NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384126 |
1k9q   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k9q
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 331
_Distance_constraint_stats_list.Viol_count 319
_Distance_constraint_stats_list.Viol_total 519.587
_Distance_constraint_stats_list.Viol_max 0.875
_Distance_constraint_stats_list.Viol_rms 0.0347
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0814
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 0.147 0.107 19 0 "[ . 1 . 2]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASP 0.040 0.025 6 0 "[ . 1 . 2]"
1 7 VAL 0.043 0.025 6 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.051 0.028 16 0 "[ . 1 . 2]"
1 10 PRO 0.660 0.083 4 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 5.758 0.408 18 0 "[ . 1 . 2]"
1 13 TRP 1.221 0.083 4 0 "[ . 1 . 2]"
1 14 GLU 0.001 0.001 11 0 "[ . 1 . 2]"
1 15 MET 6.571 0.182 17 0 "[ . 1 . 2]"
1 16 ALA 0.059 0.025 11 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 THR 0.241 0.032 5 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.266 0.079 8 0 "[ . 1 . 2]"
1 21 GLY 2.460 0.195 9 0 "[ . 1 . 2]"
1 22 GLN 3.256 0.875 17 3 "[ . 1* -. + 2]"
1 23 ARG 10.567 0.875 17 8 "[ . * 1* ***-+* 2]"
1 24 TYR 1.395 0.188 12 0 "[ . 1 . 2]"
1 25 PHE 5.176 0.701 13 5 "[ . * 1 + *- * 2]"
1 26 LEU 6.097 0.182 17 0 "[ . 1 . 2]"
1 27 ASN 0.168 0.054 16 0 "[ . 1 . 2]"
1 28 HIS 0.001 0.001 11 0 "[ . 1 . 2]"
1 29 ILE 5.944 0.408 18 0 "[ . 1 . 2]"
1 30 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 0.226 0.036 1 0 "[ . 1 . 2]"
1 33 THR 0.261 0.036 1 0 "[ . 1 . 2]"
1 34 THR 0.169 0.025 2 0 "[ . 1 . 2]"
1 35 TRP 0.466 0.232 14 0 "[ . 1 . 2]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASP 0.316 0.316 8 0 "[ . 1 . 2]"
1 38 PRO 0.151 0.035 13 0 "[ . 1 . 2]"
1 39 ARG 0.019 0.012 5 0 "[ . 1 . 2]"
1 40 LYS 0.159 0.107 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 GLU H 1 3 ILE H 5.000 . 5.750 3.904 2.658 4.700 . 0 0 "[ . 1 . 2]" 1
2 1 3 ILE HA 1 4 PRO HD3 3.500 . 4.250 2.393 2.175 3.017 . 0 0 "[ . 1 . 2]" 1
3 1 3 ILE HA 1 4 PRO HD2 3.500 . 4.250 2.262 2.036 2.415 . 0 0 "[ . 1 . 2]" 1
4 1 3 ILE HB 1 4 PRO HD3 5.000 . 5.750 4.739 3.668 5.112 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE HB 1 4 PRO HD2 5.000 . 5.750 4.118 2.347 4.930 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE MG 1 4 PRO HD3 5.000 . 5.750 4.138 3.095 4.651 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE MG 1 4 PRO HD2 4.500 . 5.250 3.370 1.815 4.551 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE MD 1 4 PRO HD3 5.000 . 5.750 4.098 3.017 4.857 . 0 0 "[ . 1 . 2]" 1
9 1 3 ILE MD 1 4 PRO HD2 5.000 . 5.750 3.236 1.897 4.691 . 0 0 "[ . 1 . 2]" 1
10 1 3 ILE MD 1 40 LYS HA 5.000 . 5.750 4.077 2.752 4.832 . 0 0 "[ . 1 . 2]" 1
11 1 3 ILE MD 1 40 LYS HB3 5.000 . 5.750 4.356 1.940 5.857 0.107 19 0 "[ . 1 . 2]" 1
12 1 3 ILE MD 1 40 LYS QG 5.000 . 5.750 3.053 1.760 4.054 0.040 17 0 "[ . 1 . 2]" 1
13 1 3 ILE MD 1 40 LYS QD 5.000 . 5.750 3.370 1.892 4.022 . 0 0 "[ . 1 . 2]" 1
14 1 4 PRO HA 1 5 ASP H 4.000 . 4.750 2.683 2.227 3.592 . 0 0 "[ . 1 . 2]" 1
15 1 4 PRO QB 1 5 ASP H 5.000 . 5.750 2.601 1.934 3.666 . 0 0 "[ . 1 . 2]" 1
16 1 4 PRO QG 1 5 ASP H 5.000 . 5.750 3.847 1.940 4.663 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO QB 1 6 ASP H 5.000 . 5.750 3.182 2.296 4.707 . 0 0 "[ . 1 . 2]" 1
18 1 4 PRO QG 1 6 ASP H 5.000 . 5.750 3.604 2.469 5.002 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASP H 1 5 ASP HB3 4.000 . 4.750 3.228 2.640 4.063 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASP H 1 5 ASP HB2 3.500 . 3.900 2.363 1.952 3.196 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP H 1 6 ASP H 4.000 . 4.750 2.947 1.950 4.108 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASP HA 1 6 ASP H 4.000 . 4.750 2.977 2.341 3.534 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASP HB3 1 6 ASP H 4.000 . 4.750 3.988 2.826 4.426 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASP HB2 1 6 ASP H 4.500 . 5.250 4.149 2.735 4.691 . 0 0 "[ . 1 . 2]" 1
25 1 6 ASP H 1 6 ASP HB3 4.000 . 4.750 3.248 2.481 3.733 . 0 0 "[ . 1 . 2]" 1
