NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448252 |
2ns3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ns3
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 393
_Distance_constraint_stats_list.Viol_total 693.536
_Distance_constraint_stats_list.Viol_max 0.297
_Distance_constraint_stats_list.Viol_rms 0.0474
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0183
_Distance_constraint_stats_list.Viol_average_violations_only 0.0882
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 5.548 0.195 6 0 "[ . 1 . 2]"
1 3 CYS 6.533 0.247 8 0 "[ . 1 . 2]"
1 4 SER 9.052 0.247 8 0 "[ . 1 . 2]"
1 5 THR 1.372 0.127 14 0 "[ . 1 . 2]"
1 6 PRO 0.448 0.049 6 0 "[ . 1 . 2]"
1 7 PRO 1.910 0.160 8 0 "[ . 1 . 2]"
1 8 CYS 13.535 0.297 17 0 "[ . 1 . 2]"
1 9 ALA 6.913 0.243 12 0 "[ . 1 . 2]"
1 10 VAL 6.203 0.173 13 0 "[ . 1 . 2]"
1 11 LEU 1.760 0.102 17 0 "[ . 1 . 2]"
1 12 TYR 6.519 0.173 13 0 "[ . 1 . 2]"
1 13 CYS 3.648 0.170 3 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 QA 1 3 CYS H 3.545 . 5.290 4.578 4.351 4.758 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB2 0.000 . 3.500 3.426 3.027 3.652 0.152 2 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB3 0.000 . 3.500 3.132 2.802 3.493 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 3 CYS H 2.425 . 3.050 2.901 2.705 3.075 0.025 11 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 4 SER H 2.875 . 3.950 4.032 3.880 4.145 0.195 6 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 4 SER QB 3.685 . 5.570 4.847 4.148 5.329 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 10 VAL QG 4.710 . 7.620 5.426 4.624 6.357 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 13 CYS H 3.200 . 4.600 4.636 4.597 4.736 0.136 2 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 3 CYS H 2.650 . 3.500 3.524 3.512 3.534 0.034 15 0 "[ . 1 . 2]" 1
10 1 2 CYS HA 1 4 SER H 3.060 . 4.320 3.982 3.878 4.340 0.020 15 0 "[ . 1 . 2]" 1
11 1 2 CYS HB2 1 3 CYS H 2.595 . 3.390 2.333 1.780 2.968 0.020 11 0 "[ . 1 . 2]" 1
12 1 2 CYS HB2 1 10 VAL QG 4.710 . 7.620 5.079 4.322 5.774 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS HB3 1 3 CYS H 2.595 . 3.390 3.460 3.380 3.527 0.137 16 0 "[ . 1 . 2]" 1
14 1 2 CYS HB3 1 10 VAL QG 4.710 . 7.620 5.768 5.057 6.833 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 4 SER H 2.935 . 4.070 3.324 3.056 3.383 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 8 CYS HB3 3.650 . 5.500 5.379 5.158 5.545 0.045 8 0 "[ . 1 . 2]" 1
17 1 3 CYS HA 1 4 SER H 2.100 . 2.400 2.608 2.560 2.647 0.247 8 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 5 THR H 2.780 . 3.760 2.995 2.835 3.137 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS QB 1 4 SER H 2.925 . 4.050 3.865 3.857 3.879 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS QB 1 5 THR H 3.250 . 4.700 4.269 3.876 4.372 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS QB 1 8 CYS H 4.090 . 6.380 4.395 3.956 4.852 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS QB 1 8 CYS HB2 4.055 . 6.310 2.884 2.515 3.258 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS QB 1 9 ALA H 4.090 . 6.380 4.316 4.170 4.430 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS QB 1 10 VAL H 4.090 . 6.380 3.241 3.041 3.465 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS QB 1 10 VAL QG 5.150 . 8.500 3.159 2.865 3.735 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS QB 1 12 TYR HA 3.855 . 5.910 5.885 5.670 5.957 0.047 5 0 "[ . 1 . 2]" 1
