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 |
|
|
392835 |
1q71   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1q71
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 99
_Distance_constraint_stats_list.Viol_count 261
_Distance_constraint_stats_list.Viol_total 458.207
_Distance_constraint_stats_list.Viol_max 0.761
_Distance_constraint_stats_list.Viol_rms 0.0604
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.0878
_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 GLY 0.219 0.055 3 0 "[ . 1 . 2]"
1 3 ALA 0.370 0.044 5 0 "[ . 1 . 2]"
1 4 GLY 0.403 0.041 18 0 "[ . 1 . 2]"
1 5 HIS 0.151 0.041 18 0 "[ . 1 . 2]"
1 6 VAL 1.449 0.158 4 0 "[ . 1 . 2]"
1 7 PRO 0.150 0.035 20 0 "[ . 1 . 2]"
1 8 GLU 0.167 0.055 5 0 "[ . 1 . 2]"
1 9 TYR 0.905 0.063 20 0 "[ . 1 . 2]"
1 10 PHE 1.034 0.063 20 0 "[ . 1 . 2]"
1 11 VAL 0.270 0.087 8 0 "[ . 1 . 2]"
1 12 GLY 3.729 0.199 8 0 "[ . 1 . 2]"
1 13 ILE 4.664 0.199 8 0 "[ . 1 . 2]"
1 14 GLY 1.297 0.198 20 0 "[ . 1 . 2]"
1 15 THR 0.108 0.093 20 0 "[ . 1 . 2]"
1 16 PRO 0.398 0.082 15 0 "[ . 1 . 2]"
1 17 ILE 2.111 0.148 8 0 "[ . 1 . 2]"
1 18 SER 2.895 0.148 8 0 "[ . 1 . 2]"
1 19 PHE 3.576 0.166 3 0 "[ . 1 . 2]"
1 20 TYR 12.685 0.761 13 12 "[****.***** +-* 2]"
1 21 GLY 9.238 0.761 13 12 "[****.***** +-* 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 GLY H 1 3 ALA H 3.185 . 4.770 4.020 3.644 4.212 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 18 SER HB2 3.420 . 5.040 2.406 1.781 3.503 0.019 15 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 18 SER HB3 3.555 . 5.310 3.698 2.927 4.985 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY H 1 19 PHE H 2.440 . 3.080 2.764 2.488 3.135 0.055 3 0 "[ . 1 . 2]" 1
5 1 2 GLY HA2 1 3 ALA H 2.520 . 3.240 3.115 3.019 3.271 0.031 5 0 "[ . 1 . 2]" 1
6 1 2 GLY HA3 1 3 ALA H 2.520 . 3.240 2.169 2.127 2.217 . 0 0 "[ . 1 . 2]" 1
7 1 3 ALA HA 1 4 GLY H 2.240 . 2.680 2.337 2.199 2.707 0.027 9 0 "[ . 1 . 2]" 1
8 1 3 ALA HA 1 19 PHE HB2 3.110 . 4.420 2.590 1.889 2.767 . 0 0 "[ . 1 . 2]" 1
9 1 3 ALA HA 1 19 PHE QB 3.030 . 4.260 2.570 1.883 2.740 . 0 0 "[ . 1 . 2]" 1
10 1 3 ALA HA 1 19 PHE HB3 3.110 . 4.420 4.294 3.607 4.464 0.044 5 0 "[ . 1 . 2]" 1
11 1 3 ALA HA 1 19 PHE QD 4.445 . 7.090 2.223 1.762 3.031 0.038 3 0 "[ . 1 . 2]" 1
12 1 4 GLY H 1 19 PHE HB2 3.045 . 4.290 1.871 1.786 2.154 0.014 8 0 "[ . 1 . 2]" 1
13 1 4 GLY H 1 19 PHE QB 2.970 . 4.140 1.860 1.775 2.135 0.025 1 0 "[ . 1 . 2]" 1
