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 |
|
|
470249 |
2ak0   |
6817 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ak0
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 352
_Distance_constraint_stats_list.Viol_total 421.722
_Distance_constraint_stats_list.Viol_max 0.195
_Distance_constraint_stats_list.Viol_rms 0.0299
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0118
_Distance_constraint_stats_list.Viol_average_violations_only 0.0599
_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 0.759 0.195 7 0 "[ . 1 . 2]"
1 2 CYS 2.710 0.195 7 0 "[ . 1 . 2]"
1 3 CYS 4.202 0.147 7 0 "[ . 1 . 2]"
1 4 SER 1.179 0.089 3 0 "[ . 1 . 2]"
1 5 ASN 2.832 0.147 7 0 "[ . 1 . 2]"
1 6 PRO 0.303 0.086 20 0 "[ . 1 . 2]"
1 7 VAL 1.791 0.095 16 0 "[ . 1 . 2]"
1 8 CYS 4.471 0.155 16 0 "[ . 1 . 2]"
1 9 HIS 4.144 0.155 16 0 "[ . 1 . 2]"
1 10 LEU 1.987 0.137 5 0 "[ . 1 . 2]"
1 11 GLU 1.459 0.101 20 0 "[ . 1 . 2]"
1 12 HIS 3.405 0.107 11 0 "[ . 1 . 2]"
1 13 SER 0.345 0.114 1 0 "[ . 1 . 2]"
1 14 ASN 1.087 0.080 9 0 "[ . 1 . 2]"
1 15 LEU 2.705 0.109 2 0 "[ . 1 . 2]"
1 16 CYS 3.420 0.160 11 0 "[ . 1 . 2]"
1 17 GLY 1.810 0.174 12 0 "[ . 1 . 2]"
1 18 ALA 1.009 0.174 12 0 "[ . 1 . 2]"
1 19 GLY 0.194 0.151 3 0 "[ . 1 . 2]"
1 20 GLY 0.529 0.142 9 0 "[ . 1 . 2]"
1 21 ALA 0.706 0.148 18 0 "[ . 1 . 2]"
1 22 ALA 0.651 0.148 18 0 "[ . 1 . 2]"
1 23 GLY 0.474 0.139 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 HA2 1 2 CYS H 2.455 . 3.210 3.132 2.280 3.315 0.105 6 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 3 CYS H 3.555 . 5.310 4.828 4.176 5.251 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY HA3 1 2 CYS H 2.455 . 3.210 2.286 2.080 3.405 0.195 7 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 3 CYS H 3.555 . 5.310 4.010 3.497 5.253 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 3 CYS H 2.580 . 3.360 2.681 2.403 2.954 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 3 CYS H 2.720 . 3.640 3.528 3.479 3.565 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 5 ASN HB2 2.625 . 3.450 3.229 2.631 3.549 0.099 8 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 8 CYS HB3 3.650 . 4.000 3.266 2.492 4.011 0.011 9 0 "[ . 1 . 2]" 1
9 1 2 CYS HB2 1 3 CYS H 2.750 . 3.700 3.770 3.684 3.834 0.134 20 0 "[ . 1 . 2]" 1
