NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538223 |
2lj9   |
17926 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lj9
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 89
_Distance_constraint_stats_list.Viol_count 477
_Distance_constraint_stats_list.Viol_total 1823.702
_Distance_constraint_stats_list.Viol_max 1.764
_Distance_constraint_stats_list.Viol_rms 0.1729
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0512
_Distance_constraint_stats_list.Viol_average_violations_only 0.1912
_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 78 SER 20.710 1.047 15 20 [**************+****-]
1 79 ASP 17.695 1.047 15 20 [**************+****-]
1 80 PRO 4.974 0.168 6 0 "[ . 1 . 2]"
1 81 LEU 5.056 0.168 6 0 "[ . 1 . 2]"
1 82 GLU 1.649 0.095 20 0 "[ . 1 . 2]"
1 83 GLU 2.113 0.152 9 0 "[ . 1 . 2]"
1 84 TYR 6.795 0.267 20 0 "[ . 1 . 2]"
1 85 CYS 2.981 0.148 1 0 "[ . 1 . 2]"
1 86 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 ASP 0.559 0.106 19 0 "[ . 1 . 2]"
1 88 ASN 15.031 0.788 13 6 "[* - . * 1 *+ . *2]"
1 89 PRO 2.115 0.191 6 0 "[ . 1 . 2]"
1 90 GLU 1.977 0.191 6 0 "[ . 1 . 2]"
1 91 THR 11.586 0.623 15 5 "[ - * 1* + * 2]"
1 92 ASN 5.624 0.289 4 0 "[ . 1 . 2]"
1 93 GLU 37.975 1.764 20 20 [**-****************+]
1 94 CYS 34.908 1.764 20 20 [*******************+]
1 95 ARG 2.884 0.367 16 0 "[ . 1 . 2]"
1 96 THR 0.471 0.096 5 0 "[ . 1 . 2]"
1 97 TYR 0.488 0.096 5 0 "[ . 1 . 2]"
1 98 ASP 0.226 0.132 19 0 "[ . 1 . 2]"
1 99 ASN 0.132 0.132 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 79 ASP H 1 79 ASP HB3 2.000 . 3.200 3.193 3.148 3.247 0.047 20 0 "[ . 1 . 2]" 1
2 1 78 SER H 1 79 ASP H 2.000 . 3.500 4.379 4.212 4.547 1.047 15 20 [**************+****-] 1
3 1 78 SER HA 1 79 ASP H 2.000 . 2.900 2.618 2.585 2.674 . 0 0 "[ . 1 . 2]" 1
4 1 81 LEU H 1 81 LEU HA 3.000 . 4.400 2.821 2.776 2.853 . 0 0 "[ . 1 . 2]" 1
5 1 81 LEU H 1 81 LEU QD 3.000 . 6.800 3.297 2.748 3.733 . 0 0 "[ . 1 . 2]" 1
6 1 78 SER HA 1 81 LEU H 2.000 . 3.200 3.356 3.334 3.368 0.168 6 0 "[ . 1 . 2]" 1
7 1 80 PRO HB3 1 81 LEU H 3.000 . 4.200 4.293 4.270 4.354 0.154 20 0 "[ . 1 . 2]" 1
8 1 79 ASP HA 1 81 LEU H 3.000 . 4.100 3.952 3.926 3.971 . 0 0 "[ . 1 . 2]" 1
9 1 81 LEU H 1 82 GLU H 2.000 . 3.500 2.638 2.486 2.788 . 0 0 "[ . 1 . 2]" 1
10 1 81 LEU HA 1 82 GLU H 3.000 . 3.700 3.522 3.463 3.571 . 0 0 "[ . 1 . 2]" 1
11 1 81 LEU HG 1 82 GLU H 3.000 . 4.000 3.473 1.988 4.025 0.025 18 0 "[ . 1 . 2]" 1
