NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587326 |
2muj   |
25215 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2muj
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 162
_Distance_constraint_stats_list.Viol_count 820
_Distance_constraint_stats_list.Viol_total 957.052
_Distance_constraint_stats_list.Viol_max 0.964
_Distance_constraint_stats_list.Viol_rms 0.0806
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0350
_Distance_constraint_stats_list.Viol_average_violations_only 0.0898
_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 TYR 0.172 0.172 4 0 "[ . 1 ]"
1 2 ASP 0.675 0.188 10 0 "[ . 1 ]"
1 3 ASN 2.502 0.201 11 0 "[ . 1 ]"
1 4 ILE 8.058 0.597 1 3 "[+* .- 1 ]"
1 5 LEU 5.972 0.401 4 0 "[ . 1 ]"
1 6 VAL 5.059 0.699 1 2 "[+ . -1 ]"
1 7 LYS 6.682 0.699 1 2 "[+ . -1 ]"
1 8 MET 11.274 0.195 7 0 "[ . 1 ]"
1 9 PHE 1.133 0.059 13 0 "[ . 1 ]"
1 10 LYS 7.233 0.622 1 1 "[+ . 1 ]"
1 11 THR 3.424 0.102 7 0 "[ . 1 ]"
1 12 ASN 2.245 0.099 2 0 "[ . 1 ]"
1 13 GLU 2.724 0.099 4 0 "[ . 1 ]"
1 14 ASN 3.285 0.163 2 0 "[ . 1 ]"
1 15 ASN 3.672 0.150 11 0 "[ . 1 ]"
1 16 ASP 4.399 0.213 4 0 "[ . 1 ]"
1 17 LYS 6.391 0.230 8 0 "[ . 1 ]"
1 18 SER 4.227 0.137 5 0 "[ . 1 ]"
1 19 GLU 6.534 0.360 4 0 "[ . 1 ]"
1 20 LEU 4.770 0.248 1 0 "[ . 1 ]"
1 21 ILE 6.889 0.964 6 7 "[- *.+ *** *]"
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 ASP H 1 2 ASP HA 3.500 2.800 3.500 3.032 2.980 3.081 . 0 0 "[ . 1 ]" 1
2 1 3 ASN H 1 3 ASN HA 2.800 . 2.800 2.846 2.252 2.982 0.182 11 0 "[ . 1 ]" 1
3 1 16 ASP H 1 16 ASP HA 2.800 . 2.800 2.848 2.343 3.013 0.213 4 0 "[ . 1 ]" 1
4 1 12 ASN H 1 12 ASN HA 2.800 . 2.800 2.885 2.875 2.899 0.099 2 0 "[ . 1 ]" 1
5 1 15 ASN H 1 15 ASN HA 2.800 . 2.800 2.914 2.890 2.950 0.150 11 0 "[ . 1 ]" 1
6 1 14 ASN H 1 14 ASN HA 2.800 . 2.800 2.906 2.864 2.963 0.163 2 0 "[ . 1 ]" 1
7 1 10 LYS H 1 10 LYS HA 3.500 2.800 3.500 2.951 2.938 2.972 . 0 0 "[ . 1 ]" 1
8 1 8 MET H 1 8 MET HA 2.800 . 2.800 2.927 2.917 2.938 0.138 7 0 "[ . 1 ]" 1
9 1 9 PHE H 1 9 PHE HA 3.500 2.800 3.500 2.964 2.949 2.990 . 0 0 "[ . 1 ]" 1
10 1 13 GLU H 1 13 GLU HA 2.800 . 2.800 2.893 2.885 2.899 0.099 4 0 "[ . 1 ]" 1
11 1 11 THR H 1 11 THR HA 2.800 . 2.800 2.893 2.883 2.902 0.102 7 0 "[ . 1 ]" 1
