NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
393457 |
1qly   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qly
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 332
_Distance_constraint_stats_list.Viol_count 520
_Distance_constraint_stats_list.Viol_total 744.870
_Distance_constraint_stats_list.Viol_max 0.322
_Distance_constraint_stats_list.Viol_rms 0.0268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.0716
_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 LEU 0.074 0.038 20 0 "[ . 1 . 2]"
1 2 LYS 0.254 0.052 19 0 "[ . 1 . 2]"
1 3 LYS 0.739 0.168 10 0 "[ . 1 . 2]"
1 4 VAL 5.754 0.322 19 0 "[ . 1 . 2]"
1 5 VAL 1.295 0.145 20 0 "[ . 1 . 2]"
1 6 ALA 2.472 0.140 11 0 "[ . 1 . 2]"
1 7 LEU 2.227 0.266 2 0 "[ . 1 . 2]"
1 8 TYR 0.043 0.034 19 0 "[ . 1 . 2]"
1 9 ASP 0.014 0.012 18 0 "[ . 1 . 2]"
1 10 TYR 0.035 0.018 17 0 "[ . 1 . 2]"
1 11 MET 0.024 0.014 13 0 "[ . 1 . 2]"
1 12 PRO 0.024 0.014 13 0 "[ . 1 . 2]"
1 13 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 0.051 0.036 10 0 "[ . 1 . 2]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.072 0.036 10 0 "[ . 1 . 2]"
1 18 LEU 8.665 0.315 5 0 "[ . 1 . 2]"
1 19 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 1.413 0.115 1 0 "[ . 1 . 2]"
1 21 ARG 4.375 0.177 17 0 "[ . 1 . 2]"
1 22 LYS 3.255 0.177 17 0 "[ . 1 . 2]"
1 23 GLY 1.127 0.131 17 0 "[ . 1 . 2]"
1 24 ASP 0.244 0.035 17 0 "[ . 1 . 2]"
1 25 GLU 1.431 0.145 20 0 "[ . 1 . 2]"
1 26 TYR 1.624 0.131 20 0 "[ . 1 . 2]"
1 27 PHE 0.031 0.016 4 0 "[ . 1 . 2]"
1 28 ILE 0.154 0.052 19 0 "[ . 1 . 2]"
1 29 LEU 0.575 0.104 13 0 "[ . 1 . 2]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.101 0.041 9 0 "[ . 1 . 2]"
1 33 ASN 0.009 0.009 7 0 "[ . 1 . 2]"
1 34 LEU 0.067 0.041 9 0 "[ . 1 . 2]"
1 35 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 TRP 1.219 0.146 7 0 "[ . 1 . 2]"
1 38 ARG 1.571 0.146 7 0 "[ . 1 . 2]"
1 39 ALA 0.575 0.104 13 0 "[ . 1 . 2]"
1 40 ARG 0.031 0.016 4 0 "[ . 1 . 2]"
1 41 ASP 1.143 0.111 16 0 "[ . 1 . 2]"
1 42 LYS 1.104 0.111 16 0 "[ . 1 . 2]"
1 43 ASN 0.310 0.035 13 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLN 0.310 0.035 13 0 "[ . 1 . 2]"
1 46 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLY 4.395 0.160 11 0 "[ . 1 . 2]"
1 48 TYR 0.397 0.046 20 0 "[ . 1 . 2]"
1 49 ILE 5.139 0.315 5 0 "[ . 1 . 2]"
1 50 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 SER 2.262 0.171 11 0 "[ . 1 . 2]"
1 52 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 TYR 1.087 0.153 2 0 "[ . 1 . 2]"
1 54 VAL 5.465 0.266 2 0 "[ . 1 . 2]"
1 55 THR 4.304 0.180 14 0 "[ . 1 . 2]"
1 56 GLU 6.807 0.322 19 0 "[ . 1 . 2]"
1 57 ALA 0.969 0.168 10 0 "[ . 1 . 2]"
1 58 GLU 1.249 0.171 11 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 1 LEU HA 1 2 LYS H 2.700 . 3.600 2.836 2.187 3.589 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 28 ILE HB 3.400 . 5.000 4.491 2.960 5.047 0.047 19 0 "[ . 1 . 2]" 1
3 1 1 LEU HG 1 2 LYS H 2.700 . 3.600 3.079 1.876 3.638 0.038 20 0 "[ . 1 . 2]" 1
4 1 2 LYS QB 1 3 LYS H 3.400 . 5.000 2.677 1.936 4.026 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS HA 1 3 LYS H 2.300 . 2.800 2.510 2.202 2.818 0.018 3 0 "[ . 1 . 2]" 1
6 1 2 LYS HG3 1 3 LYS H 3.400 . 5.000 4.222 2.644 4.872 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS HG2 1 3 LYS H 3.400 . 5.000 4.341 2.988 5.004 0.004 13 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 4 VAL H 3.400 . 5.000 3.356 2.333 4.018 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 57 ALA MB 3.400 . 5.000 2.647 1.692 3.568 0.108 9 0 "[ . 1 . 2]" 1
10 1 4 VAL H 1 26 TYR H 3.400 . 5.000 3.866 3.011 4.262 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS HA 1 4 VAL H 2.300 . 2.800 2.470 2.228 2.841 0.041 6 0 "[ . 1 . 2]" 1
12 1 4 VAL H 1 27 PHE HA 3.400 . 5.000 3.726 3.423 4.474 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS HB3 1 4 VAL H 3.400 . 5.000 4.289 3.990 4.689 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HB2 1 4 VAL H 3.400 . 5.000 4.536 3.856 4.647 . 0 0 "[ . 1 . 2]" 1
15 1 3 LYS HG3 1 4 VAL H 3.400 . 5.000 4.724 4.408 4.909 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS HG2 1 4 VAL H 3.400 . 5.000 4.657 3.863 5.048 0.048 19 0 "[ . 1 . 2]" 1
17 1 4 VAL HA 1 56 GLU HA 2.700 . 3.800 4.055 3.961 4.122 0.322 19 0 "[ . 1 . 2]" 1
18 1 4 VAL HA 1 57 ALA MB 2.700 . 3.600 2.821 2.668 2.940 . 0 0 "[ . 1 . 2]" 1
19 1 5 VAL H 1 55 THR H 2.700 . 3.600 2.672 2.297 2.900 . 0 0 "[ . 1 . 2]" 1
20 1 4 VAL HA 1 5 VAL H 2.300 . 2.800 2.224 2.194 2.289 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL QG 1 5 VAL H 3.400 . 5.000 2.913 2.556 3.381 . 0 0 "[ . 1 . 2]" 1
22 1 5 VAL HA 1 25 GLU HA 2.300 . 2.800 1.743 1.655 1.813 0.145 20 0 "[ . 1 . 2]" 1
23 1 5 VAL HA 1 25 GLU QB 2.700 . 3.600 2.918 2.698 3.042 . 0 0 "[ . 1 . 2]" 1
24 1 5 VAL HA 1 25 GLU QG 2.700 . 3.600 3.249 3.134 3.322 . 0 0 "[ . 1 . 2]" 1
25 1 6 ALA H 1 26 TYR QE 2.700 . 3.600 2.604 1.716 3.593 0.084 5 0 "[ . 1 . 2]" 1
26 1 6 ALA H 1 26 TYR QD 3.400 . 5.000 3.193 2.180 4.124 . 0 0 "[ . 1 . 2]" 1
27 1 6 ALA H 1 25 GLU HA 2.700 . 3.600 2.714 2.491 2.900 . 0 0 "[ . 1 . 2]" 1
28 1 5 VAL HA 1 6 ALA H 2.300 . 2.800 2.193 2.154 2.266 . 0 0 "[ . 1 . 2]" 1
29 1 5 VAL HB 1 6 ALA H 3.400 . 5.000 4.296 4.027 4.576 . 0 0 "[ . 1 . 2]" 1
30 1 5 VAL MG1 1 6 ALA H 3.400 . 5.000 3.642 3.131 4.137 . 0 0 "[ . 1 . 2]" 1
31 1 5 VAL MG2 1 6 ALA H 3.400 . 5.000 2.707 1.889 3.340 . 0 0 "[ . 1 . 2]" 1
32 1 6 ALA HA 1 54 VAL HB 3.400 . 5.000 2.359 1.950 2.627 . 0 0 "[ . 1 . 2]" 1
33 1 6 ALA HA 1 54 VAL QG 2.300 . 3.100 1.765 1.660 1.839 0.140 11 0 "[ . 1 . 2]" 1
34 1 6 ALA HA 1 7 LEU H 2.700 . 3.600 2.589 2.528 2.693 . 0 0 "[ . 1 . 2]" 1
35 1 6 ALA MB 1 7 LEU H 3.400 . 5.000 2.178 1.945 2.433 . 0 0 "[ . 1 . 2]" 1
36 1 7 LEU H 1 54 VAL HA 2.700 . 3.600 3.054 2.671 3.355 . 0 0 "[ . 1 . 2]" 1
