NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376691 |
1fsd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fsd
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 251
_Distance_constraint_stats_list.Viol_count 784
_Distance_constraint_stats_list.Viol_total 3070.362
_Distance_constraint_stats_list.Viol_max 0.300
_Distance_constraint_stats_list.Viol_rms 0.0311
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0073
_Distance_constraint_stats_list.Viol_average_violations_only 0.0955
_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 1 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 2 GLN 1.495 0.189 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 3 TYR 1.495 0.189 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 4 THR 4.971 0.174 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 5 ALA 9.805 0.174 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 LYS 2.356 0.160 23 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 ILE 10.569 0.300 34 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 LYS 12.911 0.267 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 GLY 0.006 0.006 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 THR 1.195 0.202 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 PHE 2.337 0.160 23 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 ARG 0.464 0.070 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 ASN 3.727 0.101 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LYS 6.121 0.129 22 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 GLU 6.901 0.206 5 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 LEU 1.219 0.121 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 ARG 2.018 0.121 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 ASP 9.521 0.206 5 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 PHE 4.630 0.160 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 ILE 8.123 0.160 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 GLU 12.609 0.180 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 PHE 7.827 0.224 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 LYS 6.636 0.219 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 GLY 1.243 0.199 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 ARG 4.045 0.224 25 0 "[ . 1 . 2 . 3 . 4 ]"
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 1 GLN HA 1 2 GLN H 4.000 . 5.000 2.922 2.207 3.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 2 GLN H 1 3 TYR H 3.000 . 3.300 3.130 2.452 3.489 0.189 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 2 GLN HA 1 3 TYR H 4.000 . 5.000 3.241 2.207 3.591 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 2 GLN HA 1 3 TYR QE 4.000 . 5.000 4.531 4.431 4.673 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 2 GLN QB 1 3 TYR H 4.000 . 5.000 2.459 1.914 4.014 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 3 TYR HA 1 3 TYR QB 2.500 . 2.700 2.457 2.315 2.505 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 3 TYR HA 1 3 TYR QD 4.000 . 5.000 2.928 2.167 3.095 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 3 TYR HA 1 3 TYR QE 4.000 . 5.000 4.417 4.262 4.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 3 TYR QB 1 3 TYR QD 2.500 . 2.700 2.155 2.138 2.283 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 3 TYR QB 1 3 TYR QE 4.000 . 5.000 3.964 3.955 3.989 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 3 TYR H 1 4 THR H 4.000 . 5.000 4.169 3.068 4.396 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 3 TYR HA 1 4 THR H 3.000 . 3.300 2.197 2.151 2.725 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 3 TYR QB 1 4 THR H 4.000 . 5.000 3.603 3.423 3.859 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 3 TYR QD 1 4 THR H 4.000 . 5.000 4.519 4.232 4.642 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 3 TYR QD 1 12 PHE H 4.000 . 5.000 4.576 4.499 4.674 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 3 TYR QD 1 14 ASN HA 4.000 . 5.000 3.247 2.507 4.485 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 3 TYR QE 1 14 ASN HA 4.000 . 5.000 2.936 1.942 4.497 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 3 TYR QD 1 15 GLU QB 4.000 . 5.000 4.013 3.699 4.118 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 3 TYR QD 1 15 GLU QG 4.000 . 5.000 3.985 3.816 4.042 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
