NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604561 |
2n27   |
25588 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n27
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 194
_Distance_constraint_stats_list.Viol_count 650
_Distance_constraint_stats_list.Viol_total 1535.645
_Distance_constraint_stats_list.Viol_max 0.440
_Distance_constraint_stats_list.Viol_rms 0.0576
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0198
_Distance_constraint_stats_list.Viol_average_violations_only 0.1181
_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 3 GLN 1.484 0.174 14 0 "[ . 1 . 2]"
1 4 LEU 1.484 0.174 14 0 "[ . 1 . 2]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ILE 0.054 0.021 5 0 "[ . 1 . 2]"
1 10 ALA 0.544 0.079 13 0 "[ . 1 . 2]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.544 0.079 13 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASP 3.464 0.194 8 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 1.730 0.139 16 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 5.069 0.194 8 0 "[ . 1 . 2]"
1 27 ILE 1.081 0.139 5 0 "[ . 1 . 2]"
1 28 THR 2.730 0.148 3 0 "[ . 1 . 2]"
1 29 THR 1.001 0.148 3 0 "[ . 1 . 2]"
1 30 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 3.201 0.150 2 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ARG 1.810 0.150 2 0 "[ . 1 . 2]"
1 39 LEU 1.243 0.109 2 0 "[ . 1 . 2]"
1 40 GLY 2.726 0.267 2 0 "[ . 1 . 2]"
1 41 GLN 2.125 0.192 3 0 "[ . 1 . 2]"
1 43 PRO 15.055 0.440 13 0 "[ . 1 . 2]"
1 44 THR 3.349 0.185 18 0 "[ . 1 . 2]"
1 45 GLU 1.535 0.155 15 0 "[ . 1 . 2]"
1 46 ALA 0.386 0.039 15 0 "[ . 1 . 2]"
1 47 GLU 6.654 0.190 19 0 "[ . 1 . 2]"
1 48 LEU 7.480 0.440 13 0 "[ . 1 . 2]"
1 49 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 MET 3.560 0.165 5 0 "[ . 1 . 2]"
1 52 ILE 2.663 0.121 3 0 "[ . 1 . 2]"
1 53 ASN 4.381 0.264 5 0 "[ . 1 . 2]"
1 54 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 VAL 1.273 0.116 14 0 "[ . 1 . 2]"
1 56 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 GLY 3.848 0.221 3 0 "[ . 1 . 2]"
1 60 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 GLY 4.381 0.264 5 0 "[ . 1 . 2]"
1 62 THR 6.533 0.221 3 0 "[ . 1 . 2]"
1 63 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 ASP 0.015 0.008 9 0 "[ . 1 . 2]"
1 65 PHE 0.015 0.008 9 0 "[ . 1 . 2]"
1 70 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 ARG 0.293 0.085 18 0 "[ . 1 . 2]"
1 76 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 LYS 0.502 0.071 1 0 "[ . 1 . 2]"
1 78 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 THR 0.490 0.071 8 0 "[ . 1 . 2]"
1 80 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 GLU 3.415 0.224 14 0 "[ . 1 . 2]"
1 83 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 PHE 1.078 0.083 14 0 "[ . 1 . 2]"