10 1 2 CYS HB3 1 3 CYS H 2.300 . 2.800 2.532 2.345 2.867 0.067 9 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 4 SER H 2.380 . 2.960 2.725 2.571 2.817 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HA 1 5 ASN H 2.720 . 3.640 3.713 3.468 3.787 0.147 7 0 "[ . 1 . 2]" 1
13 1 3 CYS HB2 1 4 SER H 2.690 . 3.580 3.010 2.840 3.589 0.009 8 0 "[ . 1 . 2]" 1
14 1 3 CYS HB3 1 4 SER H 2.875 . 3.950 3.968 3.831 4.039 0.089 3 0 "[ . 1 . 2]" 1
15 1 3 CYS HB3 1 16 CYS HB2 3.650 . 4.000 3.791 2.635 4.104 0.104 12 0 "[ . 1 . 2]" 1
16 1 4 SER H 1 5 ASN H 2.335 . 2.870 2.494 2.357 2.585 . 0 0 "[ . 1 . 2]" 1
17 1 4 SER HA 1 5 ASN H 2.595 . 3.390 3.417 3.286 3.443 0.053 12 0 "[ . 1 . 2]" 1
18 1 5 ASN HA 1 6 PRO HD2 2.195 . 2.590 2.191 1.880 2.538 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASN HA 1 6 PRO HD3 2.195 . 2.590 2.233 1.898 2.544 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASN HB2 1 8 CYS H 2.595 . 3.390 3.223 3.057 3.406 0.016 8 0 "[ . 1 . 2]" 1
21 1 5 ASN HB2 1 9 HIS H 3.310 . 4.820 3.947 3.601 4.281 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASN HB3 1 8 CYS H 3.325 . 4.850 2.665 2.444 2.990 . 0 0 "[ . 1 . 2]" 1
23 1 6 PRO HA 1 9 HIS HB2 2.520 . 3.240 3.227 3.074 3.326 0.086 20 0 "[ . 1 . 2]" 1
24 1 6 PRO HA 1 9 HIS HB3 2.520 . 3.240 2.778 2.622 3.044 . 0 0 "[ . 1 . 2]" 1
25 1 6 PRO HB2 1 7 VAL H 3.215 . 4.630 2.672 2.299 2.981 . 0 0 "[ . 1 . 2]" 1
26 1 6 PRO HB3 1 7 VAL H 3.215 . 4.630 3.937 3.748 4.059 . 0 0 "[ . 1 . 2]" 1
27 1 6 PRO HD2 1 7 VAL H 3.650 . 5.500 3.046 2.718 3.318 . 0 0 "[ . 1 . 2]" 1
28 1 6 PRO HD3 1 7 VAL H 3.650 . 5.500 4.158 4.063 4.266 . 0 0 "[ . 1 . 2]" 1
29 1 7 VAL H 1 8 CYS H 2.225 . 2.650 2.714 2.685 2.745 0.095 16 0 "[ . 1 . 2]" 1
30 1 7 VAL HA 1 9 HIS H 3.650 . 5.500 4.452 4.332 4.543 . 0 0 "[ . 1 . 2]" 1
31 1 7 VAL HA 1 10 LEU H 2.795 . 3.790 3.652 3.542 3.794 0.004 8 0 "[ . 1 . 2]" 1
32 1 7 VAL HA 1 10 LEU QB 3.235 . 4.670 3.045 2.872 3.253 . 0 0 "[ . 1 . 2]" 1
33 1 7 VAL HB 1 8 CYS H 2.285 . 2.770 2.405 2.326 2.490 . 0 0 "[ . 1 . 2]" 1
34 1 7 VAL QG 1 12 HIS HD1 4.945 . 8.090 8.093 7.922 8.178 0.088 20 0 "[ . 1 . 2]" 1
35 1 7 VAL MG1 1 8 CYS H 4.165 . 6.530 3.365 3.279 3.454 . 0 0 "[ . 1 . 2]" 1