20 1 3 TYR QE 1 15 GLU HA 4.000 . 5.000 2.738 1.997 3.586 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
21 1 3 TYR QE 1 15 GLU QB 4.000 . 5.000 2.195 1.929 2.841 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
22 1 3 TYR QD 1 18 LEU HG 4.000 . 5.000 4.293 3.208 4.529 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
23 1 3 TYR QD 1 18 LEU MD2 4.000 . 5.500 2.157 1.850 2.938 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
24 1 3 TYR QE 1 18 LEU MD2 4.000 . 5.500 2.987 1.826 4.118 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
25 1 4 THR H 1 4 THR MG 4.000 . 5.500 3.725 3.650 3.779 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
26 1 4 THR HA 1 4 THR HB 3.000 . 3.300 3.025 3.015 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
27 1 4 THR H 1 5 ALA H 4.000 . 5.000 2.525 2.170 2.878 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
28 1 4 THR HA 1 5 ALA H 3.000 . 3.300 3.383 3.338 3.474 0.174 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
29 1 4 THR HB 1 5 ALA H 3.000 . 3.300 3.315 2.931 3.416 0.116 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
30 1 5 ALA H 1 5 ALA HA 2.500 . 2.700 2.808 2.753 2.851 0.151 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
31 1 5 ALA HA 1 6 LYS H 2.500 . 2.700 2.368 2.231 2.570 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
32 1 5 ALA H 1 12 PHE H 4.000 . 5.000 4.317 3.543 5.032 0.032 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
33 1 5 ALA MB 1 12 PHE QD 4.000 . 5.500 3.498 2.713 4.085 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
34 1 5 ALA MB 1 12 PHE QE 4.000 . 5.500 4.114 4.078 4.168 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
35 1 5 ALA MB 1 18 LEU MD1 4.000 . 5.500 2.350 1.680 3.796 0.120 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
36 1 6 LYS H 1 6 LYS HA 3.000 . 3.300 2.948 2.885 2.999 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
37 1 6 LYS HA 1 6 LYS QD 4.000 . 5.000 3.956 2.608 4.283 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
38 1 6 LYS HA 1 7 ILE H 2.500 . 2.700 2.522 2.205 2.729 0.029 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
39 1 6 LYS HA 1 12 PHE H 4.000 . 5.000 5.047 4.809 5.160 0.160 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
40 1 6 LYS HA 1 12 PHE QD 4.000 . 5.000 4.053 3.484 4.509 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
41 1 7 ILE H 1 7 ILE HA 3.000 . 3.300 2.810 2.745 2.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
42 1 7 ILE HA 1 7 ILE HB 2.500 . 2.700 2.613 2.342 3.000 0.300 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
43 1 7 ILE HA 1 7 ILE MD 4.000 . 5.500 3.793 3.514 4.059 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
44 1 7 ILE HA 1 7 ILE QG 3.000 . 3.300 2.478 2.179 3.058 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
45 1 7 ILE H 1 8 LYS H 4.000 . 5.000 3.570 2.741 3.782 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
46 1 7 ILE HB 1 8 LYS H 3.000 . 3.300 2.949 1.959 3.558 0.258 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
47 1 7 ILE MG 1 8 LYS H 4.000 . 5.500 2.037 1.839 3.655 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
48 1 7 ILE H 1 9 GLY H 4.000 . 5.000 3.732 2.861 4.034 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
49 1 7 ILE HA 1 9 GLY H 4.000 . 5.000 4.495 4.237 5.006 0.006 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
50 1 7 ILE MG 1 12 PHE QE 4.000 . 5.500 2.859 1.830 4.194 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
51 1 7 ILE MD 1 12 PHE QE 4.000 . 5.500 3.536 1.929 4.163 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
52 1 7 ILE MG 1 21 PHE QD 4.000 . 5.500 2.858 1.965 4.090 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
53 1 7 ILE MG 1 21 PHE QE 4.000 . 5.500 2.538 1.842 4.108 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