37 1 7 LEU H 1 8 TYR H 2.700 . 3.600 2.241 1.977 2.691 . 0 0 "[ . 1 . 2]" 1
38 1 7 LEU H 1 54 VAL QG 3.400 . 5.000 2.755 2.530 2.922 . 0 0 "[ . 1 . 2]" 1
39 1 7 LEU HA 1 8 TYR H 3.400 . 5.000 3.575 3.562 3.599 . 0 0 "[ . 1 . 2]" 1
40 1 7 LEU QB 1 8 TYR H 2.700 . 3.600 2.247 1.866 2.541 . 0 0 "[ . 1 . 2]" 1
41 1 7 LEU HG 1 8 TYR H 3.400 . 5.000 4.751 4.403 5.034 0.034 19 0 "[ . 1 . 2]" 1
42 1 8 TYR H 1 54 VAL HA 3.400 . 5.000 4.213 3.512 4.450 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU QB 1 8 TYR QD 3.400 . 5.000 2.772 2.126 3.739 . 0 0 "[ . 1 . 2]" 1
44 1 7 LEU HG 1 8 TYR QD 3.400 . 5.000 4.534 4.135 4.804 . 0 0 "[ . 1 . 2]" 1
45 1 7 LEU QD 1 8 TYR QD 3.400 . 5.000 3.011 2.450 3.177 . 0 0 "[ . 1 . 2]" 1
46 1 8 TYR HA 1 9 ASP H 3.400 . 5.000 2.522 2.186 3.159 . 0 0 "[ . 1 . 2]" 1
47 1 8 TYR HB3 1 9 ASP H 3.400 . 5.000 3.667 3.023 4.532 . 0 0 "[ . 1 . 2]" 1
48 1 8 TYR HB2 1 9 ASP H 3.400 . 5.000 3.994 3.824 4.194 . 0 0 "[ . 1 . 2]" 1
49 1 9 ASP H 1 22 LYS HB3 3.400 . 5.000 4.435 3.906 4.974 . 0 0 "[ . 1 . 2]" 1
50 1 9 ASP H 1 22 LYS HB2 3.400 . 5.000 4.491 2.921 5.012 0.012 18 0 "[ . 1 . 2]" 1
51 1 8 TYR H 1 9 ASP H 3.400 . 5.000 3.740 2.322 4.489 . 0 0 "[ . 1 . 2]" 1
52 1 9 ASP H 1 10 TYR H 3.400 . 5.000 4.485 4.271 4.610 . 0 0 "[ . 1 . 2]" 1
53 1 10 TYR H 1 20 LEU H 3.400 . 5.000 2.490 2.161 3.205 . 0 0 "[ . 1 . 2]" 1
54 1 9 ASP HA 1 10 TYR H 3.400 . 5.000 2.236 2.187 2.353 . 0 0 "[ . 1 . 2]" 1
55 1 9 ASP QB 1 10 TYR H 3.400 . 5.000 3.589 3.130 3.851 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR H 1 19 GLN HA 3.400 . 5.000 4.062 3.594 4.750 . 0 0 "[ . 1 . 2]" 1
57 1 10 TYR H 1 20 LEU QB 3.400 . 5.000 1.842 1.782 1.963 0.018 17 0 "[ . 1 . 2]" 1
58 1 10 TYR H 1 20 LEU HG 3.400 . 5.000 3.433 3.087 4.509 . 0 0 "[ . 1 . 2]" 1
59 1 10 TYR H 1 20 LEU MD1 3.400 . 5.000 4.111 3.945 4.188 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR H 1 20 LEU MD2 3.400 . 5.000 4.094 3.755 4.230 . 0 0 "[ . 1 . 2]" 1
61 1 10 TYR QD 1 11 MET H 3.400 . 5.000 3.626 2.335 4.236 . 0 0 "[ . 1 . 2]" 1
62 1 10 TYR HA 1 11 MET H 2.300 . 2.800 2.327 2.192 2.692 . 0 0 "[ . 1 . 2]" 1
63 1 10 TYR QB 1 11 MET H 3.400 . 5.000 3.611 2.515 3.992 . 0 0 "[ . 1 . 2]" 1
64 1 11 MET HA 1 19 GLN HA 3.400 . 5.000 2.309 1.869 2.750 . 0 0 "[ . 1 . 2]" 1
65 1 11 MET HA 1 12 PRO HD3 2.300 . 2.800 2.072 1.925 2.795 . 0 0 "[ . 1 . 2]" 1
66 1 11 MET HA 1 12 PRO HD2 2.300 . 2.800 2.589 2.058 2.814 0.014 13 0 "[ . 1 . 2]" 1
67 1 11 MET HA 1 19 GLN QG 2.700 . 3.600 2.560 2.103 2.998 . 0 0 "[ . 1 . 2]" 1
68 1 11 MET HA 1 19 GLN QB 2.700 . 3.600 2.910 2.833 3.035 . 0 0 "[ . 1 . 2]" 1
69 1 13 MET H 1 14 ASN H 2.700 . 3.600 2.204 1.848 2.977 . 0 0 "[ . 1 . 2]" 1
70 1 12 PRO QB 1 13 MET H 3.400 . 5.000 3.365 2.147 4.007 . 0 0 "[ . 1 . 2]" 1
71 1 13 MET H 1 17 ASP QB 3.400 . 5.000 3.785 2.588 4.430 . 0 0 "[ . 1 . 2]" 1
72 1 13 MET HA 1 14 ASN H 3.400 . 5.000 3.331 2.888 3.556 . 0 0 "[ . 1 . 2]" 1
73 1 13 MET QB 1 14 ASN H 3.400 . 5.000 3.303 2.612 4.042 . 0 0 "[ . 1 . 2]" 1
74 1 12 PRO QB 1 14 ASN H 3.400 . 5.000 3.680 2.196 4.479 . 0 0 "[ . 1 . 2]" 1
75 1 14 ASN HA 1 15 ALA H 3.400 . 5.000 3.525 2.943 3.592 . 0 0 "[ . 1 . 2]" 1
76 1 14 ASN QB 1 15 ALA H 3.400 . 5.000 2.394 1.859 3.281 . 0 0 "[ . 1 . 2]" 1
77 1 16 ASN H 1 17 ASP H 2.700 . 3.600 2.561 1.869 3.276 . 0 0 "[ . 1 . 2]" 1
78 1 15 ALA HA 1 16 ASN H 3.400 . 5.000 3.212 2.461 3.592 . 0 0 "[ . 1 . 2]" 1
79 1 15 ALA MB 1 16 ASN H 3.400 . 5.000 3.026 1.837 3.731 . 0 0 "[ . 1 . 2]" 1
80 1 14 ASN QB 1 16 ASN H 3.400 . 5.000 4.088 2.966 4.519 . 0 0 "[ . 1 . 2]" 1
81 1 16 ASN HA 1 17 ASP H 3.400 . 5.000 3.146 2.777 3.589 . 0 0 "[ . 1 . 2]" 1
82 1 16 ASN QB 1 17 ASP H 3.400 . 5.000 3.341 1.876 3.906 . 0 0 "[ . 1 . 2]" 1
83 1 15 ALA HA 1 17 ASP H 3.400 . 5.000 4.690 4.278 5.036 0.036 10 0 "[ . 1 . 2]" 1
84 1 17 ASP HA 1 18 LEU HA 3.400 . 5.000 4.416 4.367 4.467 . 0 0 "[ . 1 . 2]" 1
85 1 17 ASP HA 1 48 TYR QB 2.700 . 3.600 1.962 1.781 2.353 0.019 16 0 "[ . 1 . 2]" 1
86 1 17 ASP HA 1 18 LEU H 2.300 . 2.800 2.332 2.231 2.465 . 0 0 "[ . 1 . 2]" 1
87 1 17 ASP HB3 1 18 LEU H 3.400 . 5.000 3.076 2.603 3.906 . 0 0 "[ . 1 . 2]" 1
88 1 17 ASP HB2 1 18 LEU H 3.400 . 5.000 4.094 3.754 4.478 . 0 0 "[ . 1 . 2]" 1
89 1 18 LEU H 1 47 GLY QA 3.400 . 5.000 3.413 3.064 3.773 . 0 0 "[ . 1 . 2]" 1
90 1 18 LEU H 1 48 TYR QB 3.400 . 5.000 3.839 3.656 4.137 . 0 0 "[ . 1 . 2]" 1
91 1 18 LEU H 1 49 ILE HA 3.400 . 5.000 3.306 2.943 3.708 . 0 0 "[ . 1 . 2]" 1
92 1 18 LEU H 1 49 ILE HB 3.400 . 5.000 5.212 5.144 5.315 0.315 5 0 "[ . 1 . 2]" 1
93 1 18 LEU HA 1 47 GLY QA 3.400 . 5.000 3.554 3.411 3.964 . 0 0 "[ . 1 . 2]" 1
94 1 18 LEU HA 1 19 GLN H 2.300 . 2.800 2.216 2.153 2.336 . 0 0 "[ . 1 . 2]" 1
95 1 18 LEU QB 1 19 GLN H 3.400 . 5.000 3.275 2.671 3.674 . 0 0 "[ . 1 . 2]" 1
96 1 18 LEU HG 1 19 GLN H 3.400 . 5.000 4.381 3.930 4.751 . 0 0 "[ . 1 . 2]" 1
97 1 18 LEU QD 1 19 GLN H 3.400 . 5.000 3.293 3.144 3.533 . 0 0 "[ . 1 . 2]" 1
98 1 12 PRO QG 1 19 GLN H 3.400 . 5.000 3.640 2.689 4.325 . 0 0 "[ . 1 . 2]" 1
99 1 12 PRO QD 1 19 GLN H 3.400 . 5.000 3.364 2.748 3.749 . 0 0 "[ . 1 . 2]" 1
100 1 19 GLN HA 1 20 LEU H 2.700 . 3.600 2.230 2.187 2.309 . 0 0 "[ . 1 . 2]" 1
101 1 11 MET HA 1 20 LEU H 3.400 . 5.000 3.811 3.205 4.301 . 0 0 "[ . 1 . 2]" 1
102 1 10 TYR HB3 1 20 LEU H 3.400 . 5.000 2.890 2.554 3.359 . 0 0 "[ . 1 . 2]" 1
103 1 10 TYR HB2 1 20 LEU H 3.400 . 5.000 3.967 3.044 4.769 . 0 0 "[ . 1 . 2]" 1
104 1 10 TYR QD 1 20 LEU H 3.400 . 5.000 4.387 3.896 4.777 . 0 0 "[ . 1 . 2]" 1
105 1 21 ARG H 1 26 TYR QE 3.400 . 5.000 3.625 3.293 3.874 . 0 0 "[ . 1 . 2]" 1
106 1 20 LEU HA 1 21 ARG H 2.700 . 3.600 2.352 2.232 2.488 . 0 0 "[ . 1 . 2]" 1
107 1 20 LEU MD1 1 21 ARG H 3.400 . 5.000 3.856 2.671 4.066 . 0 0 "[ . 1 . 2]" 1
