NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643186 |
6g4x   |
34254 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6g4x
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 105
_Distance_constraint_stats_list.Viol_count 927
_Distance_constraint_stats_list.Viol_total 14106.053
_Distance_constraint_stats_list.Viol_max 2.554
_Distance_constraint_stats_list.Viol_rms 0.5168
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3359
_Distance_constraint_stats_list.Viol_average_violations_only 0.7608
_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 3 PRO 54.140 1.356 8 20 [*******+-***********]
1 4 ILE 45.496 1.318 17 20 [********-*******+***]
1 5 LEU 79.186 1.924 10 20 [*********+*****-****]
1 6 ALA 71.842 1.513 10 20 [-********+**********]
1 7 SER 124.337 1.685 8 20 [*******+-***********]
1 8 LEU 110.237 1.544 17 20 [*********-******+***]
1 9 ALA 88.621 1.924 10 20 [*********+***-******]
1 10 ALA 80.967 1.685 8 20 [*******+***-********]
1 11 LYS 47.723 1.544 17 20 [*******-********+***]
1 12 PHE 5.477 1.105 17 3 "[ . - * . + 2]"
1 13 GLY 48.321 1.470 20 20 [*************-*****+]
1 14 PRO 29.180 2.097 18 18 "[*******-*** **** +**]"
1 15 LYS 48.869 1.234 8 20 [*******+*-**********]
1 16 LEU 67.725 1.226 1 20 [+********-**********]
1 17 PHE 124.621 2.554 5 20 [****+**-************]
1 18 SER 77.825 2.016 17 20 [-***************+***]
1 19 LEU 65.474 1.888 17 20 [***************-+***]
1 20 VAL 76.470 2.554 5 20 [****+*********-*****]
1 21 THR 17.809 1.315 3 19 "[-*+************** **]"
1 22 LYS 45.419 1.888 17 18 "[* *******-** ***+***]"
1 23 LYS 25.041 1.723 9 15 "[ * *****+- * **** **]"
1 24 SER 12.145 1.218 20 10 "[ * *.- ** ***. * +]"
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 3 PRO HA 1 6 ALA H . . 5.220 3.382 3.233 3.580 . 0 0 "[ . 1 . 2]" 1
2 1 3 PRO HA 1 7 SER H . . 2.400 3.660 3.484 3.756 1.356 8 20 [*******+********-***] 1
3 1 3 PRO QD 1 4 ILE H . . 2.390 3.109 2.948 3.245 0.855 12 20 [********-**+********] 1
4 1 3 PRO QG 1 7 SER H . . 5.130 5.858 5.807 5.904 0.774 1 20 [+*******-***********] 1
5 1 4 ILE H 1 4 ILE HA . . 2.400 2.825 2.807 2.861 0.461 5 0 "[ . 1 . 2]" 1
6 1 4 ILE H 1 4 ILE HB . . 2.590 2.597 2.544 2.745 0.155 5 0 "[ . 1 . 2]" 1
7 1 4 ILE H 1 5 LEU H . . 4.320 2.821 2.708 2.927 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE HA 1 7 SER H . . 2.400 3.482 3.302 3.718 1.318 17 20 [**********-*****+***] 1
9 1 4 ILE HB 1 5 LEU H . . 4.230 4.092 4.054 4.187 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE QG 1 5 LEU HA . . 4.580 3.791 3.696 3.920 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE QG 1 7 SER H . . 5.340 5.089 4.773 5.473 0.133 15 0 "[ . 1 . 2]" 1