12 1 17 LYS H 1 17 LYS HA 2.800 . 2.800 2.802 2.263 2.986 0.186 7 0 "[ . 1 ]" 1
13 1 18 SER H 1 18 SER HA 3.500 2.800 3.500 3.023 2.989 3.075 . 0 0 "[ . 1 ]" 1
14 1 19 GLU H 1 19 GLU HA 3.500 2.800 3.500 3.023 2.891 3.061 . 0 0 "[ . 1 ]" 1
15 1 11 THR H 1 11 THR HB 2.800 . 2.800 2.567 2.534 2.593 . 0 0 "[ . 1 ]" 1
16 1 20 LEU H 1 20 LEU HA 3.500 2.800 3.500 2.936 2.552 3.095 0.248 1 0 "[ . 1 ]" 1
17 1 6 VAL H 1 6 VAL HA 3.500 2.800 3.500 2.924 2.910 2.935 . 0 0 "[ . 1 ]" 1
18 1 7 LYS H 1 7 LYS HA 3.500 2.800 3.500 2.963 2.921 2.989 . 0 0 "[ . 1 ]" 1
19 1 21 ILE H 1 21 ILE HA 3.500 2.800 3.500 3.036 2.982 3.082 . 0 0 "[ . 1 ]" 1
20 1 5 LEU H 1 5 LEU HA 2.800 . 2.800 2.928 2.840 2.971 0.171 3 0 "[ . 1 ]" 1
21 1 2 ASP HA 1 3 ASN H 2.800 . 2.800 2.189 2.147 2.227 . 0 0 "[ . 1 ]" 1
22 1 15 ASN HA 1 18 SER H 5.000 3.500 5.000 4.784 4.328 5.016 0.016 4 0 "[ . 1 ]" 1
23 1 9 PHE HA 1 10 LYS H 3.500 2.800 3.500 3.553 3.544 3.559 0.059 13 0 "[ . 1 ]" 1
24 1 1 TYR HA 1 2 ASP H 2.800 . 2.800 2.117 2.085 2.202 . 0 0 "[ . 1 ]" 1
25 1 8 MET HA 1 9 PHE H 3.500 2.800 3.500 3.479 3.462 3.501 0.001 1 0 "[ . 1 ]" 1
26 1 7 LYS HA 1 10 LYS H 5.000 3.500 5.000 4.389 4.206 4.488 . 0 0 "[ . 1 ]" 1
27 1 7 LYS HA 1 8 MET H 3.500 2.800 3.500 3.587 3.574 3.609 0.109 7 0 "[ . 1 ]" 1
28 1 17 LYS HA 1 18 SER H 3.500 2.800 3.500 3.543 3.533 3.552 0.052 6 0 "[ . 1 ]" 1
29 1 20 LEU HA 1 21 ILE H 3.500 2.800 3.500 3.364 2.677 3.570 0.123 13 0 "[ . 1 ]" 1
30 1 6 VAL HA 1 7 LYS H 3.500 2.800 3.500 3.527 3.448 3.561 0.061 12 0 "[ . 1 ]" 1
31 1 6 VAL HA 1 9 PHE H 5.000 3.500 5.000 3.970 3.750 4.283 . 0 0 "[ . 1 ]" 1
32 1 4 ILE H 1 4 ILE HA 2.800 . 2.800 2.714 2.211 2.977 0.177 8 0 "[ . 1 ]" 1
33 1 18 SER H 1 18 SER HB3 3.500 2.800 3.500 2.824 2.786 2.937 0.014 2 0 "[ . 1 ]" 1
34 1 4 ILE HA 1 7 LYS H 5.000 3.500 5.000 4.183 3.803 4.705 . 0 0 "[ . 1 ]" 1
35 1 4 ILE HA 1 5 LEU H 3.500 2.800 3.500 3.439 3.087 3.536 0.036 8 0 "[ . 1 ]" 1
36 1 4 ILE HA 1 6 VAL H 5.000 3.500 5.000 4.579 3.964 4.930 . 0 0 "[ . 1 ]" 1
37 1 5 LEU HA 1 7 LYS H 5.000 3.500 5.000 4.584 4.487 4.727 . 0 0 "[ . 1 ]" 1
38 1 4 ILE H 1 4 ILE MG 3.500 2.800 4.500 2.758 2.203 3.923 0.597 1 3 "[+* .- 1 ]" 1
39 1 11 THR H 1 11 THR MG 3.500 2.800 4.500 3.875 3.871 3.881 . 0 0 "[ . 1 ]" 1
