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 |
|
|
534773 |
2li7   |
17882 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2li7
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 94
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 ASN 0.000 0.000 . 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 2 GLU HA 1 47 TRP HE1 5.500 . 6.000 4.447 3.977 4.834 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU HB2 1 47 TRP HE1 3.410 . 3.910 2.978 1.968 3.457 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU HB3 1 47 TRP HE1 3.410 . 3.910 2.554 1.863 3.509 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLY HA2 1 4 TYR H 3.440 . 3.940 2.520 2.362 2.813 . 0 0 "[ . 1 . 2]" 1
5 1 4 TYR H 1 4 TYR HB3 3.390 . 3.890 2.921 2.387 3.538 . 0 0 "[ . 1 . 2]" 1
6 1 4 TYR H 1 4 TYR QD 5.140 . 5.640 3.629 2.336 4.272 . 0 0 "[ . 1 . 2]" 1
7 1 4 TYR H 1 57 VAL HB 4.170 . 4.670 3.418 2.565 4.185 . 0 0 "[ . 1 . 2]" 1
8 1 4 TYR HD2 1 42 TYR H 6.170 . 6.670 5.088 3.633 6.312 . 0 0 "[ . 1 . 2]" 1
9 1 5 LEU MD2 1 29 CYS H 6.610 . 7.110 3.883 3.243 5.532 . 0 0 "[ . 1 . 2]" 1
10 1 6 VAL MG1 1 58 TRP H 4.860 . 5.360 3.585 2.478 4.072 . 0 0 "[ . 1 . 2]" 1
11 1 6 VAL MG2 1 11 GLY H 6.340 . 6.840 4.014 3.132 5.315 . 0 0 "[ . 1 . 2]" 1
12 1 6 VAL MG2 1 58 TRP H 6.610 . 7.110 4.698 3.591 5.512 . 0 0 "[ . 1 . 2]" 1
13 1 6 VAL MG2 1 58 TRP HE1 6.570 . 7.070 3.914 2.484 5.533 . 0 0 "[ . 1 . 2]" 1
14 1 7 SER HA 1 8 LYS H 2.590 . 3.090 2.239 2.121 2.492 . 0 0 "[ . 1 . 2]" 1
15 1 7 SER HB2 1 11 GLY H 5.500 . 6.000 4.251 3.097 5.515 . 0 0 "[ . 1 . 2]" 1
16 1 8 LYS H 1 8 LYS HB2 3.500 . 4.000 2.657 2.085 3.634 . 0 0 "[ . 1 . 2]" 1
17 1 8 LYS H 1 8 LYS QD 5.470 . 5.970 4.106 3.531 4.631 . 0 0 "[ . 1 . 2]" 1
18 1 10 THR H 1 11 GLY H 3.210 . 3.710 2.305 1.958 2.686 . 0 0 "[ . 1 . 2]" 1
19 1 10 THR MG 1 11 GLY H 6.610 . 7.110 4.307 3.870 4.467 . 0 0 "[ . 1 . 2]" 1
20 1 13 LYS HB3 1 14 TYR H 3.110 . 3.610 2.600 1.902 3.299 . 0 0 "[ . 1 . 2]" 1
21 1 14 TYR H 1 14 TYR QB 3.500 . 4.000 2.580 2.111 3.173 . 0 0 "[ . 1 . 2]" 1
22 1 14 TYR H 1 46 CYS H 5.500 . 6.000 5.495 4.180 5.636 . 0 0 "[ . 1 . 2]" 1
23 1 15 GLU HA 1 46 CYS H 4.750 . 5.250 4.626 3.589 4.931 . 0 0 "[ . 1 . 2]" 1
24 1 16 CYS H 1 46 CYS H 5.500 . 6.000 4.887 4.058 5.467 . 0 0 "[ . 1 . 2]" 1
25 1 16 CYS HA 1 17 LEU H 3.090 . 3.590 2.313 2.136 2.636 . 0 0 "[ . 1 . 2]" 1
26 1 16 CYS HA 1 18 LYS H 5.500 . 6.000 4.201 3.720 4.692 . 0 0 "[ . 1 . 2]" 1
27 1 19 LEU HA 1 20 GLY H 2.840 . 3.340 2.300 2.128 2.561 . 0 0 "[ . 1 . 2]" 1
28 1 19 LEU MD1 1 20 GLY H 6.610 . 7.110 3.117 1.950 4.907 . 0 0 "[ . 1 . 2]" 1
29 1 19 LEU HG 1 20 GLY H 5.020 . 5.520 3.665 2.353 4.880 . 0 0 "[ . 1 . 2]" 1
