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 |
|
|
584926 |
2muh   |
25212 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2muh
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 282
_Distance_constraint_stats_list.Viol_total 5187.089
_Distance_constraint_stats_list.Viol_max 4.266
_Distance_constraint_stats_list.Viol_rms 0.5202
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1457
_Distance_constraint_stats_list.Viol_average_violations_only 0.9197
_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 ARG 0.092 0.056 13 0 "[ . 1 . 2]"
1 2 GLY 0.092 0.056 13 0 "[ . 1 . 2]"
1 3 GLY 61.535 3.822 3 18 "[-*+*** **** ********]"
1 4 ARG 63.465 3.822 3 18 "[-*+*** **** ********]"
1 5 LEU 12.816 1.544 18 11 "[ * .****1-* ** +*2]"
1 6 CYS 11.459 1.043 4 11 "[ * +. * ** ** *- **]"
1 7 TYR 109.939 4.266 18 20 [**********-******+**]
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.135 0.036 10 0 "[ . 1 . 2]"
1 10 ARG 43.455 2.100 7 19 "[******+***- ********]"
1 11 ARG 0.289 0.038 11 0 "[ . 1 . 2]"
1 12 PHE 39.045 2.044 14 20 [*******-*****+******]
1 13 CYS 1.320 0.490 14 0 "[ . 1 . 2]"
1 14 VAL 41.198 2.044 14 20 [*******-*****+******]
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 88.215 4.266 18 20 [*-***************+**]
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 ARG HA 1 1 ARG QD 3.500 . 4.500 3.501 2.278 4.123 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG HA 1 1 ARG QG 3.500 . 4.500 2.519 2.156 3.411 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG HA 1 2 GLY H 2.500 . 3.500 2.676 2.156 3.556 0.056 13 0 "[ . 1 . 2]" 1
4 1 1 ARG QB 1 1 ARG HE 2.500 . 3.500 2.379 1.721 3.039 . 0 0 "[ . 1 . 2]" 1
5 1 1 ARG QB 1 2 GLY H 3.500 . 4.500 3.069 1.727 3.943 . 0 0 "[ . 1 . 2]" 1
6 1 1 ARG HE 1 1 ARG QG 3.500 . 4.500 2.750 2.180 3.380 . 0 0 "[ . 1 . 2]" 1
7 1 1 ARG QG 1 2 GLY H 2.500 . 3.500 2.455 1.733 3.199 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLY H 1 3 GLY H 4.500 . 5.500 4.032 2.784 4.633 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLY QA 1 3 GLY H 2.500 . 3.500 2.278 2.120 2.641 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLY H 1 4 ARG QD 4.500 . 5.500 6.028 2.829 7.886 2.386 2 10 "[-+*** *** ** 2]" 1
11 1 3 GLY H 1 4 ARG HE 5.000 . 5.000 7.087 3.913 8.822 3.822 3 17 "[**+*** * ** *******-]" 1
12 1 3 GLY QA 1 4 ARG H 2.500 . 3.500 2.294 2.122 2.795 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLY QA 1 4 ARG QD 4.500 . 5.500 5.119 2.772 6.331 0.831 9 1 "[ . +1 . 2]" 1
14 1 4 ARG H 1 4 ARG QD 4.500 . 5.500 4.081 1.750 5.313 . 0 0 "[ . 1 . 2]" 1
15 1 4 ARG H 1 4 ARG QG 4.500 . 5.500 2.807 1.799 4.216 . 0 0 "[ . 1 . 2]" 1
16 1 4 ARG HA 1 4 ARG QD 3.500 . 4.500 3.998 2.282 4.465 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG HA 1 4 ARG HE 4.500 . 5.500 4.993 3.717 6.306 0.806 16 1 "[ . 1 .+ 2]" 1
18 1 4 ARG HA 1 5 LEU H 2.500 . 3.500 2.537 2.141 3.574 0.074 13 0 "[ . 1 . 2]" 1