108 1 20 LEU MD2 1 21 ARG H 3.400 . 5.000 3.532 3.355 4.211 . 0 0 "[ . 1 . 2]" 1
109 1 20 LEU HG 1 21 ARG H 3.400 . 5.000 4.965 2.917 5.115 0.115 1 0 "[ . 1 . 2]" 1
110 1 21 ARG H 1 24 ASP QB 3.400 . 5.000 4.051 3.894 4.179 . 0 0 "[ . 1 . 2]" 1
111 1 21 ARG HA 1 22 LYS HA 3.400 . 5.000 5.003 4.987 5.017 0.017 17 0 "[ . 1 . 2]" 1
112 1 22 LYS H 1 24 ASP H 3.400 . 5.000 4.988 4.847 5.035 0.035 17 0 "[ . 1 . 2]" 1
113 1 21 ARG HA 1 22 LYS H 2.300 . 2.800 2.946 2.908 2.977 0.177 17 0 "[ . 1 . 2]" 1
114 1 21 ARG QB 1 22 LYS H 3.400 . 5.000 3.723 3.668 3.946 . 0 0 "[ . 1 . 2]" 1
115 1 9 ASP HA 1 22 LYS H 3.400 . 5.000 3.225 2.291 3.821 . 0 0 "[ . 1 . 2]" 1
116 1 6 ALA MB 1 22 LYS H 2.300 . 2.800 2.217 2.052 2.338 . 0 0 "[ . 1 . 2]" 1
117 1 6 ALA MB 1 22 LYS HA 2.300 . 2.800 2.093 1.905 2.293 . 0 0 "[ . 1 . 2]" 1
118 1 6 ALA H 1 23 GLY H 2.700 . 3.600 3.654 3.565 3.731 0.131 17 0 "[ . 1 . 2]" 1
119 1 23 GLY H 1 24 ASP H 2.700 . 3.600 3.300 3.184 3.412 . 0 0 "[ . 1 . 2]" 1
120 1 22 LYS HA 1 23 GLY H 2.300 . 2.800 2.261 2.223 2.301 . 0 0 "[ . 1 . 2]" 1
121 1 22 LYS HB3 1 23 GLY H 3.400 . 5.000 3.983 3.864 4.064 . 0 0 "[ . 1 . 2]" 1
122 1 22 LYS HB2 1 23 GLY H 3.400 . 5.000 4.379 4.250 4.676 . 0 0 "[ . 1 . 2]" 1
123 1 22 LYS QG 1 23 GLY H 3.400 . 5.000 4.458 3.940 4.550 . 0 0 "[ . 1 . 2]" 1
124 1 6 ALA MB 1 23 GLY H 3.400 . 5.000 2.338 1.931 2.524 . 0 0 "[ . 1 . 2]" 1
125 1 7 LEU HA 1 23 GLY H 3.400 . 5.000 4.181 3.803 4.978 . 0 0 "[ . 1 . 2]" 1
126 1 23 GLY HA3 1 24 ASP H 3.400 . 5.000 3.581 3.574 3.589 . 0 0 "[ . 1 . 2]" 1
127 1 23 GLY HA2 1 24 ASP H 3.400 . 5.000 2.497 2.466 2.545 . 0 0 "[ . 1 . 2]" 1
128 1 22 LYS HA 1 24 ASP H 3.400 . 5.000 4.845 4.746 4.952 . 0 0 "[ . 1 . 2]" 1
129 1 6 ALA MB 1 24 ASP H 3.400 . 5.000 3.913 3.719 4.008 . 0 0 "[ . 1 . 2]" 1
130 1 24 ASP HA 1 25 GLU QG 3.400 . 5.000 3.604 3.274 3.943 . 0 0 "[ . 1 . 2]" 1
131 1 24 ASP H 1 25 GLU H 3.400 . 5.000 4.632 4.576 4.711 . 0 0 "[ . 1 . 2]" 1
132 1 24 ASP HA 1 25 GLU H 2.300 . 2.800 2.255 2.197 2.370 . 0 0 "[ . 1 . 2]" 1
133 1 24 ASP QB 1 25 GLU H 2.700 . 3.600 3.085 2.713 3.249 . 0 0 "[ . 1 . 2]" 1
134 1 5 VAL QG 1 25 GLU HA 2.700 . 3.600 2.306 1.845 2.700 . 0 0 "[ . 1 . 2]" 1
135 1 25 GLU HA 1 26 TYR H 2.300 . 2.800 2.442 2.342 2.538 . 0 0 "[ . 1 . 2]" 1
136 1 25 GLU QB 1 26 TYR H 3.400 . 5.000 2.469 2.204 2.671 . 0 0 "[ . 1 . 2]" 1
137 1 5 VAL HA 1 26 TYR H 3.400 . 5.000 2.704 2.192 3.273 . 0 0 "[ . 1 . 2]" 1
138 1 26 TYR QD 1 41 ASP HA 2.300 . 2.800 2.122 1.817 2.738 . 0 0 "[ . 1 . 2]" 1
139 1 25 GLU HA 1 26 TYR QD 2.700 . 3.900 3.159 2.197 3.994 0.094 6 0 "[ . 1 . 2]" 1
140 1 26 TYR QD 1 41 ASP QB 2.700 . 3.600 2.623 2.081 3.076 . 0 0 "[ . 1 . 2]" 1
141 1 4 VAL QG 1 26 TYR QD 3.400 . 5.000 2.581 2.016 3.344 . 0 0 "[ . 1 . 2]" 1
142 1 26 TYR QD 1 39 ALA MB 3.400 . 5.000 3.691 3.283 3.999 . 0 0 "[ . 1 . 2]" 1
143 1 26 TYR QD 1 49 ILE QG 2.700 . 3.600 1.836 1.669 2.187 0.131 20 0 "[ . 1 . 2]" 1
144 1 6 ALA MB 1 26 TYR QD 3.400 . 5.000 3.705 3.482 3.970 . 0 0 "[ . 1 . 2]" 1
145 1 20 LEU QD 1 26 TYR QD 3.400 . 5.000 3.087 2.707 3.517 . 0 0 "[ . 1 . 2]" 1
146 1 26 TYR QD 1 27 PHE H 3.400 . 5.000 4.335 3.999 4.767 . 0 0 "[ . 1 . 2]" 1
147 1 26 TYR HA 1 27 PHE H 2.700 . 3.600 2.220 2.176 2.332 . 0 0 "[ . 1 . 2]" 1
148 1 26 TYR HB3 1 27 PHE H 3.400 . 5.000 3.286 2.793 3.755 . 0 0 "[ . 1 . 2]" 1
149 1 26 TYR HB2 1 27 PHE H 3.400 . 5.000 4.049 3.602 4.330 . 0 0 "[ . 1 . 2]" 1
150 1 27 PHE H 1 39 ALA MB 3.400 . 5.000 3.148 2.752 3.785 . 0 0 "[ . 1 . 2]" 1
151 1 27 PHE H 1 41 ASP HA 3.400 . 5.000 3.960 3.778 4.367 . 0 0 "[ . 1 . 2]" 1
152 1 27 PHE H 1 28 ILE MD 3.400 . 5.000 4.034 3.986 4.081 . 0 0 "[ . 1 . 2]" 1
153 1 3 LYS HA 1 27 PHE HA 2.300 . 2.800 2.234 1.848 2.735 . 0 0 "[ . 1 . 2]" 1
154 1 27 PHE HA 1 28 ILE MD 3.600 . 5.400 3.171 2.899 3.586 . 0 0 "[ . 1 . 2]" 1
155 1 27 PHE HA 1 28 ILE QG 3.400 . 5.500 3.645 3.560 3.762 . 0 0 "[ . 1 . 2]" 1
156 1 2 LYS H 1 28 ILE H 3.400 . 5.000 4.314 2.911 5.052 0.052 19 0 "[ . 1 . 2]" 1
157 1 27 PHE HA 1 28 ILE H 2.300 . 2.800 2.199 2.167 2.230 . 0 0 "[ . 1 . 2]" 1
158 1 27 PHE HB3 1 28 ILE H 3.400 . 5.000 3.712 3.220 4.207 . 0 0 "[ . 1 . 2]" 1
159 1 27 PHE HB2 1 28 ILE H 3.400 . 5.000 4.300 3.986 4.485 . 0 0 "[ . 1 . 2]" 1
160 1 27 PHE QD 1 28 ILE H 3.400 . 5.000 3.367 1.849 4.615 . 0 0 "[ . 1 . 2]" 1
161 1 3 LYS HA 1 28 ILE H 3.400 . 5.000 3.420 2.164 4.279 . 0 0 "[ . 1 . 2]" 1
162 1 29 LEU H 1 30 GLU H 2.700 . 3.600 2.532 2.336 2.709 . 0 0 "[ . 1 . 2]" 1
163 1 28 ILE HA 1 29 LEU H 2.300 . 2.800 2.179 2.087 2.245 . 0 0 "[ . 1 . 2]" 1
164 1 28 ILE QG 1 29 LEU H 3.400 . 5.000 3.144 2.675 3.348 . 0 0 "[ . 1 . 2]" 1
165 1 29 LEU H 1 39 ALA HA 2.700 . 3.600 1.857 1.794 2.078 0.006 3 0 "[ . 1 . 2]" 1
166 1 29 LEU HA 1 30 GLU H 3.400 . 5.000 3.363 3.157 3.443 . 0 0 "[ . 1 . 2]" 1
167 1 29 LEU QB 1 30 GLU H 3.400 . 5.000 3.251 2.920 3.993 . 0 0 "[ . 1 . 2]" 1
168 1 29 LEU QD 1 30 GLU H 3.400 . 5.000 3.685 3.536 3.844 . 0 0 "[ . 1 . 2]" 1
169 1 30 GLU H 1 39 ALA HA 3.400 . 5.000 3.944 3.609 4.470 . 0 0 "[ . 1 . 2]" 1
170 1 30 GLU H 1 37 TRP QB 3.400 . 5.000 4.051 3.751 4.450 . 0 0 "[ . 1 . 2]" 1
171 1 28 ILE QG 1 30 GLU H 2.700 . 3.600 1.992 1.806 2.168 . 0 0 "[ . 1 . 2]" 1
172 1 28 ILE HA 1 30 GLU H 3.400 . 5.000 3.127 2.967 3.488 . 0 0 "[ . 1 . 2]" 1
173 1 30 GLU HA 1 31 GLU H 2.700 . 3.600 2.940 2.330 3.594 . 0 0 "[ . 1 . 2]" 1
174 1 30 GLU QB 1 31 GLU H 2.700 . 3.600 2.419 1.825 3.132 . 0 0 "[ . 1 . 2]" 1
175 1 30 GLU QG 1 31 GLU H 3.400 . 5.000 2.891 1.908 4.202 . 0 0 "[ . 1 . 2]" 1
176 1 30 GLU QB 1 31 GLU HA 3.400 . 5.000 4.083 3.918 4.290 . 0 0 "[ . 1 . 2]" 1
177 1 31 GLU HA 1 37 TRP QB 2.300 . 2.800 2.058 1.844 2.362 . 0 0 "[ . 1 . 2]" 1
178 1 31 GLU HA 1 32 SER H 2.700 . 3.600 2.651 2.199 2.902 . 0 0 "[ . 1 . 2]" 1