30 1 20 GLY H 1 41 CYS H 5.500 . 6.000 3.860 2.971 5.514 . 0 0 "[ . 1 . 2]" 1
31 1 21 ASP H 1 21 ASP HB2 3.770 . 4.270 2.630 2.241 3.603 . 0 0 "[ . 1 . 2]" 1
32 1 21 ASP H 1 22 ASN H 5.500 . 6.000 4.557 4.256 4.696 . 0 0 "[ . 1 . 2]" 1
33 1 21 ASP HA 1 22 ASN H 2.730 . 3.230 2.234 2.123 2.744 . 0 0 "[ . 1 . 2]" 1
34 1 22 ASN HA 1 23 ASP H 2.900 . 3.400 2.488 2.046 3.183 . 0 0 "[ . 1 . 2]" 1
35 1 23 ASP H 1 24 TYR H 4.350 . 4.850 2.718 2.179 3.353 . 0 0 "[ . 1 . 2]" 1
36 1 26 LEU HA 1 29 CYS H 5.500 . 6.000 3.704 3.301 4.594 . 0 0 "[ . 1 . 2]" 1
37 1 28 GLU H 1 29 CYS H 3.180 . 3.680 2.576 2.135 2.859 . 0 0 "[ . 1 . 2]" 1
38 1 28 GLU HB2 1 29 CYS H 4.000 . 4.500 3.424 2.524 4.109 . 0 0 "[ . 1 . 2]" 1
39 1 28 GLU HB3 1 29 CYS H 4.000 . 4.500 3.076 2.386 3.900 . 0 0 "[ . 1 . 2]" 1
40 1 34 GLY HA2 1 35 LYS H 3.020 . 3.520 2.348 2.183 2.499 . 0 0 "[ . 1 . 2]" 1
41 1 34 GLY HA3 1 35 LYS H 3.020 . 3.520 2.726 2.496 2.917 . 0 0 "[ . 1 . 2]" 1
42 1 35 LYS H 1 35 LYS QB 3.150 . 3.650 2.398 2.180 2.542 . 0 0 "[ . 1 . 2]" 1
43 1 35 LYS H 1 35 LYS QG 3.640 . 4.140 2.314 2.060 2.743 . 0 0 "[ . 1 . 2]" 1
44 1 35 LYS H 1 36 SER H 3.290 . 3.790 2.985 2.740 3.196 . 0 0 "[ . 1 . 2]" 1
45 1 35 LYS QB 1 36 SER H 4.380 . 4.880 3.733 3.591 3.851 . 0 0 "[ . 1 . 2]" 1
46 1 35 LYS QG 1 36 SER H 4.100 . 4.600 2.634 2.299 2.892 . 0 0 "[ . 1 . 2]" 1
47 1 36 SER H 1 36 SER HB3 3.640 . 4.140 3.420 2.588 3.690 . 0 0 "[ . 1 . 2]" 1
48 1 39 GLY HA2 1 40 TYR H 2.720 . 3.220 2.303 2.134 2.417 . 0 0 "[ . 1 . 2]" 1
49 1 40 TYR H 1 40 TYR QD 4.460 . 4.960 2.921 2.158 3.607 . 0 0 "[ . 1 . 2]" 1
50 1 40 TYR H 1 46 CYS HA 5.500 . 6.000 4.576 4.244 5.121 . 0 0 "[ . 1 . 2]" 1
51 1 40 TYR H 1 47 TRP H 3.670 . 4.170 3.031 2.894 3.309 . 0 0 "[ . 1 . 2]" 1
52 1 40 TYR H 1 47 TRP HB2 5.500 . 6.000 5.050 4.807 5.249 . 0 0 "[ . 1 . 2]" 1
53 1 40 TYR H 1 47 TRP HB3 5.500 . 6.000 3.519 3.197 3.813 . 0 0 "[ . 1 . 2]" 1
54 1 40 TYR H 1 48 CYS HA 4.690 . 5.190 3.672 3.419 3.798 . 0 0 "[ . 1 . 2]" 1
55 1 40 TYR HD2 1 47 TRP HE1 6.140 . 6.640 3.701 2.897 5.483 . 0 0 "[ . 1 . 2]" 1
56 1 41 CYS H 1 41 CYS HB2 3.720 . 4.220 2.688 2.335 3.144 . 0 0 "[ . 1 . 2]" 1
57 1 41 CYS H 1 41 CYS HB3 3.720 . 4.220 3.045 2.502 3.761 . 0 0 "[ . 1 . 2]" 1
58 1 41 CYS HA 1 47 TRP H 4.090 . 4.590 3.217 2.959 3.529 . 0 0 "[ . 1 . 2]" 1
59 1 42 TYR H 1 42 TYR HB3 3.430 . 3.930 2.559 2.220 2.876 . 0 0 "[ . 1 . 2]" 1
60 1 42 TYR H 1 45 ALA H 5.300 . 5.800 3.737 2.613 5.310 . 0 0 "[ . 1 . 2]" 1
61 1 42 TYR H 1 47 TRP HB3 5.500 . 6.000 3.605 2.336 4.514 . 0 0 "[ . 1 . 2]" 1
62 1 42 TYR HB3 1 47 TRP H 5.500 . 6.000 4.807 3.697 5.523 . 0 0 "[ . 1 . 2]" 1