36 1 7 VAL MG2 1 8 CYS H 4.165 . 6.530 3.709 3.664 3.787 . 0 0 "[ . 1 . 2]" 1
37 1 8 CYS H 1 9 HIS H 2.315 . 2.830 2.592 2.526 2.634 . 0 0 "[ . 1 . 2]" 1
38 1 8 CYS HA 1 11 GLU H 2.985 . 4.170 3.534 3.443 3.658 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS HA 1 12 HIS HD2 3.000 . 4.200 3.363 2.580 3.754 . 0 0 "[ . 1 . 2]" 1
40 1 8 CYS HB2 1 9 HIS H 2.580 . 3.560 3.653 3.596 3.715 0.155 16 0 "[ . 1 . 2]" 1
41 1 8 CYS HB3 1 9 HIS H 2.455 . 3.110 2.632 2.499 2.749 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS HB3 1 12 HIS HD2 3.650 . 5.500 5.198 3.916 5.607 0.107 11 0 "[ . 1 . 2]" 1
43 1 9 HIS H 1 10 LEU H 2.470 . 3.140 2.708 2.626 2.803 . 0 0 "[ . 1 . 2]" 1
44 1 9 HIS HA 1 12 HIS H 2.905 . 4.010 3.700 3.513 3.925 . 0 0 "[ . 1 . 2]" 1
45 1 9 HIS HB2 1 10 LEU H 2.690 . 3.580 3.679 3.636 3.717 0.137 5 0 "[ . 1 . 2]" 1
46 1 9 HIS HB3 1 10 LEU H 2.690 . 3.580 2.526 2.394 2.657 . 0 0 "[ . 1 . 2]" 1
47 1 10 LEU H 1 11 GLU H 2.440 . 3.080 2.690 2.600 2.764 . 0 0 "[ . 1 . 2]" 1
48 1 10 LEU HA 1 11 GLU H 2.690 . 3.580 3.545 3.531 3.558 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU QB 1 11 GLU H 3.020 . 4.240 2.413 2.314 2.628 . 0 0 "[ . 1 . 2]" 1
50 1 11 GLU H 1 12 HIS H 2.335 . 2.870 2.663 2.600 2.747 . 0 0 "[ . 1 . 2]" 1
51 1 11 GLU HA 1 12 HIS H 2.640 . 3.480 3.533 3.512 3.545 0.065 8 0 "[ . 1 . 2]" 1
52 1 11 GLU QB 1 12 HIS H 2.710 . 3.620 2.414 2.225 2.559 . 0 0 "[ . 1 . 2]" 1
53 1 11 GLU QB 1 12 HIS HD2 2.945 . 4.090 2.153 1.787 2.915 0.013 17 0 "[ . 1 . 2]" 1
54 1 11 GLU HB2 1 12 HIS H 2.845 . 3.890 3.775 3.501 3.860 . 0 0 "[ . 1 . 2]" 1
55 1 11 GLU HB2 1 12 HIS HD2 3.155 . 4.510 3.768 3.412 4.590 0.080 5 0 "[ . 1 . 2]" 1
56 1 11 GLU HB3 1 12 HIS H 2.845 . 3.890 2.443 2.250 2.597 . 0 0 "[ . 1 . 2]" 1
57 1 11 GLU HB3 1 12 HIS HD2 3.155 . 4.510 2.168 1.793 2.948 0.007 17 0 "[ . 1 . 2]" 1
58 1 11 GLU HG2 1 12 HIS HD2 3.650 . 5.500 3.020 2.149 5.601 0.101 20 0 "[ . 1 . 2]" 1
59 1 11 GLU HG3 1 12 HIS HD2 3.650 . 5.500 3.361 1.920 5.450 . 0 0 "[ . 1 . 2]" 1
60 1 12 HIS HA 1 13 SER H 2.365 . 2.930 2.765 2.663 2.886 . 0 0 "[ . 1 . 2]" 1
61 1 12 HIS HA 1 14 ASN H 2.765 . 3.730 3.539 3.137 3.765 0.035 8 0 "[ . 1 . 2]" 1
62 1 12 HIS HA 1 15 LEU H 3.170 . 4.540 3.415 3.078 3.908 . 0 0 "[ . 1 . 2]" 1
63 1 12 HIS HB3 1 15 LEU H 2.890 . 3.980 3.467 3.140 3.865 . 0 0 "[ . 1 . 2]" 1