179 1 31 GLU HB3 1 32 SER H 3.400 . 5.000 3.274 1.875 4.300 . 0 0 "[ . 1 . 2]" 1
180 1 31 GLU HB2 1 32 SER H 3.400 . 5.000 2.675 1.822 4.213 . 0 0 "[ . 1 . 2]" 1
181 1 32 SER H 1 37 TRP HA 3.400 . 5.000 3.949 2.058 5.024 0.024 19 0 "[ . 1 . 2]" 1
182 1 33 ASN H 1 34 LEU H 3.400 . 5.000 2.787 2.284 3.492 . 0 0 "[ . 1 . 2]" 1
183 1 32 SER HA 1 33 ASN H 3.400 . 5.000 2.660 2.256 3.107 . 0 0 "[ . 1 . 2]" 1
184 1 32 SER QB 1 33 ASN H 3.400 . 5.000 2.373 1.791 3.450 0.009 7 0 "[ . 1 . 2]" 1
185 1 33 ASN HA 1 34 LEU H 3.400 . 5.000 3.471 2.713 3.584 . 0 0 "[ . 1 . 2]" 1
186 1 33 ASN QB 1 34 LEU H 3.400 . 5.000 2.863 1.993 4.018 . 0 0 "[ . 1 . 2]" 1
187 1 32 SER HB3 1 34 LEU H 3.400 . 5.000 3.587 2.431 5.027 0.027 7 0 "[ . 1 . 2]" 1
188 1 32 SER HB2 1 34 LEU H 3.400 . 5.000 3.828 2.342 5.041 0.041 9 0 "[ . 1 . 2]" 1
189 1 36 TRP HA 1 37 TRP H 2.300 . 2.800 2.328 2.229 2.510 . 0 0 "[ . 1 . 2]" 1
190 1 36 TRP QB 1 37 TRP H 2.700 . 3.600 2.921 2.457 3.242 . 0 0 "[ . 1 . 2]" 1
191 1 37 TRP H 1 49 ILE HB 3.400 . 5.000 3.634 3.270 4.547 . 0 0 "[ . 1 . 2]" 1
192 1 37 TRP H 1 49 ILE QG 3.400 . 5.000 3.636 2.934 3.969 . 0 0 "[ . 1 . 2]" 1
193 1 37 TRP H 1 49 ILE MD 3.400 . 5.000 3.946 3.776 4.104 . 0 0 "[ . 1 . 2]" 1
194 1 37 TRP HD1 1 38 ARG H 3.400 . 5.000 4.674 4.165 5.146 0.146 7 0 "[ . 1 . 2]" 1
195 1 30 GLU H 1 38 ARG H 3.400 . 5.000 3.617 3.367 3.906 . 0 0 "[ . 1 . 2]" 1
196 1 37 TRP HA 1 38 ARG H 2.300 . 2.800 2.826 2.742 2.881 0.081 18 0 "[ . 1 . 2]" 1
197 1 37 TRP QB 1 38 ARG H 2.700 . 3.600 1.861 1.772 1.995 0.028 18 0 "[ . 1 . 2]" 1
198 1 38 ARG H 1 39 ALA MB 3.400 . 5.000 4.130 4.034 4.237 . 0 0 "[ . 1 . 2]" 1
199 1 28 ILE QG 1 38 ARG H 3.400 . 5.000 2.813 2.276 3.248 . 0 0 "[ . 1 . 2]" 1
200 1 37 TRP H 1 38 ARG H 3.400 . 5.000 4.303 4.216 4.382 . 0 0 "[ . 1 . 2]" 1
201 1 39 ALA H 1 47 GLY H 3.400 . 5.000 3.536 3.071 3.742 . 0 0 "[ . 1 . 2]" 1
202 1 38 ARG HA 1 39 ALA H 2.300 . 2.800 2.335 2.198 2.398 . 0 0 "[ . 1 . 2]" 1
203 1 39 ALA H 1 48 TYR HA 3.400 . 5.000 3.367 2.247 3.860 . 0 0 "[ . 1 . 2]" 1
204 1 37 TRP QB 1 39 ALA H 3.400 . 5.000 3.912 3.594 4.518 . 0 0 "[ . 1 . 2]" 1
205 1 38 ARG QB 1 39 ALA H 3.400 . 5.000 3.927 3.585 4.068 . 0 0 "[ . 1 . 2]" 1
206 1 28 ILE MD 1 39 ALA H 3.400 . 5.000 4.007 3.805 4.142 . 0 0 "[ . 1 . 2]" 1
207 1 28 ILE HA 1 39 ALA HA 2.300 . 2.800 2.615 2.490 2.762 . 0 0 "[ . 1 . 2]" 1
208 1 29 LEU QB 1 39 ALA HA 2.700 . 3.600 2.920 2.826 3.061 . 0 0 "[ . 1 . 2]" 1
209 1 29 LEU QD 1 39 ALA HA 2.700 . 3.600 1.780 1.696 1.846 0.104 13 0 "[ . 1 . 2]" 1
210 1 27 PHE H 1 40 ARG H 3.400 . 5.000 3.215 2.805 4.103 . 0 0 "[ . 1 . 2]" 1
211 1 39 ALA HA 1 40 ARG H 2.300 . 2.800 2.456 2.357 2.632 . 0 0 "[ . 1 . 2]" 1
212 1 39 ALA MB 1 40 ARG H 2.700 . 3.600 2.362 1.981 2.729 . 0 0 "[ . 1 . 2]" 1
213 1 27 PHE HB3 1 40 ARG H 3.400 . 5.000 4.000 3.340 5.016 0.016 4 0 "[ . 1 . 2]" 1
214 1 27 PHE HB2 1 40 ARG H 3.400 . 5.000 4.171 3.190 5.015 0.015 12 0 "[ . 1 . 2]" 1
215 1 28 ILE HA 1 40 ARG H 3.400 . 5.000 4.233 3.953 4.380 . 0 0 "[ . 1 . 2]" 1
216 1 29 LEU QD 1 40 ARG H 3.400 . 5.000 2.134 1.830 2.762 . 0 0 "[ . 1 . 2]" 1
217 1 40 ARG HA 1 46 GLU QG 3.400 . 5.000 3.522 3.254 3.794 . 0 0 "[ . 1 . 2]" 1
218 1 39 ALA MB 1 40 ARG HA 3.400 . 5.000 4.009 3.919 4.072 . 0 0 "[ . 1 . 2]" 1
219 1 18 LEU QD 1 40 ARG HA 2.700 . 3.600 2.086 2.001 2.317 . 0 0 "[ . 1 . 2]" 1
220 1 26 TYR QD 1 41 ASP H 3.400 . 5.000 3.849 2.948 4.559 . 0 0 "[ . 1 . 2]" 1
221 1 41 ASP H 1 45 GLN H 3.400 . 5.000 3.618 3.390 3.768 . 0 0 "[ . 1 . 2]" 1
222 1 40 ARG HA 1 41 ASP H 2.300 . 2.800 2.230 2.207 2.252 . 0 0 "[ . 1 . 2]" 1
223 1 40 ARG QB 1 41 ASP H 3.400 . 5.000 3.971 3.667 4.021 . 0 0 "[ . 1 . 2]" 1
224 1 41 ASP H 1 45 GLN QB 3.400 . 5.000 3.976 3.524 4.233 . 0 0 "[ . 1 . 2]" 1
225 1 41 ASP H 1 46 GLU HA 3.400 . 5.000 3.790 3.686 3.918 . 0 0 "[ . 1 . 2]" 1
226 1 18 LEU QD 1 41 ASP H 2.700 . 3.600 1.870 1.786 2.159 0.014 6 0 "[ . 1 . 2]" 1
227 1 26 TYR HA 1 41 ASP HA 2.700 . 3.600 2.486 2.103 2.758 . 0 0 "[ . 1 . 2]" 1
228 1 26 TYR QD 1 42 LYS H 3.400 . 5.000 3.253 2.031 4.446 . 0 0 "[ . 1 . 2]" 1
229 1 26 TYR QE 1 42 LYS H 3.400 . 5.000 3.270 2.394 4.415 . 0 0 "[ . 1 . 2]" 1
230 1 42 LYS H 1 43 ASN H 2.700 . 3.600 2.611 2.501 2.697 . 0 0 "[ . 1 . 2]" 1
231 1 41 ASP HA 1 42 LYS H 2.300 . 2.800 2.547 2.434 2.646 . 0 0 "[ . 1 . 2]" 1
232 1 41 ASP HB3 1 42 LYS H 2.700 . 3.600 3.655 3.608 3.711 0.111 16 0 "[ . 1 . 2]" 1
233 1 41 ASP HB2 1 42 LYS H 2.700 . 3.600 2.227 2.089 2.455 . 0 0 "[ . 1 . 2]" 1
234 1 43 ASN H 1 44 GLY H 2.700 . 3.600 2.619 2.560 2.720 . 0 0 "[ . 1 . 2]" 1
235 1 42 LYS HA 1 43 ASN H 3.400 . 5.000 3.358 3.337 3.403 . 0 0 "[ . 1 . 2]" 1
236 1 41 ASP QB 1 43 ASN H 2.700 . 3.600 2.720 2.345 2.968 . 0 0 "[ . 1 . 2]" 1
237 1 43 ASN H 1 45 GLN QB 3.400 . 5.000 4.478 4.318 4.551 . 0 0 "[ . 1 . 2]" 1
238 1 43 ASN H 1 44 GLY QA 3.400 . 5.000 4.492 4.467 4.514 . 0 0 "[ . 1 . 2]" 1
239 1 43 ASN HA 1 44 GLY H 3.400 . 5.000 3.231 3.144 3.285 . 0 0 "[ . 1 . 2]" 1
240 1 42 LYS HA 1 44 GLY H 3.400 . 5.000 3.201 3.151 3.325 . 0 0 "[ . 1 . 2]" 1
241 1 43 ASN QB 1 44 GLY H 3.400 . 5.000 3.490 3.398 3.607 . 0 0 "[ . 1 . 2]" 1
242 1 44 GLY H 1 45 GLN QB 3.400 . 5.000 4.348 4.259 4.497 . 0 0 "[ . 1 . 2]" 1
243 1 44 GLY H 1 45 GLN H 2.700 . 3.600 2.650 2.501 2.833 . 0 0 "[ . 1 . 2]" 1
244 1 43 ASN H 1 45 GLN H 3.400 . 5.000 3.779 3.732 3.815 . 0 0 "[ . 1 . 2]" 1
245 1 45 GLN H 1 46 GLU H 3.400 . 5.000 4.184 4.113 4.269 . 0 0 "[ . 1 . 2]" 1
246 1 44 GLY HA3 1 45 GLN H 3.400 . 5.000 2.818 2.741 2.890 . 0 0 "[ . 1 . 2]" 1
247 1 44 GLY HA2 1 45 GLN H 3.400 . 5.000 3.571 3.558 3.580 . 0 0 "[ . 1 . 2]" 1
248 1 43 ASN HA 1 45 GLN H 3.400 . 5.000 5.012 4.979 5.035 0.035 13 0 "[ . 1 . 2]" 1
249 1 43 ASN HB3 1 45 GLN H 3.400 . 5.000 3.892 3.586 4.926 . 0 0 "[ . 1 . 2]" 1