40 1 6 VAL MG1 1 7 LYS H 3.500 2.800 4.500 3.423 2.101 3.704 0.699 1 2 "[+ . -1 ]" 1
41 1 6 VAL MG2 1 7 LYS H 3.500 2.800 4.500 3.824 3.804 3.843 . 0 0 "[ . 1 ]" 1
42 1 6 VAL H 1 6 VAL MG1 3.500 2.800 4.500 3.765 2.626 3.979 0.174 1 0 "[ . 1 ]" 1
43 1 4 ILE MG 1 5 LEU H 3.500 2.800 4.500 2.768 2.399 3.651 0.401 4 0 "[ . 1 ]" 1
44 1 21 ILE H 1 21 ILE MG 5.000 3.500 6.000 3.309 2.536 4.103 0.964 6 7 "[- *.+ *** *]" 1
45 1 6 VAL H 1 6 VAL HB 2.800 . 2.800 2.756 2.375 2.835 0.035 12 0 "[ . 1 ]" 1
46 1 21 ILE H 1 21 ILE HB 3.500 2.800 3.500 3.132 2.777 3.634 0.134 1 0 "[ . 1 ]" 1
47 1 6 VAL HB 1 7 LYS H 3.500 2.800 3.500 2.838 2.659 3.645 0.145 1 0 "[ . 1 ]" 1
48 1 10 LYS H 1 10 LYS QD 3.500 2.800 4.500 3.766 2.178 3.956 0.622 1 1 "[+ . 1 ]" 1
49 1 10 LYS H 1 10 LYS HB3 5.000 3.500 5.000 3.843 3.821 3.873 . 0 0 "[ . 1 ]" 1
50 1 10 LYS H 1 10 LYS HB2 3.500 2.800 3.500 2.723 2.713 2.756 0.087 10 0 "[ . 1 ]" 1
51 1 8 MET H 1 8 MET HB2 2.800 . 2.800 2.636 2.600 2.683 . 0 0 "[ . 1 ]" 1
52 1 8 MET H 1 8 MET HB3 5.000 3.500 5.000 3.754 3.738 3.784 . 0 0 "[ . 1 ]" 1
53 1 7 LYS QB 1 8 MET H 3.500 2.800 4.500 3.094 2.637 3.682 0.163 3 0 "[ . 1 ]" 1
54 1 8 MET HB2 1 9 PHE H 5.000 3.500 5.000 3.468 3.445 3.482 0.055 7 0 "[ . 1 ]" 1
55 1 8 MET HB3 1 9 PHE H 5.000 3.500 5.000 4.198 4.180 4.219 . 0 0 "[ . 1 ]" 1
56 1 13 GLU H 1 13 GLU HB2 2.800 . 2.800 2.521 2.470 2.573 . 0 0 "[ . 1 ]" 1
57 1 13 GLU H 1 13 GLU HB3 2.800 . 2.800 2.547 2.460 2.587 . 0 0 "[ . 1 ]" 1
58 1 17 LYS H 1 17 LYS HB2 3.500 2.800 3.500 3.164 2.775 3.689 0.189 5 0 "[ . 1 ]" 1
59 1 17 LYS H 1 17 LYS HB3 3.500 2.800 3.500 3.200 2.778 3.730 0.230 8 0 "[ . 1 ]" 1
60 1 4 ILE H 1 4 ILE HB 2.800 . 2.800 2.567 2.379 2.892 0.092 11 0 "[ . 1 ]" 1
61 1 19 GLU H 1 19 GLU HB3 3.500 2.800 3.500 2.834 2.703 3.168 0.097 3 0 "[ . 1 ]" 1
62 1 19 GLU H 1 19 GLU HB2 3.500 2.800 3.500 3.235 2.895 3.557 0.057 5 0 "[ . 1 ]" 1
63 1 20 LEU H 1 20 LEU HB3 3.500 2.800 3.500 3.187 2.752 3.664 0.164 12 0 "[ . 1 ]" 1
64 1 20 LEU H 1 20 LEU HB2 3.500 2.800 3.500 2.831 2.714 3.378 0.086 7 0 "[ . 1 ]" 1
65 1 8 MET H 1 8 MET HG3 5.000 3.500 5.000 4.119 4.107 4.144 . 0 0 "[ . 1 ]" 1
66 1 8 MET H 1 8 MET HG2 3.500 2.800 3.500 2.787 2.771 2.812 0.029 12 0 "[ . 1 ]" 1