54 1 7 ILE MD 1 21 PHE QD 4.000 . 5.500 2.643 1.819 3.894 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
55 1 7 ILE MD 1 21 PHE QE 4.000 . 5.500 3.294 2.494 4.112 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
56 1 8 LYS H 1 8 LYS HA 2.500 . 2.700 2.867 2.809 2.967 0.267 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
57 1 8 LYS HA 1 8 LYS QB 2.500 . 2.700 2.452 2.350 2.544 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
58 1 8 LYS HA 1 8 LYS QG 3.000 . 3.300 2.431 2.037 2.964 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
59 1 8 LYS HA 1 8 LYS QD 3.000 . 3.300 2.441 1.945 2.962 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
60 1 8 LYS QB 1 9 GLY H 3.000 . 3.300 2.901 2.703 2.961 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
61 1 8 LYS HA 1 21 PHE QE 4.000 . 5.000 4.444 4.000 4.583 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
62 1 8 LYS QG 1 25 PHE QD 4.000 . 5.000 3.811 2.801 4.027 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
63 1 9 GLY H 1 10 ARG H 4.000 . 5.000 2.062 1.957 2.418 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
64 1 9 GLY QA 1 10 ARG H 4.000 . 5.000 2.639 2.507 2.716 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
65 1 10 ARG H 1 10 ARG QG 4.000 . 5.000 2.790 1.971 4.249 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
66 1 10 ARG HA 1 10 ARG QD 4.000 . 5.000 4.007 3.152 4.460 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
67 1 10 ARG H 1 11 THR H 4.000 . 5.000 4.121 3.354 4.435 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
68 1 10 ARG HA 1 11 THR H 2.500 . 2.700 2.262 2.171 2.462 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
69 1 10 ARG QB 1 11 THR H 4.000 . 5.000 3.341 2.767 4.046 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
70 1 10 ARG QG 1 11 THR H 4.000 . 5.000 4.004 2.296 4.513 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
71 1 10 ARG QB 1 12 PHE QD 4.000 . 5.000 4.103 4.039 4.171 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
72 1 10 ARG QB 1 12 PHE QE 4.000 . 5.000 3.327 2.334 3.732 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
73 1 10 ARG QG 1 12 PHE QD 4.000 . 5.000 3.740 3.242 4.021 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
74 1 10 ARG QG 1 12 PHE QE 4.000 . 5.000 2.458 1.859 3.640 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
75 1 10 ARG QD 1 12 PHE QE 4.000 . 5.000 3.573 2.517 4.004 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
76 1 10 ARG QG 1 21 PHE QD 4.000 . 5.000 3.838 2.444 4.081 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
77 1 10 ARG QD 1 21 PHE QD 4.000 . 5.000 3.460 2.105 4.015 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
78 1 10 ARG QD 1 21 PHE QE 4.000 . 5.000 2.507 1.951 3.973 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
79 1 11 THR H 1 11 THR HA 3.000 . 3.300 2.934 2.846 2.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
80 1 11 THR H 1 11 THR HB 3.000 . 3.300 2.739 2.369 3.502 0.202 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
81 1 11 THR H 1 11 THR MG 4.000 . 5.500 3.007 1.910 3.782 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
82 1 11 THR HA 1 11 THR HB 3.000 . 3.300 2.795 2.470 3.056 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
83 1 11 THR H 1 12 PHE H 4.000 . 5.000 4.584 4.459 4.724 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
84 1 11 THR HA 1 12 PHE H 2.500 . 2.700 2.270 2.180 2.363 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
85 1 11 THR HA 1 12 PHE QD 3.000 . 3.300 2.960 2.714 3.141 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
86 1 11 THR HB 1 12 PHE H 4.000 . 5.000 4.019 3.122 4.400 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
87 1 11 THR MG 1 12 PHE H 4.000 . 5.500 3.275 2.296 4.067 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
88 1 12 PHE HA 1 12 PHE QD 3.000 . 3.300 2.975 2.857 3.051 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
89 1 12 PHE HA 1 12 PHE QE 4.000 . 5.000 4.544 4.461 4.695 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