27 1 4 SER H 1 4 SER HB2 0.000 . 3.500 2.520 2.354 3.547 0.047 15 0 "[ . 1 . 2]" 1
28 1 4 SER H 1 4 SER HB3 0.000 . 3.500 3.551 2.881 3.600 0.100 12 0 "[ . 1 . 2]" 1
29 1 4 SER H 1 5 THR H 2.195 . 2.590 2.339 2.277 2.455 . 0 0 "[ . 1 . 2]" 1
30 1 4 SER H 1 5 THR HB 3.170 . 4.540 4.588 4.550 4.642 0.102 17 0 "[ . 1 . 2]" 1
31 1 4 SER H 1 5 THR MG 4.165 . 6.530 5.540 3.541 5.734 . 0 0 "[ . 1 . 2]" 1
32 1 4 SER HA 1 5 THR H 2.705 . 3.610 3.376 3.217 3.450 . 0 0 "[ . 1 . 2]" 1
33 1 4 SER HA 1 13 CYS H 2.920 . 4.040 3.883 3.587 4.078 0.038 12 0 "[ . 1 . 2]" 1
34 1 4 SER QB 1 5 THR H 2.795 . 3.790 3.065 2.770 3.509 . 0 0 "[ . 1 . 2]" 1
35 1 4 SER HB2 1 5 THR H 2.935 . 4.070 3.175 2.822 3.784 . 0 0 "[ . 1 . 2]" 1
36 1 4 SER HB3 1 5 THR H 2.935 . 4.070 4.070 3.968 4.197 0.127 14 0 "[ . 1 . 2]" 1
37 1 5 THR H 1 5 THR HB 2.440 . 3.080 2.579 2.483 2.905 . 0 0 "[ . 1 . 2]" 1
38 1 5 THR H 1 6 PRO HD2 3.650 . 5.500 5.011 4.809 5.325 . 0 0 "[ . 1 . 2]" 1
39 1 5 THR H 1 6 PRO QD 3.475 . 5.150 4.251 4.123 4.293 . 0 0 "[ . 1 . 2]" 1
40 1 5 THR H 1 6 PRO HD3 3.650 . 5.500 4.635 4.326 4.812 . 0 0 "[ . 1 . 2]" 1
41 1 5 THR HA 1 6 PRO HD2 2.350 . 2.900 2.332 2.063 2.786 . 0 0 "[ . 1 . 2]" 1
42 1 5 THR HA 1 6 PRO HD3 2.350 . 2.900 2.122 1.783 2.366 0.017 8 0 "[ . 1 . 2]" 1
43 1 5 THR HB 1 6 PRO HD2 3.650 . 5.500 4.282 4.123 4.579 . 0 0 "[ . 1 . 2]" 1
44 1 5 THR HB 1 6 PRO QD 3.475 . 5.150 3.975 3.642 4.078 . 0 0 "[ . 1 . 2]" 1
45 1 5 THR HB 1 6 PRO HD3 3.650 . 5.500 4.801 4.002 5.032 . 0 0 "[ . 1 . 2]" 1
46 1 5 THR MG 1 6 PRO HD2 3.900 . 6.000 2.178 1.795 4.184 0.005 11 0 "[ . 1 . 2]" 1
47 1 5 THR MG 1 6 PRO QD 3.800 . 5.800 2.131 1.788 3.796 0.012 11 0 "[ . 1 . 2]" 1
48 1 5 THR MG 1 6 PRO HD3 3.900 . 6.000 3.302 2.886 4.350 . 0 0 "[ . 1 . 2]" 1
49 1 6 PRO HA 1 7 PRO HA 2.410 . 3.020 2.118 2.044 2.181 . 0 0 "[ . 1 . 2]" 1
50 1 6 PRO HA 1 8 CYS H 2.365 . 2.930 1.895 1.751 2.366 0.049 6 0 "[ . 1 . 2]" 1
51 1 6 PRO QB 1 7 PRO HA 2.830 . 3.860 2.178 2.028 2.263 . 0 0 "[ . 1 . 2]" 1
52 1 6 PRO QD 1 8 CYS H 4.090 . 6.380 4.931 4.769 5.394 . 0 0 "[ . 1 . 2]" 1
53 1 7 PRO HA 1 8 CYS H 2.100 . 2.400 2.440 2.175 2.560 0.160 8 0 "[ . 1 . 2]" 1
54 1 7 PRO QB 1 8 CYS H 2.880 . 3.960 3.863 3.501 3.976 0.016 8 0 "[ . 1 . 2]" 1
55 1 7 PRO QG 1 8 CYS H 3.390 . 4.980 4.767 4.678 4.902 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS H 1 8 CYS HB2 2.270 . 2.740 2.722 2.602 3.037 0.297 17 0 "[ . 1 . 2]" 1
57 1 8 CYS H 1 8 CYS HB3 3.400 . 5.000 2.737 2.637 2.915 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS HA 1 9 ALA H 2.115 . 2.430 2.289 2.232 2.329 . 0 0 "[ . 1 . 2]" 1
59 1 8 CYS HA 1 10 VAL H 2.920 . 4.040 4.194 4.162 4.212 0.172 10 0 "[ . 1 . 2]" 1