67 1 2 ASP H 1 2 ASP HB3 3.500 2.800 3.500 2.890 2.749 3.103 0.051 10 0 "[ . 1 ]" 1
68 1 2 ASP H 1 2 ASP HB2 3.500 2.800 3.500 3.148 2.789 3.653 0.153 10 0 "[ . 1 ]" 1
69 1 3 ASN H 1 3 ASN QB 2.800 . 3.800 3.125 2.827 3.479 . 0 0 "[ . 1 ]" 1
70 1 16 ASP H 1 16 ASP QB 2.800 . 3.800 2.709 2.514 2.978 . 0 0 "[ . 1 ]" 1
71 1 12 ASN H 1 12 ASN QB 2.800 . 3.800 2.252 2.237 2.290 . 0 0 "[ . 1 ]" 1
72 1 15 ASN H 1 15 ASN QB 2.800 . 3.800 2.423 2.228 2.588 . 0 0 "[ . 1 ]" 1
73 1 16 ASP QB 1 17 LYS H 3.500 2.800 4.500 4.010 3.955 4.049 . 0 0 "[ . 1 ]" 1
74 1 14 ASN H 1 14 ASN QB 2.800 . 3.800 2.428 2.269 2.603 . 0 0 "[ . 1 ]" 1
75 1 12 ASN QB 1 12 ASN HD22 3.500 2.800 4.500 3.386 3.372 3.402 . 0 0 "[ . 1 ]" 1
76 1 15 ASN QB 1 15 ASN HD22 3.500 2.800 4.500 3.384 3.288 3.403 . 0 0 "[ . 1 ]" 1
77 1 3 ASN QB 1 3 ASN HD22 3.500 2.800 4.500 3.386 3.341 3.435 . 0 0 "[ . 1 ]" 1
78 1 14 ASN QB 1 14 ASN HD22 3.500 2.800 4.500 3.377 3.291 3.406 . 0 0 "[ . 1 ]" 1
79 1 10 LYS HA 1 11 THR H 3.500 2.800 3.500 3.559 3.551 3.573 0.073 7 0 "[ . 1 ]" 1
80 1 11 THR HA 1 11 THR HB 3.500 2.800 3.500 3.069 3.066 3.072 . 0 0 "[ . 1 ]" 1
81 1 18 SER HA 1 18 SER HB2 3.500 2.800 3.500 2.664 2.663 2.666 0.137 5 0 "[ . 1 ]" 1
82 1 18 SER HA 1 18 SER HB3 3.500 2.800 3.500 3.104 3.096 3.110 . 0 0 "[ . 1 ]" 1
83 1 18 SER H 1 18 SER HB2 3.500 2.800 3.500 2.897 2.740 3.275 0.060 3 0 "[ . 1 ]" 1
84 1 13 GLU H 1 13 GLU QG 5.000 3.500 6.000 4.097 4.066 4.138 . 0 0 "[ . 1 ]" 1
85 1 19 GLU H 1 19 GLU QG 3.500 2.800 4.500 4.183 4.151 4.233 . 0 0 "[ . 1 ]" 1
86 1 1 TYR HA 1 1 TYR HB2 3.500 2.800 3.500 3.048 2.628 3.090 0.172 4 0 "[ . 1 ]" 1
87 1 13 GLU HA 1 16 ASP QB 5.000 3.500 6.000 4.344 3.580 5.247 . 0 0 "[ . 1 ]" 1
88 1 2 ASP HA 1 2 ASP HB2 2.800 . 2.800 2.539 2.436 2.565 . 0 0 "[ . 1 ]" 1
89 1 2 ASP HA 1 2 ASP HB3 3.500 2.800 3.500 3.052 2.612 3.096 0.188 10 0 "[ . 1 ]" 1
90 1 8 MET HA 1 12 ASN QB 3.500 2.800 4.500 4.010 3.978 4.035 . 0 0 "[ . 1 ]" 1
91 1 9 PHE HA 1 12 ASN QB 3.500 2.800 4.500 3.710 3.511 3.903 . 0 0 "[ . 1 ]" 1
92 1 8 MET HA 1 8 MET HG2 5.000 3.500 5.000 3.432 3.403 3.457 0.097 1 0 "[ . 1 ]" 1
93 1 8 MET HA 1 8 MET HG3 3.500 2.800 3.500 3.602 3.593 3.607 0.107 7 0 "[ . 1 ]" 1