1 91 VAL 0.045 0.020 9 0 "[ . 1 . 2]"
1 92 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 ASP 0.045 0.020 9 0 "[ . 1 . 2]"
1 94 LYS 3.257 0.196 9 0 "[ . 1 . 2]"
1 95 ASP 3.257 0.196 9 0 "[ . 1 . 2]"
1 96 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 ILE 0.032 0.032 3 0 "[ . 1 . 2]"
1 101 SER 0.080 0.027 13 0 "[ . 1 . 2]"
1 102 ALA 0.050 0.017 13 0 "[ . 1 . 2]"
1 103 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 GLU 0.113 0.039 18 0 "[ . 1 . 2]"
1 105 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 107 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 VAL 0.145 0.039 18 0 "[ . 1 . 2]"
1 109 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 110 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 112 LEU 1.716 0.157 1 0 "[ . 1 . 2]"
1 113 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 114 GLU 1.716 0.157 1 0 "[ . 1 . 2]"
1 115 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 116 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 117 THR 4.793 0.185 18 0 "[ . 1 . 2]"
1 118 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 119 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 120 GLU 11.070 0.430 15 0 "[ . 1 . 2]"
1 121 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 122 ASP 1.031 0.090 11 0 "[ . 1 . 2]"
1 123 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 124 MET 1.769 0.145 6 0 "[ . 1 . 2]"
1 125 ILE 1.031 0.090 11 0 "[ . 1 . 2]"
1 126 ARG 6.530 0.218 11 0 "[ . 1 . 2]"
1 127 GLU 3.786 0.218 11 0 "[ . 1 . 2]"
1 128 ALA 3.608 0.267 2 0 "[ . 1 . 2]"
1 129 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 130 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 131 ASP 2.679 0.161 11 0 "[ . 1 . 2]"
1 132 GLY 0.974 0.135 15 0 "[ . 1 . 2]"
1 133 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 134 GLY 2.679 0.161 11 0 "[ . 1 . 2]"
1 135 GLN 0.130 0.027 13 0 "[ . 1 . 2]"
1 136 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 137 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 138 TYR 1.078 0.083 14 0 "[ . 1 . 2]"
1 139 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 141 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 142 VAL 3.415 0.224 14 0 "[ . 1 . 2]"
1 143 GLN 0.054 0.021 5 0 "[ . 1 . 2]"
1 144 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 145 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 147 ALA 0.937 0.085 18 0 "[ . 1 . 2]"
1 148 LYS 0.348 0.043 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 3 GLN HA 1 4 LEU H 5.000 . 5.000 3.341 2.409 3.533 . 0 0 "[ . 1 . 2]" 1
2 1 6 GLU H 1 7 GLU QB 5.000 . 5.500 4.582 4.499 4.657 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLN H 1 4 LEU HA 5.000 . 5.000 5.055 4.842 5.174 0.174 14 0 "[ . 1 . 2]" 1
4 1 5 THR HA 1 6 GLU H 5.000 . 5.000 2.334 2.260 2.395 . 0 0 "[ . 1 . 2]" 1