250 1 43 ASN HB2 1 45 GLN H 3.400 . 5.000 4.546 3.534 5.006 0.006 11 0 "[ . 1 . 2]" 1
251 1 40 ARG QB 1 45 GLN H 3.400 . 5.000 4.243 3.189 4.560 . 0 0 "[ . 1 . 2]" 1
252 1 45 GLN H 1 46 GLU QG 3.400 . 5.000 4.531 4.430 4.564 . 0 0 "[ . 1 . 2]" 1
253 1 18 LEU QD 1 45 GLN H 3.400 . 5.000 3.854 3.803 3.886 . 0 0 "[ . 1 . 2]" 1
254 1 45 GLN HA 1 46 GLU H 2.300 . 2.800 2.188 2.173 2.214 . 0 0 "[ . 1 . 2]" 1
255 1 45 GLN HG3 1 46 GLU H 3.400 . 5.000 3.700 2.794 4.745 . 0 0 "[ . 1 . 2]" 1
256 1 45 GLN HG2 1 46 GLU H 3.400 . 5.000 3.506 2.613 4.530 . 0 0 "[ . 1 . 2]" 1
257 1 45 GLN QB 1 46 GLU H 3.400 . 5.000 3.715 3.548 3.893 . 0 0 "[ . 1 . 2]" 1
258 1 18 LEU QD 1 46 GLU H 3.400 . 5.000 3.409 3.221 3.576 . 0 0 "[ . 1 . 2]" 1
259 1 45 GLN HA 1 46 GLU HA 3.400 . 5.000 4.450 4.432 4.480 . 0 0 "[ . 1 . 2]" 1
260 1 46 GLU HA 1 47 GLY QA 3.400 . 5.000 3.958 3.944 3.963 . 0 0 "[ . 1 . 2]" 1
261 1 40 ARG QG 1 46 GLU HA 3.400 . 5.000 3.011 1.845 3.410 . 0 0 "[ . 1 . 2]" 1
262 1 18 LEU QD 1 46 GLU HA 2.700 . 3.600 2.227 1.950 2.574 . 0 0 "[ . 1 . 2]" 1
263 1 40 ARG HA 1 46 GLU HA 2.300 . 2.800 1.901 1.847 2.050 . 0 0 "[ . 1 . 2]" 1
264 1 46 GLU HA 1 47 GLY H 2.300 . 2.800 2.222 2.155 2.272 . 0 0 "[ . 1 . 2]" 1
265 1 46 GLU QB 1 47 GLY H 2.700 . 3.600 3.185 3.055 3.273 . 0 0 "[ . 1 . 2]" 1
266 1 40 ARG HA 1 47 GLY H 3.400 . 5.000 3.034 2.592 3.354 . 0 0 "[ . 1 . 2]" 1
267 1 18 LEU QD 1 47 GLY H 3.400 . 5.000 1.712 1.684 1.802 0.116 12 0 "[ . 1 . 2]" 1
268 1 18 LEU QB 1 47 GLY QA 3.400 . 5.000 3.584 3.384 3.772 . 0 0 "[ . 1 . 2]" 1
269 1 18 LEU HG 1 47 GLY QA 3.400 . 5.000 3.662 1.762 4.051 0.038 16 0 "[ . 1 . 2]" 1
270 1 18 LEU QD 1 47 GLY QA 2.300 . 2.800 1.672 1.640 1.766 0.160 11 0 "[ . 1 . 2]" 1
271 1 47 GLY H 1 49 ILE MD 3.400 . 5.000 2.978 2.689 3.688 . 0 0 "[ . 1 . 2]" 1
272 1 17 ASP H 1 48 TYR H 3.400 . 5.000 3.881 3.355 4.432 . 0 0 "[ . 1 . 2]" 1
273 1 18 LEU H 1 48 TYR H 3.400 . 5.000 2.910 2.714 3.013 . 0 0 "[ . 1 . 2]" 1
274 1 47 GLY QA 1 48 TYR H 2.300 . 2.800 2.268 2.248 2.302 . 0 0 "[ . 1 . 2]" 1
275 1 17 ASP HA 1 48 TYR H 2.700 . 3.600 1.895 1.798 2.221 0.002 18 0 "[ . 1 . 2]" 1
276 1 18 LEU QB 1 48 TYR H 3.400 . 5.000 4.253 4.173 4.482 . 0 0 "[ . 1 . 2]" 1
277 1 18 LEU QD 1 48 TYR H 3.400 . 5.000 3.047 2.924 3.194 . 0 0 "[ . 1 . 2]" 1
278 1 38 ARG HA 1 48 TYR HA 2.300 . 2.800 2.730 2.148 2.846 0.046 20 0 "[ . 1 . 2]" 1
279 1 37 TRP H 1 49 ILE H 3.400 . 5.000 2.418 2.097 2.901 . 0 0 "[ . 1 . 2]" 1
280 1 48 TYR HA 1 49 ILE H 2.300 . 2.800 2.228 2.164 2.417 . 0 0 "[ . 1 . 2]" 1
281 1 36 TRP HA 1 49 ILE H 3.400 . 5.000 3.965 3.431 4.629 . 0 0 "[ . 1 . 2]" 1
282 1 38 ARG HA 1 49 ILE H 3.400 . 5.000 3.869 3.602 4.185 . 0 0 "[ . 1 . 2]" 1
283 1 48 TYR HB3 1 49 ILE H 3.400 . 5.000 3.500 2.666 4.488 . 0 0 "[ . 1 . 2]" 1
284 1 48 TYR HB2 1 49 ILE H 3.400 . 5.000 4.211 3.650 4.596 . 0 0 "[ . 1 . 2]" 1
285 1 20 LEU QD 1 49 ILE HA 3.400 . 5.000 2.981 2.584 3.282 . 0 0 "[ . 1 . 2]" 1
286 1 49 ILE HA 1 50 PRO HD3 2.300 . 2.800 2.004 1.916 2.180 . 0 0 "[ . 1 . 2]" 1
287 1 49 ILE HA 1 50 PRO HD2 2.300 . 2.800 2.235 2.091 2.506 . 0 0 "[ . 1 . 2]" 1
288 1 48 TYR QD 1 49 ILE H 3.400 . 5.000 3.793 1.998 4.583 . 0 0 "[ . 1 . 2]" 1
289 1 51 SER H 1 58 GLU HA 3.400 . 5.000 5.060 4.955 5.171 0.171 11 0 "[ . 1 . 2]" 1
290 1 35 PRO QB 1 51 SER H 2.700 . 3.600 2.819 2.043 3.157 . 0 0 "[ . 1 . 2]" 1
291 1 36 TRP HA 1 51 SER H 3.400 . 5.000 3.255 2.620 3.916 . 0 0 "[ . 1 . 2]" 1
292 1 51 SER H 1 52 ASN H 3.400 . 5.000 2.265 2.009 2.609 . 0 0 "[ . 1 . 2]" 1
293 1 52 ASN H 1 53 TYR H 3.400 . 5.000 2.702 2.549 2.919 . 0 0 "[ . 1 . 2]" 1
294 1 51 SER HA 1 52 ASN H 3.400 . 5.000 3.481 3.398 3.544 . 0 0 "[ . 1 . 2]" 1
295 1 51 SER HB3 1 52 ASN H 3.400 . 5.000 3.804 3.435 4.089 . 0 0 "[ . 1 . 2]" 1
296 1 51 SER HB2 1 52 ASN H 3.400 . 5.000 3.136 2.748 4.429 . 0 0 "[ . 1 . 2]" 1
297 1 52 ASN HA 1 53 TYR H 3.400 . 5.000 3.433 3.316 3.520 . 0 0 "[ . 1 . 2]" 1
298 1 50 PRO QB 1 53 TYR H 3.400 . 5.000 3.083 2.595 3.493 . 0 0 "[ . 1 . 2]" 1
299 1 51 SER HA 1 53 TYR H 3.400 . 5.000 3.531 3.162 3.812 . 0 0 "[ . 1 . 2]" 1
300 1 51 SER HB3 1 53 TYR H 3.400 . 5.000 5.019 4.934 5.108 0.108 20 0 "[ . 1 . 2]" 1
301 1 51 SER HB2 1 53 TYR H 3.400 . 5.000 4.999 4.793 5.153 0.153 2 0 "[ . 1 . 2]" 1
302 1 53 TYR H 1 54 VAL MG1 3.400 . 5.000 3.000 2.448 3.775 . 0 0 "[ . 1 . 2]" 1
303 1 53 TYR H 1 54 VAL MG2 3.400 . 5.000 3.207 2.796 4.044 . 0 0 "[ . 1 . 2]" 1
304 1 53 TYR H 1 54 VAL H 2.700 . 3.600 2.727 2.067 3.669 0.069 4 0 "[ . 1 . 2]" 1
305 1 53 TYR HA 1 54 VAL H 3.400 . 5.000 3.112 2.682 3.554 . 0 0 "[ . 1 . 2]" 1
306 1 53 TYR QB 1 54 VAL H 3.400 . 5.000 3.121 1.807 3.912 . 0 0 "[ . 1 . 2]" 1
307 1 7 LEU HG 1 54 VAL H 3.400 . 5.000 4.168 3.578 4.954 . 0 0 "[ . 1 . 2]" 1
308 1 54 VAL H 1 55 THR H 3.400 . 5.000 4.296 4.096 4.661 . 0 0 "[ . 1 . 2]" 1
309 1 6 ALA HA 1 54 VAL HA 2.300 . 2.800 2.695 2.559 2.839 0.039 18 0 "[ . 1 . 2]" 1
310 1 7 LEU QB 1 54 VAL HA 2.700 . 3.600 1.795 1.712 1.844 0.088 2 0 "[ . 1 . 2]" 1
311 1 7 LEU HG 1 54 VAL HA 2.700 . 3.600 3.695 3.633 3.866 0.266 2 0 "[ . 1 . 2]" 1
312 1 5 VAL QG 1 54 VAL HA 3.400 . 5.000 3.515 3.129 3.836 . 0 0 "[ . 1 . 2]" 1
313 1 54 VAL HA 1 55 THR H 2.300 . 2.800 2.912 2.827 2.980 0.180 14 0 "[ . 1 . 2]" 1
314 1 54 VAL QG 1 55 THR H 3.400 . 5.000 1.918 1.780 2.224 0.020 10 0 "[ . 1 . 2]" 1
315 1 4 VAL QG 1 55 THR H 3.400 . 5.000 2.413 1.997 3.422 . 0 0 "[ . 1 . 2]" 1
316 1 5 VAL HA 1 55 THR H 3.400 . 5.000 4.270 4.021 4.417 . 0 0 "[ . 1 . 2]" 1
317 1 54 VAL HB 1 55 THR H 2.700 . 3.600 1.979 1.826 2.376 . 0 0 "[ . 1 . 2]" 1
318 1 4 VAL HB 1 55 THR H 3.400 . 5.000 4.735 3.191 5.104 0.104 14 0 "[ . 1 . 2]" 1
319 1 5 VAL HB 1 55 THR H 3.400 . 5.000 4.457 3.546 5.032 0.032 2 0 "[ . 1 . 2]" 1
320 1 54 VAL QG 1 55 THR HA 3.400 . 5.000 3.028 2.899 3.171 . 0 0 "[ . 1 . 2]" 1
