10 A  28)         HD2 
     ASP( 10 A  31)         HD2 
     HIS( 10 A  35)         HD1 
     GLU( 10 A  40)         HE2 
     GLU( 10 A  44)         HE2 
     GLU( 10 A  62)         HE2 
     GLU( 10 A  64)         HE2 
     GLU( 10 A  68)         HE2 
     ASP( 10 A  69)         HD2 
     GLU( 10 A  73)         HE2 
     HIS( 10 A  83)         HD1 
     GLU( 10 A  92)         HE2 
     GLU( 10 A  96)         HE2 
     ASP( 10 A  98)         HD2 
     ASP( 10 A 100)         HD2 
     ASP( 10 A 102)         HD2 
     ASP( 10 A 104)         HD2 
     ASP( 10 A 111)         HD2 
     HIS( 10 A 112)         HD1 
     GLU( 10 A 116)         HE2 
     GLU( 11 A  12)         HE2 
     ASP( 11 A  14)         HD2 
     GLU( 11 A  23)         HE2 
     ASP( 11 A  28)         HD2 
     ASP( 11 A  31)         HD2 
     HIS( 11 A  35)         HD1 
     GLU( 11 A  40)         HE2 
     GLU( 11 A  44)         HE2 
     GLU( 11 A  62)         HE2 
     GLU( 11 A  64)         HE2 
     GLU( 11 A  68)         HE2 
     ASP( 11 A  69)         HD2 
     GLU( 11 A  73)         HE2 
     HIS( 11 A  83)         HD1 
     GLU( 11 A  92)         HE2 
     GLU( 11 A  96)         HE2 
     ASP( 11 A  98)         HD2 
     ASP( 11 A 100)         HD2 
     ASP( 11 A 102)         HD2 
     ASP( 11 A 104)         HD2 
     ASP( 11 A 111)         HD2 
     HIS( 11 A 112)         HD1 
     GLU( 11 A 116)         HE2 
     GLU( 12 A  12)         HE2 
     ASP( 12 A  14)         HD2 
     GLU( 12 A  23)         HE2 
     ASP( 12 A  28)         HD2 
     ASP( 12 A  31)         HD2 
     HIS( 12 A  35)         HD1 
     GLU( 12 A  40)         HE2 
     GLU( 12 A  44)         HE2 
     GLU( 12 A  62)         HE2 
     GLU( 12 A  64)         HE2 
     GLU( 12 A  68)         HE2 
     ASP( 12 A  69)         HD2 
     GLU( 12 A  73)         HE2 
     HIS( 12 A  83)         HD1 
     GLU( 12 A  92)         HE2 
     GLU( 12 A  96)         HE2 
     ASP( 12 A  98)         HD2 
     ASP( 12 A 100)         HD2 
     ASP( 12 A 102)         HD2 
     ASP( 12 A 104)         HD2 
     ASP( 12 A 111)         HD2 
     HIS( 12 A 112)         HD1 
     GLU( 12 A 116)         HE2 
     GLU( 13 A  12)         HE2 
     ASP( 13 A  14)         HD2 
     GLU( 13 A  23)         HE2 
     ASP( 13 A  28)         HD2 
     ASP( 13 A  31)         HD2 
     HIS( 13 A  35)         HD1 
     GLU( 13 A  40)         HE2 
     GLU( 13 A  44)         HE2 
     GLU( 13 A  62)         HE2 
     GLU( 13 A  64)         HE2 
     GLU( 13 A  68)         HE2 
     ASP( 13 A  69)         HD2 
     GLU( 13 A  73)         HE2 
     HIS( 13 A  83)         HD1 
     GLU( 13 A  92)         HE2 
     GLU( 13 A  96)         HE2 
     ASP( 13 A  98)         HD2 
     ASP( 13 A 100)         HD2 
     ASP( 13 A 102)         HD2 
     ASP( 13 A 104)         HD2 
     ASP( 13 A 111)         HD2 
     HIS( 13 A 112)         HD1 
     GLU( 13 A 116)         HE2 
     GLU( 14 A  12)         HE2 
     ASP( 14 A  14)         HD2 
     GLU( 14 A  23)         HE2 
