NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572654 |
2mdq   |
19501 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mdq
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 112
_Distance_constraint_stats_list.Viol_count 488
_Distance_constraint_stats_list.Viol_total 761.726
_Distance_constraint_stats_list.Viol_max 0.238
_Distance_constraint_stats_list.Viol_rms 0.0386
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0170
_Distance_constraint_stats_list.Viol_average_violations_only 0.0780
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 7.146 0.218 20 0 "[ . 1 . 2]"
1 3 CYS 10.153 0.186 13 0 "[ . 1 . 2]"
1 4 SER 3.975 0.186 13 0 "[ . 1 . 2]"
1 5 HIS 1.878 0.146 12 0 "[ . 1 . 2]"
1 6 PRO 0.339 0.053 12 0 "[ . 1 . 2]"
1 7 ALA 0.237 0.045 5 0 "[ . 1 . 2]"
1 8 CYS 1.546 0.238 12 0 "[ . 1 . 2]"
1 9 ASN 6.441 0.238 12 0 "[ . 1 . 2]"
1 10 VAL 2.552 0.138 4 0 "[ . 1 . 2]"
1 11 ASP 0.767 0.093 20 0 "[ . 1 . 2]"
1 12 HIS 6.829 0.189 6 0 "[ . 1 . 2]"
1 13 PRO 1.775 0.156 12 0 "[ . 1 . 2]"
1 14 GLU 4.640 0.212 11 0 "[ . 1 . 2]"
1 15 ILE 1.899 0.117 20 0 "[ . 1 . 2]"
1 16 CYS 5.592 0.178 20 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 GLY QA 1 3 CYS H 3.670 . 5.540 3.270 3.072 3.557 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB2 2.520 . 3.240 2.016 1.972 2.119 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB3 2.710 2.100 3.320 3.405 3.379 3.444 0.124 20 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 3 CYS H 2.780 . 3.760 2.674 2.491 2.798 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 2 CYS HB2 2.255 . 2.710 2.846 2.832 2.928 0.218 20 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 2 CYS HB3 2.335 . 2.870 2.630 2.567 2.677 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 3 CYS H 2.550 . 3.300 3.371 3.331 3.404 0.104 10 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 5 HIS CD2 3.185 . 4.570 3.537 2.898 4.625 0.055 19 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 5 HIS QB 3.485 . 5.170 2.285 1.900 2.769 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HB2 1 3 CYS H 2.470 . 3.140 3.153 2.974 3.190 0.050 9 0 "[ . 1 . 2]" 1
11 1 2 CYS HB3 1 3 CYS H 2.705 . 3.610 3.629 3.326 3.699 0.089 12 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 3 CYS HB2 2.285 . 2.770 2.260 2.181 2.402 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS H 1 3 CYS HB3 2.610 . 3.420 3.506 3.459 3.542 0.122 4 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 4 SER H 2.395 . 2.990 2.519 2.360 2.654 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 3 CYS HB2 2.410 . 3.020 2.953 2.907 2.986 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS HA 1 4 SER H 2.550 . 3.300 3.367 3.317 3.477 0.177 20 0 "[ . 1 . 2]" 1