12 1 5 LEU H 1 5 LEU QB . . 2.610 2.496 2.378 2.619 0.009 17 0 "[ . 1 . 2]" 1
13 1 5 LEU H 1 5 LEU HG . . 2.930 2.237 2.090 2.382 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 6 ALA H . . 3.980 2.683 2.602 2.835 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU HA 1 6 ALA H . . 2.400 3.585 3.569 3.608 1.208 6 20 [*****+************-*] 1
16 1 5 LEU HA 1 8 LEU H . . 2.400 3.398 3.165 3.610 1.210 10 20 [*********+*****-****] 1
17 1 5 LEU QB 1 9 ALA H . . 2.780 4.557 4.490 4.704 1.924 10 20 [********-+**********] 1
18 1 6 ALA H 1 7 SER H . . 3.890 2.832 2.803 2.884 . 0 0 "[ . 1 . 2]" 1
19 1 6 ALA HA 1 9 ALA H . . 3.240 3.442 3.329 3.673 0.433 17 0 "[ . 1 . 2]" 1
20 1 6 ALA HA 1 10 ALA H . . 2.400 3.646 3.387 3.913 1.513 10 20 [*******-*+**********] 1
21 1 6 ALA MB 1 7 SER H . . 4.040 2.530 2.492 2.570 . 0 0 "[ . 1 . 2]" 1
22 1 6 ALA MB 1 9 ALA H . . 3.760 4.720 4.654 4.847 1.087 17 20 [-***************+***] 1
23 1 7 SER H 1 7 SER HB2 . . 2.400 2.483 2.426 2.517 0.117 1 0 "[ . 1 . 2]" 1
24 1 7 SER H 1 7 SER HB3 . . 2.400 2.565 2.522 2.595 0.195 12 0 "[ . 1 . 2]" 1
25 1 7 SER H 1 8 LEU H . . 4.070 2.919 2.803 2.988 . 0 0 "[ . 1 . 2]" 1
26 1 7 SER HA 1 8 LEU H . . 2.400 3.634 3.613 3.660 1.260 10 20 [*********+******-***] 1
27 1 7 SER HA 1 10 ALA H . . 2.400 3.818 3.424 4.085 1.685 8 20 [*******+********-***] 1
28 1 7 SER HA 1 10 ALA MB . . 4.560 2.938 2.381 3.396 . 0 0 "[ . 1 . 2]" 1
29 1 7 SER QB 1 8 LEU H . . 2.390 2.619 2.539 2.681 0.291 19 0 "[ . 1 . 2]" 1
30 1 8 LEU H 1 8 LEU HA . . 2.400 2.843 2.766 2.874 0.474 8 0 "[ . 1 . 2]" 1
31 1 8 LEU H 1 8 LEU QB . . 2.620 2.304 2.118 2.560 . 0 0 "[ . 1 . 2]" 1
32 1 8 LEU H 1 9 ALA H . . 3.080 2.790 2.699 2.873 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU HA 1 9 ALA H . . 2.520 3.621 3.592 3.631 1.111 2 20 [*+*******-**********] 1
34 1 8 LEU HA 1 11 LYS H . . 2.430 3.742 3.343 3.974 1.544 17 20 [*********-******+***] 1
35 1 8 LEU HA 1 12 PHE H . . 5.500 4.173 3.747 4.659 . 0 0 "[ . 1 . 2]" 1
36 1 8 LEU HA 1 12 PHE QE . . 3.800 3.951 3.562 4.905 1.105 17 3 "[ . - * . + 2]" 1
37 1 8 LEU QB 1 9 ALA H . . 4.030 2.644 2.436 3.695 . 0 0 "[ . 1 . 2]" 1
38 1 9 ALA HA 1 12 PHE H . . 4.170 3.633 3.371 4.036 . 0 0 "[ . 1 . 2]" 1
39 1 9 ALA HA 1 13 GLY H . . 4.480 4.805 3.746 5.156 0.676 20 6 "[ * ** 1* -. +]" 1
40 1 10 ALA H 1 10 ALA HA . . 2.400 2.800 2.745 2.831 0.431 8 0 "[ . 1 . 2]" 1
41 1 10 ALA H 1 10 ALA MB . . 3.480 2.186 2.176 2.197 . 0 0 "[ . 1 . 2]" 1
42 1 10 ALA H 1 11 LYS H . . 3.950 2.731 2.671 2.840 . 0 0 "[ . 1 . 2]" 1