19 1 4 ARG QB 1 4 ARG HE 4.500 . 5.500 3.218 2.295 4.152 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 5 LEU QD 4.500 . 5.500 2.971 1.852 3.980 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 5 LEU HG 4.500 . 5.500 2.811 1.889 4.429 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 16 VAL H 2.500 . 3.000 3.047 3.019 3.094 0.094 11 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 16 VAL QG 5.000 . 5.000 2.754 1.809 3.720 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU HA 1 6 CYS H 2.500 . 3.000 2.211 2.151 2.308 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU QD 1 7 TYR QE 2.500 . 3.500 2.338 2.059 2.997 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU HG 1 7 TYR QD 3.500 . 4.500 4.642 3.199 6.044 1.544 18 11 "[ * .****1-* ** +*2]" 1
27 1 5 LEU HG 1 7 TYR QE 3.500 . 4.500 3.885 2.325 4.839 0.339 9 0 "[ . 1 . 2]" 1
28 1 5 LEU HG 1 16 VAL H 3.500 . 4.500 3.916 3.035 4.583 0.083 14 0 "[ . 1 . 2]" 1
29 1 6 CYS HA 1 7 TYR H 2.500 . 3.000 2.142 2.103 2.190 . 0 0 "[ . 1 . 2]" 1
30 1 6 CYS HA 1 7 TYR QD 3.500 . 4.500 4.099 3.256 4.604 0.104 4 0 "[ . 1 . 2]" 1
31 1 6 CYS HA 1 7 TYR QE 4.000 . 5.000 5.510 4.900 6.043 1.043 4 11 "[ * +. * ** ** *- **]" 1
32 1 6 CYS QB 1 7 TYR HA 4.500 . 5.500 4.526 4.374 4.730 . 0 0 "[ . 1 . 2]" 1
33 1 6 CYS HB2 1 7 TYR H 3.500 . 4.500 4.332 3.943 4.556 0.056 1 0 "[ . 1 . 2]" 1
34 1 6 CYS HB2 1 14 VAL H 4.500 . 5.500 5.433 4.535 5.559 0.059 15 0 "[ . 1 . 2]" 1
35 1 6 CYS HB3 1 14 VAL H 5.000 . 5.000 4.108 3.446 4.833 . 0 0 "[ . 1 . 2]" 1
36 1 7 TYR H 1 7 TYR QD 2.500 . 3.500 2.660 2.078 2.997 . 0 0 "[ . 1 . 2]" 1
37 1 7 TYR H 1 7 TYR QE 5.000 . 5.000 4.588 4.347 4.720 . 0 0 "[ . 1 . 2]" 1
38 1 7 TYR H 1 8 CYS HA 4.500 . 5.500 5.342 5.140 5.468 . 0 0 "[ . 1 . 2]" 1
39 1 7 TYR H 1 14 VAL H 2.500 . 3.500 3.348 3.151 3.517 0.017 20 0 "[ . 1 . 2]" 1
40 1 7 TYR HA 1 7 TYR QD 3.500 . 4.500 2.566 2.271 3.031 . 0 0 "[ . 1 . 2]" 1
41 1 7 TYR HA 1 7 TYR QE 3.500 . 4.500 4.343 4.234 4.511 0.011 8 0 "[ . 1 . 2]" 1
42 1 7 TYR HA 1 8 CYS H 4.000 . 4.000 2.211 2.154 2.275 . 0 0 "[ . 1 . 2]" 1
43 1 7 TYR QB 1 7 TYR QE 3.500 . 4.500 3.958 3.950 3.964 . 0 0 "[ . 1 . 2]" 1
44 1 7 TYR QB 1 14 VAL QG 3.500 . 4.500 2.962 2.112 4.106 . 0 0 "[ . 1 . 2]" 1
45 1 7 TYR QD 1 8 CYS H 5.000 . 5.000 3.638 3.200 4.040 . 0 0 "[ . 1 . 2]" 1
46 1 7 TYR QD 1 14 VAL QG 3.500 . 4.500 3.628 2.826 4.835 0.335 17 0 "[ . 1 . 2]" 1
47 1 7 TYR QE 1 16 VAL HA 2.500 . 3.500 6.141 5.118 7.766 4.266 18 20 [-****************+**] 1
48 1 7 TYR QE 1 16 VAL QG 2.500 . 3.500 5.200 3.348 6.733 3.233 3 15 "[*-+ ** ********** 2]" 1
49 1 8 CYS H 1 8 CYS HB3 3.500 . 4.500 3.476 2.850 3.778 . 0 0 "[ . 1 . 2]" 1
50 1 8 CYS HA 1 14 VAL H 3.500 . 4.500 3.665 3.527 3.867 . 0 0 "[ . 1 . 2]" 1
51 1 9 ARG H 1 9 ARG QB 2.500 . 3.500 2.593 2.332 2.843 . 0 0 "[ . 1 . 2]" 1
52 1 9 ARG H 1 9 ARG QD 4.500 . 5.500 4.671 4.257 4.918 . 0 0 "[ . 1 . 2]" 1
53 1 9 ARG H 1 9 ARG QG 4.500 . 5.500 3.736 2.659 4.348 . 0 0 "[ . 1 . 2]" 1
54 1 9 ARG HA 1 9 ARG QD 3.500 . 4.500 2.992 2.199 4.108 . 0 0 "[ . 1 . 2]" 1