17 1 3 CYS HA 1 4 SER QB 3.735 . 5.670 5.369 5.109 5.433 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 5 HIS H 3.000 . 4.200 3.387 3.116 3.732 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 5 HIS QB 3.150 . 4.500 4.589 4.508 4.646 0.146 12 0 "[ . 1 . 2]" 1
20 1 3 CYS HA 1 9 ASN HB2 3.340 . 4.880 3.165 2.682 3.555 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HA 1 9 ASN HB3 3.325 . 4.850 4.497 4.114 4.883 0.033 17 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 9 ASN QD 3.570 . 5.340 2.096 1.850 2.913 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS HB2 1 4 SER H 2.520 . 3.240 2.850 2.459 3.194 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HB3 1 4 SER H 2.565 . 3.330 3.460 3.380 3.516 0.186 13 0 "[ . 1 . 2]" 1
25 1 4 SER H 1 4 SER QB 2.990 . 4.180 2.551 2.340 2.911 . 0 0 "[ . 1 . 2]" 1
26 1 4 SER H 1 5 HIS H 2.240 . 2.680 2.565 2.402 2.693 0.013 16 0 "[ . 1 . 2]" 1
27 1 4 SER HA 1 5 HIS HA 3.605 . 5.410 4.615 4.537 4.741 . 0 0 "[ . 1 . 2]" 1
28 1 4 SER QB 1 5 HIS CD2 4.090 . 6.380 3.624 3.141 4.571 . 0 0 "[ . 1 . 2]" 1
29 1 4 SER QB 1 5 HIS H 3.830 . 5.860 3.355 2.739 3.948 . 0 0 "[ . 1 . 2]" 1
30 1 5 HIS H 1 5 HIS QB 2.910 . 4.020 2.334 2.111 2.472 . 0 0 "[ . 1 . 2]" 1
31 1 5 HIS HA 1 6 PRO QB 4.090 . 6.380 4.626 4.486 4.809 . 0 0 "[ . 1 . 2]" 1
32 1 5 HIS HA 1 6 PRO HD2 2.315 . 2.830 2.362 1.947 2.764 . 0 0 "[ . 1 . 2]" 1
33 1 5 HIS HA 1 6 PRO QD 2.070 . 2.340 2.025 1.905 2.108 . 0 0 "[ . 1 . 2]" 1
34 1 5 HIS HA 1 6 PRO HD3 2.315 . 2.830 2.288 2.028 2.845 0.015 18 0 "[ . 1 . 2]" 1
35 1 5 HIS HA 1 6 PRO HG2 3.650 . 5.500 4.439 4.070 4.707 . 0 0 "[ . 1 . 2]" 1
36 1 5 HIS HA 1 6 PRO HG3 3.650 . 5.500 4.404 4.218 4.520 . 0 0 "[ . 1 . 2]" 1
37 1 5 HIS QB 1 7 ALA H 3.440 . 5.080 3.416 2.881 3.866 . 0 0 "[ . 1 . 2]" 1
38 1 5 HIS QB 1 8 CYS H 3.220 . 4.640 2.602 2.210 2.900 . 0 0 "[ . 1 . 2]" 1
39 1 6 PRO HA 1 7 ALA H 2.675 . 3.550 3.557 3.534 3.588 0.038 19 0 "[ . 1 . 2]" 1
40 1 6 PRO HA 1 7 ALA MB 4.160 . 6.520 5.045 5.024 5.064 . 0 0 "[ . 1 . 2]" 1
41 1 6 PRO HA 1 9 ASN HB2 2.440 . 3.080 2.881 2.430 3.133 0.053 12 0 "[ . 1 . 2]" 1
42 1 6 PRO HA 1 9 ASN HB3 2.610 . 3.420 3.098 2.586 3.448 0.028 19 0 "[ . 1 . 2]" 1
43 1 6 PRO QB 1 7 ALA H 3.100 . 4.400 2.606 2.305 3.121 . 0 0 "[ . 1 . 2]" 1
44 1 6 PRO QD 1 7 ALA H 3.125 . 4.450 2.920 2.175 3.218 . 0 0 "[ . 1 . 2]" 1
45 1 6 PRO QD 1 7 ALA MB 4.045 . 6.290 4.250 3.473 4.554 . 0 0 "[ . 1 . 2]" 1
46 1 6 PRO HG2 1 7 ALA H 3.650 . 5.500 3.617 2.131 4.249 . 0 0 "[ . 1 . 2]" 1
47 1 6 PRO HG3 1 7 ALA H 3.650 . 5.500 4.412 3.618 4.662 . 0 0 "[ . 1 . 2]" 1