321 1 54 VAL QG 1 55 THR HB 3.400 . 5.500 4.084 4.036 4.133 . 0 0 "[ . 1 . 2]" 1
322 1 55 THR HA 1 56 GLU H 2.700 . 3.600 3.013 2.673 3.241 . 0 0 "[ . 1 . 2]" 1
323 1 55 THR HB 1 56 GLU H 3.400 . 5.000 3.458 2.148 3.728 . 0 0 "[ . 1 . 2]" 1
324 1 55 THR HG1 1 56 GLU H 2.700 . 3.600 1.736 1.623 1.840 0.177 9 0 "[ . 1 . 2]" 1
325 1 5 VAL QG 1 56 GLU H 3.400 . 5.000 3.379 2.916 3.831 . 0 0 "[ . 1 . 2]" 1
326 1 56 GLU HA 1 57 ALA H 2.700 . 3.600 3.276 3.176 3.340 . 0 0 "[ . 1 . 2]" 1
327 1 56 GLU QB 1 57 ALA H 3.400 . 5.000 1.798 1.715 1.863 0.085 20 0 "[ . 1 . 2]" 1
328 1 56 GLU QG 1 57 ALA H 3.400 . 5.000 3.810 3.730 3.880 . 0 0 "[ . 1 . 2]" 1
329 1 4 VAL HA 1 57 ALA H 2.700 . 3.600 1.949 1.804 2.208 . 0 0 "[ . 1 . 2]" 1
330 1 4 VAL QG 1 57 ALA H 3.400 . 5.000 3.408 3.025 3.606 . 0 0 "[ . 1 . 2]" 1
331 1 3 LYS HB3 1 57 ALA H 3.400 . 5.000 4.883 3.975 5.168 0.168 10 0 "[ . 1 . 2]" 1
332 1 3 LYS HB2 1 57 ALA H 3.400 . 5.000 4.793 4.365 5.043 0.043 10 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 144
_Distance_constraint_stats_list.Viol_count 166
_Distance_constraint_stats_list.Viol_total 257.062
_Distance_constraint_stats_list.Viol_max 0.219
_Distance_constraint_stats_list.Viol_rms 0.0233
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0774
_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 2 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 VAL 0.140 0.065 9 0 "[ . 1 . 2]"
1 5 VAL 0.539 0.056 10 0 "[ . 1 . 2]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 1.540 0.112 2 0 "[ . 1 . 2]"
1 8 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 MET 2.432 0.165 2 0 "[ . 1 . 2]"
1 13 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.447 0.075 17 0 "[ . 1 . 2]"
1 21 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 2.999 0.219 9 0 "[ . 1 . 2]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LEU 0.306 0.102 9 0 "[ . 1 . 2]"
1 36 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ILE 2.637 0.194 20 0 "[ . 1 . 2]"
1 51 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 VAL 0.006 0.006 18 0 "[ . 1 . 2]"
1 55 THR 1.215 0.160 16 0 "[ . 1 . 2]"
1 56 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ALA 0.593 0.073 5 0 "[ . 1 . 2]"
1 58 GLU 0.000 0.000 . 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 LYS H 1 2 LYS HA 2.700 . 3.600 2.956 2.839 2.993 . 0 0 "[ . 1 . 2]" 2
2 1 2 LYS H 1 2 LYS QB 2.700 . 3.600 2.619 2.075 3.304 . 0 0 "[ . 1 . 2]" 2
3 1 2 LYS H 1 2 LYS QG 3.400 . 5.000 3.000 2.061 4.177 . 0 0 "[ . 1 . 2]" 2
4 1 2 LYS H 1 2 LYS QD 3.400 . 5.000 3.625 1.882 4.460 . 0 0 "[ . 1 . 2]" 2
5 1 3 LYS H 1 3 LYS QB 2.700 . 3.600 2.681 2.210 3.237 . 0 0 "[ . 1 . 2]" 2
6 1 3 LYS H 1 3 LYS QG 3.400 . 5.000 3.252 2.316 3.863 . 0 0 "[ . 1 . 2]" 2
7 1 3 LYS H 1 3 LYS QD 3.400 . 5.000 4.318 4.109 4.526 . 0 0 "[ . 1 . 2]" 2
8 1 3 LYS HA 1 3 LYS QB 2.300 . 2.800 2.428 2.187 2.542 . 0 0 "[ . 1 . 2]" 2
9 1 3 LYS HA 1 3 LYS QG 2.700 . 3.600 2.462 2.023 3.304 . 0 0 "[ . 1 . 2]" 2
10 1 4 VAL H 1 4 VAL QG 2.700 . 3.600 2.095 1.735 2.355 0.065 9 0 "[ . 1 . 2]" 2
11 1 5 VAL H 1 5 VAL HB 2.700 . 3.600 2.578 2.158 2.972 . 0 0 "[ . 1 . 2]" 2
12 1 5 VAL H 1 5 VAL QG 2.700 . 3.600 2.301 1.767 2.950 0.033 8 0 "[ . 1 . 2]" 2
13 1 5 VAL HA 1 5 VAL HB 2.300 . 2.800 2.590 2.357 2.856 0.056 10 0 "[ . 1 . 2]" 2
14 1 5 VAL HA 1 5 VAL QG 2.700 . 3.600 2.134 1.814 2.401 . 0 0 "[ . 1 . 2]" 2
15 1 6 ALA H 1 6 ALA MB 2.700 . 3.600 2.133 2.048 2.243 . 0 0 "[ . 1 . 2]" 2
16 1 6 ALA HA 1 6 ALA MB 2.300 . 2.800 2.129 2.109 2.153 . 0 0 "[ . 1 . 2]" 2
17 1 7 LEU H 1 7 LEU QB 3.400 . 5.000 2.723 2.682 2.777 . 0 0 "[ . 1 . 2]" 2
18 1 7 LEU H 1 7 LEU HG 3.400 . 5.000 5.048 4.993 5.112 0.112 2 0 "[ . 1 . 2]" 2
19 1 7 LEU H 1 7 LEU QD 3.400 . 5.000 3.583 3.525 3.623 . 0 0 "[ . 1 . 2]" 2
20 1 7 LEU HA 1 7 LEU HG 2.700 . 3.600 3.516 3.499 3.599 . 0 0 "[ . 1 . 2]" 2
21 1 7 LEU HA 1 7 LEU QD 2.300 . 2.800 1.776 1.751 1.875 0.049 13 0 "[ . 1 . 2]" 2
22 1 8 TYR H 1 8 TYR QB 2.700 . 3.600 2.660 2.432 2.810 . 0 0 "[ . 1 . 2]" 2
23 1 8 TYR HA 1 8 TYR QB 2.300 . 2.800 2.325 2.289 2.440 . 0 0 "[ . 1 . 2]" 2
24 1 9 ASP H 1 9 ASP HA 2.700 . 3.600 2.627 2.345 2.827 . 0 0 "[ . 1 . 2]" 2
25 1 9 ASP H 1 9 ASP QB 2.700 . 3.600 2.482 2.082 3.080 . 0 0 "[ . 1 . 2]" 2
26 1 10 TYR H 1 10 TYR QB 3.400 . 5.000 2.708 2.535 2.853 . 0 0 "[ . 1 . 2]" 2
27 1 10 TYR HA 1 10 TYR QB 2.300 . 2.800 2.470 2.339 2.546 . 0 0 "[ . 1 . 2]" 2
28 1 11 MET H 1 11 MET HA 2.300 . 2.800 2.922 2.905 2.965 0.165 2 0 "[ . 1 . 2]" 2
29 1 11 MET H 1 11 MET QB 2.700 . 3.600 2.618 2.100 3.334 . 0 0 "[ . 1 . 2]" 2
30 1 11 MET H 1 11 MET QG 3.400 . 5.000 2.694 1.892 4.045 . 0 0 "[ . 1 . 2]" 2
31 1 11 MET HA 1 11 MET QG 3.400 . 5.000 2.706 1.949 3.381 . 0 0 "[ . 1 . 2]" 2
32 1 13 MET H 1 13 MET QB 3.400 . 5.000 2.648 2.075 3.393 . 0 0 "[ . 1 . 2]" 2
33 1 13 MET H 1 13 MET QG 3.400 . 5.000 3.330 1.975 4.280 . 0 0 "[ . 1 . 2]" 2
34 1 14 ASN H 1 14 ASN QB 3.400 . 5.000 2.679 2.271 3.062 . 0 0 "[ . 1 . 2]" 2
35 1 14 ASN HA 1 14 ASN QB 2.300 . 2.800 2.478 2.188 2.547 . 0 0 "[ . 1 . 2]" 2
36 1 15 ALA H 1 15 ALA MB 3.400 . 5.000 2.453 2.075 2.904 . 0 0 "[ . 1 . 2]" 2
37 1 15 ALA HA 1 15 ALA MB 2.300 . 2.800 2.132 2.107 2.151 . 0 0 "[ . 1 . 2]" 2
38 1 16 ASN H 1 16 ASN HA 2.700 . 3.600 2.642 2.344 2.985 . 0 0 "[ . 1 . 2]" 2
39 1 16 ASN H 1 16 ASN QB 3.400 . 5.000 2.900 2.221 3.483 . 0 0 "[ . 1 . 2]" 2
40 1 17 ASP H 1 17 ASP QB 2.700 . 3.600 2.340 2.083 2.780 . 0 0 "[ . 1 . 2]" 2
41 1 17 ASP HA 1 17 ASP QB 2.300 . 2.800 2.434 2.280 2.544 . 0 0 "[ . 1 . 2]" 2
42 1 18 LEU H 1 18 LEU QB 3.400 . 5.000 2.160 2.086 2.529 . 0 0 "[ . 1 . 2]" 2
43 1 18 LEU H 1 18 LEU HG 3.400 . 5.000 4.165 2.104 4.546 . 0 0 "[ . 1 . 2]" 2
44 1 18 LEU H 1 18 LEU QD 2.700 . 3.600 2.730 2.629 2.958 . 0 0 "[ . 1 . 2]" 2