26 1 6 ASP H 1 6 ASP HB2 3.500 . 3.900 2.633 1.961 3.379 . 0 0 "[ . 1 . 2]" 1
27 1 6 ASP H 1 7 VAL H 3.500 . 3.900 2.772 1.927 3.925 0.025 6 0 "[ . 1 . 2]" 1
28 1 6 ASP HA 1 7 VAL H 4.000 . 4.750 3.167 2.402 3.592 . 0 0 "[ . 1 . 2]" 1
29 1 7 VAL H 1 7 VAL HB 3.500 . 3.900 3.027 2.376 3.866 . 0 0 "[ . 1 . 2]" 1
30 1 7 VAL H 1 7 VAL QG 4.000 . 4.750 2.290 1.841 2.875 . 0 0 "[ . 1 . 2]" 1
31 1 7 VAL HA 1 8 PRO HD3 3.500 . 3.900 2.418 2.169 2.855 . 0 0 "[ . 1 . 2]" 1
32 1 7 VAL HA 1 8 PRO HD2 3.500 . 3.900 2.185 2.018 2.561 . 0 0 "[ . 1 . 2]" 1
33 1 7 VAL HB 1 8 PRO HD3 5.000 . 5.750 4.708 3.366 5.098 . 0 0 "[ . 1 . 2]" 1
34 1 7 VAL QG 1 8 PRO HD3 5.000 . 5.750 3.626 3.001 3.983 . 0 0 "[ . 1 . 2]" 1
35 1 7 VAL QG 1 8 PRO HD2 4.000 . 4.750 2.782 1.825 3.599 . 0 0 "[ . 1 . 2]" 1
36 1 7 VAL QG 1 39 ARG HD3 5.000 . 5.750 2.723 1.797 3.903 0.003 3 0 "[ . 1 . 2]" 1
37 1 7 VAL QG 1 39 ARG HD2 5.000 . 5.750 3.241 1.968 4.337 . 0 0 "[ . 1 . 2]" 1
38 1 8 PRO HA 1 9 LEU H 5.000 . 5.750 3.195 2.831 3.590 . 0 0 "[ . 1 . 2]" 1
39 1 8 PRO QG 1 9 LEU H 3.500 . 3.900 2.954 1.900 3.506 . 0 0 "[ . 1 . 2]" 1
40 1 9 LEU HA 1 10 PRO HD3 3.500 . 3.900 2.279 2.097 2.584 . 0 0 "[ . 1 . 2]" 1
41 1 9 LEU HA 1 10 PRO HD2 4.000 . 4.750 3.286 3.146 3.586 . 0 0 "[ . 1 . 2]" 1
42 1 9 LEU HG 1 10 PRO HD3 4.000 . 4.750 2.977 1.905 4.165 . 0 0 "[ . 1 . 2]" 1
43 1 9 LEU HG 1 10 PRO HD2 4.000 . 4.750 3.258 2.670 3.840 . 0 0 "[ . 1 . 2]" 1
44 1 9 LEU QB 1 10 PRO HD3 5.000 . 5.750 2.787 2.651 2.871 . 0 0 "[ . 1 . 2]" 1
45 1 9 LEU QB 1 10 PRO HD2 5.000 . 5.750 1.958 1.844 2.114 . 0 0 "[ . 1 . 2]" 1
46 1 9 LEU QB 1 13 TRP HB3 5.000 . 5.750 3.242 2.431 3.929 . 0 0 "[ . 1 . 2]" 1
47 1 9 LEU QB 1 13 TRP HB2 4.000 . 4.750 3.652 3.095 4.110 . 0 0 "[ . 1 . 2]" 1
48 1 9 LEU QD 1 13 TRP HB3 5.000 . 5.750 2.599 2.186 2.784 . 0 0 "[ . 1 . 2]" 1
49 1 9 LEU QD 1 13 TRP HB2 5.000 . 5.750 3.649 3.444 3.856 . 0 0 "[ . 1 . 2]" 1
50 1 9 LEU QD 1 13 TRP HE3 5.000 . 5.750 2.987 2.394 3.296 . 0 0 "[ . 1 . 2]" 1
51 1 9 LEU QD 1 25 PHE QD 4.000 . 4.750 2.253 1.772 2.657 0.028 16 0 "[ . 1 . 2]" 1
52 1 9 LEU HA 1 39 ARG HB3 5.000 . 5.750 4.339 2.081 5.753 0.003 8 0 "[ . 1 . 2]" 1
53 1 9 LEU HA 1 39 ARG HB2 5.000 . 5.750 3.848 2.249 5.667 . 0 0 "[ . 1 . 2]" 1
54 1 9 LEU HA 1 39 ARG HD3 5.000 . 5.750 3.102 1.947 5.090 . 0 0 "[ . 1 . 2]" 1
55 1 9 LEU HA 1 39 ARG HD2 5.000 . 5.750 3.498 2.187 4.776 . 0 0 "[ . 1 . 2]" 1
56 1 9 LEU HA 1 39 ARG QG 5.000 . 5.750 3.438 1.918 4.999 . 0 0 "[ . 1 . 2]" 1
57 1 9 LEU QD 1 39 ARG HD3 5.000 . 5.750 3.522 1.924 4.225 . 0 0 "[ . 1 . 2]" 1
58 1 9 LEU QD 1 39 ARG HD2 5.000 . 5.750 3.913 3.112 4.375 . 0 0 "[ . 1 . 2]" 1
59 1 10 PRO HA 1 11 ALA H 2.500 . 2.800 2.443 2.342 2.568 . 0 0 "[ . 1 . 2]" 1
60 1 10 PRO HB3 1 11 ALA H 5.000 . 5.750 3.575 3.405 3.735 . 0 0 "[ . 1 . 2]" 1
61 1 10 PRO HB2 1 11 ALA H 4.000 . 4.750 2.756 2.439 3.046 . 0 0 "[ . 1 . 2]" 1
62 1 10 PRO HG3 1 11 ALA H 5.000 . 5.750 5.222 5.015 5.408 . 0 0 "[ . 1 . 2]" 1
63 1 10 PRO HA 1 13 TRP HD1 5.000 . 5.750 5.487 5.378 5.585 . 0 0 "[ . 1 . 2]" 1
64 1 10 PRO HB3 1 13 TRP HD1 4.000 . 4.750 4.779 4.746 4.833 0.083 4 0 "[ . 1 . 2]" 1
65 1 10 PRO HB2 1 13 TRP HD1 4.000 . 4.750 3.133 3.054 3.251 . 0 0 "[ . 1 . 2]" 1
66 1 10 PRO HG3 1 13 TRP HD1 5.000 . 5.750 4.566 4.217 4.919 . 0 0 "[ . 1 . 2]" 1
67 1 10 PRO HG2 1 13 TRP HD1 4.500 . 5.250 3.030 2.606 3.494 . 0 0 "[ . 1 . 2]" 1
68 1 10 PRO HD3 1 25 PHE QD 5.000 . 5.750 5.097 4.190 5.537 . 0 0 "[ . 1 . 2]" 1
69 1 10 PRO HD2 1 25 PHE QD 5.000 . 5.750 4.717 4.287 5.260 . 0 0 "[ . 1 . 2]" 1
70 1 10 PRO HG3 1 38 PRO HB2 5.000 . 5.750 2.657 2.091 3.149 . 0 0 "[ . 1 . 2]" 1
71 1 10 PRO HG3 1 38 PRO QG 5.000 . 5.750 2.423 1.828 3.966 . 0 0 "[ . 1 . 2]" 1
72 1 10 PRO HG2 1 38 PRO HB2 4.500 . 5.250 4.155 3.491 4.886 . 0 0 "[ . 1 . 2]" 1
73 1 10 PRO HG2 1 38 PRO QG 5.000 . 5.750 3.228 2.733 4.273 . 0 0 "[ . 1 . 2]" 1
74 1 10 PRO HD3 1 38 PRO HA 5.000 . 5.750 5.320 3.329 5.785 0.035 13 0 "[ . 1 . 2]" 1
75 1 10 PRO HD2 1 38 PRO HB2 5.000 . 5.750 4.687 3.164 5.443 . 0 0 "[ . 1 . 2]" 1
76 1 10 PRO HD2 1 38 PRO QG 5.000 . 5.750 3.326 2.749 4.148 . 0 0 "[ . 1 . 2]" 1
77 1 10 PRO HD3 1 39 ARG QG 5.000 . 5.750 4.035 2.187 5.151 . 0 0 "[ . 1 . 2]" 1