48 1 7 ALA H 1 7 ALA MB 2.995 . 4.190 2.279 2.246 2.330 . 0 0 "[ . 1 . 2]" 1
49 1 7 ALA H 1 8 CYS H 2.485 . 3.170 2.599 2.528 2.696 . 0 0 "[ . 1 . 2]" 1
50 1 7 ALA HA 1 10 VAL H 3.075 . 4.350 3.997 3.471 4.395 0.045 5 0 "[ . 1 . 2]" 1
51 1 7 ALA HA 1 10 VAL QG 4.485 . 7.170 3.011 2.291 3.621 . 0 0 "[ . 1 . 2]" 1
52 1 7 ALA MB 1 8 CYS H 3.570 . 5.340 2.733 2.493 3.010 . 0 0 "[ . 1 . 2]" 1
53 1 7 ALA MB 1 8 CYS HA 4.160 . 6.520 3.890 3.804 4.016 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 9 ASN H 2.270 . 2.740 2.271 2.026 2.701 . 0 0 "[ . 1 . 2]" 1
55 1 8 CYS QB 1 9 ASN H 3.395 . 4.990 3.056 2.786 3.598 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS QB 1 9 ASN QD 3.575 . 5.350 5.416 5.115 5.588 0.238 12 0 "[ . 1 . 2]" 1
57 1 9 ASN H 1 9 ASN HA 2.400 . 3.000 2.829 2.757 2.906 . 0 0 "[ . 1 . 2]" 1
58 1 9 ASN H 1 9 ASN HB2 2.255 . 2.710 2.314 2.219 2.547 . 0 0 "[ . 1 . 2]" 1
59 1 9 ASN H 1 9 ASN HB3 2.300 . 2.800 2.559 2.391 2.702 . 0 0 "[ . 1 . 2]" 1
60 1 9 ASN H 1 9 ASN QD 3.570 . 5.340 4.178 4.062 4.384 . 0 0 "[ . 1 . 2]" 1
61 1 9 ASN HA 1 9 ASN HB3 2.335 . 2.870 2.964 2.922 2.989 0.119 20 0 "[ . 1 . 2]" 1
62 1 9 ASN HA 1 9 ASN QD 3.190 . 4.580 2.986 1.763 3.890 0.037 20 0 "[ . 1 . 2]" 1
63 1 9 ASN HA 1 10 VAL H 2.610 . 3.420 3.438 3.390 3.515 0.095 20 0 "[ . 1 . 2]" 1
64 1 9 ASN HA 1 12 HIS CD2 3.280 . 4.760 4.778 4.251 4.888 0.128 12 0 "[ . 1 . 2]" 1
65 1 9 ASN HB2 1 9 ASN QD 2.530 . 3.260 2.243 2.055 3.017 . 0 0 "[ . 1 . 2]" 1
66 1 9 ASN HB2 1 10 VAL H 2.625 . 3.450 3.508 3.481 3.588 0.138 4 0 "[ . 1 . 2]" 1
67 1 9 ASN HB3 1 10 VAL H 2.315 . 2.830 2.299 2.182 2.555 . 0 0 "[ . 1 . 2]" 1
68 1 10 VAL H 1 10 VAL HB 2.380 . 2.960 2.565 2.451 2.685 . 0 0 "[ . 1 . 2]" 1
69 1 10 VAL H 1 10 VAL QG 3.785 . 5.770 2.040 1.813 2.218 . 0 0 "[ . 1 . 2]" 1
70 1 10 VAL HA 1 10 VAL HB 2.365 . 2.930 2.809 2.417 3.011 0.081 4 0 "[ . 1 . 2]" 1
71 1 11 ASP HA 1 11 ASP HB2 2.350 . 2.900 2.449 2.368 2.511 . 0 0 "[ . 1 . 2]" 1
72 1 11 ASP HA 1 11 ASP HB3 2.380 . 2.960 2.434 2.369 2.548 . 0 0 "[ . 1 . 2]" 1
73 1 11 ASP HA 1 12 HIS H 2.470 . 3.140 3.174 3.088 3.233 0.093 20 0 "[ . 1 . 2]" 1
74 1 11 ASP HA 1 13 PRO HD2 3.650 . 5.500 4.837 4.396 5.323 . 0 0 "[ . 1 . 2]" 1
75 1 11 ASP HA 1 13 PRO HD3 3.650 . 5.500 3.166 2.958 3.567 . 0 0 "[ . 1 . 2]" 1
76 1 12 HIS H 1 12 HIS HB2 2.535 . 3.270 2.350 2.272 2.444 . 0 0 "[ . 1 . 2]" 1
77 1 12 HIS H 1 12 HIS HB3 2.610 . 3.420 3.556 3.504 3.609 0.189 6 0 "[ . 1 . 2]" 1
78 1 12 HIS HA 1 12 HIS HB2 2.335 . 2.870 2.957 2.933 2.978 0.108 19 0 "[ . 1 . 2]" 1
79 1 12 HIS HA 1 13 PRO HD2 2.660 . 3.520 2.727 2.188 3.124 . 0 0 "[ . 1 . 2]" 1
80 1 12 HIS HA 1 13 PRO QD 2.250 . 2.700 2.231 2.060 2.430 . 0 0 "[ . 1 . 2]" 1