45 1 19 GLN H 1 19 GLN HA 2.700 . 3.600 2.839 2.697 2.897 . 0 0 "[ . 1 . 2]" 2
46 1 19 GLN H 1 19 GLN QB 2.300 . 2.800 2.285 2.249 2.412 . 0 0 "[ . 1 . 2]" 2
47 1 19 GLN H 1 19 GLN QG 3.400 . 5.000 3.898 2.185 4.041 . 0 0 "[ . 1 . 2]" 2
48 1 20 LEU H 1 20 LEU QB 3.400 . 5.000 2.436 2.082 2.599 . 0 0 "[ . 1 . 2]" 2
49 1 20 LEU H 1 20 LEU HG 3.400 . 5.000 2.756 2.401 4.416 . 0 0 "[ . 1 . 2]" 2
50 1 20 LEU H 1 20 LEU QD 3.400 . 5.000 2.389 1.828 2.746 . 0 0 "[ . 1 . 2]" 2
51 1 20 LEU HA 1 20 LEU HG 3.400 . 5.000 3.408 2.549 3.578 . 0 0 "[ . 1 . 2]" 2
52 1 20 LEU HA 1 20 LEU QD 2.300 . 2.800 1.781 1.725 1.833 0.075 17 0 "[ . 1 . 2]" 2
53 1 21 ARG H 1 21 ARG QB 3.400 . 5.000 2.683 2.520 3.205 . 0 0 "[ . 1 . 2]" 2
54 1 21 ARG H 1 21 ARG QG 3.400 . 5.000 3.669 2.074 4.220 . 0 0 "[ . 1 . 2]" 2
55 1 21 ARG HA 1 21 ARG QG 3.400 . 5.000 2.239 1.986 3.262 . 0 0 "[ . 1 . 2]" 2
56 1 22 LYS H 1 22 LYS HA 2.300 . 2.800 2.364 2.342 2.375 . 0 0 "[ . 1 . 2]" 2
57 1 22 LYS H 1 22 LYS QB 2.700 . 3.600 3.251 2.700 3.342 . 0 0 "[ . 1 . 2]" 2
58 1 22 LYS H 1 22 LYS QG 2.700 . 3.600 2.220 1.968 3.215 . 0 0 "[ . 1 . 2]" 2
59 1 22 LYS H 1 22 LYS QD 3.400 . 5.000 3.978 3.075 4.569 . 0 0 "[ . 1 . 2]" 2
60 1 22 LYS HA 1 22 LYS QB 2.300 . 2.800 2.314 2.256 2.542 . 0 0 "[ . 1 . 2]" 2
61 1 22 LYS HA 1 22 LYS QG 2.300 . 2.800 2.530 1.988 2.655 . 0 0 "[ . 1 . 2]" 2
62 1 24 ASP H 1 24 ASP HA 2.700 . 3.600 2.823 2.796 2.850 . 0 0 "[ . 1 . 2]" 2
63 1 24 ASP H 1 24 ASP QB 2.700 . 3.600 2.470 2.218 2.728 . 0 0 "[ . 1 . 2]" 2
64 1 25 GLU H 1 25 GLU HA 2.700 . 3.600 2.949 2.923 2.981 . 0 0 "[ . 1 . 2]" 2
65 1 25 GLU H 1 25 GLU QB 2.700 . 3.600 2.627 2.475 2.777 . 0 0 "[ . 1 . 2]" 2
66 1 25 GLU H 1 25 GLU QG 3.400 . 5.000 2.396 2.073 2.711 . 0 0 "[ . 1 . 2]" 2
67 1 25 GLU HA 1 25 GLU QB 2.300 . 2.800 2.302 2.240 2.366 . 0 0 "[ . 1 . 2]" 2
68 1 25 GLU HA 1 25 GLU QG 2.700 . 3.600 2.507 2.339 2.654 . 0 0 "[ . 1 . 2]" 2
69 1 26 TYR H 1 26 TYR QB 3.400 . 5.000 2.691 2.635 2.765 . 0 0 "[ . 1 . 2]" 2
70 1 27 PHE H 1 27 PHE QB 2.700 . 3.600 2.377 2.097 2.657 . 0 0 "[ . 1 . 2]" 2
71 1 27 PHE HA 1 27 PHE QB 2.300 . 2.800 2.431 2.286 2.550 . 0 0 "[ . 1 . 2]" 2
72 1 28 ILE H 1 28 ILE HB 2.700 . 3.600 2.646 2.588 2.735 . 0 0 "[ . 1 . 2]" 2
73 1 28 ILE H 1 28 ILE QG 2.700 . 3.600 2.163 2.056 2.308 . 0 0 "[ . 1 . 2]" 2
74 1 28 ILE H 1 28 ILE MD 3.400 . 5.000 2.464 2.214 2.688 . 0 0 "[ . 1 . 2]" 2
75 1 29 LEU H 1 29 LEU HA 2.700 . 3.600 2.883 2.819 2.970 . 0 0 "[ . 1 . 2]" 2
76 1 29 LEU H 1 29 LEU QB 2.700 . 3.600 2.284 2.173 2.634 . 0 0 "[ . 1 . 2]" 2
77 1 29 LEU H 1 29 LEU HG 2.700 . 3.600 3.541 2.361 3.819 0.219 9 0 "[ . 1 . 2]" 2
78 1 29 LEU H 1 29 LEU QD 2.700 . 3.600 1.875 1.737 2.485 0.063 11 0 "[ . 1 . 2]" 2
79 1 30 GLU H 1 30 GLU HA 2.700 . 3.600 2.882 2.835 2.979 . 0 0 "[ . 1 . 2]" 2
80 1 30 GLU H 1 30 GLU QB 3.400 . 5.000 2.930 2.625 3.451 . 0 0 "[ . 1 . 2]" 2
81 1 30 GLU H 1 30 GLU QG 3.400 . 5.000 4.024 2.464 4.276 . 0 0 "[ . 1 . 2]" 2
82 1 31 GLU H 1 31 GLU QB 3.400 . 5.000 3.116 2.425 3.512 . 0 0 "[ . 1 . 2]" 2
83 1 32 SER H 1 32 SER QB 3.400 . 5.000 3.051 2.665 3.498 . 0 0 "[ . 1 . 2]" 2
84 1 33 ASN H 1 33 ASN QB 3.400 . 5.000 2.428 2.082 2.851 . 0 0 "[ . 1 . 2]" 2
85 1 34 LEU H 1 34 LEU QB 2.700 . 3.600 2.515 2.147 2.918 . 0 0 "[ . 1 . 2]" 2
86 1 34 LEU H 1 34 LEU HG 2.700 . 3.600 2.794 1.871 3.702 0.102 9 0 "[ . 1 . 2]" 2
87 1 34 LEU H 1 34 LEU QD 3.400 . 5.000 2.655 1.781 3.869 0.019 3 0 "[ . 1 . 2]" 2
88 1 36 TRP H 1 36 TRP QB 3.400 . 5.000 2.829 2.504 3.021 . 0 0 "[ . 1 . 2]" 2
89 1 36 TRP HA 1 36 TRP QB 2.300 . 2.800 2.226 2.182 2.344 . 0 0 "[ . 1 . 2]" 2
90 1 37 TRP H 1 37 TRP QB 2.700 . 3.600 2.638 2.438 2.939 . 0 0 "[ . 1 . 2]" 2
91 1 37 TRP HA 1 37 TRP QB 2.300 . 2.800 2.358 2.264 2.441 . 0 0 "[ . 1 . 2]" 2
92 1 38 ARG H 1 38 ARG HA 2.700 . 3.600 2.991 2.986 2.995 . 0 0 "[ . 1 . 2]" 2
93 1 38 ARG H 1 38 ARG QB 3.400 . 5.000 2.501 2.404 2.747 . 0 0 "[ . 1 . 2]" 2
94 1 39 ALA H 1 39 ALA MB 2.700 . 3.600 2.306 2.138 2.594 . 0 0 "[ . 1 . 2]" 2
95 1 39 ALA HA 1 39 ALA MB 2.300 . 2.800 2.134 2.116 2.155 . 0 0 "[ . 1 . 2]" 2
96 1 40 ARG H 1 40 ARG QB 3.400 . 5.000 2.427 2.384 2.543 . 0 0 "[ . 1 . 2]" 2
97 1 40 ARG H 1 40 ARG QG 3.400 . 5.000 3.935 2.707 4.088 . 0 0 "[ . 1 . 2]" 2
98 1 40 ARG HA 1 40 ARG QB 2.300 . 2.800 2.343 2.317 2.401 . 0 0 "[ . 1 . 2]" 2
99 1 40 ARG HA 1 40 ARG QG 2.700 . 3.600 2.465 2.254 2.569 . 0 0 "[ . 1 . 2]" 2
100 1 41 ASP H 1 41 ASP QB 2.700 . 3.600 2.495 2.353 2.682 . 0 0 "[ . 1 . 2]" 2
101 1 41 ASP HA 1 41 ASP QB 2.300 . 2.800 2.188 2.182 2.193 . 0 0 "[ . 1 . 2]" 2
102 1 42 LYS H 1 42 LYS HA 2.700 . 3.600 2.891 2.857 2.908 . 0 0 "[ . 1 . 2]" 2
103 1 42 LYS H 1 42 LYS QB 2.700 . 3.600 2.214 2.076 2.374 . 0 0 "[ . 1 . 2]" 2
104 1 42 LYS H 1 42 LYS QG 3.400 . 5.000 3.771 2.473 4.086 . 0 0 "[ . 1 . 2]" 2
105 1 42 LYS H 1 42 LYS QD 3.400 . 5.000 4.244 3.633 4.541 . 0 0 "[ . 1 . 2]" 2
106 1 43 ASN H 1 43 ASN HA 2.700 . 3.600 2.927 2.923 2.939 . 0 0 "[ . 1 . 2]" 2
107 1 43 ASN H 1 43 ASN QB 2.700 . 3.600 2.255 2.101 2.596 . 0 0 "[ . 1 . 2]" 2
108 1 43 ASN HA 1 43 ASN QB 2.300 . 2.800 2.482 2.307 2.546 . 0 0 "[ . 1 . 2]" 2
109 1 45 GLN H 1 45 GLN HA 2.700 . 3.600 2.972 2.952 2.988 . 0 0 "[ . 1 . 2]" 2
110 1 45 GLN H 1 45 GLN QB 2.700 . 3.600 2.629 2.518 2.714 . 0 0 "[ . 1 . 2]" 2
111 1 45 GLN H 1 45 GLN QG 3.400 . 5.000 4.135 3.930 4.248 . 0 0 "[ . 1 . 2]" 2
112 1 46 GLU H 1 46 GLU QB 2.700 . 3.600 2.662 2.622 2.789 . 0 0 "[ . 1 . 2]" 2
113 1 46 GLU H 1 46 GLU QG 3.400 . 5.000 1.885 1.816 2.103 . 0 0 "[ . 1 . 2]" 2
114 1 46 GLU HA 1 46 GLU QB 2.300 . 2.800 2.279 2.235 2.296 . 0 0 "[ . 1 . 2]" 2
115 1 46 GLU HA 1 46 GLU QG 2.700 . 3.600 2.578 2.497 2.708 . 0 0 "[ . 1 . 2]" 2
116 1 48 TYR H 1 48 TYR HA 2.700 . 3.600 2.958 2.928 2.985 . 0 0 "[ . 1 . 2]" 2
117 1 48 TYR H 1 48 TYR QB 2.700 . 3.600 2.321 2.093 2.683 . 0 0 "[ . 1 . 2]" 2
