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 |
|
|
604294 |
2nd0   |
26042 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nd0
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 76
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 69.624
_Distance_constraint_stats_list.Viol_max 0.131
_Distance_constraint_stats_list.Viol_rms 0.0121
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0387
_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 0.016 0.016 15 0 "[ . 1 . 2]"
1 6 LYS 0.016 0.016 15 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.287 0.060 3 0 "[ . 1 . 2]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 SER 1.366 0.090 4 0 "[ . 1 . 2]"
1 20 LEU 0.287 0.060 3 0 "[ . 1 . 2]"
1 21 ASP 0.028 0.028 6 0 "[ . 1 . 2]"
1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASN 1.366 0.090 4 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 0.028 0.028 6 0 "[ . 1 . 2]"
1 26 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.009 0.006 19 0 "[ . 1 . 2]"
1 28 GLU 0.284 0.064 16 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLY 0.012 0.006 19 0 "[ . 1 . 2]"
1 32 ARG 0.284 0.064 16 0 "[ . 1 . 2]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.003 0.003 7 0 "[ . 1 . 2]"
1 36 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ASP 1.453 0.131 9 0 "[ . 1 . 2]"
1 59 LEU 1.453 0.131 9 0 "[ . 1 . 2]"
1 60 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 GLU 0.006 0.006 6 0 "[ . 1 . 2]"
1 67 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 ARG 0.028 0.016 18 0 "[ . 1 . 2]"
1 70 TYR 0.006 0.006 6 0 "[ . 1 . 2]"
1 71 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 SER 0.028 0.016 18 0 "[ . 1 . 2]"
1 74 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 ARG 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 O 1 6 LYS H 2.000 . 2.700 2.182 1.734 2.716 0.016 15 0 "[ . 1 . 2]" 1
2 1 2 GLU O 1 6 LYS N 3.000 2.500 3.600 3.035 2.709 3.492 . 0 0 "[ . 1 . 2]" 1
3 1 11 SER O 1 15 LYS H 1.800 . 2.300 1.919 1.825 2.109 . 0 0 "[ . 1 . 2]" 1
4 1 11 SER O 1 15 LYS N 2.800 2.300 3.300 2.891 2.793 3.067 . 0 0 "[ . 1 . 2]" 1
5 1 12 TYR O 1 16 ARG H 1.800 . 2.300 1.861 1.789 1.940 . 0 0 "[ . 1 . 2]" 1
6 1 12 TYR O 1 16 ARG N 2.800 2.300 3.300 2.811 2.738 2.883 . 0 0 "[ . 1 . 2]" 1
7 1 13 GLU O 1 17 GLN H 1.800 . 2.300 1.960 1.806 2.176 . 0 0 "[ . 1 . 2]" 1
8 1 13 GLU O 1 17 GLN N 2.800 2.300 3.300 2.886 2.738 3.086 . 0 0 "[ . 1 . 2]" 1
9 1 14 GLU O 1 18 LEU H 1.800 . 2.300 1.894 1.773 2.045 . 0 0 "[ . 1 . 2]" 1
10 1 14 GLU O 1 18 LEU N 2.800 2.300 3.300 2.817 2.727 2.924 . 0 0 "[ . 1 . 2]" 1
11 1 15 LYS O 1 19 SER H 1.800 . 2.300 1.960 1.736 2.231 . 0 0 "[ . 1 . 2]" 1
