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 |
|
|
576304 |
2mmw   |
21000 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mmw
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 1085
_Distance_constraint_stats_list.Viol_total 6612.761
_Distance_constraint_stats_list.Viol_max 1.231
_Distance_constraint_stats_list.Viol_rms 0.2434
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1590
_Distance_constraint_stats_list.Viol_average_violations_only 0.3047
_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 28.957 1.169 15 20 [**********-***+*****]
1 2 GLY 24.988 1.007 6 20 [***-*+**************]
1 3 ALA 29.311 1.007 6 20 [***-*+**************]
1 4 GLY 10.240 0.536 13 17 "[* *-********+** ** *]"
1 5 HIS 3.923 0.198 18 0 "[ . 1 . 2]"
1 6 VAL 16.212 0.403 9 0 "[ . 1 . 2]"
1 7 PRO 22.061 0.547 4 7 "[ +. * * * -**]"
1 8 GLU 62.260 1.231 17 20 [*******-********+***]
1 9 TYR 40.638 1.169 15 20 [*******-******+*****]
1 10 PHE 70.953 0.613 18 12 "[ ***. *** * * *+**]"
1 11 VAL 17.959 0.489 17 0 "[ . 1 . 2]"
1 12 ARG 27.011 0.791 4 13 "[***+*** 1 ** -** *2]"
1 13 GLY 22.583 0.605 4 4 "[ +. * 1 * - 2]"
1 14 ASP 16.043 0.605 4 3 "[ +. - 1 * . 2]"
1 15 THR 22.276 0.791 4 13 "[***+*** 1 -* *** *2]"
1 16 PRO 44.754 0.546 8 11 "[*** .- +**** . **]"
1 17 ILE 60.168 0.955 5 20 [*-**+***************]
1 18 SER 44.430 0.955 5 20 [****+************-**]
1 19 PHE 22.796 0.458 7 0 "[ . 1 . 2]"
1 20 TYR 64.526 1.231 17 20 [*********-******+***]
1 21 GLY 6.278 0.390 16 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 CA 1 1 GLY H1 . . 2.090 2.120 2.115 2.125 0.035 16 0 "[ . 1 . 2]" 1
2 1 1 GLY CA 1 8 GLU CD . . 2.420 2.441 2.436 2.447 0.027 14 0 "[ . 1 . 2]" 1
3 1 1 GLY CA 1 8 GLU OE1 . . 2.780 2.734 2.721 2.748 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY H1 1 2 GLY H . . 2.500 2.768 2.593 2.924 0.424 18 0 "[ . 1 . 2]" 1
5 1 1 GLY H1 1 8 GLU CD . . 2.060 2.064 2.059 2.068 0.008 13 0 "[ . 1 . 2]" 1
6 1 1 GLY H1 1 8 GLU QB . . 3.000 2.239 2.225 2.279 . 0 0 "[ . 1 . 2]" 1
7 1 1 GLY H1 1 8 GLU QG . . 2.800 2.850 2.760 2.925 0.125 13 0 "[ . 1 . 2]" 1
8 1 1 GLY H1 1 8 GLU OE1 . . 3.170 3.148 3.142 3.153 . 0 0 "[ . 1 . 2]" 1
9 1 1 GLY H1 1 9 TYR QD . . 2.500 3.349 3.057 3.669 1.169 15 20 [**********-***+*****] 1
10 1 1 GLY H1 1 18 SER QB . . 3.000 2.320 2.209 2.394 . 0 0 "[ . 1 . 2]" 1
11 1 1 GLY HA2 1 9 TYR HE2 . . 3.300 3.400 3.188 3.648 0.348 3 0 "[ . 1 . 2]" 1
12 1 1 GLY N 1 8 GLU CD . . 1.330 1.353 1.350 1.355 0.025 14 0 "[ . 1 . 2]" 1