78 1 11 ALA HA 1 12 GLY H 2.500 . 2.800 2.365 2.276 2.456 . 0 0 "[ . 1 . 2]" 1
79 1 11 ALA HA 1 13 TRP H 4.000 . 4.750 3.622 3.225 3.905 . 0 0 "[ . 1 . 2]" 1
80 1 11 ALA MB 1 13 TRP H 5.000 . 5.750 4.585 4.220 4.826 . 0 0 "[ . 1 . 2]" 1
81 1 11 ALA MB 1 13 TRP HD1 5.000 . 5.750 4.594 4.393 4.748 . 0 0 "[ . 1 . 2]" 1
82 1 12 GLY H 1 13 TRP H 3.500 . 3.900 2.791 2.693 2.889 . 0 0 "[ . 1 . 2]" 1
83 1 12 GLY HA3 1 13 TRP H 5.000 . 5.750 3.551 3.479 3.586 . 0 0 "[ . 1 . 2]" 1
84 1 12 GLY HA2 1 13 TRP H 5.000 . 5.750 2.849 2.736 3.024 . 0 0 "[ . 1 . 2]" 1
85 1 12 GLY HA3 1 29 ILE QG 5.000 . 5.750 3.628 3.485 3.778 . 0 0 "[ . 1 . 2]" 1
86 1 12 GLY HA2 1 29 ILE MD 5.000 . 5.750 6.035 5.685 6.158 0.408 18 0 "[ . 1 . 2]" 1
87 1 12 GLY HA2 1 29 ILE QG 4.500 . 5.250 4.931 4.843 5.001 . 0 0 "[ . 1 . 2]" 1
88 1 13 TRP H 1 13 TRP HB2 4.000 . 4.750 2.531 2.386 2.626 . 0 0 "[ . 1 . 2]" 1
89 1 13 TRP H 1 13 TRP HD1 4.000 . 4.750 3.981 3.775 4.136 . 0 0 "[ . 1 . 2]" 1
90 1 13 TRP H 1 13 TRP HE3 5.000 . 5.750 5.712 5.632 5.758 0.008 10 0 "[ . 1 . 2]" 1
91 1 13 TRP HA 1 13 TRP HD1 5.000 . 5.750 3.543 3.429 3.750 . 0 0 "[ . 1 . 2]" 1
92 1 13 TRP HA 1 13 TRP HE3 4.000 . 4.750 3.580 3.273 3.746 . 0 0 "[ . 1 . 2]" 1
93 1 13 TRP HA 1 14 GLU H 3.500 . 3.900 2.314 2.263 2.348 . 0 0 "[ . 1 . 2]" 1
94 1 13 TRP HB3 1 14 GLU H 5.000 . 5.750 4.069 3.988 4.141 . 0 0 "[ . 1 . 2]" 1
95 1 13 TRP HB2 1 14 GLU H 5.000 . 5.750 4.662 4.648 4.672 . 0 0 "[ . 1 . 2]" 1
96 1 13 TRP HE3 1 14 GLU H 5.000 . 5.750 4.537 4.179 4.748 . 0 0 "[ . 1 . 2]" 1
97 1 13 TRP HE3 1 25 PHE HA 5.000 . 5.750 4.006 3.873 4.167 . 0 0 "[ . 1 . 2]" 1
98 1 13 TRP HE3 1 25 PHE HB3 3.500 . 3.900 1.932 1.889 2.026 . 0 0 "[ . 1 . 2]" 1
99 1 13 TRP HE3 1 25 PHE HB2 4.000 . 4.750 3.368 3.172 3.553 . 0 0 "[ . 1 . 2]" 1
100 1 13 TRP HE3 1 25 PHE QD 4.000 . 4.750 3.577 3.328 4.085 . 0 0 "[ . 1 . 2]" 1
101 1 13 TRP HZ3 1 25 PHE HA 5.000 . 5.750 4.151 3.793 4.396 . 0 0 "[ . 1 . 2]" 1
102 1 13 TRP HZ3 1 25 PHE HB3 3.500 . 3.900 2.362 2.136 2.547 . 0 0 "[ . 1 . 2]" 1
103 1 13 TRP HZ3 1 25 PHE HB2 3.500 . 3.900 2.210 2.022 2.391 . 0 0 "[ . 1 . 2]" 1
104 1 13 TRP HH2 1 25 PHE HB3 5.000 . 5.750 4.761 4.502 4.963 . 0 0 "[ . 1 . 2]" 1
105 1 13 TRP HH2 1 25 PHE HB2 4.000 . 4.750 4.380 4.153 4.509 . 0 0 "[ . 1 . 2]" 1
106 1 13 TRP HE3 1 26 LEU H 5.000 . 5.750 3.772 3.572 4.113 . 0 0 "[ . 1 . 2]" 1
107 1 13 TRP HZ3 1 26 LEU H 5.000 . 5.750 4.418 4.012 4.856 . 0 0 "[ . 1 . 2]" 1
108 1 13 TRP HA 1 27 ASN HA 2.500 . 2.800 2.556 2.310 2.814 0.014 10 0 "[ . 1 . 2]" 1
109 1 13 TRP HE1 1 27 ASN HD21 5.000 . 5.750 4.149 3.232 4.939 . 0 0 "[ . 1 . 2]" 1
110 1 13 TRP HE1 1 27 ASN HD22 5.000 . 5.750 3.435 2.206 5.376 . 0 0 "[ . 1 . 2]" 1
111 1 13 TRP HZ2 1 27 ASN HB3 5.000 . 5.750 4.115 3.791 4.643 . 0 0 "[ . 1 . 2]" 1
112 1 13 TRP HZ2 1 27 ASN HB2 5.000 . 5.750 3.344 2.759 5.147 . 0 0 "[ . 1 . 2]" 1
113 1 13 TRP HZ2 1 27 ASN HD21 5.000 . 5.750 2.712 1.946 4.143 . 0 0 "[ . 1 . 2]" 1
114 1 13 TRP HZ2 1 27 ASN HD22 4.000 . 4.750 2.846 2.556 3.310 . 0 0 "[ . 1 . 2]" 1
115 1 13 TRP HZ3 1 27 ASN HB3 5.000 . 5.750 5.331 5.007 5.726 . 0 0 "[ . 1 . 2]" 1
116 1 13 TRP HZ3 1 27 ASN HB2 5.000 . 5.750 4.061 3.374 5.804 0.054 16 0 "[ . 1 . 2]" 1
117 1 13 TRP HH2 1 27 ASN HB3 5.000 . 5.750 4.514 4.313 4.973 . 0 0 "[ . 1 . 2]" 1
118 1 13 TRP HH2 1 27 ASN HB2 5.000 . 5.750 3.302 2.665 5.229 . 0 0 "[ . 1 . 2]" 1
119 1 13 TRP HH2 1 27 ASN HD22 5.000 . 5.750 4.368 1.936 5.337 . 0 0 "[ . 1 . 2]" 1
120 1 13 TRP HA 1 28 HIS H 5.000 . 5.750 2.196 1.900 2.658 . 0 0 "[ . 1 . 2]" 1
121 1 13 TRP HD1 1 29 ILE HB 5.000 . 5.750 5.502 3.337 5.776 0.026 12 0 "[ . 1 . 2]" 1
122 1 13 TRP HD1 1 29 ILE QG 5.000 . 5.750 3.109 2.690 4.666 . 0 0 "[ . 1 . 2]" 1
123 1 13 TRP HE1 1 29 ILE HB 5.000 . 5.750 5.354 4.230 5.594 . 0 0 "[ . 1 . 2]" 1
124 1 13 TRP HE1 1 29 ILE MD 5.000 . 5.750 2.698 2.227 4.678 . 0 0 "[ . 1 . 2]" 1
125 1 13 TRP HE1 1 29 ILE QG 5.000 . 5.750 3.048 2.503 4.989 . 0 0 "[ . 1 . 2]" 1
126 1 13 TRP HH2 1 33 THR HA 5.000 . 5.750 5.144 4.381 5.782 0.032 14 0 "[ . 1 . 2]" 1
127 1 13 TRP HE3 1 34 THR MG 5.000 . 5.750 3.801 3.614 3.919 . 0 0 "[ . 1 . 2]" 1
128 1 13 TRP HZ2 1 34 THR MG 5.000 . 5.750 3.921 3.789 4.116 . 0 0 "[ . 1 . 2]" 1