5 1 5 THR HA 1 7 GLU H 5.000 . 5.000 4.029 3.842 4.183 . 0 0 "[ . 1 . 2]" 1
6 1 5 THR HB 1 6 GLU H 5.000 . 5.000 2.632 2.533 2.831 . 0 0 "[ . 1 . 2]" 1
7 1 8 GLN H 1 9 ILE HB 5.000 . 5.000 4.819 4.738 4.958 . 0 0 "[ . 1 . 2]" 1
8 1 9 ILE H 1 9 ILE MD 5.000 . 5.500 3.413 3.358 3.470 . 0 0 "[ . 1 . 2]" 1
9 1 9 ILE MG 1 10 ALA H 5.000 . 5.500 3.339 3.267 3.734 . 0 0 "[ . 1 . 2]" 1
10 1 10 ALA MB 1 11 GLU H 5.000 . 5.500 2.709 2.453 2.990 . 0 0 "[ . 1 . 2]" 1
11 1 11 GLU HA 1 15 ALA H 5.000 . 5.000 4.072 3.724 4.236 . 0 0 "[ . 1 . 2]" 1
12 1 13 LYS H 1 14 GLU H 5.000 . 5.000 2.707 2.662 2.739 . 0 0 "[ . 1 . 2]" 1
13 1 13 LYS QB 1 15 ALA H 5.000 . 5.500 4.641 4.511 4.770 . 0 0 "[ . 1 . 2]" 1
14 1 15 ALA H 1 16 PHE H 5.000 . 5.000 2.648 2.544 2.705 . 0 0 "[ . 1 . 2]" 1
15 1 37 ARG QB 1 40 GLY H 5.000 . 5.500 4.691 4.591 4.927 . 0 0 "[ . 1 . 2]" 1
16 1 17 SER H 1 18 LEU H 5.000 . 5.000 2.453 2.381 2.690 . 0 0 "[ . 1 . 2]" 1
17 1 21 LYS HA 1 22 ASP H 5.000 . 5.000 3.520 3.511 3.531 . 0 0 "[ . 1 . 2]" 1
18 1 30 LYS QB 1 31 GLU H 5.000 . 5.500 2.576 2.533 2.638 . 0 0 "[ . 1 . 2]" 1
19 1 22 ASP H 1 23 GLY H 5.000 . 5.000 2.836 2.797 2.859 . 0 0 "[ . 1 . 2]" 1
20 1 22 ASP QB 1 28 THR H 5.000 . 5.500 5.586 5.494 5.639 0.139 16 0 "[ . 1 . 2]" 1
21 1 24 ASP H 1 25 GLY H 5.000 . 5.000 2.600 2.563 2.635 . 0 0 "[ . 1 . 2]" 1
22 1 25 GLY H 1 26 THR H 5.000 . 5.000 3.715 3.697 3.732 . 0 0 "[ . 1 . 2]" 1
23 1 25 GLY QA 1 26 THR H 5.000 . 5.500 2.180 2.162 2.194 . 0 0 "[ . 1 . 2]" 1
24 1 21 LYS H 1 22 ASP H 5.000 . 5.000 2.892 2.874 2.914 . 0 0 "[ . 1 . 2]" 1
25 1 26 THR MG 1 62 THR H 5.000 . 5.500 5.578 5.516 5.639 0.139 10 0 "[ . 1 . 2]" 1
26 1 27 ILE HB 1 63 ILE H 5.000 . 5.000 3.042 2.826 3.251 . 0 0 "[ . 1 . 2]" 1
27 1 27 ILE MG 1 28 THR H 5.000 . 5.500 3.161 2.858 3.766 . 0 0 "[ . 1 . 2]" 1
28 1 27 ILE MG 1 32 LEU H 5.000 . 5.500 4.605 3.967 4.716 . 0 0 "[ . 1 . 2]" 1
29 1 28 THR HA 1 29 THR H 5.000 . 5.000 2.429 2.392 2.481 . 0 0 "[ . 1 . 2]" 1
30 1 29 THR HA 1 33 GLY H 5.000 . 5.000 3.857 3.624 4.091 . 0 0 "[ . 1 . 2]" 1
31 1 28 THR H 1 29 THR MG 5.000 . 5.500 5.550 5.499 5.648 0.148 3 0 "[ . 1 . 2]" 1
32 1 31 GLU H 1 32 LEU H 5.000 . 5.000 2.658 2.605 2.714 . 0 0 "[ . 1 . 2]" 1
33 1 34 THR H 1 36 MET H 5.000 . 5.000 3.959 3.909 4.044 . 0 0 "[ . 1 . 2]" 1
34 1 36 MET QB 1 41 GLN H 5.000 . 5.500 4.942 3.644 5.485 . 0 0 "[ . 1 . 2]" 1
35 1 39 LEU H 1 40 GLY H 5.000 . 5.000 2.334 2.199 2.473 . 0 0 "[ . 1 . 2]" 1
36 1 39 LEU H 1 41 GLN H 5.000 . 5.000 5.004 4.609 5.109 0.109 2 0 "[ . 1 . 2]" 1
37 1 41 GLN H 1 128 ALA H 5.000 . 5.000 4.730 3.984 5.192 0.192 3 0 "[ . 1 . 2]" 1
38 1 43 PRO HA 1 120 GLU H 5.000 . 5.000 5.379 5.309 5.430 0.430 15 0 "[ . 1 . 2]" 1
39 1 43 PRO QB 1 47 GLU H 5.000 . 5.500 4.007 3.938 4.070 . 0 0 "[ . 1 . 2]" 1