14 1 4 GLY H 1 19 PHE HB3 3.045 . 4.290 3.243 2.757 3.483 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLY HA2 1 5 HIS H 2.505 . 3.210 3.194 3.121 3.251 0.041 18 0 "[ . 1 . 2]" 1
16 1 4 GLY HA2 1 19 PHE HB2 3.955 . 6.110 3.929 3.777 4.254 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY HA2 1 19 PHE HB3 3.955 . 6.110 4.722 4.454 4.968 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY HA3 1 5 HIS H 2.505 . 3.210 2.149 2.127 2.176 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLY HA3 1 19 PHE HB2 3.955 . 6.110 3.126 2.864 3.614 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLY HA3 1 19 PHE HB3 3.955 . 6.110 3.566 3.349 3.946 . 0 0 "[ . 1 . 2]" 1
21 1 5 HIS H 1 6 VAL H 2.270 . 2.740 2.087 1.925 2.302 . 0 0 "[ . 1 . 2]" 1
22 1 5 HIS HA 1 19 PHE QD 4.710 . 7.620 4.036 3.402 4.437 . 0 0 "[ . 1 . 2]" 1
23 1 5 HIS HB2 1 6 VAL H 3.650 . 5.500 2.590 2.245 2.853 . 0 0 "[ . 1 . 2]" 1
24 1 5 HIS HB3 1 6 VAL H 3.400 . 5.000 3.656 3.278 3.966 . 0 0 "[ . 1 . 2]" 1
25 1 6 VAL H 1 19 PHE QB 3.655 . 5.510 3.196 2.972 3.426 . 0 0 "[ . 1 . 2]" 1
26 1 6 VAL H 1 19 PHE QD 4.710 . 7.620 4.181 3.569 4.638 . 0 0 "[ . 1 . 2]" 1
27 1 6 VAL H 1 20 TYR H 2.470 . 3.140 3.106 2.809 3.298 0.158 4 0 "[ . 1 . 2]" 1
28 1 6 VAL HA 1 7 PRO HD2 2.145 . 2.490 2.187 1.916 2.525 0.035 20 0 "[ . 1 . 2]" 1
29 1 6 VAL HA 1 7 PRO HD3 2.240 . 2.680 2.197 1.792 2.488 0.008 6 0 "[ . 1 . 2]" 1
30 1 6 VAL HB 1 20 TYR H 3.570 . 5.340 3.756 2.902 5.102 . 0 0 "[ . 1 . 2]" 1
31 1 6 VAL HB 1 20 TYR QE 4.715 . 6.000 3.597 1.754 6.004 0.046 14 0 "[ . 1 . 2]" 1
32 1 6 VAL QG 1 20 TYR QE 5.405 . 7.010 2.795 1.798 5.119 0.002 16 0 "[ . 1 . 2]" 1
33 1 7 PRO HA 1 8 GLU H 2.130 . 2.460 2.143 2.131 2.166 . 0 0 "[ . 1 . 2]" 1
34 1 7 PRO HA 1 19 PHE HA 2.410 . 3.020 2.296 2.038 2.526 . 0 0 "[ . 1 . 2]" 1
35 1 7 PRO HA 1 19 PHE QD 3.875 . 5.950 2.402 2.159 2.851 . 0 0 "[ . 1 . 2]" 1
36 1 7 PRO HB2 1 19 PHE QD 4.600 . 7.400 4.510 4.332 4.916 . 0 0 "[ . 1 . 2]" 1
37 1 7 PRO HD2 1 19 PHE QD 4.710 . 7.620 4.061 3.847 4.301 . 0 0 "[ . 1 . 2]" 1
38 1 7 PRO HG2 1 19 PHE QD 4.600 . 7.400 4.618 4.191 5.270 . 0 0 "[ . 1 . 2]" 1
39 1 8 GLU H 1 9 TYR H 2.455 . 3.110 2.705 2.601 2.795 . 0 0 "[ . 1 . 2]" 1
40 1 8 GLU H 1 19 PHE HA 2.255 . 2.710 2.350 2.203 2.435 . 0 0 "[ . 1 . 2]" 1
41 1 8 GLU H 1 20 TYR H 3.200 . 4.600 4.559 4.438 4.655 0.055 5 0 "[ . 1 . 2]" 1