90 1 12 PHE QB 1 12 PHE QD 2.500 . 2.700 2.156 2.148 2.168 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
91 1 12 PHE QB 1 12 PHE QE 4.000 . 5.000 3.962 3.947 3.971 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
92 1 12 PHE H 1 13 ARG H 4.000 . 5.000 4.568 4.280 4.649 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
93 1 12 PHE HA 1 13 ARG H 3.000 . 3.300 2.332 2.176 2.656 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
94 1 12 PHE QB 1 13 ARG H 4.000 . 5.000 2.853 2.091 3.621 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
95 1 12 PHE QD 1 17 GLU HA 4.000 . 5.000 4.251 3.845 4.479 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
96 1 12 PHE QD 1 17 GLU QB 4.000 . 5.000 2.070 1.900 2.946 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
97 1 12 PHE QD 1 17 GLU QG 4.000 . 5.000 3.351 1.980 3.991 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
98 1 12 PHE QE 1 17 GLU QB 4.000 . 5.000 3.914 3.224 4.042 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
99 1 12 PHE QD 1 18 LEU HA 4.000 . 5.000 2.864 2.272 3.643 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
100 1 12 PHE QD 1 18 LEU MD1 4.000 . 5.500 2.750 1.914 3.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
101 1 12 PHE QE 1 18 LEU HA 4.000 . 5.000 3.020 2.416 3.766 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
102 1 12 PHE QE 1 18 LEU MD1 4.000 . 5.500 2.941 2.004 3.764 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
103 1 12 PHE HZ 1 21 PHE QD 4.000 . 5.000 2.373 1.945 3.264 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
104 1 12 PHE QD 1 21 PHE QB 4.000 . 5.000 3.567 3.012 4.051 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
105 1 12 PHE QE 1 21 PHE H 4.000 . 5.000 4.130 3.628 4.486 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
106 1 12 PHE QE 1 21 PHE HA 4.000 . 5.000 4.234 3.611 4.575 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
107 1 12 PHE QE 1 21 PHE QB 4.000 . 5.000 2.001 1.850 2.437 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
108 1 12 PHE QE 1 21 PHE QD 2.500 . 2.700 2.165 2.026 2.271 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
109 1 13 ARG H 1 13 ARG QG 4.000 . 5.000 3.368 1.972 4.052 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
110 1 13 ARG H 1 14 ASN H 4.000 . 5.000 2.465 2.050 2.904 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
111 1 13 ARG HA 1 14 ASN H 4.000 . 5.000 3.531 3.373 3.596 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
112 1 13 ARG HA 1 14 ASN HD21 4.000 . 5.000 4.962 4.430 5.070 0.070 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
113 1 13 ARG QB 1 14 ASN H 4.000 . 5.000 2.653 2.104 3.711 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
114 1 13 ARG QB 1 14 ASN HD21 4.000 . 5.000 2.497 2.031 4.359 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
115 1 13 ARG QB 1 14 ASN HD22 4.000 . 5.000 3.421 3.070 4.027 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
116 1 13 ARG QD 1 14 ASN HD21 4.000 . 5.000 3.317 2.112 4.386 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
117 1 13 ARG QD 1 14 ASN HD22 4.000 . 5.000 4.200 3.319 4.476 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
118 1 14 ASN HA 1 14 ASN HD21 4.000 . 5.000 4.198 3.572 4.393 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
119 1 14 ASN HA 1 14 ASN QB 2.500 . 2.700 2.202 2.182 2.210 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
120 1 14 ASN QB 1 14 ASN HD21 3.000 . 3.300 2.305 2.214 2.920 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
121 1 14 ASN H 1 15 GLU H 4.000 . 5.000 4.441 4.354 4.545 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
122 1 14 ASN HA 1 15 GLU H 3.000 . 3.300 2.440 2.326 2.528 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
123 1 14 ASN QB 1 15 GLU H 3.000 . 3.300 2.555 2.339 2.827 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
124 1 14 ASN HA 1 16 LYS H 4.000 . 5.000 4.427 4.267 4.557 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
125 1 14 ASN HD22 1 16 LYS H 4.000 . 5.000 5.036 4.697 5.101 0.101 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