40 1 44 THR HA 1 45 GLU H 5.000 . 5.000 3.488 3.469 3.499 . 0 0 "[ . 1 . 2]" 1
41 1 44 THR HA 1 46 ALA H 5.000 . 5.000 4.517 4.425 4.587 . 0 0 "[ . 1 . 2]" 1
42 1 44 THR HA 1 120 GLU H 5.000 . 5.000 5.012 4.951 5.063 0.063 2 0 "[ . 1 . 2]" 1
43 1 44 THR HB 1 45 GLU H 5.000 . 5.000 2.856 2.794 2.958 . 0 0 "[ . 1 . 2]" 1
44 1 45 GLU QB 1 46 ALA H 5.000 . 5.500 2.694 2.632 2.821 . 0 0 "[ . 1 . 2]" 1
45 1 46 ALA HA 1 49 GLN H 5.000 . 5.000 3.638 3.558 3.704 . 0 0 "[ . 1 . 2]" 1
46 1 46 ALA MB 1 47 GLU H 5.000 . 5.500 2.294 2.250 2.339 . 0 0 "[ . 1 . 2]" 1
47 1 46 ALA MB 1 117 THR H 5.000 . 5.500 5.472 5.074 5.539 0.039 15 0 "[ . 1 . 2]" 1
48 1 46 ALA H 1 47 GLU H 5.000 . 5.000 2.819 2.777 2.895 . 0 0 "[ . 1 . 2]" 1
49 1 47 GLU HA 1 49 GLN H 5.000 . 5.000 4.041 3.824 4.212 . 0 0 "[ . 1 . 2]" 1
50 1 47 GLU HA 1 50 ASP H 5.000 . 5.000 4.209 4.135 4.256 . 0 0 "[ . 1 . 2]" 1
51 1 44 THR H 1 47 GLU QB 5.000 . 5.500 5.329 5.203 5.538 0.038 3 0 "[ . 1 . 2]" 1
52 1 47 GLU QB 1 51 MET H 5.000 . 5.500 5.572 5.545 5.635 0.135 3 0 "[ . 1 . 2]" 1
53 1 47 GLU QB 1 120 GLU H 5.000 . 5.500 5.653 5.610 5.690 0.190 19 0 "[ . 1 . 2]" 1
54 1 51 MET QB 1 54 GLU H 5.000 . 5.500 5.089 5.023 5.161 . 0 0 "[ . 1 . 2]" 1
55 1 43 PRO QB 1 48 LEU H 5.000 . 5.500 5.874 5.802 5.940 0.440 13 0 "[ . 1 . 2]" 1
56 1 52 ILE HB 1 53 ASN H 5.000 . 5.000 2.467 2.393 2.542 . 0 0 "[ . 1 . 2]" 1
57 1 52 ILE H 1 53 ASN H 5.000 . 5.000 2.770 2.722 2.838 . 0 0 "[ . 1 . 2]" 1
58 1 53 ASN H 1 54 GLU H 5.000 . 5.000 2.676 2.630 2.724 . 0 0 "[ . 1 . 2]" 1
59 1 53 ASN HA 1 56 ASP H 5.000 . 5.000 3.600 3.478 3.693 . 0 0 "[ . 1 . 2]" 1
60 1 53 ASN HA 1 61 GLY H 5.000 . 5.000 5.219 5.160 5.264 0.264 5 0 "[ . 1 . 2]" 1
61 1 53 ASN QB 1 54 GLU H 5.000 . 5.500 2.596 2.578 2.626 . 0 0 "[ . 1 . 2]" 1
62 1 54 GLU H 1 55 VAL H 5.000 . 5.000 2.952 2.892 3.011 . 0 0 "[ . 1 . 2]" 1
63 1 55 VAL H 1 56 ASP H 5.000 . 5.000 2.545 2.476 2.581 . 0 0 "[ . 1 . 2]" 1
64 1 56 ASP H 1 58 ASP H 5.000 . 5.000 4.360 4.245 4.442 . 0 0 "[ . 1 . 2]" 1
65 1 56 ASP HA 1 57 ALA H 5.000 . 5.000 3.380 3.366 3.396 . 0 0 "[ . 1 . 2]" 1
66 1 57 ALA MB 1 58 ASP H 5.000 . 5.500 3.464 3.349 3.522 . 0 0 "[ . 1 . 2]" 1
67 1 59 GLY QA 1 60 ASN H 5.000 . 5.500 2.838 2.767 2.898 . 0 0 "[ . 1 . 2]" 1
68 1 60 ASN H 1 61 GLY H 5.000 . 5.000 4.195 4.087 4.261 . 0 0 "[ . 1 . 2]" 1
69 1 61 GLY H 1 62 THR H 5.000 . 5.000 3.226 3.166 3.286 . 0 0 "[ . 1 . 2]" 1
70 1 53 ASN H 1 61 GLY QA 5.000 . 5.500 5.132 5.028 5.218 . 0 0 "[ . 1 . 2]" 1
71 1 59 GLY H 1 62 THR H 5.000 . 5.000 5.192 5.158 5.221 0.221 3 0 "[ . 1 . 2]" 1
72 1 28 THR HA 1 30 LYS H 5.000 . 5.000 4.246 4.130 4.349 . 0 0 "[ . 1 . 2]" 1
73 1 62 THR HA 1 63 ILE H 5.000 . 5.000 2.263 2.221 2.294 . 0 0 "[ . 1 . 2]" 1
