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 |
|
|
612492 |
5mjx   |
34071 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mjx
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 810
_Distance_constraint_stats_list.Viol_total 8125.624
_Distance_constraint_stats_list.Viol_max 3.356
_Distance_constraint_stats_list.Viol_rms 0.8001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8208
_Distance_constraint_stats_list.Viol_average_violations_only 1.0032
_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 DG 48.430 1.743 2 10 [*+********]
1 2 DG 126.194 2.728 3 10 [**+*******]
1 3 TAF 68.610 2.555 7 10 [******+*-*]
1 4 DT 109.792 2.144 7 10 [**-***+***]
1 5 DG 94.896 3.356 9 10 [***-****+*]
1 6 DG 51.840 1.984 7 10 [****-*+***]
1 7 DT 29.657 1.630 2 10 [*+-*******]
1 8 DG 78.001 2.902 1 10 [+*********]
1 9 DT 152.839 2.902 1 10 [+*-*******]
1 10 DG 39.248 1.982 7 10 [*****-+***]
1 11 DG 139.527 3.077 5 10 [-***+*****]
1 12 DT 59.790 2.515 5 10 [****+**-**]
1 13 DT 160.909 3.077 5 10 [-***+*****]
1 14 DG 105.356 2.506 2 10 [*+****-***]
1 15 DG 82.781 2.506 2 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 1 DG H1' 1 1 DG H8 . . 1.930 2.515 2.503 2.523 0.593 10 10 [*-*******+] 1
2 1 1 DG Q2' 1 1 DG H8 . . 2.210 3.298 3.244 3.351 1.141 4 10 [***+*-****] 1
3 1 1 DG Q2' 1 2 DG H8 . . 2.930 2.274 2.231 2.303 . 0 0 "[ . 1]" 1
4 1 1 DG H8 1 2 DG H4' . . 2.460 4.045 3.916 4.203 1.743 2 10 [*+*-******] 1
5 1 1 DG H8 1 2 DG H8 . . 3.020 4.605 4.555 4.641 1.621 6 10 [*****+*-**] 1
6 1 2 DG H1' 1 2 DG H8 . . 3.040 3.794 3.788 3.800 0.760 8 10 [******-+**] 1
7 1 2 DG H1' 1 3 TAF H6 . . 2.500 4.567 3.701 5.055 2.555 7 10 [**-***+***] 1
8 1 2 DG H1' 1 4 DT M7 . . 2.090 3.189 2.965 3.482 1.392 1 10 [+*******-*] 1
9 1 2 DG Q2' 1 2 DG H8 . . 2.340 2.241 2.195 2.282 . 0 0 "[ . 1]" 1
10 1 2 DG Q2' 1 3 TAF H6 . . 2.500 3.001 2.348 3.414 0.914 4 7 "[ +****-*]" 1
11 1 2 DG Q2' 1 4 DT H6 . . 2.410 3.780 3.540 4.043 1.633 3 10 [**+*****-*] 1
12 1 2 DG Q2' 1 4 DT M7 . . 2.960 2.722 2.308 3.110 0.150 1 0 "[ . 1]" 1
13 1 2 DG H4' 1 2 DG H8 . . 2.460 5.066 4.952 5.188 2.728 3 10 [**+*****-*] 1
14 1 2 DG H8 1 4 DT Q2' . . 2.990 3.000 2.851 3.217 0.227 2 0 "[ . 1]" 1