81 1 12 HIS HA 1 13 PRO HD3 2.660 . 3.520 2.452 2.125 2.981 . 0 0 "[ . 1 . 2]" 1
82 1 12 HIS HA 1 14 GLU H 3.465 . 5.130 3.407 3.057 3.840 . 0 0 "[ . 1 . 2]" 1
83 1 12 HIS HB2 1 15 ILE HB 2.935 . 4.070 3.377 3.006 4.048 . 0 0 "[ . 1 . 2]" 1
84 1 12 HIS HB2 1 15 ILE MD 3.620 . 5.440 4.984 3.546 5.519 0.079 17 0 "[ . 1 . 2]" 1
85 1 12 HIS HB2 1 15 ILE QG 3.015 . 4.230 3.944 3.518 4.257 0.027 7 0 "[ . 1 . 2]" 1
86 1 12 HIS HB3 1 15 ILE HB 3.650 . 5.500 2.271 1.819 3.573 . 0 0 "[ . 1 . 2]" 1
87 1 12 HIS HB3 1 15 ILE MD 4.160 . 6.520 3.741 2.575 4.371 . 0 0 "[ . 1 . 2]" 1
88 1 12 HIS HB3 1 15 ILE QG 3.015 . 4.230 2.484 2.151 2.758 . 0 0 "[ . 1 . 2]" 1
89 1 13 PRO HA 1 14 GLU H 2.550 . 3.300 3.389 3.325 3.456 0.156 12 0 "[ . 1 . 2]" 1
90 1 13 PRO QB 1 14 GLU H 3.210 . 4.620 3.057 2.689 3.564 . 0 0 "[ . 1 . 2]" 1
91 1 13 PRO QD 1 14 GLU H 3.235 . 4.670 2.289 1.878 2.527 . 0 0 "[ . 1 . 2]" 1
92 1 13 PRO QG 1 14 GLU H 3.415 . 5.030 3.516 2.675 3.938 . 0 0 "[ . 1 . 2]" 1
93 1 14 GLU H 1 14 GLU HB2 2.580 . 3.360 3.503 3.446 3.572 0.212 11 0 "[ . 1 . 2]" 1
94 1 14 GLU H 1 14 GLU HB3 2.455 . 3.110 2.728 2.457 3.089 . 0 0 "[ . 1 . 2]" 1
95 1 14 GLU H 1 14 GLU HG2 3.650 . 5.500 2.050 1.795 3.074 0.005 9 0 "[ . 1 . 2]" 1
96 1 14 GLU H 1 14 GLU HG3 3.650 . 5.500 3.041 2.481 3.727 . 0 0 "[ . 1 . 2]" 1
97 1 14 GLU H 1 15 ILE H 2.625 . 3.450 2.425 2.181 2.709 . 0 0 "[ . 1 . 2]" 1
98 1 14 GLU HA 1 14 GLU HB2 2.395 . 2.990 2.452 2.373 2.606 . 0 0 "[ . 1 . 2]" 1
99 1 14 GLU HA 1 14 GLU HB3 2.315 . 2.830 2.385 2.309 2.457 . 0 0 "[ . 1 . 2]" 1
100 1 15 ILE H 1 15 ILE HB 2.955 . 4.110 2.702 2.601 2.854 . 0 0 "[ . 1 . 2]" 1
101 1 15 ILE H 1 15 ILE QG 3.570 . 5.340 2.516 2.345 2.757 . 0 0 "[ . 1 . 2]" 1
102 1 15 ILE H 1 15 ILE MG 4.160 . 6.520 3.875 3.835 3.940 . 0 0 "[ . 1 . 2]" 1
103 1 15 ILE H 1 16 CYS H 2.180 . 2.560 2.178 2.021 2.564 0.004 20 0 "[ . 1 . 2]" 1
104 1 15 ILE HA 1 15 ILE MD 4.035 . 6.270 2.620 2.125 3.929 . 0 0 "[ . 1 . 2]" 1
105 1 15 ILE HA 1 16 CYS H 2.610 . 3.420 3.495 3.459 3.537 0.117 20 0 "[ . 1 . 2]" 1
106 1 15 ILE HB 1 16 CYS H 2.470 . 3.140 2.263 1.892 2.591 . 0 0 "[ . 1 . 2]" 1
107 1 15 ILE HG12 1 16 CYS H 3.650 . 5.500 4.067 3.680 4.811 . 0 0 "[ . 1 . 2]" 1
108 1 15 ILE HG13 1 16 CYS H 3.650 . 5.500 4.369 3.785 4.725 . 0 0 "[ . 1 . 2]" 1
109 1 15 ILE MG 1 16 CYS H 3.755 . 5.710 3.377 3.011 3.633 . 0 0 "[ . 1 . 2]" 1
110 1 16 CYS H 1 16 CYS HB2 2.300 . 2.800 2.474 2.364 2.597 . 0 0 "[ . 1 . 2]" 1
111 1 16 CYS H 1 16 CYS HB3 2.705 . 3.610 3.665 3.579 3.737 0.127 5 0 "[ . 1 . 2]" 1
112 1 16 CYS HA 1 16 CYS HB2 2.300 . 2.800 2.946 2.915 2.978 0.178 20 0 "[ . 1 . 2]" 1
stop_
save_
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