NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647581 |
6u7w   |
30670 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u7w
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 95
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 27.650
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0061
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0301
_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 LYS 0.165 0.069 6 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 0.771 0.090 1 0 "[ . 1 . 2]"
1 5 PHE 0.521 0.081 7 0 "[ . 1 . 2]"
1 6 SER 0.489 0.090 1 0 "[ . 1 . 2]"
1 7 ASN 0.034 0.027 16 0 "[ . 1 . 2]"
1 8 PRO 0.057 0.036 16 0 "[ . 1 . 2]"
1 9 PRO 0.060 0.036 16 0 "[ . 1 . 2]"
1 10 ILE 0.138 0.087 17 0 "[ . 1 . 2]"
1 11 ALA 0.036 0.036 10 0 "[ . 1 . 2]"
1 12 PHE 0.007 0.004 19 0 "[ . 1 . 2]"
1 13 PRO 0.007 0.004 19 0 "[ . 1 . 2]"
1 14 ASN 0.153 0.069 6 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 LYS H 1 2 LYS HB2 2.850 . 3.900 2.740 2.331 3.328 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS HB3 2.850 . 3.900 2.863 2.378 3.873 . 0 0 "[ . 1 . 2]" 1
3 1 3 ALA HA 1 4 LEU H 2.255 . 2.710 2.092 2.047 2.141 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS HA 1 3 ALA H 2.240 . 2.680 2.136 2.074 2.315 . 0 0 "[ . 1 . 2]" 1
5 1 5 PHE H 1 5 PHE HB3 2.850 . 3.900 3.277 2.547 3.727 . 0 0 "[ . 1 . 2]" 1
6 1 4 LEU HA 1 5 PHE H 2.245 . 2.690 2.120 2.063 2.265 . 0 0 "[ . 1 . 2]" 1
7 1 5 PHE HA 1 5 PHE QD 2.745 . 3.690 2.858 2.507 3.739 0.049 16 0 "[ . 1 . 2]" 1
8 1 6 SER HA 1 7 ASN H 2.485 . 3.170 2.709 2.136 2.917 . 0 0 "[ . 1 . 2]" 1
9 1 7 ASN H 1 7 ASN HB2 2.840 . 3.880 3.246 2.400 3.883 0.003 19 0 "[ . 1 . 2]" 1
10 1 7 ASN H 1 7 ASN HB3 2.840 . 3.880 2.979 2.457 3.717 . 0 0 "[ . 1 . 2]" 1
11 1 10 ILE H 1 10 ILE HG13 3.485 . 5.170 3.978 2.446 4.770 . 0 0 "[ . 1 . 2]" 1
12 1 10 ILE H 1 10 ILE HB 2.815 . 3.830 2.926 2.465 3.832 0.002 17 0 "[ . 1 . 2]" 1
13 1 10 ILE HA 1 11 ALA H 2.260 . 2.720 2.172 2.079 2.261 . 0 0 "[ . 1 . 2]" 1
14 1 12 PHE H 1 12 PHE HB3 2.975 . 4.150 3.706 3.647 3.767 . 0 0 "[ . 1 . 2]" 1
15 1 12 PHE H 1 12 PHE HB2 2.450 . 3.100 2.565 2.463 2.630 . 0 0 "[ . 1 . 2]" 1
16 1 11 ALA HA 1 12 PHE H 2.270 . 2.740 2.153 2.042 2.298 . 0 0 "[ . 1 . 2]" 1
17 1 12 PHE HA 1 13 PRO HD3 2.565 . 3.330 2.206 1.917 2.552 . 0 0 "[ . 1 . 2]" 1