13 1 1 GLY N 1 8 GLU CG . . 2.410 2.492 2.483 2.504 0.094 13 0 "[ . 1 . 2]" 1
14 1 1 GLY N 1 8 GLU OE1 . . 2.260 2.246 2.241 2.251 . 0 0 "[ . 1 . 2]" 1
15 1 2 GLY H 1 3 ALA H . . 3.300 4.254 4.204 4.307 1.007 6 20 [***-*+**************] 1
16 1 2 GLY H 1 18 SER QB . . 3.500 2.412 2.337 2.483 . 0 0 "[ . 1 . 2]" 1
17 1 2 GLY H 1 19 PHE H . . 2.500 2.523 2.453 2.570 0.070 3 0 "[ . 1 . 2]" 1
18 1 2 GLY QA 1 3 ALA H . . 2.500 2.332 2.310 2.346 . 0 0 "[ . 1 . 2]" 1
19 1 3 ALA HA 1 4 GLY H . . 2.300 2.812 2.776 2.836 0.536 13 17 "[* *-********+** ** *]" 1
20 1 3 ALA HA 1 19 PHE QB . . 3.000 2.365 2.347 2.379 . 0 0 "[ . 1 . 2]" 1
21 1 3 ALA HA 1 19 PHE QD . . 4.500 2.759 2.696 2.820 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLY H 1 19 PHE QB . . 3.000 2.288 2.274 2.298 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLY QA 1 5 HIS H . . 2.500 2.286 2.266 2.305 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLY QA 1 19 PHE QB . . 4.000 3.336 3.303 3.352 . 0 0 "[ . 1 . 2]" 1
25 1 5 HIS H 1 5 HIS HB2 . . 3.000 2.346 2.294 2.399 . 0 0 "[ . 1 . 2]" 1
26 1 5 HIS H 1 5 HIS HB3 . . 3.500 3.551 3.381 3.628 0.128 19 0 "[ . 1 . 2]" 1
27 1 5 HIS H 1 6 VAL H . . 2.500 2.517 2.428 2.565 0.065 9 0 "[ . 1 . 2]" 1
28 1 5 HIS HA 1 5 HIS HB2 . . 3.000 3.047 2.976 3.080 0.080 18 0 "[ . 1 . 2]" 1
29 1 5 HIS HA 1 19 PHE QD . . 4.500 4.255 4.151 4.349 . 0 0 "[ . 1 . 2]" 1
30 1 5 HIS HB2 1 6 VAL H . . 3.500 3.177 2.952 3.694 0.194 4 0 "[ . 1 . 2]" 1
31 1 5 HIS HB3 1 6 VAL H . . 3.500 3.521 3.423 3.698 0.198 18 0 "[ . 1 . 2]" 1
32 1 6 VAL H 1 19 PHE QB . . 3.500 3.218 2.943 3.324 . 0 0 "[ . 1 . 2]" 1
33 1 6 VAL H 1 19 PHE QD . . 4.500 4.146 3.913 4.240 . 0 0 "[ . 1 . 2]" 1
34 1 6 VAL H 1 20 TYR H . . 2.500 2.810 2.577 2.903 0.403 9 0 "[ . 1 . 2]" 1
35 1 6 VAL HA 1 7 PRO HD2 . . 2.300 2.319 2.306 2.335 0.035 5 0 "[ . 1 . 2]" 1
36 1 6 VAL HA 1 7 PRO HD3 . . 2.300 2.605 2.591 2.617 0.317 19 0 "[ . 1 . 2]" 1
37 1 6 VAL HB 1 20 TYR H . . 3.500 3.597 3.556 3.631 0.131 2 0 "[ . 1 . 2]" 1
38 1 6 VAL HB 1 20 TYR QE . . 4.500 3.100 3.082 3.131 . 0 0 "[ . 1 . 2]" 1
39 1 6 VAL QG 1 20 TYR QE . . 5.500 2.582 2.567 2.597 . 0 0 "[ . 1 . 2]" 1
40 1 7 PRO HA 1 8 GLU H . . 2.300 2.386 2.373 2.403 0.103 5 0 "[ . 1 . 2]" 1
41 1 7 PRO HA 1 19 PHE HA . . 2.500 2.231 2.223 2.240 . 0 0 "[ . 1 . 2]" 1
42 1 7 PRO HA 1 19 PHE QD . . 4.000 2.569 2.532 2.611 . 0 0 "[ . 1 . 2]" 1
43 1 7 PRO QB 1 10 PHE HZ . . 2.800 3.291 3.221 3.347 0.547 4 7 "[ +. * * * -**]" 1