94 1 8 MET HA 1 8 MET HB2 2.800 . 2.800 2.990 2.986 2.995 0.195 7 0 "[ . 1 ]" 1
95 1 8 MET HA 1 8 MET HB3 2.800 . 2.800 2.437 2.415 2.460 . 0 0 "[ . 1 ]" 1
96 1 19 GLU HA 1 19 GLU QG 3.500 2.800 4.500 2.530 2.440 2.936 0.360 4 0 "[ . 1 ]" 1
97 1 19 GLU HA 1 19 GLU HB2 2.800 . 2.800 2.516 2.486 2.591 . 0 0 "[ . 1 ]" 1
98 1 19 GLU HA 1 19 GLU HB3 3.500 2.800 3.500 3.097 3.087 3.115 . 0 0 "[ . 1 ]" 1
99 1 6 VAL HA 1 6 VAL HB 3.500 2.800 3.500 3.019 2.660 3.089 0.140 9 0 "[ . 1 ]" 1
100 1 4 ILE HA 1 4 ILE HB 2.800 . 2.800 2.503 2.419 2.987 0.187 8 0 "[ . 1 ]" 1
101 1 10 LYS HA 1 10 LYS HB3 3.500 2.800 3.500 2.646 2.622 2.662 0.178 2 0 "[ . 1 ]" 1
102 1 17 LYS HA 1 17 LYS HB2 2.800 . 2.800 2.593 2.360 2.841 0.041 4 0 "[ . 1 ]" 1
103 1 17 LYS HA 1 17 LYS HB3 3.500 2.800 3.500 3.010 2.639 3.088 0.161 5 0 "[ . 1 ]" 1
104 1 20 LEU HA 1 20 LEU HB2 3.500 2.800 3.500 2.815 2.663 3.094 0.137 11 0 "[ . 1 ]" 1
105 1 10 LYS HA 1 10 LYS HG2 3.500 2.800 3.500 2.927 2.749 3.603 0.103 1 0 "[ . 1 ]" 1
106 1 10 LYS HA 1 10 LYS HG3 3.500 2.800 3.500 3.261 2.660 3.709 0.209 4 0 "[ . 1 ]" 1
107 1 11 THR HA 1 11 THR MG 2.800 . 3.800 2.511 2.496 2.530 . 0 0 "[ . 1 ]" 1
108 1 6 VAL HA 1 6 VAL MG2 2.800 . 3.800 2.519 2.248 2.583 . 0 0 "[ . 1 ]" 1
109 1 6 VAL HA 1 6 VAL MG1 2.800 . 3.800 2.576 2.421 3.340 . 0 0 "[ . 1 ]" 1
110 1 4 ILE HA 1 4 ILE MG 2.800 . 3.800 3.243 2.536 3.308 . 0 0 "[ . 1 ]" 1
111 1 5 LEU HA 1 6 VAL H 3.500 2.800 3.500 3.543 3.522 3.560 0.060 7 0 "[ . 1 ]" 1
112 1 6 VAL H 1 7 LYS H 3.500 2.800 3.500 2.793 2.770 2.866 0.030 2 0 "[ . 1 ]" 1
113 1 20 LEU H 1 21 ILE H 3.500 2.800 3.500 3.033 2.778 3.505 0.022 3 0 "[ . 1 ]" 1
114 1 4 ILE H 1 5 LEU H 3.500 2.800 3.500 3.125 2.724 3.677 0.177 4 0 "[ . 1 ]" 1
115 1 19 GLU H 1 20 LEU H 3.500 2.800 3.500 3.537 3.450 3.580 0.080 3 0 "[ . 1 ]" 1
116 1 7 LYS H 1 8 MET H 3.500 2.800 3.500 2.788 2.728 2.918 0.072 13 0 "[ . 1 ]" 1
117 1 18 SER H 1 19 GLU H 3.500 2.800 3.500 2.846 2.743 3.131 0.057 9 0 "[ . 1 ]" 1
118 1 16 ASP H 1 17 LYS H 2.800 . 2.800 2.874 2.809 2.898 0.098 1 0 "[ . 1 ]" 1
119 1 3 ASN H 1 4 ILE H 3.500 2.800 3.500 3.359 2.771 3.589 0.089 12 0 "[ . 1 ]" 1
120 1 8 MET H 1 9 PHE H 3.500 2.800 3.500 2.812 2.786 2.861 0.014 7 0 "[ . 1 ]" 1