18 1 12 PHE HA 1 13 PRO HD2 2.565 . 3.330 2.451 2.072 2.864 . 0 0 "[ . 1 . 2]" 1
19 1 12 PHE HB3 1 13 PRO HD3 2.920 . 4.040 3.747 3.361 4.044 0.004 19 0 "[ . 1 . 2]" 1
20 1 9 PRO HA 1 10 ILE H 2.325 . 2.850 2.159 2.109 2.247 . 0 0 "[ . 1 . 2]" 1
21 1 8 PRO HA 1 9 PRO HD3 2.510 . 3.220 2.231 1.851 2.479 . 0 0 "[ . 1 . 2]" 1
22 1 8 PRO HA 1 9 PRO HD2 2.510 . 3.220 2.522 2.179 3.073 . 0 0 "[ . 1 . 2]" 1
23 1 10 ILE H 1 10 ILE HG12 3.485 . 5.170 3.980 2.504 4.985 . 0 0 "[ . 1 . 2]" 1
24 1 3 ALA HA 1 12 PHE H 3.040 . 4.280 3.387 2.958 3.807 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU H 1 11 ALA HA 3.075 . 4.350 3.308 2.771 4.098 . 0 0 "[ . 1 . 2]" 1
26 1 12 PHE HB3 1 14 ASN H 2.750 . 3.700 2.895 2.597 3.115 . 0 0 "[ . 1 . 2]" 1
27 1 12 PHE HB2 1 14 ASN H 2.975 . 4.150 3.275 3.022 3.593 . 0 0 "[ . 1 . 2]" 1
28 1 2 LYS H 1 12 PHE HB2 2.940 . 4.080 2.849 2.511 3.254 . 0 0 "[ . 1 . 2]" 1
29 1 10 ILE MG 1 11 ALA H 2.975 . 4.150 3.536 2.635 4.186 0.036 10 0 "[ . 1 . 2]" 1
30 1 2 LYS HB2 1 14 ASN HD22 3.650 . 5.500 2.838 1.937 4.049 . 0 0 "[ . 1 . 2]" 1
31 1 2 LYS HB3 1 14 ASN HD22 3.650 . 5.500 3.524 2.822 4.275 . 0 0 "[ . 1 . 2]" 1
32 1 2 LYS HB2 1 12 PHE QD 3.440 . 5.080 3.627 1.977 4.437 . 0 0 "[ . 1 . 2]" 1
33 1 2 LYS HB3 1 12 PHE QD 3.440 . 5.080 2.495 2.092 3.507 . 0 0 "[ . 1 . 2]" 1
34 1 10 ILE HA 1 10 ILE MG 2.790 . 3.780 2.862 2.343 3.244 . 0 0 "[ . 1 . 2]" 1
35 1 10 ILE HA 1 10 ILE MD 2.890 . 3.980 3.407 2.057 3.885 . 0 0 "[ . 1 . 2]" 1
36 1 5 PHE H 1 5 PHE HB2 2.850 . 3.900 2.681 2.458 3.705 . 0 0 "[ . 1 . 2]" 1
37 1 2 LYS HB2 1 3 ALA H 3.255 . 4.710 4.288 3.985 4.502 . 0 0 "[ . 1 . 2]" 1
38 1 2 LYS HB3 1 3 ALA H 3.255 . 4.710 3.980 2.841 4.378 . 0 0 "[ . 1 . 2]" 1
39 1 10 ILE HB 1 11 ALA H 3.115 . 4.430 4.128 3.200 4.310 . 0 0 "[ . 1 . 2]" 1
40 1 2 LYS H 1 2 LYS HD2 3.650 . 5.500 4.942 4.063 5.512 0.012 5 0 "[ . 1 . 2]" 1
41 1 2 LYS H 1 2 LYS HD3 3.650 . 5.500 4.837 4.028 5.336 . 0 0 "[ . 1 . 2]" 1
42 1 6 SER H 1 6 SER HA 2.335 . 2.870 2.869 2.779 2.905 0.035 8 0 "[ . 1 . 2]" 1
43 1 10 ILE H 1 10 ILE MG 3.405 . 5.010 2.823 1.919 3.839 . 0 0 "[ . 1 . 2]" 1
44 1 12 PHE HA 1 12 PHE QD 3.095 . 4.390 2.919 2.390 3.119 . 0 0 "[ . 1 . 2]" 1
45 1 2 LYS H 1 3 ALA H 3.270 . 4.740 4.310 3.748 4.533 . 0 0 "[ . 1 . 2]" 1
46 1 2 LYS H 1 12 PHE H 3.105 . 4.410 3.428 2.868 3.920 . 0 0 "[ . 1 . 2]" 1