74 1 62 THR HB 1 63 ILE H 5.000 . 5.000 2.811 2.676 2.949 . 0 0 "[ . 1 . 2]" 1
75 1 62 THR MG 1 63 ILE H 5.000 . 5.500 3.900 3.866 3.951 . 0 0 "[ . 1 . 2]" 1
76 1 63 ILE HA 1 64 ASP H 5.000 . 5.000 2.151 2.137 2.166 . 0 0 "[ . 1 . 2]" 1
77 1 33 GLY H 1 52 ILE MD 5.000 . 5.500 5.570 5.511 5.621 0.121 3 0 "[ . 1 . 2]" 1
78 1 27 ILE H 1 64 ASP HA 5.000 . 5.000 4.022 3.905 4.326 . 0 0 "[ . 1 . 2]" 1
79 1 64 ASP QB 1 65 PHE H 5.000 . 5.500 2.427 1.792 2.754 0.008 9 0 "[ . 1 . 2]" 1
80 1 70 THR MG 1 72 MET H 5.000 . 5.500 5.091 4.938 5.259 . 0 0 "[ . 1 . 2]" 1
81 1 52 ILE H 1 55 VAL H 5.000 . 5.000 5.064 5.006 5.116 0.116 14 0 "[ . 1 . 2]" 1
82 1 74 ARG H 1 76 MET H 5.000 . 5.000 4.023 3.830 4.151 . 0 0 "[ . 1 . 2]" 1
83 1 76 MET HA 1 77 LYS H 5.000 . 5.000 2.239 2.130 2.614 . 0 0 "[ . 1 . 2]" 1
84 1 76 MET H 1 76 MET ME 5.000 . 5.500 4.343 3.283 4.905 . 0 0 "[ . 1 . 2]" 1
85 1 77 LYS HA 1 147 ALA H 5.000 . 5.000 5.004 4.873 5.071 0.071 1 0 "[ . 1 . 2]" 1
86 1 79 THR HA 1 80 ASP H 5.000 . 5.000 3.384 3.281 3.499 . 0 0 "[ . 1 . 2]" 1
87 1 79 THR HA 1 148 LYS H 5.000 . 5.000 4.975 4.811 5.043 0.043 11 0 "[ . 1 . 2]" 1
88 1 82 GLU HA 1 83 GLU H 5.000 . 5.000 3.563 3.507 3.592 . 0 0 "[ . 1 . 2]" 1
89 1 82 GLU HA 1 142 VAL H 5.000 . 5.000 5.171 5.098 5.224 0.224 14 0 "[ . 1 . 2]" 1
90 1 88 ALA H 1 89 PHE H 5.000 . 5.000 2.629 2.485 2.767 . 0 0 "[ . 1 . 2]" 1
91 1 89 PHE HA 1 138 TYR H 5.000 . 5.000 5.054 5.016 5.083 0.083 14 0 "[ . 1 . 2]" 1
92 1 91 VAL HB 1 93 ASP H 5.000 . 5.000 4.958 4.896 5.020 0.020 9 0 "[ . 1 . 2]" 1
93 1 92 PHE H 1 93 ASP H 5.000 . 5.000 2.711 2.681 2.751 . 0 0 "[ . 1 . 2]" 1
94 1 95 ASP H 1 96 GLY H 5.000 . 5.000 2.673 2.576 2.777 . 0 0 "[ . 1 . 2]" 1
95 1 94 LYS H 1 95 ASP HA 5.000 . 5.000 5.163 5.145 5.196 0.196 9 0 "[ . 1 . 2]" 1
96 1 95 ASP QB 1 97 ASN H 5.000 . 5.500 3.430 2.875 4.010 . 0 0 "[ . 1 . 2]" 1
97 1 96 GLY H 1 97 ASN H 5.000 . 5.000 3.611 3.285 3.903 . 0 0 "[ . 1 . 2]" 1
98 1 95 ASP H 1 96 GLY QA 5.000 . 5.500 4.479 4.398 4.534 . 0 0 "[ . 1 . 2]" 1
99 1 97 ASN H 1 98 GLY H 5.000 . 5.000 2.536 2.380 2.724 . 0 0 "[ . 1 . 2]" 1
100 1 99 TYR HA 1 100 ILE H 5.000 . 5.000 2.288 2.228 2.330 . 0 0 "[ . 1 . 2]" 1
101 1 99 TYR QB 1 137 ASN H 5.000 . 5.500 4.975 4.695 5.219 . 0 0 "[ . 1 . 2]" 1
102 1 100 ILE HA 1 101 SER H 5.000 . 5.000 2.134 2.125 2.144 . 0 0 "[ . 1 . 2]" 1
103 1 100 ILE MG 1 108 VAL H 5.000 . 5.500 5.345 5.168 5.532 0.032 3 0 "[ . 1 . 2]" 1
104 1 101 SER HA 1 135 GLN H 5.000 . 5.000 4.703 4.234 5.027 0.027 13 0 "[ . 1 . 2]" 1
105 1 101 SER HA 1 136 VAL H 5.000 . 5.000 3.840 3.321 4.261 . 0 0 "[ . 1 . 2]" 1
106 1 102 ALA H 1 103 ALA H 5.000 . 5.000 2.651 2.617 2.680 . 0 0 "[ . 1 . 2]" 1
107 1 104 GLU H 1 105 LEU QB 5.000 . 5.500 4.320 4.293 4.348 . 0 0 "[ . 1 . 2]" 1
