NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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406050 |
1xgb   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xgb
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 104
_Distance_constraint_stats_list.Viol_count 331
_Distance_constraint_stats_list.Viol_total 466.713
_Distance_constraint_stats_list.Viol_max 0.191
_Distance_constraint_stats_list.Viol_rms 0.0251
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0588
_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 GLU 0.025 0.013 1 0 "[ . 1 . 2 ]"
1 2 CYS 1.027 0.123 6 0 "[ . 1 . 2 ]"
1 3 CYS 1.417 0.179 6 0 "[ . 1 . 2 ]"
1 4 ASN 6.172 0.170 15 0 "[ . 1 . 2 ]"
1 5 PRO 3.533 0.170 15 0 "[ . 1 . 2 ]"
1 6 ALA 0.088 0.082 13 0 "[ . 1 . 2 ]"
1 7 CYS 1.160 0.089 13 0 "[ . 1 . 2 ]"
1 8 GLY 1.589 0.144 16 0 "[ . 1 . 2 ]"
1 9 ARG 2.691 0.144 16 0 "[ . 1 . 2 ]"
1 10 HIS 1.617 0.101 19 0 "[ . 1 . 2 ]"
1 11 TYR 4.835 0.170 11 0 "[ . 1 . 2 ]"
1 12 SER 1.256 0.070 2 0 "[ . 1 . 2 ]"
1 13 CYS 4.066 0.191 5 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 GLU HA 1 2 CYS H 0.000 . 3.500 2.580 2.072 3.513 0.013 1 0 "[ . 1 . 2 ]" 1
2 1 1 GLU QB 1 2 CYS H 0.000 . 5.500 2.928 1.745 3.954 . 0 0 "[ . 1 . 2 ]" 1
3 1 1 GLU QB 1 2 CYS HA 0.000 . 6.000 4.433 3.636 5.152 . 0 0 "[ . 1 . 2 ]" 1
4 1 1 GLU QG 1 2 CYS HA 0.000 . 6.000 4.624 3.469 5.495 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 CYS H 1 2 CYS QB 0.000 . 3.700 2.790 2.141 3.405 . 0 0 "[ . 1 . 2 ]" 1
6 1 2 CYS H 1 3 CYS H 0.000 . 6.000 3.884 2.968 4.606 . 0 0 "[ . 1 . 2 ]" 1
7 1 2 CYS HA 1 3 CYS H 0.000 . 2.700 2.240 2.076 2.546 . 0 0 "[ . 1 . 2 ]" 1
8 1 2 CYS HA 1 11 TYR QB 0.000 . 4.500 3.768 3.472 3.962 . 0 0 "[ . 1 . 2 ]" 1
9 1 2 CYS HA 1 13 CYS HB2 0.000 . 3.500 2.659 1.876 3.586 0.086 16 0 "[ . 1 . 2 ]" 1
10 1 2 CYS HA 1 13 CYS HB3 0.000 . 3.500 2.860 1.868 3.623 0.123 6 0 "[ . 1 . 2 ]" 1
11 1 2 CYS QB 1 4 ASN HA 0.000 . 6.000 5.324 5.025 5.489 . 0 0 "[ . 1 . 2 ]" 1
12 1 2 CYS QB 1 13 CYS HB2 0.000 . 4.500 3.268 2.553 4.082 . 0 0 "[ . 1 . 2 ]" 1
13 1 2 CYS QB 1 13 CYS HB3 0.000 . 4.500 3.579 2.839 4.113 . 0 0 "[ . 1 . 2 ]" 1
14 1 3 CYS H 1 3 CYS HA 0.000 . 2.700 2.449 2.330 2.879 0.179 6 0 "[ . 1 . 2 ]" 1
15 1 3 CYS H 1 3 CYS HB2 0.000 . 4.000 3.090 2.658 3.320 . 0 0 "[ . 1 . 2 ]" 1
16 1 3 CYS H 1 3 CYS HB3 0.000 . 4.000 3.950 3.736 4.062 0.062 9 0 "[ . 1 . 2 ]" 1