15 1 2 DG H8 1 4 DT H6 . . 3.260 3.749 3.596 3.976 0.716 2 3 "[-+* . 1]" 1
16 1 2 DG H8 1 4 DT M7 . . 3.250 3.699 3.529 3.874 0.624 1 4 "[+*- .* 1]" 1
17 1 3 TAF H1' 1 4 DT H6 . . 4.080 5.232 4.930 5.511 1.431 9 10 [*-******+*] 1
18 1 3 TAF H1' 1 4 DT M7 . . 2.800 4.686 4.278 4.944 2.144 7 10 [**-***+***] 1
19 1 3 TAF H3' 1 4 DT H6 . . 4.080 4.194 4.008 4.405 0.325 1 0 "[ . 1]" 1
20 1 3 TAF H6 1 4 DT H6 . . 3.500 4.589 4.408 4.798 1.298 1 10 [+****-****] 1
21 1 3 TAF H6 1 4 DT M7 . . 3.000 2.699 2.535 3.050 0.050 1 0 "[ . 1]" 1
22 1 4 DT H1' 1 4 DT H6 . . 3.480 3.569 3.557 3.583 0.103 7 0 "[ . 1]" 1
23 1 4 DT Q2' 1 4 DT H6 . . 2.230 2.351 2.336 2.367 0.137 6 0 "[ . 1]" 1
24 1 4 DT H3 1 5 DG H1 . . 1.800 3.605 3.370 3.843 2.043 7 10 [-*****+***] 1
25 1 4 DT H4' 1 4 DT H6 . . 3.110 4.322 4.268 4.350 1.240 4 10 [***+****-*] 1
26 1 5 DG H1' 1 5 DG H8 . . 2.220 2.503 2.477 2.523 0.303 9 0 "[ . 1]" 1
27 1 5 DG H1' 1 6 DG H8 . . 2.730 4.573 4.493 4.714 1.984 7 10 [*-****+***] 1
28 1 5 DG H2' 1 5 DG H8 . . 4.200 4.657 4.618 4.706 0.506 4 1 "[ +. 1]" 1
29 1 5 DG H2' 1 6 DG H8 . . 2.860 3.270 3.111 3.415 0.555 2 3 "[ + *- 1]" 1
30 1 5 DG H2'' 1 5 DG H8 . . 3.980 4.066 3.979 4.186 0.206 4 0 "[ . 1]" 1
31 1 5 DG H2'' 1 6 DG H8 . . 2.830 2.698 2.647 2.731 . 0 0 "[ . 1]" 1
32 1 5 DG H4' 1 5 DG H8 . . 2.000 5.277 5.210 5.356 3.356 9 10 [****-***+*] 1
33 1 5 DG H8 1 6 DG H1' . . 3.080 3.434 3.339 3.551 0.471 7 0 "[ . 1]" 1
34 1 5 DG H8 1 6 DG Q2' . . 4.000 4.974 4.881 5.075 1.075 7 10 [*-****+***] 1
35 1 6 DG H1' 1 6 DG H8 . . 3.590 3.948 3.906 3.969 0.379 2 0 "[ . 1]" 1
36 1 6 DG H1' 1 7 DT Q2' . . 3.000 2.400 2.195 2.525 . 0 0 "[ . 1]" 1
37 1 6 DG H1' 1 7 DT H6 . . 3.360 3.565 3.415 3.678 0.318 5 0 "[ . 1]" 1
38 1 6 DG H1' 1 7 DT M7 . . 4.500 4.007 3.724 4.226 . 0 0 "[ . 1]" 1
39 1 6 DG Q2' 1 6 DG H8 . . 2.440 2.724 2.680 2.784 0.344 10 0 "[ . 1]" 1
40 1 6 DG Q2' 1 7 DT H6 . . 3.000 3.755 3.545 3.928 0.928 8 10 [**-****+**] 1
41 1 7 DT H1' 1 7 DT H6 . . 3.650 3.717 3.698 3.729 0.079 10 0 "[ . 1]" 1
42 1 7 DT Q2' 1 7 DT H6 . . 2.130 2.199 2.163 2.269 0.139 6 0 "[ . 1]" 1
43 1 7 DT H4' 1 7 DT H6 . . 3.000 4.594 4.570 4.630 1.630 2 10 [*+*-******] 1