126 1 14 ASN H 1 17 GLU QB 4.000 . 5.000 2.838 2.366 4.163 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
127 1 14 ASN HA 1 17 GLU H 4.000 . 5.000 4.984 4.743 5.089 0.089 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
128 1 14 ASN HD22 1 17 GLU H 4.000 . 5.000 3.223 2.706 3.601 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
129 1 15 GLU H 1 15 GLU QB 3.000 . 3.300 2.122 1.959 2.178 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
130 1 15 GLU H 1 15 GLU QG 4.000 . 5.000 3.870 3.587 3.939 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
131 1 15 GLU HA 1 15 GLU QB 2.500 . 2.700 2.421 2.372 2.513 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
132 1 15 GLU H 1 16 LYS H 4.000 . 5.000 2.689 2.517 2.852 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
133 1 15 GLU H 1 16 LYS QB 4.000 . 5.000 4.293 4.138 4.476 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
134 1 15 GLU QB 1 16 LYS H 2.500 . 2.700 2.491 2.440 2.538 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
135 1 15 GLU H 1 17 GLU H 4.000 . 5.000 4.472 4.317 4.679 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
136 1 15 GLU HA 1 18 LEU H 4.000 . 5.000 3.285 3.063 3.500 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
137 1 15 GLU HA 1 18 LEU QB 2.500 . 2.700 2.211 1.960 2.447 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
138 1 15 GLU QG 1 18 LEU QB 4.000 . 5.000 3.064 2.603 3.386 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
139 1 16 LYS H 1 16 LYS HA 2.500 . 2.700 2.797 2.772 2.829 0.129 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
140 1 16 LYS H 1 16 LYS QB 2.500 . 2.700 2.073 1.972 2.415 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
141 1 16 LYS HA 1 16 LYS QB 2.500 . 2.700 2.470 2.389 2.540 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
142 1 16 LYS HA 1 17 GLU H 4.000 . 5.000 3.583 3.545 3.613 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
143 1 16 LYS QB 1 17 GLU H 2.500 . 2.700 2.414 2.305 2.480 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
144 1 16 LYS H 1 18 LEU H 4.000 . 5.000 4.191 3.998 4.499 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
145 1 16 LYS HA 1 19 ARG H 4.000 . 5.000 3.436 3.267 3.638 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
146 1 16 LYS HA 1 19 ARG QB 2.500 . 2.700 2.472 2.427 2.548 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
147 1 17 GLU H 1 17 GLU HA 3.000 . 3.300 2.891 2.861 2.918 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
148 1 17 GLU H 1 17 GLU QB 3.000 . 3.300 2.044 1.964 2.590 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
149 1 17 GLU H 1 17 GLU QG 4.000 . 5.000 3.501 1.984 4.014 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
150 1 17 GLU H 1 18 LEU H 4.000 . 5.000 2.601 2.453 2.730 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
151 1 17 GLU HA 1 18 LEU H 4.000 . 5.000 3.557 3.510 3.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
152 1 17 GLU QB 1 18 LEU H 4.000 . 5.000 2.582 2.297 3.513 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
153 1 17 GLU H 1 19 ARG H 4.000 . 5.000 3.828 3.693 4.021 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
154 1 17 GLU HA 1 19 ARG H 4.000 . 5.000 3.877 3.712 4.124 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
155 1 17 GLU HA 1 20 ASP H 2.500 . 2.700 2.841 2.795 2.906 0.206 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
156 1 17 GLU HA 1 20 ASP QB 4.000 . 5.000 2.240 1.984 2.621 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
157 1 17 GLU HA 1 21 PHE H 4.000 . 5.000 4.041 3.392 4.591 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
158 1 18 LEU H 1 18 LEU HG 4.000 . 5.000 4.368 4.200 4.452 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
159 1 18 LEU H 1 18 LEU QB 3.000 . 3.300 2.097 1.944 2.192 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
160 1 18 LEU HA 1 18 LEU HG 4.000 . 5.000 3.074 2.317 3.590 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
161 1 18 LEU HA 1 18 LEU QD 4.000 . 5.500 2.056 1.826 2.520 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