43 1 10 ALA HA 1 13 GLY H . . 4.630 3.825 3.556 3.971 . 0 0 "[ . 1 . 2]" 1
44 1 10 ALA MB 1 11 LYS H . . 3.080 2.523 2.409 2.602 . 0 0 "[ . 1 . 2]" 1
45 1 10 ALA MB 1 12 PHE H . . 4.620 4.643 4.403 4.904 0.284 8 0 "[ . 1 . 2]" 1
46 1 10 ALA MB 1 13 GLY H . . 3.830 4.767 4.572 4.877 1.047 18 20 [***********-*****+**] 1
47 1 11 LYS H 1 11 LYS QB . . 2.800 2.110 2.054 2.274 . 0 0 "[ . 1 . 2]" 1
48 1 11 LYS H 1 12 PHE H . . 3.950 2.784 2.594 2.940 . 0 0 "[ . 1 . 2]" 1
49 1 11 LYS HA 1 11 LYS QB . . 2.400 2.372 2.323 2.474 0.074 18 0 "[ . 1 . 2]" 1
50 1 11 LYS HA 1 13 GLY QA . . 4.000 5.067 4.636 5.470 1.470 20 20 [*******-***********+] 1
51 1 11 LYS QB 1 12 PHE H . . 3.830 2.773 2.551 3.223 . 0 0 "[ . 1 . 2]" 1
52 1 12 PHE H 1 12 PHE QB . . 3.450 2.395 2.180 2.460 . 0 0 "[ . 1 . 2]" 1
53 1 12 PHE H 1 12 PHE QE . . 5.000 4.852 4.566 5.418 0.418 12 0 "[ . 1 . 2]" 1
54 1 12 PHE H 1 13 GLY H . . 3.950 2.634 2.306 2.803 . 0 0 "[ . 1 . 2]" 1
55 1 12 PHE QB 1 13 GLY H . . 4.000 3.457 2.521 3.781 . 0 0 "[ . 1 . 2]" 1
56 1 12 PHE HB2 1 13 GLY H . . 4.570 3.652 2.587 4.075 . 0 0 "[ . 1 . 2]" 1
57 1 12 PHE HB3 1 13 GLY H . . 4.570 4.300 3.484 4.495 . 0 0 "[ . 1 . 2]" 1
58 1 13 GLY H 1 14 PRO QD . . 3.210 2.504 2.345 3.604 0.394 8 0 "[ . 1 . 2]" 1
59 1 14 PRO HA 1 17 PHE H . . 2.960 3.244 3.095 3.756 0.796 19 2 "[ . - 1 . +2]" 1
60 1 14 PRO HA 1 17 PHE QB . . 2.870 2.780 2.295 3.368 0.498 19 0 "[ . 1 . 2]" 1
61 1 14 PRO QB 1 17 PHE QE . . 5.340 6.443 5.194 7.437 2.097 18 17 "[******* -** **** +**]" 1
62 1 14 PRO QD 1 15 LYS H . . 4.410 2.881 2.668 3.147 . 0 0 "[ . 1 . 2]" 1
63 1 15 LYS H 1 15 LYS QB . . 3.080 2.342 2.168 2.751 . 0 0 "[ . 1 . 2]" 1
64 1 15 LYS H 1 16 LEU H . . 4.070 2.788 2.578 2.985 . 0 0 "[ . 1 . 2]" 1
65 1 15 LYS HA 1 16 LEU H . . 2.400 3.575 3.472 3.626 1.226 1 20 [+****************-**] 1
66 1 15 LYS HA 1 18 SER H . . 2.400 3.235 2.602 3.634 1.234 8 19 "[*******+*******-* **]" 1
67 1 15 LYS QB 1 16 LEU H . . 2.400 2.833 2.470 3.198 0.798 18 5 "[ * . - * + *]" 1
68 1 16 LEU H 1 16 LEU HA . . 2.400 2.815 2.785 2.851 0.451 4 0 "[ . 1 . 2]" 1
69 1 16 LEU H 1 16 LEU QB . . 3.630 2.402 2.134 2.742 . 0 0 "[ . 1 . 2]" 1
70 1 16 LEU H 1 17 PHE H . . 3.050 2.709 2.618 2.827 . 0 0 "[ . 1 . 2]" 1
71 1 16 LEU HA 1 16 LEU QB . . 2.400 2.379 2.146 2.445 0.045 14 0 "[ . 1 . 2]" 1
72 1 16 LEU HA 1 17 PHE H . . 2.520 3.579 3.487 3.615 1.095 10 20 [***-*****+**********] 1
73 1 16 LEU HA 1 19 LEU H . . 3.550 3.833 3.522 4.669 1.119 8 4 "[ * + 1 * .- 2]" 1
74 1 16 LEU QB 1 17 PHE H . . 4.110 2.762 2.479 3.803 . 0 0 "[ . 1 . 2]" 1