129 1 13 TRP HZ3 1 34 THR HB 5.000 . 5.750 4.054 3.492 4.357 . 0 0 "[ . 1 . 2]" 1
130 1 13 TRP HZ3 1 34 THR MG 2.500 . 2.800 1.823 1.775 1.904 0.025 2 0 "[ . 1 . 2]" 1
131 1 13 TRP HH2 1 34 THR HB 5.000 . 5.750 3.001 2.233 3.474 . 0 0 "[ . 1 . 2]" 1
132 1 13 TRP HH2 1 34 THR MG 5.000 . 5.750 1.884 1.783 2.165 0.017 1 0 "[ . 1 . 2]" 1
133 1 13 TRP HE3 1 38 PRO QG 5.000 . 5.750 3.650 2.999 4.489 . 0 0 "[ . 1 . 2]" 1
134 1 13 TRP HZ2 1 38 PRO HB3 5.000 . 5.750 5.169 4.120 5.773 0.023 20 0 "[ . 1 . 2]" 1
135 1 13 TRP HZ3 1 38 PRO HD2 5.500 . 6.250 4.897 3.882 6.160 . 0 0 "[ . 1 . 2]" 1
136 1 14 GLU HA 1 15 MET H 3.500 . 3.900 2.644 2.598 2.690 . 0 0 "[ . 1 . 2]" 1
137 1 14 GLU HA 1 15 MET ME 5.000 . 5.750 3.657 3.163 4.147 . 0 0 "[ . 1 . 2]" 1
138 1 14 GLU HB3 1 15 MET H 5.000 . 5.750 2.959 2.871 3.091 . 0 0 "[ . 1 . 2]" 1
139 1 14 GLU HB2 1 15 MET H 5.000 . 5.750 3.847 3.812 3.961 . 0 0 "[ . 1 . 2]" 1
140 1 14 GLU QG 1 15 MET H 5.000 . 5.750 1.862 1.851 1.902 . 0 0 "[ . 1 . 2]" 1
141 1 14 GLU HB3 1 16 ALA MB 5.000 . 5.750 4.744 4.617 4.781 . 0 0 "[ . 1 . 2]" 1
142 1 14 GLU QG 1 16 ALA MB 5.000 . 5.750 4.074 4.021 4.133 . 0 0 "[ . 1 . 2]" 1
143 1 14 GLU HB3 1 26 LEU HB2 5.000 . 5.750 1.886 1.866 1.913 . 0 0 "[ . 1 . 2]" 1
144 1 14 GLU QG 1 26 LEU HG 5.000 . 5.750 4.874 4.667 5.113 . 0 0 "[ . 1 . 2]" 1
145 1 14 GLU H 1 27 ASN HA 5.000 . 5.750 3.945 3.684 4.115 . 0 0 "[ . 1 . 2]" 1
146 1 14 GLU HA 1 28 HIS HD2 5.000 . 5.750 4.692 4.249 5.751 0.001 11 0 "[ . 1 . 2]" 1
147 1 14 GLU HB2 1 28 HIS HD2 5.000 . 5.750 2.280 1.946 3.269 . 0 0 "[ . 1 . 2]" 1
148 1 14 GLU QG 1 28 HIS HD2 5.000 . 5.750 4.316 3.586 5.089 . 0 0 "[ . 1 . 2]" 1
149 1 15 MET H 1 15 MET HB3 3.500 . 3.900 3.326 3.162 3.509 . 0 0 "[ . 1 . 2]" 1
150 1 15 MET HA 1 15 MET HB3 2.500 . 2.800 2.421 2.371 2.483 . 0 0 "[ . 1 . 2]" 1
151 1 15 MET HA 1 15 MET ME 5.000 . 5.750 4.017 3.814 4.539 . 0 0 "[ . 1 . 2]" 1
152 1 15 MET HA 1 16 ALA H 2.500 . 2.800 2.397 2.289 2.463 . 0 0 "[ . 1 . 2]" 1
153 1 15 MET HA 1 16 ALA MB 5.000 . 5.750 3.607 3.556 3.661 . 0 0 "[ . 1 . 2]" 1
154 1 15 MET HB3 1 16 ALA H 3.500 . 3.900 3.858 3.720 3.917 0.017 10 0 "[ . 1 . 2]" 1
155 1 15 MET HB2 1 16 ALA H 4.000 . 4.750 2.617 2.503 2.813 . 0 0 "[ . 1 . 2]" 1
156 1 15 MET HG2 1 16 ALA H 4.000 . 4.750 4.033 3.748 4.775 0.025 11 0 "[ . 1 . 2]" 1
157 1 15 MET HA 1 25 PHE HA 2.500 . 2.800 1.909 1.832 1.979 . 0 0 "[ . 1 . 2]" 1
158 1 15 MET HA 1 25 PHE QD 3.500 . 3.900 2.972 2.348 3.503 . 0 0 "[ . 1 . 2]" 1
159 1 15 MET HB3 1 25 PHE QD 5.000 . 5.750 1.968 1.754 2.719 0.046 7 0 "[ . 1 . 2]" 1
160 1 15 MET HB2 1 25 PHE QD 3.500 . 3.900 2.932 1.991 3.407 . 0 0 "[ . 1 . 2]" 1
161 1 15 MET HG2 1 25 PHE QD 5.000 . 5.750 4.748 4.238 5.048 . 0 0 "[ . 1 . 2]" 1
162 1 15 MET ME 1 25 PHE HB2 5.000 . 5.750 5.692 4.659 5.806 0.056 5 0 "[ . 1 . 2]" 1
163 1 15 MET ME 1 25 PHE QD 4.500 . 5.250 2.735 2.291 4.027 . 0 0 "[ . 1 . 2]" 1
164 1 15 MET HA 1 26 LEU H 5.000 . 5.750 1.920 1.901 1.954 . 0 0 "[ . 1 . 2]" 1
165 1 15 MET HB3 1 26 LEU HB2 4.000 . 4.750 4.797 4.738 4.821 0.071 17 0 "[ . 1 . 2]" 1
166 1 15 MET HB3 1 26 LEU HG 5.000 . 5.750 5.879 5.786 5.932 0.182 17 0 "[ . 1 . 2]" 1
167 1 15 MET HB2 1 26 LEU HB2 4.500 . 5.250 5.364 5.312 5.427 0.177 11 0 "[ . 1 . 2]" 1
168 1 15 MET HB2 1 26 LEU HG 5.000 . 5.750 5.756 5.683 5.829 0.079 11 0 "[ . 1 . 2]" 1
169 1 16 ALA HA 1 17 LYS H 3.500 . 3.900 2.291 2.236 2.363 . 0 0 "[ . 1 . 2]" 1
170 1 16 ALA MB 1 17 LYS H 4.000 . 4.750 2.979 2.874 3.207 . 0 0 "[ . 1 . 2]" 1
171 1 16 ALA H 1 24 TYR H 4.000 . 4.750 3.686 3.445 3.878 . 0 0 "[ . 1 . 2]" 1
172 1 16 ALA MB 1 24 TYR QD 5.000 . 5.750 3.567 3.469 3.715 . 0 0 "[ . 1 . 2]" 1
173 1 16 ALA MB 1 24 TYR QE 5.000 . 5.750 2.349 2.201 2.632 . 0 0 "[ . 1 . 2]" 1
174 1 16 ALA H 1 25 PHE HA 5.000 . 5.750 3.139 2.910 3.262 . 0 0 "[ . 1 . 2]" 1
175 1 16 ALA MB 1 25 PHE HA 5.000 . 5.750 4.581 4.439 4.675 . 0 0 "[ . 1 . 2]" 1
176 1 17 LYS HA 1 18 THR H 4.000 . 4.750 2.226 2.201 2.251 . 0 0 "[ . 1 . 2]" 1
177 1 17 LYS HB3 1 18 THR H 5.000 . 5.750 3.899 3.234 4.410 . 0 0 "[ . 1 . 2]" 1
178 1 17 LYS HA 1 24 TYR H 5.000 . 5.750 2.706 2.518 2.887 . 0 0 "[ . 1 . 2]" 1