44 1 7 PRO QB 1 16 PRO QB . . 3.000 2.375 2.225 2.457 . 0 0 "[ . 1 . 2]" 1
45 1 7 PRO QB 1 16 PRO HG3 . . 2.800 2.566 2.468 2.722 . 0 0 "[ . 1 . 2]" 1
46 1 7 PRO QB 1 19 PHE QD . . 4.500 3.200 3.145 3.256 . 0 0 "[ . 1 . 2]" 1
47 1 7 PRO HD2 1 19 PHE QD . . 4.500 4.097 4.078 4.133 . 0 0 "[ . 1 . 2]" 1
48 1 7 PRO HG3 1 10 PHE HZ . . 2.300 2.406 2.388 2.427 0.127 14 0 "[ . 1 . 2]" 1
49 1 7 PRO HG3 1 19 PHE QD . . 4.500 4.597 4.568 4.639 0.139 17 0 "[ . 1 . 2]" 1
50 1 8 GLU H 1 9 TYR H . . 2.500 2.464 2.414 2.503 0.003 7 0 "[ . 1 . 2]" 1
51 1 8 GLU H 1 19 PHE HA . . 2.300 2.514 2.490 2.561 0.261 7 0 "[ . 1 . 2]" 1
52 1 8 GLU H 1 20 TYR H . . 3.500 4.686 4.647 4.731 1.231 17 20 [**************-*+***] 1
53 1 8 GLU HA 1 20 TYR QD . . 4.500 3.226 3.113 3.355 . 0 0 "[ . 1 . 2]" 1
54 1 8 GLU HA 1 20 TYR QE . . 4.500 2.620 2.523 2.691 . 0 0 "[ . 1 . 2]" 1
55 1 8 GLU QB 1 9 TYR H . . 3.000 2.428 2.381 2.477 . 0 0 "[ . 1 . 2]" 1
56 1 8 GLU QB 1 9 TYR QD . . 2.000 2.384 2.281 2.526 0.526 3 4 "[* + . -*1 . 2]" 1
57 1 8 GLU QB 1 20 TYR H . . 4.500 5.499 5.468 5.543 1.043 7 20 [******+**-**********] 1
58 1 8 GLU QB 1 20 TYR QD . . 4.500 4.184 4.159 4.219 . 0 0 "[ . 1 . 2]" 1
59 1 8 GLU QG 1 9 TYR H . . 4.000 4.060 4.042 4.080 0.080 18 0 "[ . 1 . 2]" 1
60 1 8 GLU QG 1 19 PHE HA . . 3.500 2.507 2.443 2.539 . 0 0 "[ . 1 . 2]" 1
61 1 8 GLU QG 1 20 TYR QD . . 4.500 2.256 2.228 2.292 . 0 0 "[ . 1 . 2]" 1
62 1 9 TYR HA 1 10 PHE H . . 2.300 2.556 2.533 2.583 0.283 17 0 "[ . 1 . 2]" 1
63 1 9 TYR HB2 1 10 PHE H . . 3.000 2.884 2.399 3.479 0.479 3 0 "[ . 1 . 2]" 1
64 1 9 TYR HB3 1 10 PHE H . . 3.500 3.189 2.436 3.810 0.310 20 0 "[ . 1 . 2]" 1
65 1 10 PHE HA 1 11 VAL H . . 2.300 2.509 2.469 2.637 0.337 17 0 "[ . 1 . 2]" 1
66 1 10 PHE HA 1 16 PRO HA . . 2.000 2.394 2.327 2.455 0.455 8 0 "[ . 1 . 2]" 1
67 1 10 PHE HA 1 17 ILE H . . 3.500 3.968 3.702 4.113 0.613 18 8 "[ -* . **1 * . *+*2]" 1
68 1 10 PHE HB2 1 11 VAL H . . 3.300 3.647 3.461 3.728 0.428 14 0 "[ . 1 . 2]" 1
69 1 10 PHE HB3 1 11 VAL H . . 2.800 2.397 2.332 2.453 . 0 0 "[ . 1 . 2]" 1
70 1 10 PHE HD2 1 16 PRO HD3 . . 2.500 2.741 2.551 2.906 0.406 2 0 "[ . 1 . 2]" 1
71 1 10 PHE HE1 1 16 PRO QB . . 4.300 4.621 4.443 4.706 0.406 9 0 "[ . 1 . 2]" 1
72 1 10 PHE HE2 1 16 PRO QB . . 3.500 3.180 3.003 3.296 . 0 0 "[ . 1 . 2]" 1
73 1 10 PHE HE2 1 16 PRO HG3 . . 3.000 3.349 3.231 3.443 0.443 2 0 "[ . 1 . 2]" 1
74 1 11 VAL H 1 12 ARG H . . 4.500 4.471 4.372 4.529 0.029 4 0 "[ . 1 . 2]" 1