108 1 107 HIS HA 1 111 ASN H 5.000 . 5.000 4.555 4.289 4.966 . 0 0 "[ . 1 . 2]" 1
109 1 109 MET H 1 109 MET ME 5.000 . 5.500 4.772 4.631 4.958 . 0 0 "[ . 1 . 2]" 1
110 1 112 LEU HA 1 113 GLY H 5.000 . 5.000 3.550 3.544 3.557 . 0 0 "[ . 1 . 2]" 1
111 1 112 LEU QB 1 114 GLU H 5.000 . 5.500 5.586 5.506 5.657 0.157 1 0 "[ . 1 . 2]" 1
112 1 113 GLY H 1 114 GLU H 5.000 . 5.000 4.306 4.264 4.342 . 0 0 "[ . 1 . 2]" 1
113 1 115 LYS HA 1 116 LEU H 5.000 . 5.000 3.543 3.534 3.561 . 0 0 "[ . 1 . 2]" 1
114 1 116 LEU HA 1 117 THR H 5.000 . 5.000 2.453 2.358 2.584 . 0 0 "[ . 1 . 2]" 1
115 1 117 THR HA 1 118 ASP H 5.000 . 5.000 2.375 2.356 2.392 . 0 0 "[ . 1 . 2]" 1
116 1 44 THR H 1 117 THR HB 5.000 . 5.000 5.144 5.091 5.185 0.185 18 0 "[ . 1 . 2]" 1
117 1 117 THR HB 1 118 ASP H 5.000 . 5.000 2.669 2.628 2.714 . 0 0 "[ . 1 . 2]" 1
118 1 44 THR H 1 117 THR MG 5.000 . 5.500 4.985 4.865 5.098 . 0 0 "[ . 1 . 2]" 1
119 1 45 GLU H 1 117 THR MG 5.000 . 5.500 5.576 5.490 5.655 0.155 15 0 "[ . 1 . 2]" 1
120 1 119 GLU H 1 120 GLU H 5.000 . 5.000 2.415 2.374 2.439 . 0 0 "[ . 1 . 2]" 1
121 1 45 GLU H 1 120 GLU QB 5.000 . 5.500 4.420 4.393 4.458 . 0 0 "[ . 1 . 2]" 1
122 1 117 THR H 1 120 GLU QB 5.000 . 5.500 4.109 4.025 4.197 . 0 0 "[ . 1 . 2]" 1
123 1 122 ASP QB 1 124 MET H 5.000 . 5.500 4.477 4.274 4.672 . 0 0 "[ . 1 . 2]" 1
124 1 124 MET ME 1 126 ARG H 5.000 . 5.500 5.578 5.421 5.645 0.145 6 0 "[ . 1 . 2]" 1
125 1 126 ARG HA 1 134 GLY H 5.000 . 5.000 4.862 4.792 4.980 . 0 0 "[ . 1 . 2]" 1
126 1 126 ARG H 1 127 GLU HA 5.000 . 5.000 5.189 5.140 5.218 0.218 11 0 "[ . 1 . 2]" 1
127 1 40 GLY H 1 128 ALA H 5.000 . 5.000 5.128 4.824 5.267 0.267 2 0 "[ . 1 . 2]" 1
128 1 128 ALA H 1 129 ASP H 5.000 . 5.000 3.010 2.910 3.119 . 0 0 "[ . 1 . 2]" 1
129 1 125 ILE H 1 128 ALA MB 5.000 . 5.500 4.764 4.628 4.920 . 0 0 "[ . 1 . 2]" 1
130 1 130 ILE MG 1 131 ASP H 5.000 . 5.500 4.254 4.192 4.354 . 0 0 "[ . 1 . 2]" 1
131 1 131 ASP H 1 134 GLY H 5.000 . 5.000 5.134 5.080 5.161 0.161 11 0 "[ . 1 . 2]" 1
132 1 131 ASP H 1 132 GLY H 5.000 . 5.000 2.580 2.458 2.690 . 0 0 "[ . 1 . 2]" 1
133 1 132 GLY H 1 133 ASP H 5.000 . 5.000 2.680 2.572 2.795 . 0 0 "[ . 1 . 2]" 1
134 1 133 ASP H 1 134 GLY H 5.000 . 5.000 2.256 2.158 2.286 . 0 0 "[ . 1 . 2]" 1
135 1 134 GLY H 1 135 GLN H 5.000 . 5.000 3.788 3.570 3.905 . 0 0 "[ . 1 . 2]" 1
136 1 134 GLY QA 1 135 GLN H 5.000 . 5.500 2.123 2.092 2.201 . 0 0 "[ . 1 . 2]" 1
137 1 102 ALA H 1 135 GLN HA 5.000 . 5.000 4.611 3.942 5.017 0.017 13 0 "[ . 1 . 2]" 1
138 1 138 TYR H 1 139 GLU QB 5.000 . 5.500 4.797 4.697 4.865 . 0 0 "[ . 1 . 2]" 1
139 1 139 GLU H 1 141 PHE H 5.000 . 5.000 4.144 3.932 4.338 . 0 0 "[ . 1 . 2]" 1
140 1 141 PHE QB 1 144 MET H 5.000 . 5.500 4.689 4.498 4.789 . 0 0 "[ . 1 . 2]" 1
141 1 142 VAL H 1 144 MET H 5.000 . 5.000 3.965 3.802 4.160 . 0 0 "[ . 1 . 2]" 1