179 1 17 LYS HA 1 24 TYR QD 4.000 . 4.750 3.147 3.044 3.330 . 0 0 "[ . 1 . 2]" 1
180 1 17 LYS HA 1 24 TYR QE 5.000 . 5.750 4.053 3.852 4.478 . 0 0 "[ . 1 . 2]" 1
181 1 18 THR HA 1 19 SER H 3.500 . 3.900 3.026 2.293 3.334 . 0 0 "[ . 1 . 2]" 1
182 1 18 THR HB 1 19 SER H 4.000 . 4.750 4.438 3.965 4.593 . 0 0 "[ . 1 . 2]" 1
183 1 18 THR H 1 22 GLN H 5.000 . 5.750 3.869 3.082 4.717 . 0 0 "[ . 1 . 2]" 1
184 1 18 THR MG 1 22 GLN HB3 5.000 . 5.750 1.811 1.768 1.943 0.032 5 0 "[ . 1 . 2]" 1
185 1 18 THR H 1 23 ARG HA 5.000 . 5.750 4.058 3.861 4.405 . 0 0 "[ . 1 . 2]" 1
186 1 18 THR HB 1 24 TYR QE 4.000 . 4.750 2.504 2.060 2.783 . 0 0 "[ . 1 . 2]" 1
187 1 18 THR MG 1 24 TYR QD 5.000 . 5.750 2.043 1.906 2.172 . 0 0 "[ . 1 . 2]" 1
188 1 18 THR MG 1 24 TYR QE 5.000 . 5.750 3.589 3.408 3.748 . 0 0 "[ . 1 . 2]" 1
189 1 18 THR MG 1 35 TRP HE3 5.000 . 5.750 3.810 3.612 3.951 . 0 0 "[ . 1 . 2]" 1
190 1 18 THR MG 1 35 TRP HZ2 5.000 . 5.750 4.113 3.684 4.276 . 0 0 "[ . 1 . 2]" 1
191 1 18 THR MG 1 35 TRP HZ3 4.000 . 4.750 1.862 1.803 1.996 . 0 0 "[ . 1 . 2]" 1
192 1 18 THR MG 1 35 TRP HH2 5.000 . 5.750 1.919 1.773 2.076 0.027 12 0 "[ . 1 . 2]" 1
193 1 19 SER H 1 20 SER H 5.000 . 5.750 3.940 2.570 4.703 . 0 0 "[ . 1 . 2]" 1
194 1 19 SER HA 1 20 SER H 5.000 . 5.750 2.880 2.270 3.535 . 0 0 "[ . 1 . 2]" 1
195 1 19 SER QB 1 20 SER H 5.000 . 5.750 2.451 1.877 4.042 . 0 0 "[ . 1 . 2]" 1
196 1 20 SER H 1 21 GLY H 3.500 . 3.900 3.489 2.755 3.979 0.079 8 0 "[ . 1 . 2]" 1
197 1 20 SER HA 1 21 GLY H 5.000 . 5.750 3.022 2.300 3.587 . 0 0 "[ . 1 . 2]" 1
198 1 20 SER HB3 1 21 GLY H 5.000 . 5.750 3.460 1.948 4.578 . 0 0 "[ . 1 . 2]" 1
199 1 20 SER HB2 1 21 GLY H 4.000 . 4.750 3.554 1.947 4.696 . 0 0 "[ . 1 . 2]" 1
200 1 21 GLY H 1 22 GLN H 3.500 . 3.900 2.418 1.922 2.988 . 0 0 "[ . 1 . 2]" 1
201 1 21 GLY HA3 1 22 GLN H 5.000 . 5.750 3.370 2.329 3.521 . 0 0 "[ . 1 . 2]" 1
202 1 21 GLY HA2 1 22 GLN H 5.000 . 5.750 3.161 2.964 3.527 . 0 0 "[ . 1 . 2]" 1
203 1 21 GLY HA3 1 23 ARG HG3 5.000 . 5.750 5.406 4.229 5.945 0.195 9 0 "[ . 1 . 2]" 1
204 1 21 GLY HA3 1 23 ARG HG2 5.000 . 5.750 5.294 4.719 5.923 0.173 13 0 "[ . 1 . 2]" 1
205 1 21 GLY HA2 1 23 ARG HG3 5.000 . 5.750 5.184 4.065 5.756 0.006 5 0 "[ . 1 . 2]" 1
206 1 21 GLY HA2 1 23 ARG HG2 5.000 . 5.750 4.844 3.863 5.687 . 0 0 "[ . 1 . 2]" 1
207 1 22 GLN H 1 22 GLN HB2 4.000 . 4.750 2.082 1.958 2.897 . 0 0 "[ . 1 . 2]" 1
208 1 22 GLN H 1 23 ARG H 5.000 . 5.750 3.756 3.203 4.234 . 0 0 "[ . 1 . 2]" 1
209 1 22 GLN HA 1 23 ARG H 3.500 . 3.900 2.527 2.294 2.708 . 0 0 "[ . 1 . 2]" 1
210 1 22 GLN HB3 1 23 ARG H 5.000 . 5.750 4.301 4.158 4.374 . 0 0 "[ . 1 . 2]" 1
211 1 22 GLN HB2 1 23 ARG H 5.000 . 5.750 4.568 4.428 4.673 . 0 0 "[ . 1 . 2]" 1
212 1 22 GLN HG3 1 23 ARG H 4.000 . 4.750 4.560 3.853 5.625 0.875 17 3 "[ . 1* -. + 2]" 1
213 1 22 GLN HG2 1 23 ARG H 5.000 . 5.750 5.442 4.547 5.767 0.017 2 0 "[ . 1 . 2]" 1
214 1 22 GLN HB3 1 35 TRP HZ3 4.000 . 4.750 2.500 1.974 3.443 . 0 0 "[ . 1 . 2]" 1
215 1 22 GLN HB3 1 35 TRP HH2 5.000 . 5.750 4.372 3.776 4.944 . 0 0 "[ . 1 . 2]" 1
216 1 22 GLN HB2 1 35 TRP HZ3 5.000 . 5.750 3.982 3.439 4.465 . 0 0 "[ . 1 . 2]" 1
217 1 22 GLN HB2 1 35 TRP HH2 5.000 . 5.750 5.580 4.896 5.788 0.038 12 0 "[ . 1 . 2]" 1
218 1 22 GLN HG3 1 35 TRP HE3 5.000 . 5.750 3.508 1.957 5.982 0.232 14 0 "[ . 1 . 2]" 1
219 1 22 GLN HG3 1 35 TRP HZ3 5.000 . 5.750 3.123 1.948 4.777 . 0 0 "[ . 1 . 2]" 1
220 1 22 GLN HG3 1 35 TRP HH2 5.000 . 5.750 4.981 3.923 5.760 0.010 2 0 "[ . 1 . 2]" 1
221 1 22 GLN HG2 1 35 TRP HZ3 5.000 . 5.750 2.738 1.945 4.293 . 0 0 "[ . 1 . 2]" 1
222 1 22 GLN HG2 1 35 TRP HH2 5.000 . 5.750 4.063 2.734 5.765 0.015 17 0 "[ . 1 . 2]" 1
223 1 23 ARG HA 1 24 TYR H 3.500 . 3.900 2.430 2.324 2.536 . 0 0 "[ . 1 . 2]" 1
224 1 23 ARG HB3 1 24 TYR H 4.500 . 5.250 4.481 4.128 4.677 . 0 0 "[ . 1 . 2]" 1
225 1 23 ARG HB2 1 24 TYR H 5.000 . 5.750 4.396 4.134 4.699 . 0 0 "[ . 1 . 2]" 1
226 1 23 ARG HG3 1 24 TYR H 5.000 . 5.750 4.783 4.283 5.598 . 0 0 "[ . 1 . 2]" 1
227 1 23 ARG HG2 1 24 TYR H 5.000 . 5.750 5.089 4.066 5.822 0.072 14 0 "[ . 1 . 2]" 1
228 1 23 ARG HD3 1 24 TYR H 5.000 . 5.750 5.541 3.306 5.893 0.143 19 0 "[ . 1 . 2]" 1