44 1 7 DT H6 1 7 DT M7 . . 2.000 2.275 2.248 2.332 0.332 8 0 "[ . 1]" 1
45 1 8 DG H1' 1 8 DG H8 . . 3.670 3.853 3.820 3.872 0.202 5 0 "[ . 1]" 1
46 1 8 DG Q2' 1 8 DG H8 . . 2.780 3.192 3.085 3.263 0.483 1 0 "[ . 1]" 1
47 1 8 DG Q2' 1 9 DT H6 . . 3.500 4.049 3.799 4.203 0.703 3 6 "[- + * ** *]" 1
48 1 8 DG Q2' 1 9 DT M7 . . 2.650 2.994 2.754 3.216 0.566 1 1 "[+ . 1]" 1
49 1 8 DG H4' 1 9 DT H6 . . 3.000 4.247 4.066 4.569 1.569 1 10 [+*******-*] 1
50 1 8 DG H4' 1 9 DT M7 . . 2.000 4.596 4.449 4.902 2.902 1 10 [+***-*****] 1
51 1 8 DG H8 1 9 DT M7 . . 4.000 6.469 6.343 6.562 2.562 1 10 [+***-*****] 1
52 1 9 DT H1' 1 9 DT H6 . . 3.490 3.601 3.577 3.622 0.132 3 0 "[ . 1]" 1
53 1 9 DT H1' 1 15 DG H8 . . 3.760 4.131 3.427 4.784 1.024 8 4 "[ -*. +*1]" 1
54 1 9 DT Q2' 1 9 DT H6 . . 2.920 3.194 3.080 3.262 0.342 1 0 "[ . 1]" 1
55 1 9 DT H4' 1 9 DT H6 . . 3.000 4.361 4.312 4.396 1.396 4 10 [***+-*****] 1
56 1 9 DT H4' 1 10 DG H8 . . 4.000 5.854 5.746 5.982 1.982 7 10 [**-***+***] 1
57 1 9 DT Q5' 1 9 DT H6 . . 2.000 3.484 3.285 3.630 1.630 1 10 [+***-*****] 1
58 1 9 DT Q5' 1 9 DT M7 . . 4.000 4.749 4.598 4.887 0.887 1 10 [+***-*****] 1
59 1 9 DT Q5' 1 10 DG H8 . . 4.000 4.564 4.397 4.681 0.681 3 9 [**+**-***1] 1
60 1 9 DT H6 1 9 DT M7 . . 1.000 2.270 2.248 2.371 1.371 5 10 [****+-****] 1
61 1 10 DG H1' 1 10 DG H8 . . 3.000 2.739 2.729 2.749 . 0 0 "[ . 1]" 1
62 1 10 DG H1' 1 11 DG H8 . . 4.100 4.513 4.397 4.768 0.668 9 1 "[ . +1]" 1
63 1 10 DG Q2' 1 10 DG H8 . . 3.480 3.807 3.772 3.845 0.365 4 0 "[ . 1]" 1
64 1 10 DG Q2' 1 11 DG H8 . . 2.850 2.432 2.315 2.636 . 0 0 "[ . 1]" 1
65 1 10 DG H8 1 11 DG H8 . . 4.000 4.767 4.599 4.964 0.964 9 10 [********+-] 1
66 1 11 DG H1 1 13 DT H3 . . 1.500 4.284 3.852 4.577 3.077 5 10 [****+*-***] 1
67 1 11 DG H1' 1 11 DG H8 . . 3.430 3.958 3.947 3.974 0.544 1 10 [+********-] 1
68 1 11 DG H1' 1 12 DT H6 . . 2.500 4.584 3.909 5.015 2.515 5 10 [-***+*****] 1
69 1 11 DG H1' 1 13 DT M7 . . 2.090 3.279 3.025 3.426 1.336 2 10 [*+****-***] 1
70 1 11 DG Q2' 1 11 DG H8 . . 2.800 2.574 2.539 2.613 . 0 0 "[ . 1]" 1
71 1 11 DG Q2' 1 12 DT H6 . . 2.500 3.012 2.408 3.388 0.888 5 7 "[ *+**-**]" 1
72 1 11 DG Q2' 1 13 DT H6 . . 2.410 3.854 3.749 4.006 1.596 1 10 [+******-**] 1
