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 |
|
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391487 |
1pdt   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pdt
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 123
_Distance_constraint_stats_list.Viol_count 267
_Distance_constraint_stats_list.Viol_total 184.227
_Distance_constraint_stats_list.Viol_max 0.315
_Distance_constraint_stats_list.Viol_rms 0.0495
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0234
_Distance_constraint_stats_list.Viol_average_violations_only 0.0862
_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 2.885 0.137 1 0 "[ . ]"
1 2 DA 2.533 0.122 7 0 "[ . ]"
1 3 DC 3.298 0.193 4 0 "[ . ]"
1 4 DA 5.669 0.225 1 0 "[ . ]"
1 5 DT 3.673 0.225 1 0 "[ . ]"
1 6 DA 4.432 0.207 7 0 "[ . ]"
1 7 DG 5.358 0.315 2 0 "[ . ]"
1 8 DC 1.994 0.134 1 0 "[ . ]"
2 2 CPN 0.000 0.000 . 0 "[ . ]"
2 3 TPN 0.000 0.000 . 0 "[ . ]"
2 4 APN 0.330 0.084 5 0 "[ . ]"
2 5 TPN 0.939 0.133 2 0 "[ . ]"
2 6 GPN 1.271 0.133 2 0 "[ . ]"
2 7 TPN 0.453 0.119 8 0 "[ . ]"
2 8 CPN 0.000 0.000 . 0 "[ . ]"
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 H2' 2.520 2.270 3.020 2.974 2.973 2.975 . 0 0 "[ . ]" 1
2 1 1 DG H1' 1 1 DG H2'' 2.420 2.180 2.900 2.277 2.276 2.279 . 0 0 "[ . ]" 1
3 1 1 DG H1' 1 1 DG H4' 2.750 2.480 3.300 3.301 3.288 3.312 0.012 7 0 "[ . ]" 1
4 1 1 DG H1' 1 1 DG H8 3.620 3.260 4.340 3.886 3.881 3.889 . 0 0 "[ . ]" 1
5 1 1 DG H1' 1 2 DA H3' 4.470 4.020 5.360 5.435 5.402 5.464 0.104 6 0 "[ . ]" 1
6 1 1 DG H1' 1 2 DA H4' 4.280 3.850 5.140 4.778 4.715 4.857 . 0 0 "[ . ]" 1
7 1 1 DG H1' 1 2 DA H8 3.430 3.090 4.120 3.587 3.398 3.749 . 0 0 "[ . ]" 1
8 1 1 DG H2' 1 1 DG H3' 2.550 2.300 3.060 2.274 2.273 2.275 0.027 4 0 "[ . ]" 1
9 1 1 DG H2' 1 1 DG H8 3.320 2.990 3.980 2.959 2.946 2.969 0.044 3 0 "[ . ]" 1
10 1 1 DG H2'' 1 1 DG H3' 2.750 2.480 3.300 2.792 2.790 2.794 . 0 0 "[ . ]" 1
11 1 1 DG H2'' 1 1 DG H8 3.540 3.190 4.250 4.352 4.345 4.358 0.108 7 0 "[ . ]" 1
12 1 1 DG H3' 1 1 DG H8 4.820 4.340 5.780 4.222 4.203 4.241 0.137 1 0 "[ . ]" 1
13 1 1 DG H3' 1 2 DA H8 4.140 3.730 4.970 4.697 4.663 4.735 . 0 0 "[ . ]" 1
14 1 1 DG H4' 1 1 DG H8 4.570 4.110 5.480 4.679 4.661 4.687 . 0 0 "[ . ]" 1
15 1 1 DG H8 1 2 DA H8 4.330 3.900 5.200 5.164 5.088 5.216 0.016 7 0 "[ . ]" 1
16 1 2 DA H1' 1 2 DA H2 4.530 4.080 6.350 4.456 4.440 4.474 . 0 0 "[ . ]" 1
17 1 2 DA H1' 1 2 DA H2' 2.490 2.240 2.990 2.940 2.921 2.950 . 0 0 "[ . ]" 1
18 1 2 DA H1' 1 2 DA H2'' 2.190 . 2.630 2.254 2.248 2.258 . 0 0 "[ . ]" 1
19 1 2 DA H1' 1 2 DA H3' 3.200 2.880 3.840 3.953 3.947 3.962 0.122 7 0 "[ . ]" 1
20 1 2 DA H1' 1 2 DA H4' 2.880 2.590 3.460 3.185 3.152 3.216 . 0 0 "[ . ]" 1
21 1 2 DA H1' 1 2 DA H8 3.390 3.050 4.070 3.898 3.885 3.907 . 0 0 "[ . ]" 1