229 1 23 ARG HD2 1 24 TYR H 5.000 . 5.750 5.525 3.729 5.938 0.188 12 0 "[ . 1 . 2]" 1
230 1 23 ARG HG3 1 25 PHE QD 5.000 . 5.750 5.561 4.759 6.451 0.701 13 5 "[ . * 1 + *- * 2]" 1
231 1 23 ARG HD3 1 25 PHE QD 5.000 . 5.750 4.475 3.390 5.047 . 0 0 "[ . 1 . 2]" 1
232 1 23 ARG HD2 1 25 PHE QD 5.000 . 5.750 4.222 3.779 4.679 . 0 0 "[ . 1 . 2]" 1
233 1 24 TYR H 1 24 TYR QD 4.000 . 4.750 2.280 2.041 2.687 . 0 0 "[ . 1 . 2]" 1
234 1 24 TYR H 1 24 TYR QE 5.000 . 5.750 4.155 3.959 4.449 . 0 0 "[ . 1 . 2]" 1
235 1 24 TYR HA 1 24 TYR QD 4.000 . 4.750 3.656 3.574 3.694 . 0 0 "[ . 1 . 2]" 1
236 1 24 TYR HA 1 24 TYR QE 5.000 . 5.750 5.575 5.547 5.591 . 0 0 "[ . 1 . 2]" 1
237 1 24 TYR HA 1 25 PHE H 3.500 . 3.900 2.205 2.136 2.294 . 0 0 "[ . 1 . 2]" 1
238 1 24 TYR HA 1 25 PHE QD 3.500 . 4.400 3.486 2.995 4.105 . 0 0 "[ . 1 . 2]" 1
239 1 24 TYR HB3 1 25 PHE H 5.000 . 5.750 4.371 4.259 4.506 . 0 0 "[ . 1 . 2]" 1
240 1 24 TYR HB2 1 25 PHE H 5.000 . 5.750 3.369 3.148 3.643 . 0 0 "[ . 1 . 2]" 1
241 1 24 TYR QD 1 25 PHE H 5.000 . 5.750 3.642 3.487 3.832 . 0 0 "[ . 1 . 2]" 1
242 1 24 TYR QD 1 26 LEU HB2 5.000 . 6.500 5.211 5.073 5.363 . 0 0 "[ . 1 . 2]" 1
243 1 24 TYR QD 1 26 LEU HG 4.500 . 5.250 3.210 2.973 3.454 . 0 0 "[ . 1 . 2]" 1
244 1 24 TYR QD 1 26 LEU MD2 5.000 . 5.750 3.441 3.127 3.801 . 0 0 "[ . 1 . 2]" 1
245 1 24 TYR QE 1 26 LEU HB3 5.500 . 6.250 4.493 4.337 4.615 . 0 0 "[ . 1 . 2]" 1
246 1 24 TYR QE 1 26 LEU HB2 5.000 . 5.750 4.387 4.304 4.491 . 0 0 "[ . 1 . 2]" 1
247 1 24 TYR QE 1 26 LEU HG 4.000 . 4.750 1.957 1.930 2.143 . 0 0 "[ . 1 . 2]" 1
248 1 24 TYR QE 1 26 LEU MD1 4.000 . 4.750 2.892 2.542 3.076 . 0 0 "[ . 1 . 2]" 1
249 1 24 TYR QE 1 26 LEU MD2 4.500 . 5.250 1.904 1.859 1.982 . 0 0 "[ . 1 . 2]" 1
250 1 24 TYR QD 1 33 THR HA 5.000 . 5.750 2.912 2.785 3.062 . 0 0 "[ . 1 . 2]" 1
251 1 24 TYR QD 1 33 THR HB 2.500 . 3.400 1.996 1.932 2.139 . 0 0 "[ . 1 . 2]" 1
252 1 24 TYR QD 1 33 THR MG 4.500 . 5.250 3.015 2.786 3.192 . 0 0 "[ . 1 . 2]" 1
253 1 24 TYR QE 1 33 THR HA 5.000 . 5.750 3.835 3.532 4.082 . 0 0 "[ . 1 . 2]" 1
254 1 24 TYR QE 1 33 THR HB 4.000 . 4.750 2.969 2.582 3.423 . 0 0 "[ . 1 . 2]" 1
255 1 24 TYR QE 1 33 THR MG 4.000 . 4.750 2.067 1.899 2.284 . 0 0 "[ . 1 . 2]" 1
256 1 24 TYR HA 1 35 TRP HE3 5.000 . 5.750 3.292 2.759 4.031 . 0 0 "[ . 1 . 2]" 1
257 1 24 TYR HB3 1 35 TRP HE3 4.000 . 4.750 2.759 2.463 3.252 . 0 0 "[ . 1 . 2]" 1
258 1 24 TYR HB2 1 35 TRP HE3 5.000 . 5.750 3.581 3.164 4.032 . 0 0 "[ . 1 . 2]" 1
259 1 24 TYR QD 1 35 TRP HE3 5.000 . 5.750 4.593 4.270 4.992 . 0 0 "[ . 1 . 2]" 1
260 1 25 PHE H 1 25 PHE QD 3.500 . 3.900 2.530 1.952 3.287 . 0 0 "[ . 1 . 2]" 1
261 1 25 PHE HA 1 25 PHE QD 3.500 . 3.900 2.445 1.751 2.836 0.049 11 0 "[ . 1 . 2]" 1
262 1 25 PHE HA 1 26 LEU H 3.500 . 3.900 2.067 2.006 2.118 . 0 0 "[ . 1 . 2]" 1
263 1 25 PHE HB3 1 26 LEU H 5.000 . 5.750 3.318 3.186 3.530 . 0 0 "[ . 1 . 2]" 1
264 1 25 PHE HB2 1 26 LEU H 5.000 . 5.750 4.283 4.191 4.389 . 0 0 "[ . 1 . 2]" 1
265 1 25 PHE QD 1 26 LEU H 5.000 . 5.750 3.535 3.125 3.785 . 0 0 "[ . 1 . 2]" 1
266 1 25 PHE H 1 34 THR H 5.000 . 5.750 3.018 2.764 3.221 . 0 0 "[ . 1 . 2]" 1
267 1 25 PHE HB3 1 34 THR MG 5.000 . 5.750 3.278 2.939 3.571 . 0 0 "[ . 1 . 2]" 1
268 1 25 PHE HB2 1 34 THR MG 5.000 . 5.750 2.150 1.827 2.360 . 0 0 "[ . 1 . 2]" 1
269 1 25 PHE QD 1 34 THR MG 5.000 . 5.750 3.396 2.927 3.867 . 0 0 "[ . 1 . 2]" 1
270 1 25 PHE QD 1 35 TRP HA 5.000 . 5.750 4.136 3.730 5.487 . 0 0 "[ . 1 . 2]" 1
271 1 25 PHE QD 1 37 ASP HB2 5.000 . 5.750 4.495 3.063 6.066 0.316 8 0 "[ . 1 . 2]" 1
272 1 25 PHE QD 1 38 PRO HD3 4.000 . 4.750 3.687 1.950 4.699 . 0 0 "[ . 1 . 2]" 1
273 1 25 PHE QD 1 38 PRO HD2 5.000 . 5.750 3.504 2.135 4.834 . 0 0 "[ . 1 . 2]" 1
274 1 26 LEU HA 1 27 ASN H 2.500 . 2.800 2.250 2.203 2.384 . 0 0 "[ . 1 . 2]" 1
275 1 26 LEU HB3 1 27 ASN H 5.000 . 5.750 3.900 3.596 4.184 . 0 0 "[ . 1 . 2]" 1
276 1 26 LEU HB2 1 27 ASN H 4.000 . 4.750 4.556 4.471 4.588 . 0 0 "[ . 1 . 2]" 1
277 1 26 LEU HG 1 27 ASN H 5.000 . 5.750 4.828 4.669 4.982 . 0 0 "[ . 1 . 2]" 1
278 1 26 LEU HB3 1 28 HIS HD2 5.000 . 5.750 3.664 3.172 4.113 . 0 0 "[ . 1 . 2]" 1
279 1 26 LEU MD1 1 28 HIS HD2 5.000 . 5.750 4.540 4.318 4.804 . 0 0 "[ . 1 . 2]" 1