47 1 12 PHE H 1 14 ASN H 3.615 . 5.430 4.651 4.313 4.977 . 0 0 "[ . 1 . 2]" 1
48 1 11 ALA H 1 12 PHE H 3.400 . 5.000 4.342 4.303 4.406 . 0 0 "[ . 1 . 2]" 1
49 1 4 LEU H 1 10 ILE H 2.840 . 3.880 3.502 3.069 3.893 0.013 16 0 "[ . 1 . 2]" 1
50 1 12 PHE H 1 12 PHE QD 2.860 . 3.920 2.757 2.364 3.282 . 0 0 "[ . 1 . 2]" 1
51 1 6 SER H 1 7 ASN H 3.190 . 4.580 4.261 4.126 4.563 . 0 0 "[ . 1 . 2]" 1
52 1 9 PRO HB3 1 10 ILE H 3.235 . 4.670 4.086 3.262 4.378 . 0 0 "[ . 1 . 2]" 1
53 1 2 LYS HB2 1 14 ASN HD21 3.650 . 5.500 4.178 3.245 5.274 . 0 0 "[ . 1 . 2]" 1
54 1 2 LYS HB3 1 14 ASN HD21 3.650 . 5.500 4.981 3.947 5.569 0.069 6 0 "[ . 1 . 2]" 1
55 1 9 PRO HB2 1 10 ILE H 3.235 . 4.670 3.839 3.454 4.219 . 0 0 "[ . 1 . 2]" 1
56 1 2 LYS HB2 1 12 PHE H 3.650 . 5.500 4.695 3.428 5.335 . 0 0 "[ . 1 . 2]" 1
57 1 2 LYS HB3 1 12 PHE H 3.650 . 5.500 3.777 3.128 5.041 . 0 0 "[ . 1 . 2]" 1
58 1 4 LEU H 1 10 ILE MG 3.470 . 5.140 4.030 2.986 5.227 0.087 17 0 "[ . 1 . 2]" 1
59 1 3 ALA HA 1 11 ALA HA 2.925 . 4.050 2.248 2.092 2.695 . 0 0 "[ . 1 . 2]" 1
60 1 7 ASN HA 1 9 PRO HD3 3.040 . 4.280 2.546 1.974 2.919 . 0 0 "[ . 1 . 2]" 1
61 1 7 ASN HA 1 9 PRO HD2 3.040 . 4.280 3.769 3.225 4.281 0.001 1 0 "[ . 1 . 2]" 1
62 1 12 PHE HB3 1 13 PRO HD2 2.920 . 4.040 2.629 2.410 3.011 . 0 0 "[ . 1 . 2]" 1
63 1 2 LYS HB2 1 12 PHE HB2 3.445 . 5.090 3.258 1.949 3.960 . 0 0 "[ . 1 . 2]" 1
64 1 2 LYS HB3 1 12 PHE HB2 3.445 . 5.090 2.550 1.968 4.293 . 0 0 "[ . 1 . 2]" 1
65 1 4 LEU HA 1 4 LEU MD1 3.200 . 4.600 2.891 2.062 4.150 . 0 0 "[ . 1 . 2]" 1
66 1 4 LEU HA 1 4 LEU MD2 3.200 . 4.600 3.339 2.065 4.108 . 0 0 "[ . 1 . 2]" 1
67 1 10 ILE HB 1 10 ILE MD 2.740 . 3.680 2.603 2.391 3.276 . 0 0 "[ . 1 . 2]" 1
68 1 2 LYS H 1 2 LYS QB 2.560 . 3.320 2.409 2.219 2.758 . 0 0 "[ . 1 . 2]" 1
69 1 2 LYS H 1 2 LYS QG 3.230 . 4.660 3.787 2.612 4.242 . 0 0 "[ . 1 . 2]" 1
70 1 2 LYS H 1 14 ASN QB 3.570 . 5.340 4.387 3.932 5.354 0.014 5 0 "[ . 1 . 2]" 1
71 1 2 LYS QB 1 3 ALA H 2.955 . 4.110 3.630 2.784 3.927 . 0 0 "[ . 1 . 2]" 1
72 1 2 LYS QB 1 12 PHE HB2 3.125 . 4.450 2.157 1.941 2.793 . 0 0 "[ . 1 . 2]" 1
73 1 2 LYS QB 1 12 PHE QD 3.130 . 4.460 2.355 1.906 2.904 . 0 0 "[ . 1 . 2]" 1
74 1 2 LYS QB 1 14 ASN QD 3.005 . 4.210 2.626 1.915 3.305 . 0 0 "[ . 1 . 2]" 1
75 1 4 LEU H 1 4 LEU QB 2.530 . 3.260 2.510 2.254 3.132 . 0 0 "[ . 1 . 2]" 1
76 1 4 LEU HA 1 4 LEU QD 2.730 . 3.660 2.342 2.027 3.451 . 0 0 "[ . 1 . 2]" 1