75 1 11 VAL HA 1 12 ARG H . . 2.500 2.839 2.649 2.989 0.489 17 0 "[ . 1 . 2]" 1
76 1 11 VAL HB 1 12 ARG H . . 2.800 2.364 2.301 2.426 . 0 0 "[ . 1 . 2]" 1
77 1 11 VAL QG 1 12 ARG H . . 5.000 2.420 2.257 2.627 . 0 0 "[ . 1 . 2]" 1
78 1 12 ARG H 1 13 GLY H . . 3.500 3.907 3.768 4.089 0.589 4 2 "[ +. 1 - 2]" 1
79 1 12 ARG H 1 15 THR H . . 5.500 6.048 5.862 6.291 0.791 4 13 "[***+*** 1 -* *** *2]" 1
80 1 12 ARG HA 1 13 GLY H . . 2.500 2.549 2.467 2.627 0.127 7 0 "[ . 1 . 2]" 1
81 1 13 GLY H 1 14 ASP H . . 2.800 3.244 3.098 3.405 0.605 4 3 "[ +. - 1 * . 2]" 1
82 1 13 GLY HA2 1 14 ASP H . . 2.300 2.524 2.502 2.552 0.252 16 0 "[ . 1 . 2]" 1
83 1 14 ASP H 1 15 THR H . . 2.500 2.634 2.522 2.807 0.307 1 0 "[ . 1 . 2]" 1
84 1 15 THR HA 1 16 PRO HD2 . . 2.300 2.541 2.451 2.695 0.395 5 0 "[ . 1 . 2]" 1
85 1 15 THR HA 1 16 PRO HD3 . . 2.300 2.491 2.441 2.531 0.231 8 0 "[ . 1 . 2]" 1
86 1 16 PRO HA 1 17 ILE H . . 2.000 2.501 2.406 2.546 0.546 8 11 "[*** .- +**** . **]" 1
87 1 16 PRO QB 1 17 ILE H . . 3.000 2.751 2.654 2.999 . 0 0 "[ . 1 . 2]" 1
88 1 16 PRO QB 1 19 PHE QE . . 4.500 3.835 3.702 3.929 . 0 0 "[ . 1 . 2]" 1
89 1 16 PRO HG2 1 19 PHE QE . . 4.500 3.355 3.194 3.443 . 0 0 "[ . 1 . 2]" 1
90 1 16 PRO HG3 1 19 PHE QE . . 4.300 3.114 3.046 3.190 . 0 0 "[ . 1 . 2]" 1
91 1 17 ILE H 1 18 SER H . . 2.300 2.648 2.475 2.784 0.484 16 0 "[ . 1 . 2]" 1
92 1 17 ILE HA 1 18 SER H . . 2.300 2.939 2.760 3.255 0.955 5 19 "[***-+********** ****]" 1
93 1 17 ILE QG 1 18 SER H . . 4.000 4.561 4.504 4.653 0.653 14 20 [*************+***-**] 1
94 1 17 ILE MG 1 18 SER H . . 4.000 4.343 4.230 4.493 0.493 5 0 "[ . 1 . 2]" 1
95 1 17 ILE MG 1 19 PHE QE . . 5.000 5.149 5.066 5.313 0.313 5 0 "[ . 1 . 2]" 1
96 1 18 SER HA 1 19 PHE H . . 2.500 2.436 2.409 2.477 . 0 0 "[ . 1 . 2]" 1
97 1 18 SER HA 1 19 PHE QD . . 4.000 2.837 2.707 3.076 . 0 0 "[ . 1 . 2]" 1
98 1 18 SER QB 1 19 PHE H . . 2.300 2.631 2.581 2.758 0.458 7 0 "[ . 1 . 2]" 1
99 1 18 SER QB 1 19 PHE QD . . 4.500 4.362 4.303 4.453 . 0 0 "[ . 1 . 2]" 1
100 1 19 PHE HA 1 20 TYR H . . 2.300 2.621 2.591 2.644 0.344 16 0 "[ . 1 . 2]" 1
101 1 19 PHE QB 1 20 TYR H . . 2.500 2.321 2.304 2.343 . 0 0 "[ . 1 . 2]" 1
102 1 20 TYR HA 1 21 GLY H . . 2.300 2.614 2.564 2.690 0.390 16 0 "[ . 1 . 2]" 1
103 1 20 TYR QB 1 21 GLY H . . 2.500 2.332 2.296 2.383 . 0 0 "[ . 1 . 2]" 1
104 1 20 TYR QD 1 21 GLY H . . 4.500 4.308 4.275 4.344 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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