142 1 9 ILE H 1 143 GLN QE 5.000 . 5.500 5.214 4.609 5.521 0.021 5 0 "[ . 1 . 2]" 1
143 1 144 MET H 1 145 MET H 5.000 . 5.000 2.753 2.663 2.834 . 0 0 "[ . 1 . 2]" 1
144 1 145 MET H 1 145 MET ME 5.000 . 5.500 3.676 3.407 4.510 . 0 0 "[ . 1 . 2]" 1
145 1 73 ALA H 1 147 ALA MB 5.000 . 5.500 4.648 4.170 5.076 . 0 0 "[ . 1 . 2]" 1
146 1 74 ARG H 1 147 ALA MB 5.000 . 5.500 5.422 5.125 5.585 0.085 18 0 "[ . 1 . 2]" 1
147 1 147 ALA MB 1 148 LYS H 5.000 . 5.500 2.593 2.412 2.851 . 0 0 "[ . 1 . 2]" 1
148 1 126 ARG H 1 127 GLU H 5.000 . 5.000 2.637 2.592 2.734 . 0 0 "[ . 1 . 2]" 1
149 1 48 LEU HA 1 51 MET H 5.000 . 5.000 2.879 2.758 3.058 . 0 0 "[ . 1 . 2]" 1
150 1 52 ILE H 1 52 ILE MD 5.000 . 5.500 3.396 3.340 3.485 . 0 0 "[ . 1 . 2]" 1
151 1 73 ALA HA 1 74 ARG H 5.000 . 5.000 3.553 3.526 3.567 . 0 0 "[ . 1 . 2]" 1
152 1 107 HIS HA 1 110 THR H 5.000 . 5.000 3.540 3.411 3.605 . 0 0 "[ . 1 . 2]" 1
153 1 109 MET HA 1 112 LEU H 5.000 . 5.000 3.425 3.316 3.538 . 0 0 "[ . 1 . 2]" 1
154 1 119 GLU HA 1 122 ASP H 5.000 . 5.000 3.254 3.169 3.377 . 0 0 "[ . 1 . 2]" 1
155 1 120 GLU HA 1 123 GLU H 5.000 . 5.000 4.395 4.116 4.664 . 0 0 "[ . 1 . 2]" 1
156 1 124 MET HA 1 127 GLU H 5.000 . 5.000 3.817 3.616 4.057 . 0 0 "[ . 1 . 2]" 1
157 1 138 TYR HA 1 142 VAL H 5.000 . 5.000 4.485 4.194 4.805 . 0 0 "[ . 1 . 2]" 1
158 1 141 PHE HA 1 144 MET H 5.000 . 5.000 3.279 3.092 3.423 . 0 0 "[ . 1 . 2]" 1
159 1 126 ARG H 1 132 GLY QA 5.000 . 5.500 5.547 5.490 5.635 0.135 15 0 "[ . 1 . 2]" 1
160 1 122 ASP HA 1 125 ILE H 5.000 . 5.000 4.299 4.159 4.383 . 0 0 "[ . 1 . 2]" 1
161 1 102 ALA MB 1 125 ILE H 5.000 . 5.500 4.839 4.607 5.164 . 0 0 "[ . 1 . 2]" 1
162 1 121 VAL HB 1 125 ILE H 5.000 . 5.000 4.590 4.490 4.689 . 0 0 "[ . 1 . 2]" 1
163 1 121 VAL HA 1 124 MET H 5.000 . 5.000 3.777 3.602 4.010 . 0 0 "[ . 1 . 2]" 1
164 1 104 GLU HA 1 108 VAL H 5.000 . 5.000 4.877 4.702 5.039 0.039 18 0 "[ . 1 . 2]" 1
165 1 33 GLY QA 1 37 ARG H 5.000 . 5.500 5.587 5.468 5.650 0.150 2 0 "[ . 1 . 2]" 1
166 1 85 ILE MG 1 142 VAL QG 5.000 . 6.500 3.492 2.687 4.176 . 0 0 "[ . 1 . 2]" 1
167 1 10 ALA MB 1 14 GLU HA 5.000 . 5.500 5.505 5.377 5.579 0.079 13 0 "[ . 1 . 2]" 1
168 1 19 PHE QB 1 27 ILE MD 5.000 . 6.000 4.355 3.694 5.223 . 0 0 "[ . 1 . 2]" 1
169 1 20 ASP QB 1 26 THR MG 5.000 . 6.000 6.173 6.125 6.194 0.194 8 0 "[ . 1 . 2]" 1
170 1 26 THR HA 1 62 THR HB 5.000 . 5.000 4.823 4.574 5.050 0.050 3 0 "[ . 1 . 2]" 1
171 1 26 THR HB 1 27 ILE HA 5.000 . 5.000 4.631 4.537 4.859 . 0 0 "[ . 1 . 2]" 1
172 1 51 MET ME 1 52 ILE MG 5.000 . 5.500 4.929 4.634 5.200 . 0 0 "[ . 1 . 2]" 1
173 1 30 LYS HA 1 31 GLU H 5.000 . 5.000 3.535 3.530 3.545 . 0 0 "[ . 1 . 2]" 1
174 1 35 VAL QG 1 39 LEU QB 5.000 . 6.500 3.674 3.374 3.972 . 0 0 "[ . 1 . 2]" 1