64 1 12 HIS HB3 1 15 LEU HB2 3.015 . 4.230 2.085 1.780 2.780 0.020 18 0 "[ . 1 . 2]" 1
65 1 12 HIS HB3 1 15 LEU HB3 3.015 . 4.230 3.567 3.069 4.252 0.022 10 0 "[ . 1 . 2]" 1
66 1 12 HIS HB3 1 15 LEU HG 3.325 . 4.850 3.366 2.856 4.291 . 0 0 "[ . 1 . 2]" 1
67 1 13 SER H 1 14 ASN H 2.470 . 3.140 2.711 2.585 2.835 . 0 0 "[ . 1 . 2]" 1
68 1 13 SER HA 1 16 CYS H 3.280 . 4.760 3.661 3.355 4.004 . 0 0 "[ . 1 . 2]" 1
69 1 13 SER QB 1 16 CYS H 3.500 . 5.200 5.132 4.877 5.314 0.114 1 0 "[ . 1 . 2]" 1
70 1 13 SER QB 1 16 CYS HB2 4.090 . 6.380 5.201 4.729 6.401 0.021 10 0 "[ . 1 . 2]" 1
71 1 13 SER HB2 1 14 ASN H 2.920 . 4.040 3.138 2.527 3.862 . 0 0 "[ . 1 . 2]" 1
72 1 13 SER HB3 1 14 ASN H 2.920 . 4.040 3.570 2.538 4.079 0.039 2 0 "[ . 1 . 2]" 1
73 1 14 ASN H 1 15 LEU H 2.410 . 3.020 2.602 2.391 2.706 . 0 0 "[ . 1 . 2]" 1
74 1 14 ASN HA 1 15 LEU H 2.625 . 3.450 3.495 3.431 3.530 0.080 9 0 "[ . 1 . 2]" 1
75 1 15 LEU H 1 16 CYS H 2.750 . 3.700 2.580 2.464 2.804 . 0 0 "[ . 1 . 2]" 1
76 1 15 LEU HA 1 16 CYS H 2.625 . 3.450 3.532 3.506 3.559 0.109 2 0 "[ . 1 . 2]" 1
77 1 15 LEU HB2 1 16 CYS H 2.920 . 4.040 2.507 2.361 2.707 . 0 0 "[ . 1 . 2]" 1
78 1 15 LEU HB3 1 16 CYS H 2.675 . 3.550 3.443 3.228 3.599 0.049 3 0 "[ . 1 . 2]" 1
79 1 16 CYS H 1 17 GLY H 2.485 . 3.170 2.808 2.292 3.230 0.060 6 0 "[ . 1 . 2]" 1
80 1 16 CYS HB2 1 17 GLY H 2.955 . 4.110 3.575 2.673 4.270 0.160 11 0 "[ . 1 . 2]" 1
81 1 16 CYS HB3 1 17 GLY H 3.260 . 4.720 4.137 3.543 4.495 . 0 0 "[ . 1 . 2]" 1
82 1 17 GLY HA2 1 18 ALA H 2.520 . 3.340 2.756 2.105 3.514 0.174 12 0 "[ . 1 . 2]" 1
83 1 17 GLY HA3 1 18 ALA H 2.520 . 3.340 2.824 2.134 3.425 0.085 17 0 "[ . 1 . 2]" 1
84 1 18 ALA H 1 19 GLY H 2.705 . 3.610 2.842 2.309 3.761 0.151 3 0 "[ . 1 . 2]" 1
85 1 18 ALA HA 1 19 GLY H 2.455 . 3.110 2.796 2.124 3.137 0.027 16 0 "[ . 1 . 2]" 1
86 1 20 GLY HA2 1 21 ALA H 2.470 . 3.140 2.580 2.100 3.236 0.096 8 0 "[ . 1 . 2]" 1
87 1 20 GLY HA3 1 21 ALA H 2.470 . 3.140 2.686 2.088 3.282 0.142 9 0 "[ . 1 . 2]" 1
88 1 21 ALA HA 1 22 ALA H 2.300 . 2.800 2.504 2.159 2.948 0.148 18 0 "[ . 1 . 2]" 1
89 1 22 ALA HA 1 23 GLY H 2.285 . 2.770 2.582 2.141 2.909 0.139 16 0 "[ . 1 . 2]" 1
stop_
save_
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