12 1 82 GLU H 1 83 GLU H 3.000 . 3.800 2.730 2.604 2.812 . 0 0 "[ . 1 . 2]" 1
13 1 82 GLU HA 1 83 GLU H 2.000 . 3.500 3.534 3.452 3.551 0.051 9 0 "[ . 1 . 2]" 1
14 1 83 GLU H 1 84 TYR H 2.000 . 3.500 2.625 2.549 2.930 . 0 0 "[ . 1 . 2]" 1
15 1 83 GLU H 1 85 CYS H 3.000 . 4.800 4.783 4.055 4.840 0.040 18 0 "[ . 1 . 2]" 1
16 1 81 LEU QD 1 83 GLU H 3.000 . 6.900 5.162 4.203 5.690 . 0 0 "[ . 1 . 2]" 1
17 1 81 LEU HA 1 84 TYR H 2.000 . 3.400 2.688 2.632 2.778 . 0 0 "[ . 1 . 2]" 1
18 1 84 TYR H 1 84 TYR HB3 3.000 . 3.500 3.368 2.842 3.443 . 0 0 "[ . 1 . 2]" 1
19 1 84 TYR H 1 84 TYR QD 3.000 . 7.700 2.975 2.799 3.427 . 0 0 "[ . 1 . 2]" 1
20 1 82 GLU HA 1 84 TYR H 3.000 . 4.000 4.042 4.013 4.095 0.095 20 0 "[ . 1 . 2]" 1
21 1 84 TYR QD 1 85 CYS HA 3.000 . 6.900 5.024 2.718 5.274 . 0 0 "[ . 1 . 2]" 1
22 1 84 TYR HA 1 84 TYR QD 3.000 . 6.200 2.486 2.136 3.703 . 0 0 "[ . 1 . 2]" 1
23 1 84 TYR QD 1 85 CYS H 3.000 . 7.700 4.275 2.301 4.475 . 0 0 "[ . 1 . 2]" 1
24 1 84 TYR QE 1 85 CYS HA 3.000 . 7.100 7.005 4.239 7.239 0.139 2 0 "[ . 1 . 2]" 1
25 1 83 GLU HA 1 84 TYR QE 3.000 . 7.500 7.508 6.811 7.652 0.152 9 0 "[ . 1 . 2]" 1
26 1 84 TYR QE 1 88 ASN HB3 3.000 . 6.700 6.504 5.635 6.807 0.107 4 0 "[ . 1 . 2]" 1
27 1 84 TYR H 1 85 CYS H 2.000 . 3.500 2.901 2.450 2.991 . 0 0 "[ . 1 . 2]" 1
28 1 84 TYR HB3 1 85 CYS H 3.000 . 4.100 2.647 2.464 4.099 . 0 0 "[ . 1 . 2]" 1
29 1 84 TYR HA 1 85 CYS H 3.000 . 3.900 3.585 3.556 3.614 . 0 0 "[ . 1 . 2]" 1
30 1 82 GLU HA 1 85 CYS H 3.000 . 4.400 3.814 2.865 3.958 . 0 0 "[ . 1 . 2]" 1
31 1 85 CYS H 1 86 LYS H 3.000 . 4.700 2.665 2.563 2.813 . 0 0 "[ . 1 . 2]" 1
32 1 85 CYS HA 1 86 LYS H 3.000 . 3.700 3.423 3.376 3.488 . 0 0 "[ . 1 . 2]" 1
33 1 86 LYS H 1 87 ASP H 3.000 . 3.500 2.416 2.248 2.562 . 0 0 "[ . 1 . 2]" 1
34 1 87 ASP H 1 87 ASP HB3 2.000 . 3.500 3.372 2.978 3.606 0.106 19 0 "[ . 1 . 2]" 1
35 1 86 LYS HA 1 87 ASP H 3.000 . 3.600 3.534 3.460 3.586 . 0 0 "[ . 1 . 2]" 1
36 1 87 ASP H 1 88 ASN H 2.000 . 3.000 2.365 2.210 2.585 . 0 0 "[ . 1 . 2]" 1
37 1 88 ASN H 1 88 ASN HB3 2.000 . 3.500 3.638 3.449 3.728 0.228 2 0 "[ . 1 . 2]" 1
38 1 88 ASN H 1 88 ASN HD21 3.000 . 3.200 2.224 1.794 3.222 0.022 13 0 "[ . 1 . 2]" 1
39 1 87 ASP HA 1 88 ASN H 3.000 . 3.600 3.465 3.285 3.594 . 0 0 "[ . 1 . 2]" 1
40 1 84 TYR QD 1 88 ASN H 3.000 . 6.200 5.215 4.270 5.491 . 0 0 "[ . 1 . 2]" 1