17 1 3 CYS H 1 4 ASN H 0.000 . 3.500 3.118 2.809 3.530 0.030 10 0 "[ . 1 . 2 ]" 1
18 1 3 CYS HA 1 4 ASN H 0.000 . 3.500 2.489 2.375 2.605 . 0 0 "[ . 1 . 2 ]" 1
19 1 3 CYS HA 1 6 ALA HA 0.000 . 5.000 4.149 3.759 4.679 . 0 0 "[ . 1 . 2 ]" 1
20 1 3 CYS HA 1 7 CYS H 0.000 . 5.000 2.084 1.754 2.554 . 0 0 "[ . 1 . 2 ]" 1
21 1 3 CYS HB2 1 4 ASN H 0.000 . 5.000 4.420 4.310 4.560 . 0 0 "[ . 1 . 2 ]" 1
22 1 3 CYS HB2 1 6 ALA HA 0.000 . 4.500 4.034 3.560 4.505 0.005 19 0 "[ . 1 . 2 ]" 1
23 1 3 CYS HB2 1 7 CYS H 0.000 . 5.000 3.672 3.371 3.995 . 0 0 "[ . 1 . 2 ]" 1
24 1 3 CYS HB2 1 7 CYS HA 0.000 . 5.000 4.779 4.217 5.054 0.054 12 0 "[ . 1 . 2 ]" 1
25 1 3 CYS HB3 1 4 ASN H 0.000 . 5.000 4.317 4.230 4.377 . 0 0 "[ . 1 . 2 ]" 1
26 1 3 CYS HB3 1 6 ALA HA 0.000 . 4.500 2.526 2.152 2.929 . 0 0 "[ . 1 . 2 ]" 1
27 1 3 CYS HB3 1 7 CYS H 0.000 . 5.000 2.309 1.898 2.778 . 0 0 "[ . 1 . 2 ]" 1
28 1 3 CYS HB3 1 7 CYS HA 0.000 . 5.000 3.807 3.363 4.268 . 0 0 "[ . 1 . 2 ]" 1
29 1 4 ASN H 1 4 ASN HB2 0.000 . 3.500 3.595 3.562 3.638 0.138 12 0 "[ . 1 . 2 ]" 1
30 1 4 ASN H 1 4 ASN HB3 0.000 . 3.500 3.169 2.979 3.460 . 0 0 "[ . 1 . 2 ]" 1
31 1 4 ASN H 1 10 HIS HA 0.000 . 6.000 6.043 5.880 6.101 0.101 19 0 "[ . 1 . 2 ]" 1
32 1 4 ASN HA 1 4 ASN HB2 0.000 . 2.700 2.534 2.428 2.651 . 0 0 "[ . 1 . 2 ]" 1
33 1 4 ASN HA 1 4 ASN HB3 0.000 . 2.700 2.224 2.161 2.279 . 0 0 "[ . 1 . 2 ]" 1
34 1 4 ASN HA 1 5 PRO HA 0.000 . 2.700 1.942 1.851 2.040 . 0 0 "[ . 1 . 2 ]" 1
35 1 4 ASN HA 1 5 PRO HB2 0.000 . 4.500 4.453 4.423 4.502 0.002 14 0 "[ . 1 . 2 ]" 1
36 1 4 ASN HA 1 5 PRO HB3 0.000 . 4.500 4.154 4.041 4.248 . 0 0 "[ . 1 . 2 ]" 1
37 1 4 ASN HA 1 6 ALA H 0.000 . 4.000 3.538 3.236 3.641 . 0 0 "[ . 1 . 2 ]" 1
38 1 4 ASN HA 1 6 ALA HA 0.000 . 5.000 4.226 4.040 4.481 . 0 0 "[ . 1 . 2 ]" 1
39 1 4 ASN HB2 1 5 PRO HA 0.000 . 3.500 3.239 2.922 3.513 0.013 5 0 "[ . 1 . 2 ]" 1
40 1 4 ASN HB3 1 5 PRO HA 0.000 . 3.500 3.612 3.561 3.670 0.170 15 0 "[ . 1 . 2 ]" 1
41 1 5 PRO HA 1 5 PRO HB2 0.000 . 2.700 2.735 2.724 2.749 0.049 16 0 "[ . 1 . 2 ]" 1
42 1 5 PRO HA 1 5 PRO HB3 0.000 . 2.700 2.275 2.261 2.287 . 0 0 "[ . 1 . 2 ]" 1
43 1 5 PRO HA 1 6 ALA MB 0.000 . 6.500 4.449 4.408 4.526 . 0 0 "[ . 1 . 2 ]" 1
44 1 5 PRO HB2 1 6 ALA H 0.000 . 5.000 3.610 3.396 3.974 . 0 0 "[ . 1 . 2 ]" 1
45 1 5 PRO HB3 1 6 ALA H 0.000 . 5.000 4.329 4.224 4.509 . 0 0 "[ . 1 . 2 ]" 1
46 1 5 PRO QD 1 6 ALA H 0.000 . 4.500 2.215 2.052 2.502 . 0 0 "[ . 1 . 2 ]" 1