63 1 45 ALA HA 1 46 CYS H 2.880 . 3.380 2.449 2.261 2.642 . 0 0 "[ . 1 . 2]" 1
64 1 45 ALA MB 1 46 CYS H 3.730 . 4.230 2.410 2.104 2.790 . 0 0 "[ . 1 . 2]" 1
65 1 46 CYS H 1 46 CYS HB2 3.440 . 3.940 2.347 2.150 2.660 . 0 0 "[ . 1 . 2]" 1
66 1 46 CYS H 1 46 CYS HB3 3.440 . 3.940 3.206 2.322 3.562 . 0 0 "[ . 1 . 2]" 1
67 1 46 CYS H 1 47 TRP H 5.500 . 6.000 4.602 4.516 4.643 . 0 0 "[ . 1 . 2]" 1
68 1 46 CYS HA 1 47 TRP H 2.570 . 3.070 2.131 2.063 2.182 . 0 0 "[ . 1 . 2]" 1
69 1 47 TRP H 1 47 TRP HB2 3.620 . 4.120 3.072 2.840 3.259 . 0 0 "[ . 1 . 2]" 1
70 1 47 TRP H 1 47 TRP HB3 3.420 . 3.920 2.512 2.374 2.658 . 0 0 "[ . 1 . 2]" 1
71 1 47 TRP HA 1 48 CYS H 3.170 . 3.670 2.256 2.166 2.331 . 0 0 "[ . 1 . 2]" 1
72 1 48 CYS H 1 48 CYS HB2 3.560 . 4.060 2.636 2.502 3.141 . 0 0 "[ . 1 . 2]" 1
73 1 49 THR HA 1 50 HIS H 2.710 . 3.210 2.449 2.318 2.582 . 0 0 "[ . 1 . 2]" 1
74 1 50 HIS H 1 50 HIS HA 2.640 . 3.140 2.245 2.218 2.271 . 0 0 "[ . 1 . 2]" 1
75 1 52 TYR HA 1 53 GLU H 3.110 . 3.610 2.413 2.295 2.741 . 0 0 "[ . 1 . 2]" 1
76 1 52 TYR HB3 1 53 GLU H 3.810 . 4.310 2.978 2.363 3.823 . 0 0 "[ . 1 . 2]" 1
77 1 53 GLU H 1 53 GLU QB 3.170 . 3.670 2.460 2.359 2.567 . 0 0 "[ . 1 . 2]" 1
78 1 53 GLU H 1 53 GLU QG 3.860 . 4.360 2.281 2.003 3.003 . 0 0 "[ . 1 . 2]" 1
79 1 53 GLU H 1 54 GLN H 3.710 . 4.210 2.918 2.622 3.173 . 0 0 "[ . 1 . 2]" 1
80 1 55 ALA MB 1 56 VAL H 4.400 . 4.900 2.820 2.360 3.197 . 0 0 "[ . 1 . 2]" 1
81 1 56 VAL H 1 56 VAL HB 3.190 . 3.690 2.740 2.468 3.280 . 0 0 "[ . 1 . 2]" 1
82 1 56 VAL H 1 57 VAL H 5.500 . 6.000 4.309 3.200 4.621 . 0 0 "[ . 1 . 2]" 1
83 1 56 VAL H 1 57 VAL MG2 6.610 . 7.110 5.156 4.398 5.530 . 0 0 "[ . 1 . 2]" 1
84 1 57 VAL HA 1 58 TRP H 3.320 . 3.820 2.330 2.096 2.501 . 0 0 "[ . 1 . 2]" 1
85 1 57 VAL MG2 1 58 TRP H 5.660 . 6.160 3.698 3.140 4.142 . 0 0 "[ . 1 . 2]" 1
86 1 58 TRP H 1 58 TRP HB2 2.970 . 3.470 2.436 2.197 2.991 . 0 0 "[ . 1 . 2]" 1
87 1 58 TRP H 1 58 TRP HB3 3.420 . 3.920 2.908 2.230 3.582 . 0 0 "[ . 1 . 2]" 1
88 1 63 LYS HA 1 64 THR H 2.570 . 3.070 2.312 2.092 2.538 . 0 0 "[ . 1 . 2]" 1
89 1 63 LYS QG 1 64 THR H 4.780 . 5.280 3.835 2.471 4.301 . 0 0 "[ . 1 . 2]" 1
90 1 64 THR H 1 64 THR HB 3.510 . 4.010 3.241 2.247 3.674 . 0 0 "[ . 1 . 2]" 1
91 1 64 THR HA 1 65 CYS H 2.800 . 3.300 2.270 2.097 2.494 . 0 0 "[ . 1 . 2]" 1
92 1 65 CYS H 1 65 CYS HB3 3.750 . 4.250 2.742 2.301 3.588 . 0 0 "[ . 1 . 2]" 1
93 1 65 CYS HB2 1 66 ASN H 4.760 . 5.260 4.051 2.409 4.645 . 0 0 "[ . 1 . 2]" 1
94 1 66 ASN H 1 66 ASN QB 3.460 . 3.960 2.562 2.216 2.996 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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