41 1 85 CYS HA 1 88 ASN H 3.000 . 3.600 3.087 2.761 3.689 0.089 20 0 "[ . 1 . 2]" 1
42 1 88 ASN H 1 89 PRO HD3 3.000 . 4.000 3.555 3.062 4.132 0.132 1 0 "[ . 1 . 2]" 1
43 1 84 TYR HB3 1 88 ASN H 3.000 . 4.500 4.649 4.608 4.767 0.267 20 0 "[ . 1 . 2]" 1
44 1 85 CYS HA 1 88 ASN HD21 2.000 . 3.500 3.484 1.894 3.648 0.148 1 0 "[ . 1 . 2]" 1
45 1 88 ASN HB3 1 88 ASN HD21 2.000 . 3.500 3.432 3.113 3.503 0.003 10 0 "[ . 1 . 2]" 1
46 1 84 TYR HA 1 88 ASN HD22 2.000 . 3.800 2.991 2.111 3.848 0.048 20 0 "[ . 1 . 2]" 1
47 1 88 ASN HB3 1 88 ASN HD22 2.000 . 4.000 4.022 3.864 4.048 0.048 10 0 "[ . 1 . 2]" 1
48 1 88 ASN HA 1 88 ASN HB3 2.000 . 3.000 2.409 2.296 2.575 . 0 0 "[ . 1 . 2]" 1
49 1 88 ASN HA 1 89 PRO HD3 2.000 . 2.900 2.774 2.498 2.930 0.030 3 0 "[ . 1 . 2]" 1
50 1 90 GLU H 1 90 GLU HB3 3.000 . 4.800 3.274 2.760 3.739 . 0 0 "[ . 1 . 2]" 1
51 1 90 GLU H 1 91 THR H 2.000 . 3.400 2.477 1.980 2.783 . 0 0 "[ . 1 . 2]" 1
52 1 89 PRO HD3 1 90 GLU H 3.000 . 4.100 4.142 3.701 4.291 0.191 6 0 "[ . 1 . 2]" 1
53 1 88 ASN HA 1 90 GLU H 3.000 . 4.500 3.481 3.221 3.827 . 0 0 "[ . 1 . 2]" 1
54 1 90 GLU HA 1 91 THR H 2.000 . 3.000 2.967 2.697 3.132 0.132 15 0 "[ . 1 . 2]" 1
55 1 91 THR H 1 91 THR MG 2.000 . 3.900 3.223 2.080 4.041 0.141 14 0 "[ . 1 . 2]" 1
56 1 88 ASN HA 1 91 THR H 3.000 . 5.000 4.428 3.038 5.133 0.133 20 0 "[ . 1 . 2]" 1
57 1 91 THR H 1 93 GLU H 2.000 . 3.400 3.480 2.743 3.693 0.293 9 0 "[ . 1 . 2]" 1
58 1 92 ASN H 1 92 ASN HD22 3.000 . 5.000 3.246 2.669 5.012 0.012 16 0 "[ . 1 . 2]" 1
59 1 91 THR HA 1 92 ASN H 3.000 . 3.700 3.351 3.034 3.501 . 0 0 "[ . 1 . 2]" 1
60 1 91 THR H 1 92 ASN H 3.000 . 4.100 1.896 1.719 2.132 0.081 16 0 "[ . 1 . 2]" 1
61 1 88 ASN HA 1 92 ASN H 3.000 . 5.000 4.718 3.738 5.146 0.146 20 0 "[ . 1 . 2]" 1
62 1 92 ASN HD21 1 94 CYS H 2.000 . 4.000 4.037 3.904 4.276 0.276 20 0 "[ . 1 . 2]" 1
63 1 92 ASN H 1 93 GLU H 3.000 . 3.800 2.545 1.822 2.981 . 0 0 "[ . 1 . 2]" 1
64 1 92 ASN HA 1 93 GLU H 2.000 . 3.500 3.357 3.082 3.486 . 0 0 "[ . 1 . 2]" 1
65 1 93 GLU H 1 94 CYS H 2.000 . 3.400 1.913 1.689 2.454 0.111 5 0 "[ . 1 . 2]" 1
66 1 93 GLU H 1 94 CYS HA 2.000 . 3.100 4.304 4.039 4.864 1.764 20 20 [************-******+] 1
67 1 91 THR HA 1 93 GLU H 2.000 . 3.500 3.545 2.352 4.123 0.623 15 5 "[ - * 1* + * 2]" 1
68 1 91 THR MG 1 93 GLU H 3.000 . 5.000 4.599 4.168 5.017 0.017 14 0 "[ . 1 . 2]" 1
69 1 88 ASN HA 1 93 GLU H 3.000 . 5.000 5.031 4.437 5.788 0.788 13 6 "[* - . * 1 *+ . *2]" 1