42 1 8 GLU HA 1 20 TYR QD 4.690 . 7.580 3.988 2.948 5.743 . 0 0 "[ . 1 . 2]" 1
43 1 8 GLU HA 1 20 TYR QE 4.715 . 7.630 2.915 2.203 7.328 . 0 0 "[ . 1 . 2]" 1
44 1 8 GLU HB2 1 9 TYR H 2.985 . 4.170 2.011 1.856 2.276 . 0 0 "[ . 1 . 2]" 1
45 1 8 GLU HB2 1 20 TYR QD 4.720 . 7.640 5.074 4.083 5.553 . 0 0 "[ . 1 . 2]" 1
46 1 8 GLU HB3 1 9 TYR H 3.170 . 4.540 2.799 2.470 2.976 . 0 0 "[ . 1 . 2]" 1
47 1 8 GLU HB3 1 20 TYR QD 4.720 . 7.640 4.780 3.801 5.722 . 0 0 "[ . 1 . 2]" 1
48 1 8 GLU QG 1 9 TYR H 4.025 . 6.250 3.898 3.767 4.050 . 0 0 "[ . 1 . 2]" 1
49 1 8 GLU QG 1 19 PHE HA 3.470 . 5.140 2.314 2.044 3.082 . 0 0 "[ . 1 . 2]" 1
50 1 8 GLU QG 1 20 TYR QD 4.495 . 7.190 2.654 1.771 3.338 0.029 20 0 "[ . 1 . 2]" 1
51 1 8 GLU HG2 1 19 PHE HA 3.605 . 5.410 3.873 3.563 4.712 . 0 0 "[ . 1 . 2]" 1
52 1 8 GLU HG2 1 20 TYR QD 4.720 . 7.640 2.862 1.803 3.904 . 0 0 "[ . 1 . 2]" 1
53 1 8 GLU HG3 1 19 PHE HA 3.605 . 5.410 2.332 2.056 3.124 . 0 0 "[ . 1 . 2]" 1
54 1 8 GLU HG3 1 20 TYR QD 4.720 . 7.640 3.371 2.102 3.688 . 0 0 "[ . 1 . 2]" 1
55 1 9 TYR HA 1 10 PHE H 2.225 . 2.850 2.195 2.147 2.227 . 0 0 "[ . 1 . 2]" 1
56 1 9 TYR HB2 1 10 PHE H 2.860 . 3.920 3.965 3.941 3.983 0.063 20 0 "[ . 1 . 2]" 1
57 1 9 TYR HB3 1 10 PHE H 3.650 . 5.500 2.903 2.847 3.056 . 0 0 "[ . 1 . 2]" 1
58 1 10 PHE HA 1 11 VAL H 2.195 . 2.790 2.232 2.179 2.347 . 0 0 "[ . 1 . 2]" 1
59 1 10 PHE HA 1 16 PRO HA 2.800 . 3.800 1.900 1.760 2.219 0.040 13 0 "[ . 1 . 2]" 1
60 1 10 PHE HA 1 17 ILE H 3.400 . 5.000 2.939 2.377 3.475 . 0 0 "[ . 1 . 2]" 1
61 1 10 PHE HB2 1 11 VAL H 2.750 . 3.900 3.811 3.765 3.861 . 0 0 "[ . 1 . 2]" 1
62 1 10 PHE HB3 1 11 VAL H 3.340 . 4.880 2.853 2.594 3.167 . 0 0 "[ . 1 . 2]" 1
63 1 11 VAL HA 1 12 GLY H 2.365 . 2.930 2.463 2.168 2.754 . 0 0 "[ . 1 . 2]" 1
64 1 11 VAL HB 1 12 GLY H 2.830 . 3.860 3.049 1.789 3.947 0.087 8 0 "[ . 1 . 2]" 1
65 1 11 VAL QG 1 12 GLY H 4.945 . 8.090 2.319 1.810 2.938 . 0 0 "[ . 1 . 2]" 1
66 1 12 GLY H 1 13 ILE H 2.520 . 3.240 3.003 2.681 3.439 0.199 8 0 "[ . 1 . 2]" 1
67 1 12 GLY QA 1 13 ILE H 2.435 . 3.070 2.708 2.355 2.876 . 0 0 "[ . 1 . 2]" 1
68 1 12 GLY HA2 1 13 ILE H 2.580 . 3.360 3.407 2.792 3.516 0.156 1 0 "[ . 1 . 2]" 1
69 1 12 GLY HA3 1 13 ILE H 2.580 . 3.360 2.910 2.394 3.516 0.156 13 0 "[ . 1 . 2]" 1
70 1 13 ILE H 1 14 GLY H 2.780 . 3.760 2.692 1.945 3.050 . 0 0 "[ . 1 . 2]" 1
71 1 13 ILE HA 1 14 GLY H 2.300 . 2.800 2.852 2.705 2.998 0.198 20 0 "[ . 1 . 2]" 1