60 1 8 CYS HB2 1 9 ALA H 2.735 . 3.670 3.822 3.790 3.872 0.202 14 0 "[ . 1 . 2]" 1
61 1 8 CYS HB2 1 10 VAL H 3.400 . 5.000 4.487 4.357 4.609 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS HB3 1 9 ALA H 2.485 . 3.170 3.361 3.305 3.413 0.243 12 0 "[ . 1 . 2]" 1
63 1 8 CYS HB3 1 10 VAL H 3.400 . 5.000 3.310 3.103 3.466 . 0 0 "[ . 1 . 2]" 1
64 1 9 ALA H 1 10 VAL H 2.315 . 2.830 2.372 2.321 2.429 . 0 0 "[ . 1 . 2]" 1
65 1 9 ALA H 1 10 VAL QG 4.710 . 7.620 3.586 3.393 3.893 . 0 0 "[ . 1 . 2]" 1
66 1 9 ALA HA 1 10 VAL H 2.650 . 3.500 3.501 3.488 3.507 0.007 8 0 "[ . 1 . 2]" 1
67 1 9 ALA MB 1 11 LEU H 4.150 . 6.500 4.552 4.356 5.099 . 0 0 "[ . 1 . 2]" 1
68 1 10 VAL H 1 10 VAL HB 2.395 . 2.990 2.869 2.839 2.904 . 0 0 "[ . 1 . 2]" 1
69 1 10 VAL H 1 11 LEU H 2.675 . 3.550 3.438 3.289 3.589 0.039 1 0 "[ . 1 . 2]" 1
70 1 10 VAL HA 1 11 LEU H 2.650 . 3.500 2.558 2.328 2.657 . 0 0 "[ . 1 . 2]" 1
71 1 10 VAL HB 1 11 LEU H 3.400 . 5.000 4.301 4.249 4.372 . 0 0 "[ . 1 . 2]" 1
72 1 10 VAL HB 1 12 TYR H 3.125 . 4.450 4.600 4.560 4.623 0.173 13 0 "[ . 1 . 2]" 1
73 1 10 VAL QG 1 11 LEU H 4.045 . 6.290 3.659 3.422 3.729 . 0 0 "[ . 1 . 2]" 1
74 1 10 VAL QG 1 12 TYR H 4.430 . 7.060 3.146 2.611 3.390 . 0 0 "[ . 1 . 2]" 1
75 1 10 VAL QG 1 12 TYR QD 5.780 . 9.760 4.463 2.190 5.208 . 0 0 "[ . 1 . 2]" 1
76 1 10 VAL QG 1 12 TYR QE 5.775 . 9.750 5.750 2.276 6.643 . 0 0 "[ . 1 . 2]" 1
77 1 10 VAL QG 1 13 CYS QB 5.055 . 8.310 2.460 1.948 2.925 . 0 0 "[ . 1 . 2]" 1
78 1 11 LEU H 1 11 LEU HA 0.000 . 2.700 2.778 2.768 2.802 0.102 17 0 "[ . 1 . 2]" 1
79 1 11 LEU H 1 11 LEU QB 2.715 . 3.630 2.408 2.210 2.645 . 0 0 "[ . 1 . 2]" 1
80 1 11 LEU H 1 11 LEU QD 4.715 . 7.630 2.748 1.798 3.623 0.002 4 0 "[ . 1 . 2]" 1
81 1 11 LEU H 1 12 TYR H 0.000 . 2.700 2.672 2.553 2.720 0.020 19 0 "[ . 1 . 2]" 1
82 1 11 LEU HA 1 12 TYR H 2.650 . 3.500 3.447 3.407 3.480 . 0 0 "[ . 1 . 2]" 1
83 1 11 LEU HA 1 13 CYS H 3.170 . 4.540 3.795 3.684 3.910 . 0 0 "[ . 1 . 2]" 1
84 1 11 LEU QB 1 12 TYR H 3.145 . 4.490 3.229 2.791 3.642 . 0 0 "[ . 1 . 2]" 1
85 1 11 LEU QD 1 12 TYR H 4.715 . 7.630 3.325 2.372 4.229 . 0 0 "[ . 1 . 2]" 1
86 1 11 LEU HG 1 12 TYR H 3.260 . 4.720 3.521 2.505 4.510 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU HG 1 12 TYR QD 4.720 . 7.640 5.154 1.787 7.663 0.023 8 0 "[ . 1 . 2]" 1
88 1 12 TYR H 1 12 TYR HB2 2.650 . 3.500 2.824 2.352 3.548 0.048 16 0 "[ . 1 . 2]" 1
89 1 12 TYR H 1 12 TYR HB3 2.650 . 3.500 2.819 2.591 3.591 0.091 15 0 "[ . 1 . 2]" 1
90 1 12 TYR H 1 13 CYS H 2.625 . 3.450 3.244 3.038 3.492 0.042 15 0 "[ . 1 . 2]" 1
91 1 12 TYR HA 1 13 CYS H 2.115 . 2.430 2.566 2.516 2.600 0.170 3 0 "[ . 1 . 2]" 1
92 1 12 TYR QD 1 13 CYS H 4.535 . 7.270 4.363 4.059 4.898 . 0 0 "[ . 1 . 2]" 1
93 1 13 CYS H 1 13 CYS HB2 2.455 . 3.110 2.670 2.521 3.128 0.018 15 0 "[ . 1 . 2]" 1
94 1 13 CYS H 1 13 CYS QB 2.305 . 2.810 2.338 2.254 2.649 . 0 0 "[ . 1 . 2]" 1
95 1 13 CYS H 1 13 CYS HB3 2.455 . 3.110 2.590 2.470 2.861 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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