73 1 11 DG Q2' 1 13 DT M7 . . 2.960 2.676 2.375 3.167 0.207 1 0 "[ . 1]" 1
74 1 11 DG H3' 1 11 DG H8 . . 4.520 4.624 4.491 4.682 0.162 4 0 "[ . 1]" 1
75 1 11 DG H8 1 13 DT Q2' . . 1.800 2.864 2.839 2.910 1.110 9 10 [*-******+*] 1
76 1 11 DG H8 1 13 DT H3' . . 1.800 3.629 3.577 3.706 1.906 1 10 [+**-******] 1
77 1 11 DG H8 1 13 DT H6 . . 3.260 3.812 3.573 3.951 0.691 7 8 "[-*****+* 1]" 1
78 1 11 DG H8 1 13 DT M7 . . 3.250 3.893 3.649 4.074 0.824 2 9 [*+******-1] 1
79 1 12 DT H1' 1 13 DT M7 . . 2.800 4.456 4.232 4.611 1.811 6 10 [-****+****] 1
80 1 12 DT H2' 1 13 DT H6 . . 3.000 3.047 2.926 3.274 0.274 5 0 "[ . 1]" 1
81 1 12 DT H2'' 1 13 DT H6 . . 3.000 3.259 2.947 3.706 0.706 10 2 "[ . - +]" 1
82 1 12 DT H6 1 13 DT H6 . . 3.500 4.873 4.732 5.033 1.533 10 10 [****-****+] 1
83 1 12 DT H6 1 13 DT M7 . . 3.000 2.645 2.488 2.928 . 0 0 "[ . 1]" 1
84 1 13 DT H1' 1 13 DT H6 . . 3.480 3.561 3.551 3.572 0.092 6 0 "[ . 1]" 1
85 1 13 DT Q2' 1 13 DT H6 . . 2.230 2.335 2.318 2.348 0.118 10 0 "[ . 1]" 1
86 1 13 DT H3 1 14 DG H1 . . 1.800 3.697 3.400 4.016 2.216 7 10 [******+**-] 1
87 1 13 DT H4' 1 13 DT H6 . . 3.110 4.225 4.161 4.288 1.178 2 10 [*+*******-] 1
88 1 14 DG H1' 1 14 DG H8 . . 1.000 2.484 2.419 2.551 1.551 9 10 [****-***+*] 1
89 1 14 DG H1' 1 15 DG H8 . . 3.960 4.765 4.734 4.793 0.833 8 10 [******-+**] 1
90 1 14 DG Q2' 1 14 DG H8 . . 3.480 3.347 3.286 3.398 . 0 0 "[ . 1]" 1
91 1 14 DG Q2' 1 15 DG H8 . . 2.630 2.429 2.410 2.467 . 0 0 "[ . 1]" 1
92 1 14 DG H4' 1 14 DG H8 . . 3.480 5.586 5.327 5.777 2.297 10 10 [****-****+] 1
93 1 14 DG H4' 1 15 DG H8 . . 4.000 6.380 6.274 6.506 2.506 2 10 [*+******-*] 1
94 1 14 DG H8 1 15 DG H1' . . 3.950 3.951 3.914 4.037 0.087 1 0 "[ . 1]" 1
95 1 14 DG H8 1 15 DG Q2' . . 4.530 4.871 4.788 4.930 0.400 6 0 "[ . 1]" 1
96 1 14 DG H8 1 15 DG H8 . . 3.500 5.010 4.923 5.074 1.574 9 10 [*-******+*] 1
97 1 15 DG H1' 1 15 DG H8 . . 2.500 3.772 3.759 3.787 1.287 5 10 [****+***-*] 1
98 1 15 DG Q2' 1 15 DG H8 . . 2.460 2.283 2.257 2.303 . 0 0 "[ . 1]" 1
99 1 15 DG H3' 1 15 DG H8 . . 3.000 4.546 4.468 4.639 1.639 2 10 [*+**-*****] 1
stop_
save_
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