162 1 18 LEU H 1 19 ARG H 4.000 . 5.000 2.616 2.460 2.664 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
163 1 18 LEU HA 1 19 ARG H 4.000 . 5.000 3.500 3.477 3.519 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
164 1 18 LEU HG 1 19 ARG H 4.000 . 5.000 4.370 3.552 5.121 0.121 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
165 1 18 LEU QB 1 19 ARG H 3.000 . 3.300 2.781 2.597 2.936 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
166 1 18 LEU HA 1 21 PHE H 4.000 . 5.000 3.868 3.506 4.092 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
167 1 18 LEU HA 1 21 PHE QB 4.000 . 5.000 2.980 2.613 3.392 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
168 1 18 LEU MD1 1 21 PHE QD 4.000 . 5.500 3.960 3.253 4.162 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
169 1 18 LEU HA 1 22 ILE H 4.000 . 5.000 4.715 4.007 5.009 0.009 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
170 1 19 ARG H 1 19 ARG QB 2.500 . 2.700 2.178 2.050 2.273 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
171 1 19 ARG HA 1 19 ARG QB 2.500 . 2.700 2.408 2.360 2.493 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
172 1 19 ARG H 1 20 ASP H 3.000 . 3.300 2.271 2.120 2.475 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
173 1 19 ARG QB 1 20 ASP H 3.000 . 3.300 2.845 2.680 2.974 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
174 1 19 ARG H 1 21 PHE H 4.000 . 5.000 3.829 3.662 4.109 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
175 1 19 ARG HA 1 21 PHE H 4.000 . 5.000 3.973 3.633 4.442 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
176 1 19 ARG HA 1 22 ILE H 4.000 . 5.000 4.158 3.501 4.888 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
177 1 19 ARG HA 1 23 GLU H 4.000 . 5.000 4.896 4.013 5.091 0.091 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
178 1 20 ASP H 1 20 ASP HA 3.000 . 3.300 2.965 2.907 2.996 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
179 1 20 ASP H 1 20 ASP QB 3.000 . 3.300 2.178 2.007 2.314 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
180 1 20 ASP H 1 21 PHE H 4.000 . 5.000 2.460 2.203 2.665 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
181 1 20 ASP QB 1 21 PHE H 4.000 . 5.000 3.266 2.724 3.596 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
182 1 20 ASP H 1 22 ILE H 4.000 . 5.000 4.543 3.907 5.004 0.004 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
183 1 20 ASP HA 1 23 GLU H 3.000 . 3.300 3.391 3.348 3.433 0.133 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
184 1 20 ASP HA 1 23 GLU QB 4.000 . 5.000 2.419 2.080 2.778 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
185 1 21 PHE H 1 21 PHE HA 3.000 . 3.300 2.942 2.910 2.974 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
186 1 21 PHE H 1 21 PHE QB 2.500 . 2.700 2.160 2.077 2.245 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
187 1 21 PHE HA 1 21 PHE QB 2.500 . 2.700 2.344 2.287 2.418 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
188 1 21 PHE HA 1 21 PHE QD 3.000 . 3.300 2.503 2.164 3.016 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
189 1 21 PHE HA 1 21 PHE QE 4.000 . 5.000 4.532 4.477 4.594 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
190 1 21 PHE QB 1 21 PHE QD 2.500 . 2.700 2.179 2.137 2.281 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
191 1 21 PHE H 1 22 ILE H 4.000 . 5.000 2.463 2.394 2.520 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
192 1 21 PHE H 1 22 ILE HA 4.000 . 5.000 5.113 5.039 5.160 0.160 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
193 1 21 PHE HA 1 22 ILE H 4.000 . 5.000 3.579 3.551 3.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
194 1 21 PHE QB 1 22 ILE H 3.000 . 3.300 2.298 1.990 2.581 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
195 1 21 PHE QD 1 22 ILE MD 4.000 . 5.500 3.546 2.169 4.135 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
196 1 21 PHE QE 1 22 ILE HA 4.000 . 5.000 4.529 4.387 4.689 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
197 1 21 PHE H 1 23 GLU H 4.000 . 5.000 3.554 3.274 3.926 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