121 1 10 LYS H 1 11 THR H 3.500 2.800 3.500 2.864 2.792 2.921 0.008 2 0 "[ . 1 ]" 1
122 1 2 ASP H 1 3 ASN H 5.000 3.500 5.000 4.304 3.913 4.665 . 0 0 "[ . 1 ]" 1
123 1 15 ASN HA 1 16 ASP H 3.500 2.800 3.500 3.533 3.475 3.585 0.085 1 0 "[ . 1 ]" 1
124 1 14 ASN HA 1 15 ASN H 3.500 2.800 3.500 3.563 3.546 3.574 0.074 1 0 "[ . 1 ]" 1
125 1 12 ASN HA 1 15 ASN H 5.000 3.500 5.000 4.305 3.956 4.643 . 0 0 "[ . 1 ]" 1
126 1 15 ASN HA 1 17 LYS H 5.000 3.500 5.000 4.262 3.846 5.092 0.092 8 0 "[ . 1 ]" 1
127 1 12 ASN HA 1 14 ASN H 5.000 3.500 5.000 4.906 4.619 5.030 0.030 8 0 "[ . 1 ]" 1
128 1 16 ASP HA 1 17 LYS H 2.800 . 2.800 2.632 2.428 2.860 0.060 5 0 "[ . 1 ]" 1
129 1 16 ASP HA 1 18 SER H 5.000 3.500 5.000 4.756 4.296 4.986 . 0 0 "[ . 1 ]" 1
130 1 15 ASN HA 1 19 GLU H 5.000 3.500 5.000 4.476 3.530 5.080 0.080 5 0 "[ . 1 ]" 1
131 1 3 ASN HA 1 4 ILE H 2.800 . 2.800 2.259 2.052 3.001 0.201 11 0 "[ . 1 ]" 1
132 1 16 ASP HA 1 20 LEU H 5.000 3.500 5.000 4.782 4.186 5.156 0.156 11 0 "[ . 1 ]" 1
133 1 8 MET HA 1 10 LYS H 5.000 3.500 5.000 4.867 4.776 4.937 . 0 0 "[ . 1 ]" 1
134 1 5 LEU HA 1 9 PHE H 5.000 3.500 5.000 4.161 3.607 4.649 . 0 0 "[ . 1 ]" 1
135 1 5 LEU HA 1 8 MET H 3.500 2.800 3.500 3.543 3.354 3.604 0.104 7 0 "[ . 1 ]" 1
136 1 13 GLU HA 1 16 ASP H 5.000 3.500 5.000 4.430 3.888 4.875 . 0 0 "[ . 1 ]" 1
137 1 10 LYS HA 1 12 ASN H 5.000 3.500 5.000 4.825 4.714 4.882 . 0 0 "[ . 1 ]" 1
138 1 11 THR HA 1 12 ASN H 3.500 2.800 3.500 3.563 3.560 3.568 0.068 10 0 "[ . 1 ]" 1
139 1 8 MET HA 1 12 ASN H 5.000 3.500 5.000 3.485 3.471 3.529 0.029 1 0 "[ . 1 ]" 1
140 1 10 LYS HA 1 13 GLU H 3.500 2.800 3.500 3.544 3.508 3.573 0.073 7 0 "[ . 1 ]" 1
141 1 11 THR HA 1 15 ASN H 5.000 3.500 5.000 3.980 3.585 4.389 . 0 0 "[ . 1 ]" 1
142 1 11 THR HA 1 14 ASN H 5.000 3.500 5.000 4.323 4.173 4.498 . 0 0 "[ . 1 ]" 1
143 1 13 GLU HA 1 14 ASN H 3.500 2.800 3.500 3.557 3.543 3.566 0.066 4 0 "[ . 1 ]" 1
144 1 8 MET HA 1 11 THR H 3.500 2.800 3.500 3.548 3.533 3.568 0.068 7 0 "[ . 1 ]" 1
145 1 18 SER HA 1 19 GLU H 3.500 2.800 3.500 3.574 3.541 3.593 0.093 10 0 "[ . 1 ]" 1
146 1 19 GLU HA 1 20 LEU H 2.800 . 2.800 2.328 2.179 3.012 0.212 3 0 "[ . 1 ]" 1
147 1 6 VAL HA 1 10 LYS H 5.000 3.500 5.000 4.930 4.218 5.060 0.060 1 0 "[ . 1 ]" 1