47 1 5 PRO HG2 1 6 ALA H 0.000 . 5.000 3.154 2.885 3.717 . 0 0 "[ . 1 . 2 ]" 1
48 1 5 PRO HG2 1 7 CYS QB 3.500 3.500 18.500 7.666 7.299 8.501 . 0 0 "[ . 1 . 2 ]" 1
49 1 5 PRO HG3 1 6 ALA H 0.000 . 5.000 4.272 4.090 4.636 . 0 0 "[ . 1 . 2 ]" 1
50 1 5 PRO HG3 1 7 CYS QB 3.500 3.500 18.500 8.862 8.579 9.620 . 0 0 "[ . 1 . 2 ]" 1
51 1 6 ALA H 1 7 CYS H 0.000 . 3.500 2.847 2.592 3.582 0.082 13 0 "[ . 1 . 2 ]" 1
52 1 6 ALA HA 1 7 CYS H 0.000 . 2.700 2.465 2.011 2.605 . 0 0 "[ . 1 . 2 ]" 1
53 1 6 ALA HA 1 7 CYS HA 0.000 . 6.000 4.644 4.384 4.754 . 0 0 "[ . 1 . 2 ]" 1
54 1 6 ALA MB 1 7 CYS H 0.000 . 5.000 3.676 3.338 3.722 . 0 0 "[ . 1 . 2 ]" 1
55 1 6 ALA MB 1 7 CYS HA 0.000 . 6.500 5.109 4.962 5.150 . 0 0 "[ . 1 . 2 ]" 1
56 1 6 ALA MB 1 11 TYR QD 0.000 . 8.500 5.579 5.403 5.863 . 0 0 "[ . 1 . 2 ]" 1
57 1 6 ALA MB 1 11 TYR QE 0.000 . 9.000 4.857 4.005 5.733 . 0 0 "[ . 1 . 2 ]" 1
58 1 7 CYS H 1 7 CYS QB 0.000 . 3.700 3.231 2.971 3.437 . 0 0 "[ . 1 . 2 ]" 1
59 1 7 CYS H 1 8 GLY H 0.000 . 3.500 2.972 2.785 3.589 0.089 13 0 "[ . 1 . 2 ]" 1
60 1 7 CYS H 1 11 TYR H 0.000 . 5.000 4.331 4.066 5.017 0.017 13 0 "[ . 1 . 2 ]" 1
61 1 7 CYS HA 1 8 GLY H 0.000 . 3.500 2.878 2.614 3.522 0.022 19 0 "[ . 1 . 2 ]" 1
62 1 7 CYS HA 1 10 HIS HA 0.000 . 3.000 2.634 2.335 2.908 . 0 0 "[ . 1 . 2 ]" 1
63 1 7 CYS HB2 1 10 HIS H 0.000 . 5.000 4.433 3.665 5.024 0.024 16 0 "[ . 1 . 2 ]" 1
64 1 7 CYS HB2 1 11 TYR H 0.000 . 5.000 4.950 4.443 5.060 0.060 6 0 "[ . 1 . 2 ]" 1
65 1 7 CYS HB3 1 10 HIS H 0.000 . 5.000 3.596 2.783 4.190 . 0 0 "[ . 1 . 2 ]" 1
66 1 7 CYS HB3 1 11 TYR H 0.000 . 5.000 3.925 3.565 4.288 . 0 0 "[ . 1 . 2 ]" 1
67 1 8 GLY H 1 8 GLY HA2 0.000 . 3.000 2.768 2.363 2.854 . 0 0 "[ . 1 . 2 ]" 1
68 1 8 GLY H 1 8 GLY HA3 0.000 . 3.000 2.390 2.332 2.899 . 0 0 "[ . 1 . 2 ]" 1
69 1 8 GLY HA2 1 9 ARG HD2 0.000 . 6.000 5.575 4.369 6.144 0.144 16 0 "[ . 1 . 2 ]" 1
70 1 8 GLY HA2 1 9 ARG HG2 0.000 . 5.000 4.675 4.301 5.023 0.023 16 0 "[ . 1 . 2 ]" 1
71 1 8 GLY HA3 1 9 ARG HD3 0.000 . 6.000 4.793 3.582 5.813 . 0 0 "[ . 1 . 2 ]" 1
72 1 8 GLY HA3 1 9 ARG HG3 0.000 . 5.000 4.860 2.926 5.051 0.051 13 0 "[ . 1 . 2 ]" 1
73 1 9 ARG H 1 11 TYR HB2 0.000 . 6.000 5.678 5.322 6.015 0.015 13 0 "[ . 1 . 2 ]" 1
74 1 9 ARG H 1 11 TYR HB3 0.000 . 6.000 6.033 5.986 6.068 0.068 13 0 "[ . 1 . 2 ]" 1
75 1 9 ARG HA 1 10 HIS H 0.000 . 3.500 3.064 2.798 3.469 . 0 0 "[ . 1 . 2 ]" 1
76 1 9 ARG HB2 1 10 HIS HD2 0.000 . 6.000 5.789 5.534 6.072 0.072 11 0 "[ . 1 . 2 ]" 1