77 1 4 LEU QB 1 5 PHE H 2.780 . 3.760 3.471 2.778 3.841 0.081 7 0 "[ . 1 . 2]" 1
78 1 4 LEU QB 1 6 SER QB 3.130 . 4.460 3.547 2.541 4.355 . 0 0 "[ . 1 . 2]" 1
79 1 4 LEU HG 1 6 SER QB 3.570 . 5.340 3.882 2.183 5.430 0.090 1 0 "[ . 1 . 2]" 1
80 1 5 PHE H 1 5 PHE QB 2.480 . 3.160 2.476 2.303 2.891 . 0 0 "[ . 1 . 2]" 1
81 1 6 SER QB 1 7 ASN H 2.420 . 3.040 2.269 1.881 3.067 0.027 16 0 "[ . 1 . 2]" 1
82 1 7 ASN H 1 7 ASN QB 2.555 . 3.310 2.668 2.231 3.238 . 0 0 "[ . 1 . 2]" 1
83 1 7 ASN HA 1 9 PRO QD 2.775 . 3.750 2.502 1.966 2.849 . 0 0 "[ . 1 . 2]" 1
84 1 8 PRO HA 1 9 PRO QD 2.270 . 2.740 2.035 1.828 2.147 . 0 0 "[ . 1 . 2]" 1
85 1 8 PRO QB 1 9 PRO QD 2.405 . 3.010 2.641 2.340 3.046 0.036 16 0 "[ . 1 . 2]" 1
86 1 9 PRO QB 1 10 ILE H 2.935 . 4.070 3.509 3.023 3.783 . 0 0 "[ . 1 . 2]" 1
87 1 10 ILE H 1 10 ILE QG 3.115 . 4.430 3.402 2.412 4.170 . 0 0 "[ . 1 . 2]" 1
88 1 12 PHE HA 1 13 PRO QD 2.310 . 2.820 1.986 1.884 2.089 . 0 0 "[ . 1 . 2]" 1
89 1 12 PHE HB2 1 14 ASN QD 3.330 . 4.860 3.629 2.478 4.400 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE HB3 1 13 PRO QD 2.510 . 3.220 2.570 2.391 2.879 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE QD 1 13 PRO QD 3.175 . 4.550 3.183 2.997 3.346 . 0 0 "[ . 1 . 2]" 1
92 1 13 PRO QB 1 14 ASN H 2.850 . 3.900 3.357 2.832 3.786 . 0 0 "[ . 1 . 2]" 1
93 1 13 PRO QD 1 14 ASN H 2.965 . 4.130 3.070 2.895 3.293 . 0 0 "[ . 1 . 2]" 1
94 1 14 ASN H 1 14 ASN QB 2.570 . 3.340 2.666 2.508 2.833 . 0 0 "[ . 1 . 2]" 1
95 1 14 ASN QB 1 14 ASN QD 2.490 . 3.180 2.142 2.088 2.230 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 226.013
_Distance_constraint_stats_list.Viol_max 1.550
_Distance_constraint_stats_list.Viol_rms 0.3864
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1883
_Distance_constraint_stats_list.Viol_average_violations_only 0.5948
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 11.301 1.550 10 8 "[ *. +*-* .* * *]"
1 10 ILE 11.301 1.550 10 8 "[ *. +*-* .* * *]"
1 12 PHE 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 4 LEU O 1 10 ILE N 0.000 . 3.000 3.563 2.955 4.550 1.550 10 8 "[ *. +*-* .* * *]" 2
2 1 2 LYS O 1 12 PHE H 0.000 . 2.000 1.797 1.696 1.930 . 0 0 "[ . 1 . 2]" 2
3 1 2 LYS O 1 12 PHE N 0.000 . 3.000 2.737 2.674 2.858 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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