148 1 4 ILE HA 1 8 MET H 5.000 3.500 5.000 4.337 3.922 4.846 . 0 0 "[ . 1 ]" 1
149 1 7 LYS HA 1 11 THR H 5.000 3.500 5.000 4.523 4.170 4.656 . 0 0 "[ . 1 ]" 1
150 1 17 LYS H 1 17 LYS QD 3.500 2.800 4.500 4.145 4.009 4.199 . 0 0 "[ . 1 ]" 1
151 1 10 LYS HA 1 10 LYS HB2 3.500 2.800 3.500 3.116 3.074 3.136 . 0 0 "[ . 1 ]" 1
152 1 7 LYS HA 1 7 LYS HG2 5.000 3.500 5.000 3.694 3.431 3.918 0.069 3 0 "[ . 1 ]" 1
153 1 7 LYS HA 1 7 LYS HG3 5.000 3.500 5.000 3.821 3.446 3.926 0.054 7 0 "[ . 1 ]" 1
154 1 4 ILE HA 1 7 LYS HG2 5.000 3.500 5.000 3.794 3.448 4.710 0.052 9 0 "[ . 1 ]" 1
155 1 4 ILE HA 1 7 LYS HG3 5.000 3.500 5.000 4.260 3.498 5.002 0.002 4 0 "[ . 1 ]" 1
156 1 17 LYS HA 1 17 LYS QG 3.500 2.800 4.500 2.777 2.586 3.451 0.214 2 0 "[ . 1 ]" 1
157 1 3 ASN H 1 5 LEU H 5.000 3.500 5.000 4.849 3.558 5.130 0.130 7 0 "[ . 1 ]" 1
158 1 5 LEU H 1 8 MET H 5.000 3.500 5.000 4.905 4.663 5.093 0.093 12 0 "[ . 1 ]" 1
159 1 13 GLU H 1 14 ASN H 2.800 . 2.800 2.816 2.806 2.840 0.040 10 0 "[ . 1 ]" 1
160 1 14 ASN H 1 15 ASN H 3.500 2.800 4.500 2.877 2.784 2.972 0.016 7 0 "[ . 1 ]" 1
161 1 16 ASP H 1 18 SER H 5.000 3.500 5.000 4.808 4.166 5.012 0.012 9 0 "[ . 1 ]" 1
162 1 15 ASN H 1 16 ASP H 2.800 . 2.800 2.829 2.768 2.847 0.047 7 0 "[ . 1 ]" 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 4
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 3.267
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0110
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0180
_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 8 MET 0.008 0.005 10 0 "[ . 1 ]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 11 THR 0.003 0.003 5 0 "[ . 1 ]"
1 12 ASN 0.249 0.056 1 0 "[ . 1 ]"
1 14 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 15 ASN 0.003 0.003 5 0 "[ . 1 ]"
1 16 ASP 0.241 0.056 1 0 "[ . 1 ]"
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 8 MET O 1 12 ASN H . . 2.500 2.446 2.343 2.505 0.005 10 0 "[ . 1 ]" 2
2 1 10 LYS O 1 14 ASN H . . 2.500 2.318 2.244 2.368 . 0 0 "[ . 1 ]" 2
3 1 11 THR O 1 15 ASN H . . 2.500 2.407 2.305 2.503 0.003 5 0 "[ . 1 ]" 2
4 1 12 ASN O 1 16 ASP H . . 2.500 2.509 2.387 2.556 0.056 1 0 "[ . 1 ]" 2
stop_
save_
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