77 1 9 ARG HB2 1 11 TYR QD 0.000 . 7.500 3.525 3.026 4.225 . 0 0 "[ . 1 . 2 ]" 1
78 1 9 ARG HB2 1 11 TYR QE 0.000 . 8.500 2.852 2.434 3.641 . 0 0 "[ . 1 . 2 ]" 1
79 1 9 ARG HB3 1 10 HIS HD2 0.000 . 6.000 5.377 4.817 6.031 0.031 10 0 "[ . 1 . 2 ]" 1
80 1 9 ARG HB3 1 11 TYR QD 0.000 . 7.500 4.963 4.503 5.673 . 0 0 "[ . 1 . 2 ]" 1
81 1 9 ARG HB3 1 11 TYR QE 0.000 . 8.500 4.270 3.892 5.162 . 0 0 "[ . 1 . 2 ]" 1
82 1 9 ARG QG 1 11 TYR QD 0.000 . 8.500 4.423 4.049 4.925 . 0 0 "[ . 1 . 2 ]" 1
83 1 10 HIS H 1 11 TYR H 0.000 . 3.500 2.884 2.065 3.180 . 0 0 "[ . 1 . 2 ]" 1
84 1 10 HIS HA 1 11 TYR H 0.000 . 3.500 2.310 2.164 2.565 . 0 0 "[ . 1 . 2 ]" 1
85 1 10 HIS HA 1 11 TYR HB2 0.000 . 6.000 4.658 4.522 4.907 . 0 0 "[ . 1 . 2 ]" 1
86 1 10 HIS HA 1 11 TYR HB3 0.000 . 6.000 5.749 5.634 5.945 . 0 0 "[ . 1 . 2 ]" 1
87 1 11 TYR H 1 11 TYR HA 0.000 . 2.700 2.795 2.744 2.870 0.170 11 0 "[ . 1 . 2 ]" 1
88 1 11 TYR H 1 11 TYR HB2 0.000 . 4.000 2.629 2.502 2.771 . 0 0 "[ . 1 . 2 ]" 1
89 1 11 TYR H 1 11 TYR HB3 0.000 . 4.000 3.542 3.515 3.589 . 0 0 "[ . 1 . 2 ]" 1
90 1 11 TYR H 1 11 TYR QD 0.000 . 3.500 2.356 1.961 2.927 . 0 0 "[ . 1 . 2 ]" 1
91 1 11 TYR H 1 12 SER H 0.000 . 5.000 4.600 4.502 4.673 . 0 0 "[ . 1 . 2 ]" 1
92 1 11 TYR HA 1 12 SER H 0.000 . 2.700 2.390 2.260 2.561 . 0 0 "[ . 1 . 2 ]" 1
93 1 11 TYR HB2 1 12 SER H 0.000 . 3.500 3.478 3.206 3.570 0.070 2 0 "[ . 1 . 2 ]" 1
94 1 11 TYR HB2 1 12 SER HA 0.000 . 5.000 4.913 4.568 5.070 0.070 24 0 "[ . 1 . 2 ]" 1
95 1 11 TYR HB3 1 12 SER H 0.000 . 3.500 2.531 2.186 2.723 . 0 0 "[ . 1 . 2 ]" 1
96 1 11 TYR HB3 1 12 SER HA 0.000 . 5.000 4.895 4.611 5.032 0.032 12 0 "[ . 1 . 2 ]" 1
97 1 11 TYR QD 1 12 SER H 0.000 . 6.500 3.957 3.702 4.122 . 0 0 "[ . 1 . 2 ]" 1
98 1 12 SER H 1 12 SER QB 0.000 . 3.700 2.480 2.275 2.963 . 0 0 "[ . 1 . 2 ]" 1
99 1 12 SER H 1 13 CYS H 0.000 . 5.000 4.457 3.988 4.656 . 0 0 "[ . 1 . 2 ]" 1
100 1 12 SER HA 1 13 CYS H 0.000 . 2.700 2.258 2.077 2.770 0.070 24 0 "[ . 1 . 2 ]" 1
101 1 12 SER QB 1 13 CYS H 0.000 . 4.500 3.299 1.829 3.960 . 0 0 "[ . 1 . 2 ]" 1
102 1 13 CYS H 1 13 CYS HA 0.000 . 2.700 2.691 2.315 2.876 0.176 18 0 "[ . 1 . 2 ]" 1
103 1 13 CYS H 1 13 CYS HB2 0.000 . 3.500 2.998 2.322 3.564 0.064 21 0 "[ . 1 . 2 ]" 1
104 1 13 CYS H 1 13 CYS HB3 0.000 . 3.500 3.173 2.497 3.691 0.191 5 0 "[ . 1 . 2 ]" 1
stop_
save_
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