12 1 15 LYS O 1 19 SER N 2.800 2.300 3.300 2.890 2.704 3.147 . 0 0 "[ . 1 . 2]" 1
13 1 16 ARG O 1 20 LEU H 1.800 . 2.300 2.231 1.824 2.360 0.060 3 0 "[ . 1 . 2]" 1
14 1 16 ARG O 1 20 LEU N 2.800 2.300 3.300 3.014 2.735 3.171 . 0 0 "[ . 1 . 2]" 1
15 1 17 GLN O 1 21 ASP H 1.800 . 2.300 1.860 1.756 1.963 . 0 0 "[ . 1 . 2]" 1
16 1 17 GLN O 1 21 ASP N 2.800 2.300 3.300 2.789 2.711 2.888 . 0 0 "[ . 1 . 2]" 1
17 1 18 LEU O 1 22 ILE H 1.800 . 2.300 2.047 1.854 2.251 . 0 0 "[ . 1 . 2]" 1
18 1 18 LEU O 1 22 ILE N 2.800 2.300 3.300 3.010 2.804 3.214 . 0 0 "[ . 1 . 2]" 1
19 1 19 SER O 1 23 ASN H 1.800 . 2.400 2.451 2.285 2.490 0.090 4 0 "[ . 1 . 2]" 1
20 1 19 SER O 1 23 ASN N 2.800 2.300 3.300 3.286 3.165 3.343 0.043 14 0 "[ . 1 . 2]" 1
21 1 20 LEU O 1 24 LYS H 2.000 . 2.800 2.248 2.013 2.710 . 0 0 "[ . 1 . 2]" 1
22 1 20 LEU O 1 24 LYS N 2.800 2.300 3.500 3.038 2.821 3.419 . 0 0 "[ . 1 . 2]" 1
23 1 21 ASP O 1 25 LEU H 2.000 . 2.800 2.399 2.092 2.828 0.028 6 0 "[ . 1 . 2]" 1
24 1 21 ASP O 1 25 LEU N 2.800 2.300 3.600 3.104 2.874 3.312 . 0 0 "[ . 1 . 2]" 1
25 1 26 PRO O 1 30 LEU H 1.800 . 2.400 2.023 1.864 2.277 . 0 0 "[ . 1 . 2]" 1
26 1 26 PRO O 1 30 LEU N 2.800 2.300 3.300 2.922 2.805 3.116 . 0 0 "[ . 1 . 2]" 1
27 1 27 GLY O 1 31 GLY H 2.000 . 3.000 2.270 1.994 2.684 0.006 19 0 "[ . 1 . 2]" 1
28 1 27 GLY O 1 31 GLY N 3.000 2.500 4.000 3.079 2.844 3.433 . 0 0 "[ . 1 . 2]" 1
29 1 28 GLU O 1 32 ARG H 2.300 . 3.300 3.239 3.041 3.328 0.028 7 0 "[ . 1 . 2]" 1
30 1 28 GLU O 1 32 ARG N 3.100 2.600 4.100 4.050 3.830 4.164 0.064 16 0 "[ . 1 . 2]" 1
31 1 29 LYS O 1 33 VAL H 2.300 . 3.300 2.080 1.990 2.176 . 0 0 "[ . 1 . 2]" 1
32 1 29 LYS O 1 33 VAL N 3.000 2.500 4.000 3.030 2.945 3.113 . 0 0 "[ . 1 . 2]" 1
33 1 30 LEU O 1 34 VAL H 1.800 . 2.300 1.902 1.839 1.976 . 0 0 "[ . 1 . 2]" 1
34 1 30 LEU O 1 34 VAL N 2.800 2.300 3.300 2.883 2.825 2.959 . 0 0 "[ . 1 . 2]" 1
35 1 31 GLY O 1 35 HIS H 2.000 . 2.700 2.450 2.094 2.703 0.003 7 0 "[ . 1 . 2]" 1
36 1 31 GLY O 1 35 HIS N 2.900 2.400 3.500 3.244 2.987 3.452 . 0 0 "[ . 1 . 2]" 1
37 1 32 ARG O 1 36 ILE H 1.800 . 2.300 1.947 1.897 2.008 . 0 0 "[ . 1 . 2]" 1
38 1 32 ARG O 1 36 ILE N 2.800 2.300 3.300 2.847 2.790 2.910 . 0 0 "[ . 1 . 2]" 1
39 1 33 VAL O 1 37 ILE H 1.800 . 2.300 2.014 1.911 2.104 . 0 0 "[ . 1 . 2]" 1
40 1 33 VAL O 1 37 ILE N 2.800 2.300 3.300 2.971 2.888 3.053 . 0 0 "[ . 1 . 2]" 1
41 1 34 VAL O 1 38 GLN H 1.800 . 2.300 1.888 1.759 2.038 . 0 0 "[ . 1 . 2]" 1
42 1 34 VAL O 1 38 GLN N 2.800 2.300 3.500 2.857 2.726 2.977 . 0 0 "[ . 1 . 2]" 1
43 1 35 HIS O 1 39 SER H 2.000 . 2.500 2.153 1.979 2.313 . 0 0 "[ . 1 . 2]" 1
44 1 35 HIS O 1 39 SER N 2.800 2.300 3.300 3.017 2.877 3.159 . 0 0 "[ . 1 . 2]" 1