75 1 17 PHE H 1 17 PHE QB . . 2.800 2.192 2.009 2.281 . 0 0 "[ . 1 . 2]" 1
76 1 17 PHE H 1 18 SER H . . 4.260 2.706 2.536 2.855 . 0 0 "[ . 1 . 2]" 1
77 1 17 PHE HA 1 18 SER QB . . 3.620 5.463 5.191 5.636 2.016 17 20 [**-*************+***] 1
78 1 17 PHE HA 1 20 VAL H . . 2.400 4.290 3.688 4.954 2.554 5 20 [****+***********-***] 1
79 1 18 SER H 1 18 SER HA . . 2.400 2.767 2.665 2.886 0.486 18 0 "[ . 1 . 2]" 1
80 1 18 SER H 1 19 LEU H . . 3.890 3.031 2.881 3.264 . 0 0 "[ . 1 . 2]" 1
81 1 18 SER QB 1 21 THR HA . . 3.740 4.584 3.692 5.055 1.315 3 19 "[-*+************** **]" 1
82 1 19 LEU H 1 19 LEU HA . . 2.400 2.822 2.750 2.870 0.470 11 0 "[ . 1 . 2]" 1
83 1 19 LEU H 1 19 LEU HB2 . . 3.520 3.647 3.595 3.729 0.209 11 0 "[ . 1 . 2]" 1
84 1 19 LEU H 1 19 LEU QB . . 2.700 2.521 2.410 2.733 0.033 18 0 "[ . 1 . 2]" 1
85 1 19 LEU H 1 19 LEU HB3 . . 3.520 2.571 2.446 2.816 . 0 0 "[ . 1 . 2]" 1
86 1 19 LEU H 1 19 LEU HG . . 3.860 2.398 1.999 2.736 . 0 0 "[ . 1 . 2]" 1
87 1 19 LEU QB 1 20 VAL H . . 2.390 3.735 3.531 3.884 1.494 14 20 [****-********+******] 1
88 1 19 LEU HG 1 20 VAL H . . 3.670 2.606 2.188 2.942 . 0 0 "[ . 1 . 2]" 1
89 1 19 LEU HG 1 20 VAL HA . . 5.100 4.820 4.479 5.517 0.417 18 0 "[ . 1 . 2]" 1
90 1 19 LEU HG 1 22 LYS H . . 4.800 5.870 4.931 6.688 1.888 17 15 "[* **.****-** ** + **]" 1
91 1 20 VAL H 1 20 VAL HB . . 3.980 2.798 2.425 3.778 . 0 0 "[ . 1 . 2]" 1
92 1 20 VAL H 1 21 THR H . . 3.670 2.282 2.036 2.637 . 0 0 "[ . 1 . 2]" 1
93 1 20 VAL HA 1 22 LYS H . . 4.510 4.944 4.222 5.316 0.806 18 11 "[* **. * 1 * *- *+**]" 1
94 1 20 VAL HB 1 21 THR H . . 4.320 3.895 3.368 4.436 0.116 12 0 "[ . 1 . 2]" 1
95 1 20 VAL QG 1 23 LYS H . . 5.440 4.854 2.171 6.133 0.693 5 2 "[ + -1 . 2]" 1
96 1 21 THR H 1 21 THR HB . . 2.990 2.888 2.726 3.693 0.703 13 1 "[ . 1 + . 2]" 1
97 1 21 THR H 1 22 LYS H . . 4.110 3.022 2.881 3.465 . 0 0 "[ . 1 . 2]" 1
98 1 22 LYS H 1 23 LYS H . . 3.980 3.789 3.013 4.333 0.353 9 0 "[ . 1 . 2]" 1
99 1 22 LYS H 1 23 LYS QB . . 3.730 4.237 3.256 5.453 1.723 9 10 "[ * **+- * *** *2]" 1
100 1 22 LYS HA 1 23 LYS H . . 2.400 2.442 2.129 3.477 1.077 12 2 "[ . 1 + . - 2]" 1
101 1 23 LYS H 1 23 LYS HB2 . . 4.170 3.343 2.491 4.150 . 0 0 "[ . 1 . 2]" 1
102 1 23 LYS H 1 23 LYS HB3 . . 4.170 3.393 2.350 3.997 . 0 0 "[ . 1 . 2]" 1
103 1 23 LYS H 1 23 LYS QG . . 4.450 4.055 3.131 4.561 0.111 1 0 "[ . 1 . 2]" 1
104 1 23 LYS QB 1 24 SER HA . . 3.940 4.297 3.631 5.158 1.218 20 8 "[ * -.* * * *. * +]" 1
105 1 24 SER H 1 24 SER HA . . 2.400 2.486 2.171 2.967 0.567 4 5 "[ +.- ** * . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 2:14:26 AM GMT (wattos1)