280 1 26 LEU HA 1 33 THR HA 2.500 . 2.800 2.515 2.240 2.694 . 0 0 "[ . 1 . 2]" 1
281 1 26 LEU HA 1 33 THR MG 5.000 . 5.750 2.822 2.094 3.065 . 0 0 "[ . 1 . 2]" 1
282 1 26 LEU HB3 1 33 THR HA 5.000 . 5.750 5.130 4.805 5.342 . 0 0 "[ . 1 . 2]" 1
283 1 26 LEU HG 1 33 THR HA 5.000 . 5.750 4.131 3.730 4.512 . 0 0 "[ . 1 . 2]" 1
284 1 26 LEU HG 1 33 THR HB 5.000 . 5.750 4.315 4.006 4.704 . 0 0 "[ . 1 . 2]" 1
285 1 26 LEU HA 1 34 THR H 5.000 . 5.750 4.033 3.737 4.165 . 0 0 "[ . 1 . 2]" 1
286 1 27 ASN HA 1 28 HIS H 3.500 . 3.900 2.239 2.217 2.311 . 0 0 "[ . 1 . 2]" 1
287 1 27 ASN H 1 32 THR H 5.000 . 5.750 2.780 2.575 3.107 . 0 0 "[ . 1 . 2]" 1
288 1 27 ASN H 1 33 THR HA 5.000 . 5.750 3.010 2.700 3.205 . 0 0 "[ . 1 . 2]" 1
289 1 28 HIS H 1 29 ILE H 3.500 . 3.900 2.534 2.346 2.629 . 0 0 "[ . 1 . 2]" 1
290 1 28 HIS HA 1 29 ILE H 5.000 . 5.750 3.581 3.524 3.594 . 0 0 "[ . 1 . 2]" 1
291 1 28 HIS HB3 1 29 ILE H 5.000 . 5.750 2.627 2.349 3.169 . 0 0 "[ . 1 . 2]" 1
292 1 28 HIS HB2 1 29 ILE H 5.000 . 5.750 3.054 2.567 3.342 . 0 0 "[ . 1 . 2]" 1
293 1 28 HIS HA 1 31 GLN HA 5.000 . 5.750 3.129 2.874 3.322 . 0 0 "[ . 1 . 2]" 1
294 1 28 HIS HA 1 31 GLN QB 5.000 . 5.750 4.778 3.860 5.071 . 0 0 "[ . 1 . 2]" 1
295 1 28 HIS HA 1 31 GLN QG 5.000 . 5.750 3.512 3.128 5.165 . 0 0 "[ . 1 . 2]" 1
296 1 29 ILE H 1 30 ASP H 4.000 . 4.750 2.726 2.618 2.795 . 0 0 "[ . 1 . 2]" 1
297 1 29 ILE HA 1 30 ASP H 5.000 . 5.750 3.485 3.467 3.494 . 0 0 "[ . 1 . 2]" 1
298 1 29 ILE HB 1 30 ASP H 4.000 . 4.750 3.927 3.880 3.995 . 0 0 "[ . 1 . 2]" 1
299 1 29 ILE MD 1 30 ASP H 5.000 . 5.750 3.697 3.423 3.838 . 0 0 "[ . 1 . 2]" 1
300 1 29 ILE MD 1 30 ASP HA 5.000 . 5.750 4.428 3.278 4.719 . 0 0 "[ . 1 . 2]" 1
301 1 29 ILE MD 1 30 ASP HB3 5.000 . 5.750 4.363 3.990 4.666 . 0 0 "[ . 1 . 2]" 1
302 1 29 ILE MD 1 30 ASP HB2 5.000 . 5.750 2.978 2.578 3.930 . 0 0 "[ . 1 . 2]" 1
303 1 29 ILE QG 1 30 ASP H 5.000 . 5.750 2.260 1.948 4.606 . 0 0 "[ . 1 . 2]" 1
304 1 30 ASP H 1 31 GLN H 4.000 . 4.750 1.990 1.937 2.093 . 0 0 "[ . 1 . 2]" 1
305 1 30 ASP HA 1 31 GLN H 5.000 . 5.750 3.357 3.155 3.426 . 0 0 "[ . 1 . 2]" 1
306 1 30 ASP HB3 1 31 GLN H 5.000 . 5.750 3.557 3.292 4.227 . 0 0 "[ . 1 . 2]" 1
307 1 30 ASP HB2 1 31 GLN H 5.000 . 5.750 3.955 3.366 4.416 . 0 0 "[ . 1 . 2]" 1
308 1 31 GLN HA 1 32 THR H 5.000 . 5.750 2.521 2.416 2.634 . 0 0 "[ . 1 . 2]" 1
309 1 32 THR HA 1 33 THR H 2.500 . 2.800 2.541 2.375 2.676 . 0 0 "[ . 1 . 2]" 1
310 1 32 THR HB 1 33 THR H 2.500 . 2.800 2.658 2.171 2.836 0.036 1 0 "[ . 1 . 2]" 1
311 1 32 THR MG 1 33 THR H 5.000 . 5.750 2.824 1.891 3.472 . 0 0 "[ . 1 . 2]" 1
312 1 33 THR HA 1 34 THR H 4.000 . 4.750 2.242 2.215 2.300 . 0 0 "[ . 1 . 2]" 1
313 1 33 THR HB 1 34 THR H 5.000 . 5.750 3.332 2.975 3.782 . 0 0 "[ . 1 . 2]" 1
314 1 33 THR MG 1 34 THR H 5.000 . 5.750 4.144 4.017 4.207 . 0 0 "[ . 1 . 2]" 1
315 1 34 THR HA 1 35 TRP H 2.500 . 2.800 2.438 2.261 2.572 . 0 0 "[ . 1 . 2]" 1
316 1 34 THR HB 1 35 TRP H 4.500 . 5.250 3.935 3.778 4.170 . 0 0 "[ . 1 . 2]" 1
317 1 34 THR MG 1 35 TRP H 5.000 . 5.750 3.494 3.131 3.893 . 0 0 "[ . 1 . 2]" 1
318 1 35 TRP H 1 35 TRP HD1 5.000 . 5.750 2.703 2.058 3.089 . 0 0 "[ . 1 . 2]" 1
319 1 35 TRP H 1 35 TRP HE3 5.000 . 5.750 4.913 4.096 5.426 . 0 0 "[ . 1 . 2]" 1
320 1 35 TRP HA 1 35 TRP HD1 5.000 . 5.750 4.456 4.178 4.685 . 0 0 "[ . 1 . 2]" 1
321 1 35 TRP HA 1 35 TRP HE3 3.500 . 3.900 2.702 2.073 3.512 . 0 0 "[ . 1 . 2]" 1
322 1 35 TRP HB3 1 35 TRP HD1 3.500 . 3.900 3.705 3.527 3.845 . 0 0 "[ . 1 . 2]" 1
323 1 35 TRP HA 1 36 GLN H 5.000 . 5.750 3.388 2.602 3.593 . 0 0 "[ . 1 . 2]" 1
324 1 36 GLN H 1 37 ASP H 5.000 . 5.750 4.363 2.712 4.702 . 0 0 "[ . 1 . 2]" 1
325 1 36 GLN HA 1 37 ASP H 5.000 . 5.750 2.445 2.209 3.495 . 0 0 "[ . 1 . 2]" 1
326 1 36 GLN HB3 1 37 ASP H 4.000 . 4.750 3.572 1.947 4.327 . 0 0 "[ . 1 . 2]" 1
327 1 37 ASP HA 1 38 PRO HD2 5.000 . 5.750 2.644 2.040 3.888 . 0 0 "[ . 1 . 2]" 1
328 1 39 ARG H 1 40 LYS H 3.500 . 3.900 2.852 1.948 3.912 0.012 5 0 "[ . 1 . 2]" 1
329 1 39 ARG HA 1 40 LYS H 4.000 . 4.750 3.110 2.243 3.592 . 0 0 "[ . 1 . 2]" 1
330 1 39 ARG HB3 1 40 LYS H 5.000 . 5.750 3.466 1.949 4.606 . 0 0 "[ . 1 . 2]" 1