198 1 21 PHE HA 1 24 LYS H 4.000 . 5.000 3.391 3.242 3.659 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
199 1 21 PHE HA 1 24 LYS QB 3.000 . 3.300 2.984 2.954 3.026 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
200 1 21 PHE QD 1 25 PHE QB 4.000 . 5.000 3.189 2.343 3.986 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
201 1 22 ILE H 1 22 ILE HB 2.500 . 2.700 2.338 1.968 2.495 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
202 1 22 ILE HA 1 22 ILE MD 4.000 . 5.500 3.262 1.976 3.825 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
203 1 22 ILE HA 1 22 ILE QG 3.000 . 3.300 2.403 1.988 2.949 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
204 1 22 ILE H 1 23 GLU H 2.500 . 2.700 2.676 2.597 2.744 0.044 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
205 1 22 ILE HA 1 23 GLU H 4.000 . 5.000 3.526 3.502 3.548 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
206 1 22 ILE HB 1 23 GLU H 3.000 . 3.300 2.918 2.711 3.406 0.106 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
207 1 22 ILE H 1 24 LYS H 4.000 . 5.000 4.274 4.107 4.625 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
208 1 22 ILE HA 1 25 PHE H 4.000 . 5.000 3.225 2.926 3.385 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
209 1 22 ILE HA 1 25 PHE QB 4.000 . 5.000 1.812 1.745 1.934 0.055 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
210 1 22 ILE HA 1 25 PHE QD 4.000 . 5.000 2.266 1.934 2.776 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
211 1 22 ILE HB 1 25 PHE QD 4.000 . 5.000 4.578 4.518 4.653 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
212 1 22 ILE MG 1 25 PHE QD 4.000 . 5.500 2.902 1.953 4.124 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
213 1 22 ILE MD 1 25 PHE QD 4.000 . 5.500 3.549 1.798 4.126 0.002 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
214 1 22 ILE QG 1 25 PHE QD 4.000 . 5.000 2.745 2.002 3.973 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
215 1 22 ILE HA 1 26 LYS H 4.000 . 5.000 4.668 2.016 5.131 0.131 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
216 1 23 GLU H 1 23 GLU HA 2.500 . 2.700 2.862 2.839 2.880 0.180 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
217 1 23 GLU H 1 23 GLU QB 2.500 . 2.700 2.158 2.024 2.292 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
218 1 23 GLU H 1 23 GLU QG 4.000 . 5.000 3.520 2.135 4.010 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
219 1 23 GLU HA 1 23 GLU QB 2.500 . 2.700 2.429 2.373 2.506 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
220 1 23 GLU HA 1 23 GLU QG 3.000 . 3.300 2.321 2.025 2.689 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
221 1 23 GLU H 1 24 LYS H 4.000 . 5.000 2.609 2.496 2.826 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
222 1 23 GLU QB 1 24 LYS H 4.000 . 5.000 2.440 2.060 2.639 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
223 1 23 GLU H 1 25 PHE H 4.000 . 5.000 3.766 3.589 3.984 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
224 1 23 GLU HA 1 26 LYS H 4.000 . 5.000 4.846 4.085 5.045 0.045 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
225 1 24 LYS H 1 24 LYS HA 3.000 . 3.300 2.969 2.872 2.999 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
226 1 24 LYS H 1 24 LYS QB 3.000 . 3.300 2.222 2.021 2.316 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
227 1 24 LYS HA 1 24 LYS QB 2.500 . 2.700 2.407 2.360 2.506 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
228 1 24 LYS H 1 25 PHE H 2.500 . 2.700 2.573 2.389 2.652 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
229 1 24 LYS HA 1 25 PHE H 4.000 . 5.000 3.211 3.082 3.479 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
230 1 24 LYS QB 1 25 PHE H 4.000 . 5.000 3.499 2.846 3.670 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
231 1 25 PHE H 1 25 PHE HA 3.000 . 3.300 2.969 2.894 3.008 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
232 1 25 PHE H 1 25 PHE QB 3.000 . 3.300 2.181 2.030 2.508 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
233 1 25 PHE HA 1 25 PHE QD 3.000 . 3.300 2.229 2.113 2.930 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