175 1 47 GLU QB 1 51 MET ME 5.000 . 6.000 6.106 6.058 6.165 0.165 5 0 "[ . 1 . 2]" 1
176 1 29 THR MG 1 52 ILE MD 5.000 . 6.000 2.476 2.155 3.356 . 0 0 "[ . 1 . 2]" 1
177 1 60 ASN QB 1 61 GLY QA 5.000 . 6.000 4.080 4.028 4.134 . 0 0 "[ . 1 . 2]" 1
178 1 27 ILE MD 1 62 THR MG 5.000 . 6.000 6.045 5.939 6.139 0.139 5 0 "[ . 1 . 2]" 1
179 1 52 ILE MG 1 62 THR MG 5.000 . 6.000 5.537 5.457 5.655 . 0 0 "[ . 1 . 2]" 1
180 1 26 THR MG 1 64 ASP HA 5.000 . 5.500 4.196 3.701 4.372 . 0 0 "[ . 1 . 2]" 1
181 1 78 ASP HA 1 79 THR MG 5.000 . 5.500 3.581 3.414 3.727 . 0 0 "[ . 1 . 2]" 1
182 1 82 GLU HA 1 142 VAL HA 5.000 . 5.000 3.734 3.268 4.008 . 0 0 "[ . 1 . 2]" 1
183 1 85 ILE MD 1 142 VAL QG 5.000 . 6.500 2.897 2.364 3.262 . 0 0 "[ . 1 . 2]" 1
184 1 102 ALA MB 1 125 ILE MG 5.000 . 6.000 2.597 2.336 2.905 . 0 0 "[ . 1 . 2]" 1
185 1 105 LEU QB 1 121 VAL QG 5.000 . 6.500 3.492 3.100 3.769 . 0 0 "[ . 1 . 2]" 1
186 1 121 VAL QG 1 122 ASP H 5.000 . 6.000 2.007 1.843 2.271 . 0 0 "[ . 1 . 2]" 1
187 1 122 ASP QB 1 125 ILE MG 5.000 . 6.000 6.044 5.922 6.090 0.090 11 0 "[ . 1 . 2]" 1
188 1 121 VAL QG 1 125 ILE HA 5.000 . 6.000 5.803 5.706 5.900 . 0 0 "[ . 1 . 2]" 1
189 1 121 VAL QG 1 125 ILE HB 5.000 . 6.000 4.418 4.351 4.471 . 0 0 "[ . 1 . 2]" 1
190 1 124 MET ME 1 129 ASP QB 5.000 . 6.000 5.575 5.064 5.983 . 0 0 "[ . 1 . 2]" 1
191 1 4 LEU QD 1 9 ILE HB 5.000 . 6.000 5.094 4.251 5.633 . 0 0 "[ . 1 . 2]" 1
192 1 128 ALA MB 1 130 ILE MG 5.000 . 6.000 5.778 5.486 5.958 . 0 0 "[ . 1 . 2]" 1
193 1 142 VAL QG 1 145 MET ME 5.000 . 6.500 4.805 4.347 5.704 . 0 0 "[ . 1 . 2]" 1
194 1 79 THR MG 1 147 ALA HA 5.000 . 5.500 5.427 5.235 5.571 0.071 8 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 5
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 105.433
_Distance_constraint_stats_list.Viol_max 0.177
_Distance_constraint_stats_list.Viol_rms 0.0458
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0527
_Distance_constraint_stats_list.Viol_average_violations_only 0.0775
_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 15 ALA 1.182 0.107 2 0 "[ . 1 . 2]"
1 19 PHE 1.182 0.107 2 0 "[ . 1 . 2]"
1 27 ILE 2.343 0.140 4 0 "[ . 1 . 2]"
1 63 ILE 2.343 0.140 4 0 "[ . 1 . 2]"
1 100 ILE 1.747 0.177 9 0 "[ . 1 . 2]"
1 136 VAL 1.747 0.177 9 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 27 ILE H 1 63 ILE O 2.000 . 2.200 2.292 2.264 2.340 0.140 4 0 "[ . 1 . 2]" 2
2 1 27 ILE O 1 63 ILE H 2.000 . 2.200 1.879 1.709 2.177 0.091 4 0 "[ . 1 . 2]" 2
3 1 100 ILE H 1 136 VAL O 2.000 . 2.200 2.287 2.240 2.377 0.177 9 0 "[ . 1 . 2]" 2
4 1 100 ILE O 1 136 VAL H 2.000 . 2.200 2.080 1.839 2.166 . 0 0 "[ . 1 . 2]" 2
5 1 15 ALA O 1 19 PHE H 2.000 . 2.200 2.230 1.944 2.307 0.107 2 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 8:09:41 AM GMT (wattos1)