118 1 48 TYR HA 1 48 TYR QB 2.300 . 2.800 2.405 2.183 2.538 . 0 0 "[ . 1 . 2]" 2
119 1 49 ILE H 1 49 ILE HB 3.400 . 5.000 2.817 2.347 3.647 . 0 0 "[ . 1 . 2]" 2
120 1 49 ILE H 1 49 ILE QG 3.400 . 5.000 2.929 1.883 3.406 . 0 0 "[ . 1 . 2]" 2
121 1 49 ILE H 1 49 ILE MD 3.400 . 5.000 2.109 1.808 2.514 . 0 0 "[ . 1 . 2]" 2
122 1 49 ILE HA 1 49 ILE HB 2.300 . 2.800 2.914 2.725 2.994 0.194 20 0 "[ . 1 . 2]" 2
123 1 49 ILE HA 1 49 ILE MD 2.700 . 3.600 2.897 2.754 3.001 . 0 0 "[ . 1 . 2]" 2
124 1 51 SER H 1 51 SER HA 2.700 . 3.600 2.947 2.869 2.986 . 0 0 "[ . 1 . 2]" 2
125 1 51 SER H 1 51 SER QB 3.400 . 5.000 2.359 2.148 2.474 . 0 0 "[ . 1 . 2]" 2
126 1 52 ASN H 1 52 ASN QB 3.400 . 5.000 2.627 2.400 2.760 . 0 0 "[ . 1 . 2]" 2
127 1 53 TYR H 1 53 TYR QB 2.700 . 3.600 2.527 2.331 2.736 . 0 0 "[ . 1 . 2]" 2
128 1 54 VAL H 1 54 VAL HA 2.700 . 3.600 2.828 2.393 2.974 . 0 0 "[ . 1 . 2]" 2
129 1 54 VAL H 1 54 VAL HB 3.400 . 5.000 3.895 3.537 4.036 . 0 0 "[ . 1 . 2]" 2
130 1 54 VAL H 1 54 VAL QG 2.700 . 3.600 2.155 1.794 2.365 0.006 18 0 "[ . 1 . 2]" 2
131 1 54 VAL HA 1 54 VAL HB 2.300 . 2.800 2.392 2.314 2.442 . 0 0 "[ . 1 . 2]" 2
132 1 54 VAL HA 1 54 VAL QG 2.700 . 3.600 2.359 2.247 2.565 . 0 0 "[ . 1 . 2]" 2
133 1 55 THR H 1 55 THR HA 2.700 . 3.600 2.880 2.840 2.920 . 0 0 "[ . 1 . 2]" 2
134 1 55 THR H 1 55 THR HB 2.700 . 3.600 3.157 2.743 3.474 . 0 0 "[ . 1 . 2]" 2
135 1 55 THR H 1 55 THR HG1 3.400 . 5.000 2.905 2.344 3.614 . 0 0 "[ . 1 . 2]" 2
136 1 55 THR HA 1 55 THR HB 2.300 . 2.800 2.669 2.427 2.960 0.160 16 0 "[ . 1 . 2]" 2
137 1 55 THR HA 1 55 THR HG1 2.700 . 3.600 2.554 2.055 2.950 . 0 0 "[ . 1 . 2]" 2
138 1 56 GLU H 1 56 GLU HA 2.700 . 3.600 2.343 2.320 2.376 . 0 0 "[ . 1 . 2]" 2
139 1 56 GLU H 1 56 GLU QB 2.700 . 3.600 3.270 3.209 3.339 . 0 0 "[ . 1 . 2]" 2
140 1 56 GLU H 1 56 GLU QG 2.700 . 3.600 2.487 2.236 2.802 . 0 0 "[ . 1 . 2]" 2
141 1 57 ALA H 1 57 ALA HA 2.300 . 2.800 2.821 2.757 2.873 0.073 5 0 "[ . 1 . 2]" 2
142 1 57 ALA H 1 57 ALA MB 2.700 . 3.600 2.098 2.026 2.208 . 0 0 "[ . 1 . 2]" 2
143 1 58 GLU H 1 58 GLU QB 3.400 . 5.000 2.935 2.251 3.455 . 0 0 "[ . 1 . 2]" 2
144 1 58 GLU H 1 58 GLU QG 3.400 . 5.000 2.669 1.862 4.026 . 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 28
_Distance_constraint_stats_list.Viol_count 204
_Distance_constraint_stats_list.Viol_total 173.561
_Distance_constraint_stats_list.Viol_max 0.196
_Distance_constraint_stats_list.Viol_rms 0.0331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0155
_Distance_constraint_stats_list.Viol_average_violations_only 0.0425
_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 4 VAL 1.097 0.087 16 0 "[ . 1 . 2]"
1 5 VAL 2.998 0.196 17 0 "[ . 1 . 2]"
1 10 TYR 0.151 0.023 18 0 "[ . 1 . 2]"
1 16 ASN 0.035 0.013 16 0 "[ . 1 . 2]"
1 18 LEU 0.560 0.111 4 0 "[ . 1 . 2]"
1 20 LEU 0.151 0.023 18 0 "[ . 1 . 2]"
1 26 TYR 1.097 0.087 16 0 "[ . 1 . 2]"
1 27 PHE 0.366 0.070 10 0 "[ . 1 . 2]"
1 37 TRP 0.907 0.065 9 0 "[ . 1 . 2]"
1 39 ALA 0.643 0.079 6 0 "[ . 1 . 2]"
1 40 ARG 0.366 0.070 10 0 "[ . 1 . 2]"
1 41 ASP 1.921 0.128 13 0 "[ . 1 . 2]"
1 44 GLY 0.176 0.029 3 0 "[ . 1 . 2]"
1 45 GLN 1.745 0.128 13 0 "[ . 1 . 2]"
1 47 GLY 0.643 0.079 6 0 "[ . 1 . 2]"
1 48 TYR 0.595 0.111 4 0 "[ . 1 . 2]"
1 49 ILE 0.907 0.065 9 0 "[ . 1 . 2]"
1 55 THR 2.998 0.196 17 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 4 VAL H 1 26 TYR O 2.100 . 2.400 2.409 2.072 2.487 0.087 16 0 "[ . 1 . 2]" 3
2 1 4 VAL N 1 26 TYR O 2.900 2.600 3.200 2.712 2.570 3.067 0.030 13 0 "[ . 1 . 2]" 3
3 1 4 VAL O 1 26 TYR H 2.100 . 2.400 1.838 1.720 2.003 0.080 4 0 "[ . 1 . 2]" 3
4 1 4 VAL O 1 26 TYR N 2.900 2.600 3.200 2.637 2.594 2.726 0.006 17 0 "[ . 1 . 2]" 3
5 1 37 TRP O 1 49 ILE H 2.100 . 2.400 2.389 2.250 2.464 0.064 4 0 "[ . 1 . 2]" 3
6 1 37 TRP O 1 49 ILE N 2.900 2.600 3.200 3.227 3.143 3.265 0.065 9 0 "[ . 1 . 2]" 3
7 1 37 TRP H 1 49 ILE O 2.100 . 2.400 2.004 1.749 2.407 0.051 8 0 "[ . 1 . 2]" 3
8 1 37 TRP N 1 49 ILE O 2.900 2.600 3.200 2.885 2.657 3.225 0.025 17 0 "[ . 1 . 2]" 3
9 1 39 ALA H 1 47 GLY O 2.100 . 2.400 2.364 1.997 2.479 0.079 6 0 "[ . 1 . 2]" 3
10 1 39 ALA N 1 47 GLY O 2.900 2.600 3.200 3.016 2.590 3.088 0.010 4 0 "[ . 1 . 2]" 3
11 1 39 ALA O 1 47 GLY H 2.100 . 2.400 1.860 1.770 1.997 0.030 11 0 "[ . 1 . 2]" 3
12 1 39 ALA O 1 47 GLY N 2.900 2.600 3.200 2.821 2.703 2.969 . 0 0 "[ . 1 . 2]" 3
13 1 41 ASP H 1 45 GLN O 2.100 . 2.400 2.487 2.413 2.528 0.128 13 0 "[ . 1 . 2]" 3
14 1 41 ASP N 1 45 GLN O 2.900 2.600 3.200 3.135 3.072 3.197 . 0 0 "[ . 1 . 2]" 3
15 1 18 LEU H 1 48 TYR O 2.100 . 2.400 1.881 1.689 2.408 0.111 4 0 "[ . 1 . 2]" 3
16 1 18 LEU N 1 48 TYR O 2.900 2.600 3.200 2.739 2.573 3.202 0.027 5 0 "[ . 1 . 2]" 3
17 1 10 TYR O 1 20 LEU H 2.100 . 2.400 2.196 1.789 2.414 0.014 14 0 "[ . 1 . 2]" 3
18 1 10 TYR O 1 20 LEU N 2.900 2.600 3.200 3.008 2.617 3.223 0.023 18 0 "[ . 1 . 2]" 3
19 1 27 PHE O 1 40 ARG H 2.100 . 2.400 2.331 2.166 2.434 0.034 16 0 "[ . 1 . 2]" 3
20 1 27 PHE O 1 40 ARG N 2.900 2.600 3.200 3.171 3.027 3.270 0.070 10 0 "[ . 1 . 2]" 3
21 1 41 ASP O 1 44 GLY H 2.100 . 2.400 2.326 2.114 2.396 . 0 0 "[ . 1 . 2]" 3
22 1 41 ASP O 1 44 GLY N 2.900 2.600 3.200 3.188 2.982 3.229 0.029 3 0 "[ . 1 . 2]" 3
23 1 16 ASN O 1 48 TYR H 2.100 . 2.400 2.061 1.800 2.410 0.010 3 0 "[ . 1 . 2]" 3
24 1 16 ASN O 1 48 TYR N 2.900 2.600 3.200 2.966 2.689 3.213 0.013 16 0 "[ . 1 . 2]" 3
25 1 5 VAL O 1 55 THR H 2.100 . 2.400 1.968 1.820 2.138 . 0 0 "[ . 1 . 2]" 3
26 1 5 VAL O 1 55 THR N 2.900 2.600 3.200 2.511 2.405 2.624 0.195 15 0 "[ . 1 . 2]" 3
27 1 5 VAL H 1 55 THR O 2.100 . 2.400 2.318 1.888 2.596 0.196 17 0 "[ . 1 . 2]" 3
28 1 5 VAL N 1 55 THR O 2.900 2.600 3.200 3.018 2.591 3.230 0.030 16 0 "[ . 1 . 2]" 3
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