234 1 25 PHE HA 1 25 PHE QE 4.000 . 5.000 4.521 4.466 4.601 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
235 1 25 PHE QB 1 25 PHE QD 2.500 . 2.700 2.190 2.158 2.219 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
236 1 25 PHE QB 1 25 PHE QE 4.000 . 5.000 3.970 3.958 3.976 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
237 1 25 PHE H 1 26 LYS H 2.500 . 2.700 2.532 2.280 2.850 0.150 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
238 1 25 PHE HA 1 26 LYS H 3.000 . 3.300 3.260 2.845 3.519 0.219 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
239 1 25 PHE QB 1 26 LYS H 4.000 . 5.000 3.236 1.973 3.953 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
240 1 25 PHE QD 1 26 LYS H 4.000 . 5.000 4.176 2.196 4.583 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
241 1 25 PHE HA 1 27 GLY H 4.000 . 5.000 4.314 3.138 5.076 0.076 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
242 1 25 PHE QE 1 27 GLY QA 4.000 . 5.000 3.823 2.636 4.060 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
243 1 25 PHE H 1 28 ARG HA 4.000 . 5.000 5.086 4.678 5.224 0.224 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
244 1 26 LYS H 1 26 LYS QG 4.000 . 5.000 3.747 2.030 4.429 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
245 1 26 LYS H 1 27 GLY H 3.000 . 3.300 2.659 1.946 3.344 0.044 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
246 1 26 LYS H 1 27 GLY QA 4.000 . 5.000 4.526 3.774 4.660 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
247 1 26 LYS HA 1 27 GLY H 3.000 . 3.300 2.953 2.589 3.499 0.199 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
248 1 26 LYS QB 1 27 GLY H 4.000 . 5.000 3.653 2.636 4.026 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
249 1 27 GLY H 1 27 GLY QA 2.500 . 2.700 2.390 2.248 2.508 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
250 1 27 GLY H 1 28 ARG H 4.000 . 5.000 2.146 1.908 2.743 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
251 1 27 GLY QA 1 28 ARG H 4.000 . 5.000 2.740 2.508 2.895 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 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 10
_Distance_constraint_stats_list.Viol_count 127
_Distance_constraint_stats_list.Viol_total 246.834
_Distance_constraint_stats_list.Viol_max 0.107
_Distance_constraint_stats_list.Viol_rms 0.0270
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0147
_Distance_constraint_stats_list.Viol_average_violations_only 0.0474
_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 TYR 2.684 0.107 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 PHE 2.684 0.107 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 ASN 0.856 0.100 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 GLU 0.128 0.030 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 LEU 0.856 0.100 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 PHE 2.480 0.095 23 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 PHE 2.352 0.095 23 0 "[ . 1 . 2 . 3 . 4 ]"
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 TYR O 1 12 PHE H 2.000 . 2.400 2.409 2.144 2.507 0.107 4 0 "[ . 1 . 2 . 3 . 4 ]" 2
2 1 3 TYR O 1 12 PHE N 3.000 2.500 3.400 3.128 2.591 3.412 0.012 32 0 "[ . 1 . 2 . 3 . 4 ]" 2
3 1 3 TYR H 1 12 PHE O 2.000 . 2.400 2.297 1.891 2.495 0.095 21 0 "[ . 1 . 2 . 3 . 4 ]" 2
4 1 3 TYR N 1 12 PHE O 3.000 2.500 3.400 3.061 2.659 3.337 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
5 1 14 ASN O 1 18 LEU H 2.000 . 2.400 2.377 2.107 2.500 0.100 19 0 "[ . 1 . 2 . 3 . 4 ]" 2
6 1 14 ASN O 1 18 LEU N 3.000 2.500 3.400 3.317 3.039 3.421 0.021 19 0 "[ . 1 . 2 . 3 . 4 ]" 2
7 1 17 GLU O 1 21 PHE H 2.000 . 2.400 2.115 1.685 2.430 0.030 19 0 "[ . 1 . 2 . 3 . 4 ]" 2
8 1 17 GLU O 1 21 PHE N 3.000 2.500 3.400 2.734 2.562 3.040 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
9 1 21 PHE O 1 25 PHE H 2.000 . 2.400 2.435 1.898 2.495 0.095 23 0 "[ . 1 . 2 . 3 . 4 ]" 2
10 1 21 PHE O 1 25 PHE N 3.000 2.500 3.400 2.722 2.566 2.930 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
stop_
save_
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