     ASP( 14 A  28)         HD2 
     ASP( 14 A  31)         HD2 
     HIS( 14 A  35)         HD1 
     GLU( 14 A  40)         HE2 
     GLU( 14 A  44)         HE2 
     GLU( 14 A  62)         HE2 
     GLU( 14 A  64)         HE2 
     GLU( 14 A  68)         HE2 
     ASP( 14 A  69)         HD2 
     GLU( 14 A  73)         HE2 
     HIS( 14 A  83)         HD1 
     GLU( 14 A  92)         HE2 
     GLU( 14 A  96)         HE2 
     ASP( 14 A  98)         HD2 
     ASP( 14 A 100)         HD2 
     ASP( 14 A 102)         HD2 
     ASP( 14 A 104)         HD2 
     ASP( 14 A 111)         HD2 
     HIS( 14 A 112)         HD1 
     GLU( 14 A 116)         HE2 
     GLU( 15 A  12)         HE2 
     ASP( 15 A  14)         HD2 
     GLU( 15 A  23)         HE2 
     ASP( 15 A  28)         HD2 
     ASP( 15 A  31)         HD2 
     HIS( 15 A  35)         HD1 
     GLU( 15 A  40)         HE2 
     GLU( 15 A  44)         HE2 
     GLU( 15 A  62)         HE2 
     GLU( 15 A  64)         HE2 
     GLU( 15 A  68)         HE2 
     ASP( 15 A  69)         HD2 
     GLU( 15 A  73)         HE2 
     HIS( 15 A  83)         HD1 
     GLU( 15 A  92)         HE2 
     GLU( 15 A  96)         HE2 
     ASP( 15 A  98)         HD2 
     ASP( 15 A 100)         HD2 
     ASP( 15 A 102)         HD2 
     ASP( 15 A 104)         HD2 
     ASP( 15 A 111)         HD2 
     HIS( 15 A 112)         HD1 
     GLU( 15 A 116)         HE2 
     GLU( 16 A  12)         HE2 
     ASP( 16 A  14)         HD2 
     GLU( 16 A  23)         HE2 
     ASP( 16 A  28)         HD2 
     ASP( 16 A  31)         HD2 
     HIS( 16 A  35)         HD1 
     GLU( 16 A  40)         HE2 
     GLU( 16 A  44)         HE2 
     GLU( 16 A  62)         HE2 
     GLU( 16 A  64)         HE2 
     GLU( 16 A  68)         HE2 
     ASP( 16 A  69)         HD2 
     GLU( 16 A  73)         HE2 
     HIS( 16 A  83)         HD1 
     GLU( 16 A  92)         HE2 
     GLU( 16 A  96)         HE2 
     ASP( 16 A  98)         HD2 
     ASP( 16 A 100)         HD2 
     ASP( 16 A 102)         HD2 
     ASP( 16 A 104)         HD2 
     ASP( 16 A 111)         HD2 
     HIS( 16 A 112)         HD1 
     GLU( 16 A 116)         HE2 
     GLU( 17 A  12)         HE2 
     ASP( 17 A  14)         HD2 
     GLU( 17 A  23)         HE2 
     ASP( 17 A  28)         HD2 
     ASP( 17 A  31)         HD2 
     HIS( 17 A  35)         HD1 
     GLU( 17 A  40)         HE2 
     GLU( 17 A  44)         HE2 
     GLU( 17 A  62)         HE2 
     GLU( 17 A  64)         HE2 
     GLU( 17 A  68)         HE2 
     ASP( 17 A  69)         HD2 
     GLU( 17 A  73)         HE2 
     HIS( 17 A  83)         HD1 
     GLU( 17 A  92)         HE2 
     GLU( 17 A  96)         HE2 
     ASP( 17 A  98)         HD2 
     ASP( 17 A 100)         HD2 
     ASP( 17 A 102)         HD2 
     ASP( 17 A 104)         HD2 
     ASP( 17 A 111)         HD2 
     HIS( 17 A 112)         HD1 
     GLU( 17 A 116)         HE2 
     GLU( 18 A  12)         HE2 
     ASP( 18 A  14)         HD2 
     GLU( 18 A  23)         HE2 