331 1 39 ARG HB2 1 40 LYS H 5.000 . 5.750 3.545 1.935 4.649 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 11
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 86.128
_Distance_constraint_stats_list.Viol_max 0.413
_Distance_constraint_stats_list.Viol_rms 0.0777
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0196
_Distance_constraint_stats_list.Viol_average_violations_only 0.2871
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.284 0.110 18 0 "[ . 1 . 2]"
1 15 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 4.022 0.413 19 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 PHE 4.306 0.413 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 ILE MD 1 25 PHE QE 5.000 . 5.750 3.727 3.425 4.046 . 0 0 "[ . 1 . 2]" 2
2 1 9 LEU QD 1 25 PHE QE 3.500 . 3.900 1.984 1.690 2.238 0.110 18 0 "[ . 1 . 2]" 2
3 1 15 MET HA 1 25 PHE QE 5.000 . 5.750 4.283 3.844 4.633 . 0 0 "[ . 1 . 2]" 2
4 1 15 MET HB3 1 25 PHE QE 3.500 . 3.900 2.464 2.084 3.409 . 0 0 "[ . 1 . 2]" 2
5 1 15 MET HB2 1 25 PHE QE 3.500 . 3.900 2.678 2.034 3.202 . 0 0 "[ . 1 . 2]" 2
6 1 15 MET HG2 1 25 PHE QE 5.000 . 5.750 4.424 3.886 4.778 . 0 0 "[ . 1 . 2]" 2
7 1 15 MET ME 1 25 PHE QE 4.000 . 4.750 2.047 1.862 3.334 . 0 0 "[ . 1 . 2]" 2
8 1 23 ARG HB3 1 25 PHE QE 3.500 . 3.900 3.480 2.048 4.313 0.413 19 0 "[ . 1 . 2]" 2
9 1 23 ARG HB2 1 25 PHE QE 4.000 . 4.750 3.178 2.177 3.770 . 0 0 "[ . 1 . 2]" 2
10 1 23 ARG HG2 1 25 PHE QE 5.000 . 5.750 3.878 2.740 4.349 . 0 0 "[ . 1 . 2]" 2
11 1 24 TYR HA 1 25 PHE QE 5.000 . 5.750 4.555 4.217 4.887 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 20
_Distance_constraint_stats_list.Viol_count 201
_Distance_constraint_stats_list.Viol_total 155.336
_Distance_constraint_stats_list.Viol_max 0.159
_Distance_constraint_stats_list.Viol_rms 0.0314
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0194
_Distance_constraint_stats_list.Viol_average_violations_only 0.0386
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 12 GLY 0.397 0.060 16 0 "[ . 1 . 2]"
1 14 GLU 1.220 0.076 14 0 "[ . 1 . 2]"
1 16 ALA 2.131 0.159 14 0 "[ . 1 . 2]"
1 18 THR 2.125 0.156 15 0 "[ . 1 . 2]"
1 22 GLN 2.125 0.156 15 0 "[ . 1 . 2]"
1 24 TYR 2.131 0.159 14 0 "[ . 1 . 2]"
1 25 PHE 0.579 0.056 7 0 "[ . 1 . 2]"
1 26 LEU 1.220 0.076 14 0 "[ . 1 . 2]"
1 27 ASN 1.314 0.082 14 0 "[ . 1 . 2]"
1 28 HIS 0.397 0.060 16 0 "[ . 1 . 2]"
1 32 THR 1.314 0.082 14 0 "[ . 1 . 2]"
1 34 THR 0.579 0.056 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 GLY O 1 28 HIS N 2.900 2.600 3.400 2.835 2.583 2.927 0.017 17 0 "[ . 1 . 2]" 3
2 1 12 GLY O 1 28 HIS H 1.900 . 2.000 2.019 2.001 2.060 0.060 16 0 "[ . 1 . 2]" 3
3 1 18 THR N 1 22 GLN O 2.900 2.600 3.400 3.021 2.972 3.078 . 0 0 "[ . 1 . 2]" 3
4 1 18 THR H 1 22 GLN O 1.900 . 2.000 2.106 2.056 2.156 0.156 15 0 "[ . 1 . 2]" 3
5 1 27 ASN O 1 32 THR N 2.900 2.600 3.400 2.888 2.799 2.956 . 0 0 "[ . 1 . 2]" 3
6 1 27 ASN O 1 32 THR H 1.900 . 2.000 2.048 2.008 2.082 0.082 14 0 "[ . 1 . 2]" 3
7 1 27 ASN N 1 32 THR O 2.900 2.600 3.400 2.588 2.543 2.647 0.057 14 0 "[ . 1 . 2]" 3
8 1 27 ASN H 1 32 THR O 1.900 . 2.000 1.711 1.582 1.830 . 0 0 "[ . 1 . 2]" 3
9 1 14 GLU N 1 26 LEU O 2.900 2.600 3.400 2.623 2.573 2.690 0.027 11 0 "[ . 1 . 2]" 3
10 1 14 GLU O 1 26 LEU N 2.900 2.600 3.400 2.578 2.524 2.628 0.076 14 0 "[ . 1 . 2]" 3
11 1 14 GLU H 1 26 LEU O 1.900 . 2.000 2.032 2.006 2.056 0.056 10 0 "[ . 1 . 2]" 3
12 1 14 GLU O 1 26 LEU H 1.900 . 2.000 1.843 1.761 2.024 0.024 17 0 "[ . 1 . 2]" 3
13 1 16 ALA N 1 24 TYR O 2.900 2.600 3.400 2.872 2.819 2.938 . 0 0 "[ . 1 . 2]" 3
14 1 16 ALA O 1 24 TYR N 2.900 2.600 3.400 2.716 2.567 2.927 0.033 14 0 "[ . 1 . 2]" 3
15 1 16 ALA H 1 24 TYR O 1.900 . 2.000 2.018 1.952 2.053 0.053 15 0 "[ . 1 . 2]" 3
16 1 16 ALA O 1 24 TYR H 1.900 . 2.000 2.082 2.033 2.159 0.159 14 0 "[ . 1 . 2]" 3
17 1 25 PHE N 1 34 THR O 2.900 2.600 3.400 2.721 2.585 2.835 0.015 9 0 "[ . 1 . 2]" 3
18 1 25 PHE O 1 34 THR N 2.900 2.600 3.400 2.928 2.852 3.001 . 0 0 "[ . 1 . 2]" 3
19 1 25 PHE H 1 34 THR O 1.900 . 2.000 1.937 1.660 2.027 0.027 15 0 "[ . 1 . 2]" 3
20 1 25 PHE O 1 34 THR H 1.900 . 2.000 2.022 2.003 2.056 0.056 7 0 "[ . 1 . 2]" 3
stop_
save_
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