55 1 9 ARG HA 1 9 ARG HE 2.500 . 3.500 2.898 1.732 3.536 0.036 10 0 "[ . 1 . 2]" 1
56 1 9 ARG QB 1 9 ARG HE 2.500 . 3.500 2.310 1.654 2.826 . 0 0 "[ . 1 . 2]" 1
57 1 9 ARG HE 1 9 ARG QG 3.500 . 4.500 2.899 2.237 3.382 . 0 0 "[ . 1 . 2]" 1
58 1 10 ARG H 1 10 ARG HA 2.500 . 3.000 2.300 2.287 2.315 . 0 0 "[ . 1 . 2]" 1
59 1 10 ARG H 1 10 ARG QB 2.500 . 3.500 3.169 2.805 3.389 . 0 0 "[ . 1 . 2]" 1
60 1 10 ARG H 1 10 ARG QD 2.500 . 3.500 4.197 2.231 5.118 1.618 11 12 "[* ** -* 1+ ****** 2]" 1
61 1 10 ARG H 1 10 ARG QG 2.500 . 3.500 3.084 2.386 4.368 0.868 6 5 "[ * .+ 1- . * *2]" 1
62 1 10 ARG HA 1 10 ARG HE 2.500 . 3.500 4.553 1.821 5.600 2.100 7 17 "[**-***+*** **** ***]" 1
63 1 10 ARG QB 1 10 ARG QD 2.500 . 3.500 2.243 2.106 2.443 . 0 0 "[ . 1 . 2]" 1
64 1 10 ARG QB 1 10 ARG HE 3.500 . 4.500 3.362 2.231 4.382 . 0 0 "[ . 1 . 2]" 1
65 1 10 ARG HE 1 10 ARG QG 3.500 . 4.500 2.670 2.116 3.119 . 0 0 "[ . 1 . 2]" 1
66 1 10 ARG QG 1 11 ARG H 3.500 . 4.500 3.214 1.808 3.807 . 0 0 "[ . 1 . 2]" 1
67 1 11 ARG H 1 11 ARG QD 3.500 . 4.500 3.617 2.321 4.093 . 0 0 "[ . 1 . 2]" 1
68 1 11 ARG H 1 11 ARG HE 3.500 . 4.500 3.741 1.889 4.538 0.038 11 0 "[ . 1 . 2]" 1
69 1 11 ARG H 1 11 ARG QG 3.500 . 4.500 2.445 1.731 4.081 . 0 0 "[ . 1 . 2]" 1
70 1 11 ARG HA 1 11 ARG QD 4.500 . 5.500 4.136 2.293 4.652 . 0 0 "[ . 1 . 2]" 1
71 1 11 ARG HA 1 11 ARG HE 3.500 . 4.500 4.134 3.271 4.537 0.037 15 0 "[ . 1 . 2]" 1
72 1 11 ARG HA 1 11 ARG QG 3.500 . 4.500 2.817 2.187 3.334 . 0 0 "[ . 1 . 2]" 1
73 1 11 ARG HA 1 12 PHE H 2.500 . 3.500 2.991 2.695 3.517 0.017 13 0 "[ . 1 . 2]" 1
74 1 11 ARG HB2 1 11 ARG HE 4.500 . 5.500 2.702 1.794 4.614 . 0 0 "[ . 1 . 2]" 1
75 1 11 ARG HB3 1 11 ARG HE 3.500 . 4.500 2.847 1.765 4.504 0.004 12 0 "[ . 1 . 2]" 1
76 1 11 ARG HB3 1 12 PHE H 4.500 . 5.500 4.425 3.664 4.672 . 0 0 "[ . 1 . 2]" 1
77 1 12 PHE H 1 12 PHE HA 2.500 . 3.500 2.925 2.837 2.965 . 0 0 "[ . 1 . 2]" 1
78 1 12 PHE H 1 13 CYS H 4.500 . 5.500 4.394 4.211 4.567 . 0 0 "[ . 1 . 2]" 1
79 1 12 PHE H 1 14 VAL QG 5.000 . 5.000 6.569 5.894 7.044 2.044 14 20 [***-*********+******] 1
80 1 12 PHE QB 1 14 VAL QG 3.500 . 4.500 4.600 3.578 5.578 1.078 14 7 "[** .* - 1 +* * 2]" 1
81 1 13 CYS HA 1 14 VAL H 2.500 . 3.000 2.286 2.145 2.442 . 0 0 "[ . 1 . 2]" 1
82 1 13 CYS HA 1 14 VAL QG 3.500 . 4.500 3.434 3.225 3.691 . 0 0 "[ . 1 . 2]" 1
83 1 13 CYS HB2 1 14 VAL HA 4.500 . 5.500 5.015 4.088 5.772 0.272 13 0 "[ . 1 . 2]" 1
84 1 13 CYS HB3 1 14 VAL HA 3.500 . 4.500 4.304 4.040 4.990 0.490 14 0 "[ . 1 . 2]" 1
85 1 14 VAL H 1 14 VAL HA 2.500 . 3.500 2.908 2.836 2.954 . 0 0 "[ . 1 . 2]" 1
86 1 14 VAL H 1 14 VAL HB 3.500 . 4.500 3.190 2.722 3.492 . 0 0 "[ . 1 . 2]" 1
87 1 14 VAL H 1 15 CYS HA 5.000 . 5.000 4.685 4.601 4.825 . 0 0 "[ . 1 . 2]" 1
88 1 14 VAL HA 1 15 CYS H 2.500 . 3.000 2.230 2.143 2.324 . 0 0 "[ . 1 . 2]" 1
89 1 16 VAL H 1 16 VAL HB 3.500 . 4.500 3.389 2.322 3.748 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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