45 1 36 ILE O 1 40 ARG H 1.800 . 2.300 2.106 1.985 2.289 . 0 0 "[ . 1 . 2]" 1
46 1 36 ILE O 1 40 ARG N 2.800 2.300 3.300 3.027 2.927 3.200 . 0 0 "[ . 1 . 2]" 1
47 1 37 ILE O 1 41 GLU H 1.800 . 2.300 1.873 1.791 1.932 . 0 0 "[ . 1 . 2]" 1
48 1 37 ILE O 1 41 GLU N 2.800 2.300 3.300 2.748 2.652 2.795 . 0 0 "[ . 1 . 2]" 1
49 1 55 ASP O 1 59 LEU H 2.000 . 2.500 2.463 2.348 2.518 0.018 9 0 "[ . 1 . 2]" 1
50 1 55 ASP O 1 59 LEU N 2.800 2.300 3.300 3.364 3.182 3.431 0.131 9 0 "[ . 1 . 2]" 1
51 1 60 LYS O 1 64 LEU H 1.800 . 2.300 1.976 1.895 2.052 . 0 0 "[ . 1 . 2]" 1
52 1 60 LYS O 1 64 LEU N 2.800 2.300 3.300 2.952 2.869 3.030 . 0 0 "[ . 1 . 2]" 1
53 1 61 PRO O 1 65 ARG H 1.800 . 2.300 1.880 1.799 1.961 . 0 0 "[ . 1 . 2]" 1
54 1 61 PRO O 1 65 ARG N 2.800 2.300 3.300 2.750 2.680 2.811 . 0 0 "[ . 1 . 2]" 1
55 1 62 SER O 1 66 GLU H 1.800 . 2.300 1.881 1.773 1.998 . 0 0 "[ . 1 . 2]" 1
56 1 62 SER O 1 66 GLU N 2.800 2.300 3.300 2.846 2.731 2.967 . 0 0 "[ . 1 . 2]" 1
57 1 63 THR O 1 67 LEU H 1.800 . 2.300 1.794 1.733 1.838 . 0 0 "[ . 1 . 2]" 1
58 1 63 THR O 1 67 LEU N 2.800 2.300 3.300 2.756 2.694 2.800 . 0 0 "[ . 1 . 2]" 1
59 1 64 LEU O 1 68 GLU H 1.800 . 2.300 2.055 1.957 2.176 . 0 0 "[ . 1 . 2]" 1
60 1 64 LEU O 1 68 GLU N 2.800 2.300 3.300 3.007 2.913 3.128 . 0 0 "[ . 1 . 2]" 1
61 1 65 ARG O 1 69 ARG H 2.000 . 2.500 1.834 1.731 1.996 . 0 0 "[ . 1 . 2]" 1
62 1 65 ARG O 1 69 ARG N 2.800 2.300 3.300 2.775 2.676 2.926 . 0 0 "[ . 1 . 2]" 1
63 1 66 GLU O 1 70 TYR H 1.800 . 2.300 2.149 1.951 2.306 0.006 6 0 "[ . 1 . 2]" 1
64 1 66 GLU O 1 70 TYR N 2.800 2.300 3.300 2.986 2.760 3.123 . 0 0 "[ . 1 . 2]" 1
65 1 67 LEU O 1 71 VAL H 1.800 . 2.300 1.854 1.791 1.917 . 0 0 "[ . 1 . 2]" 1
66 1 67 LEU O 1 71 VAL N 2.800 2.300 3.300 2.823 2.753 2.889 . 0 0 "[ . 1 . 2]" 1
67 1 68 GLU O 1 72 THR H 1.800 . 2.300 2.068 1.922 2.209 . 0 0 "[ . 1 . 2]" 1
68 1 68 GLU O 1 72 THR N 2.800 2.300 3.300 3.014 2.877 3.138 . 0 0 "[ . 1 . 2]" 1
69 1 69 ARG O 1 73 SER H 1.900 . 2.600 2.459 2.184 2.616 0.016 18 0 "[ . 1 . 2]" 1
70 1 69 ARG O 1 73 SER N 2.900 2.400 3.600 3.301 3.066 3.462 . 0 0 "[ . 1 . 2]" 1
71 1 70 TYR O 1 74 CYS H 2.000 . 2.800 2.467 2.314 2.678 . 0 0 "[ . 1 . 2]" 1
72 1 70 TYR O 1 74 CYS N 2.900 2.400 3.600 3.175 3.024 3.406 . 0 0 "[ . 1 . 2]" 1
73 1 71 VAL O 1 75 LEU H 1.800 . 2.300 1.973 1.813 2.280 . 0 0 "[ . 1 . 2]" 1
74 1 71 VAL O 1 75 LEU N 2.800 2.300 3.300 2.903 2.794 3.013 . 0 0 "[ . 1 . 2]" 1
75 1 72 THR O 1 76 ARG H 1.800 . 2.300 1.928 1.821 2.078 . 0 0 "[ . 1 . 2]" 1
76 1 72 THR O 1 76 ARG N 2.800 2.300 3.300 2.815 2.733 2.941 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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