     ASP( 18 A  28)         HD2 
     ASP( 18 A  31)         HD2 
     HIS( 18 A  35)         HD1 
     GLU( 18 A  40)         HE2 
     GLU( 18 A  44)         HE2 
     GLU( 18 A  62)         HE2 
     GLU( 18 A  64)         HE2 
     GLU( 18 A  68)         HE2 
     ASP( 18 A  69)         HD2 
     GLU( 18 A  73)         HE2 
     HIS( 18 A  83)         HD1 
     GLU( 18 A  92)         HE2 
     GLU( 18 A  96)         HE2 
     ASP( 18 A  98)         HD2 
     ASP( 18 A 100)         HD2 
     ASP( 18 A 102)         HD2 
     ASP( 18 A 104)         HD2 
     ASP( 18 A 111)         HD2 
     HIS( 18 A 112)         HD1 
     GLU( 18 A 116)         HE2 
     GLU( 19 A  12)         HE2 
     ASP( 19 A  14)         HD2 
     GLU( 19 A  23)         HE2 
     ASP( 19 A  28)         HD2 
     ASP( 19 A  31)         HD2 
     HIS( 19 A  35)         HD1 
     GLU( 19 A  40)         HE2 
     GLU( 19 A  44)         HE2 
     GLU( 19 A  62)         HE2 
     GLU( 19 A  64)         HE2 
     GLU( 19 A  68)         HE2 
     ASP( 19 A  69)         HD2 
     GLU( 19 A  73)         HE2 
     HIS( 19 A  83)         HD1 
     GLU( 19 A  92)         HE2 
     GLU( 19 A  96)         HE2 
     ASP( 19 A  98)         HD2 
     ASP( 19 A 100)         HD2 
     ASP( 19 A 102)         HD2 
     ASP( 19 A 104)         HD2 
     ASP( 19 A 111)         HD2 
     HIS( 19 A 112)         HD1 
     GLU( 19 A 116)         HE2 
     GLU( 20 A  12)         HE2 
     ASP( 20 A  14)         HD2 
     GLU( 20 A  23)         HE2 
     ASP( 20 A  28)         HD2 
     ASP( 20 A  31)         HD2 
     HIS( 20 A  35)         HD1 
     GLU( 20 A  40)         HE2 
     GLU( 20 A  44)         HE2 
     GLU( 20 A  62)         HE2 
     GLU( 20 A  64)         HE2 
     GLU( 20 A  68)         HE2 
     ASP( 20 A  69)         HD2 
     GLU( 20 A  73)         HE2 
     HIS( 20 A  83)         HD1 
     GLU( 20 A  92)         HE2 
     GLU( 20 A  96)         HE2 
     ASP( 20 A  98)         HD2 
     ASP( 20 A 100)         HD2 
     ASP( 20 A 102)         HD2 
     ASP( 20 A 104)         HD2 
     ASP( 20 A 111)         HD2 
     HIS( 20 A 112)         HD1 
     GLU( 20 A 116)         HE2 
==> The following residues have extra atoms:                         
    
     RES MOD#C SEQ          ATOMS
    
     GLU(  1 A 116)          O2 
     GLU(  2 A 116)          O2 
     GLU(  3 A 116)          O2 
     GLU(  4 A 116)          O2 
     GLU(  5 A 116)          O2 
     GLU(  6 A 116)          O2 
     GLU(  7 A 116)          O2 
     GLU(  8 A 116)          O2 
     GLU(  9 A 116)          O2 
     GLU( 10 A 116)          O2 
     GLU( 11 A 116)          O2 
     GLU( 12 A 116)          O2 
     GLU( 13 A 116)          O2 
     GLU( 14 A 116)          O2 
     GLU( 15 A 116)          O2 
     GLU( 16 A 116)          O2 
     GLU( 17 A 116)          O2 
     GLU( 18 A 116)          O2 
     GLU( 19 A 116)          O2 
     GLU( 20 A 116)          O2 


CCR55_R3Cons_em_bcr3.pdb: Missing KEYWDS records

CCR55_R3Cons_em_bcr3.pdb: Missing TITLE record