70 1 94 CYS H 1 94 CYS HB3 2.000 . 2.700 2.791 2.218 3.356 0.656 20 1 "[ . 1 . +]" 1
71 1 93 GLU HA 1 94 CYS H 3.000 . 3.700 3.272 3.064 3.471 . 0 0 "[ . 1 . 2]" 1
72 1 91 THR MG 1 94 CYS H 3.000 . 5.500 4.329 3.820 4.799 . 0 0 "[ . 1 . 2]" 1
73 1 94 CYS H 1 95 ARG H 2.000 . 3.000 2.839 2.475 3.202 0.202 16 0 "[ . 1 . 2]" 1
74 1 92 ASN HA 1 94 CYS H 3.000 . 4.000 3.771 2.693 4.289 0.289 4 0 "[ . 1 . 2]" 1
75 1 91 THR HA 1 94 CYS H 3.000 . 3.900 2.985 2.590 3.847 . 0 0 "[ . 1 . 2]" 1
76 1 94 CYS HA 1 95 ARG H 3.000 . 4.100 3.057 2.793 3.434 . 0 0 "[ . 1 . 2]" 1
77 1 91 THR HA 1 95 ARG H 3.000 . 5.000 4.115 2.468 5.367 0.367 16 0 "[ . 1 . 2]" 1
78 1 96 THR H 1 96 THR HB 2.000 . 3.200 2.968 2.506 3.287 0.087 10 0 "[ . 1 . 2]" 1
79 1 96 THR H 1 96 THR MG 2.000 . 4.100 3.663 2.732 4.104 0.004 10 0 "[ . 1 . 2]" 1
80 1 97 TYR H 1 97 TYR HB3 2.000 . 3.200 3.005 2.558 3.278 0.078 19 0 "[ . 1 . 2]" 1
81 1 96 THR HB 1 97 TYR H 2.000 . 3.100 2.549 2.091 3.196 0.096 5 0 "[ . 1 . 2]" 1
82 1 96 THR MG 1 97 TYR H 2.000 . 4.900 2.704 1.942 3.862 . 0 0 "[ . 1 . 2]" 1
83 1 97 TYR H 1 97 TYR QD 3.000 . 7.200 3.977 2.678 4.499 . 0 0 "[ . 1 . 2]" 1
84 1 97 TYR HA 1 97 TYR QD 3.000 . 6.700 2.636 2.077 3.358 . 0 0 "[ . 1 . 2]" 1
85 1 97 TYR HB3 1 97 TYR QD 3.000 . 6.100 2.381 2.279 2.754 . 0 0 "[ . 1 . 2]" 1
86 1 98 ASP H 1 98 ASP HB3 2.000 . 3.400 3.138 2.711 3.442 0.042 2 0 "[ . 1 . 2]" 1
87 1 97 TYR HB3 1 98 ASP H 2.000 . 3.400 2.321 1.929 3.408 0.008 1 0 "[ . 1 . 2]" 1
88 1 97 TYR QD 1 98 ASP H 2.000 . 6.100 3.330 2.152 4.588 . 0 0 "[ . 1 . 2]" 1
89 1 98 ASP HA 1 99 ASN H 2.000 . 2.700 2.417 2.206 2.832 0.132 19 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 2
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 7.346
_Distance_constraint_stats_list.Viol_max 0.076
_Distance_constraint_stats_list.Viol_rms 0.0148
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0160
_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 81 LEU 0.181 0.076 20 0 "[ . 1 . 2]"
1 82 GLU 0.186 0.037 12 0 "[ . 1 . 2]"
1 85 CYS 0.181 0.076 20 0 "[ . 1 . 2]"
1 86 LYS 0.186 0.037 12 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 82 GLU O 1 86 LYS H 1.900 . 2.500 2.459 1.955 2.537 0.037 12 0 "[ . 1 . 2]" 2
2 1 81 LEU O 1 85 CYS H 1.900 . 2.500 2.460 2.279 2.576 0.076 20 0 "[ . 1 . 2]" 2
stop_
save_
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