72 1 13 ILE MG 1 14 GLY H 4.165 . 6.530 4.162 3.612 4.403 . 0 0 "[ . 1 . 2]" 1
73 1 14 GLY H 1 15 THR H 2.550 . 3.300 2.872 2.395 3.393 0.093 20 0 "[ . 1 . 2]" 1
74 1 15 THR HA 1 16 PRO HD2 2.285 . 2.770 2.355 2.047 2.757 . 0 0 "[ . 1 . 2]" 1
75 1 15 THR HA 1 16 PRO HD3 2.270 . 2.740 2.121 1.785 2.410 0.015 17 0 "[ . 1 . 2]" 1
76 1 16 PRO HA 1 17 ILE H 2.145 . 2.490 2.163 2.122 2.217 . 0 0 "[ . 1 . 2]" 1
77 1 16 PRO HB2 1 19 PHE QE 4.710 . 6.220 3.364 2.512 4.226 . 0 0 "[ . 1 . 2]" 1
78 1 16 PRO HB3 1 17 ILE H 2.920 . 4.040 3.943 3.443 4.122 0.082 15 0 "[ . 1 . 2]" 1
79 1 16 PRO HB3 1 19 PHE QE 4.385 . 5.970 4.346 3.492 5.422 . 0 0 "[ . 1 . 2]" 1
80 1 16 PRO HG2 1 19 PHE QE 4.710 . 6.220 3.082 2.643 4.007 . 0 0 "[ . 1 . 2]" 1
81 1 16 PRO HG3 1 19 PHE QE 4.215 . 5.630 3.645 3.029 4.955 . 0 0 "[ . 1 . 2]" 1
82 1 17 ILE H 1 18 SER H 2.340 . 2.880 2.613 2.408 2.779 . 0 0 "[ . 1 . 2]" 1
83 1 17 ILE HA 1 18 SER H 2.255 . 2.710 2.803 2.727 2.858 0.148 8 0 "[ . 1 . 2]" 1
84 1 17 ILE QG 1 18 SER H 4.090 . 6.380 4.235 3.684 4.534 . 0 0 "[ . 1 . 2]" 1
85 1 17 ILE MG 1 18 SER H 4.085 . 6.370 4.005 3.413 4.334 . 0 0 "[ . 1 . 2]" 1
86 1 17 ILE MG 1 19 PHE QE 5.145 . 8.490 5.556 4.658 6.165 . 0 0 "[ . 1 . 2]" 1
87 1 18 SER HA 1 19 PHE H 2.435 . 3.070 2.270 2.199 2.328 . 0 0 "[ . 1 . 2]" 1
88 1 18 SER HA 1 19 PHE QD 3.980 . 6.160 3.181 3.047 3.271 . 0 0 "[ . 1 . 2]" 1
89 1 18 SER HB2 1 19 PHE H 2.315 . 2.830 2.811 2.721 2.878 0.048 20 0 "[ . 1 . 2]" 1
90 1 18 SER HB2 1 19 PHE QD 4.710 . 7.620 5.033 4.895 5.101 . 0 0 "[ . 1 . 2]" 1
91 1 18 SER HB3 1 19 PHE H 2.815 . 3.830 3.870 3.831 3.898 0.068 1 0 "[ . 1 . 2]" 1
92 1 19 PHE HA 1 20 TYR H 2.255 . 2.710 2.501 2.389 2.712 0.002 1 0 "[ . 1 . 2]" 1
93 1 19 PHE HB2 1 20 TYR H 2.455 . 3.110 3.209 3.115 3.276 0.166 3 0 "[ . 1 . 2]" 1
94 1 19 PHE HB3 1 20 TYR H 2.455 . 3.110 2.295 1.959 2.426 . 0 0 "[ . 1 . 2]" 1
95 1 19 PHE QD 1 20 TYR H 4.710 . 7.620 4.038 3.679 4.164 . 0 0 "[ . 1 . 2]" 1
96 1 20 TYR HA 1 21 GLY H 2.285 . 2.770 3.150 2.404 3.531 0.761 13 12 "[****.***** +-* 2]" 1
97 1 20 TYR HB2 1 21 GLY H 2.620 . 3.440 2.168 1.695 3.394 0.105 19 0 "[ . 1 . 2]" 1
98 1 20 TYR HB3 1 21 GLY H 2.620 . 3.440 3.054 1.916 3.415 . 0 0 "[ . 1 . 2]" 1
99 1 20 TYR QD 1 21 GLY H 4.625 . 7.450 3.526 1.839 4.046 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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