22 1 2 DA H1' 1 3 DC H5 4.470 4.020 5.360 4.720 4.672 4.754 . 0 0 "[ . ]" 1
23 1 2 DA H1' 1 3 DC H6 3.110 2.800 3.730 3.808 3.796 3.823 0.093 8 0 "[ . ]" 1
24 1 2 DA H2 1 2 DA H2' 4.750 4.280 6.650 6.061 5.996 6.139 . 0 0 "[ . ]" 1
25 1 2 DA H2 1 2 DA H2'' 5.000 4.500 7.000 5.602 5.487 5.723 . 0 0 "[ . ]" 1
26 1 2 DA H2 1 3 DC H1' 3.540 3.190 4.960 4.475 4.132 4.802 . 0 0 "[ . ]" 1
27 1 2 DA H2 1 3 DC H2' 5.000 4.500 7.000 6.440 6.137 6.733 . 0 0 "[ . ]" 1
28 1 2 DA H2 1 3 DC H2'' 4.860 4.370 6.800 6.572 6.244 6.851 0.051 7 0 "[ . ]" 1
29 1 2 DA H2 1 3 DC H5 5.000 4.500 7.000 5.420 5.060 5.688 . 0 0 "[ . ]" 1
30 1 2 DA H2 1 3 DC H6 3.890 3.500 5.450 5.219 4.861 5.482 0.032 3 0 "[ . ]" 1
31 1 2 DA H2 2 8 CPN H6 4.180 3.760 5.860 4.693 3.872 5.227 . 0 0 "[ . ]" 1
32 1 2 DA H2' 1 3 DC H5 3.210 2.890 3.850 2.910 2.813 3.102 0.077 1 0 "[ . ]" 1
33 1 2 DA H2'' 1 2 DA H4' 3.080 2.770 3.700 3.585 3.503 3.653 . 0 0 "[ . ]" 1
34 1 2 DA H2'' 1 3 DC H5 3.400 3.060 4.080 3.831 3.721 3.926 . 0 0 "[ . ]" 1
35 1 2 DA H8 1 3 DC H5 4.030 3.630 4.840 4.039 3.836 4.268 . 0 0 "[ . ]" 1
36 1 3 DC H1' 1 3 DC H2' 2.670 2.400 3.200 2.945 2.939 2.956 . 0 0 "[ . ]" 1
37 1 3 DC H1' 1 3 DC H2'' 2.320 2.090 2.780 2.252 2.248 2.257 . 0 0 "[ . ]" 1
38 1 3 DC H1' 1 3 DC H4' 2.780 2.500 3.340 3.133 3.085 3.171 . 0 0 "[ . ]" 1
39 1 3 DC H1' 1 3 DC H5 5.000 4.500 6.000 5.429 5.427 5.432 . 0 0 "[ . ]" 1
40 1 3 DC H1' 1 3 DC H6 3.380 3.040 4.060 3.730 3.725 3.737 . 0 0 "[ . ]" 1
41 1 3 DC H1' 1 4 DA H4' 4.840 4.360 5.810 5.338 4.837 5.815 0.005 7 0 "[ . ]" 1
42 1 3 DC H1' 1 4 DA H8 3.010 2.710 3.610 3.689 3.666 3.704 0.094 2 0 "[ . ]" 1
43 1 3 DC H2' 1 3 DC H3' 2.440 2.200 2.930 2.249 2.247 2.253 . 0 0 "[ . ]" 1
44 1 3 DC H2' 1 3 DC H5 3.630 3.270 4.360 4.381 4.298 4.423 0.063 2 0 "[ . ]" 1
45 1 3 DC H2' 1 4 DA H8 2.820 2.540 3.380 2.600 2.493 2.654 0.047 8 0 "[ . ]" 1
46 1 3 DC H2'' 1 3 DC H3' 2.690 2.420 3.230 2.864 2.852 2.879 . 0 0 "[ . ]" 1
47 1 3 DC H2'' 1 3 DC H4' 2.940 2.650 3.530 3.535 3.494 3.565 0.035 2 0 "[ . ]" 1
48 1 3 DC H2'' 1 4 DA H4' 3.920 3.530 4.700 4.507 4.365 4.668 . 0 0 "[ . ]" 1
49 1 3 DC H2'' 1 4 DA H8 2.800 2.520 3.360 2.368 2.327 2.405 0.193 4 0 "[ . ]" 1
50 1 3 DC H6 1 4 DA H8 3.970 3.670 4.760 4.671 4.466 4.759 . 0 0 "[ . ]" 1
51 1 4 DA H1' 1 4 DA H2 4.090 3.680 5.730 4.457 4.451 4.463 . 0 0 "[ . ]" 1
52 1 4 DA H1' 1 4 DA H2' 2.540 2.290 3.050 2.980 2.975 2.985 . 0 0 "[ . ]" 1
53 1 4 DA H1' 1 4 DA H2'' 2.250 2.020 2.700 2.289 2.284 2.293 . 0 0 "[ . ]" 1
54 1 4 DA H1' 1 4 DA H3' 3.290 2.960 3.950 3.933 3.922 3.943 . 0 0 "[ . ]" 1
55 1 4 DA H1' 1 4 DA H4' 2.920 2.630 3.500 3.164 3.139 3.188 . 0 0 "[ . ]" 1
56 1 4 DA H1' 1 4 DA H8 3.430 3.090 4.120 3.880 3.878 3.881 . 0 0 "[ . ]" 1
57 1 4 DA H1' 1 5 DT H6 3.280 2.950 3.940 3.575 3.340 3.817 . 0 0 "[ . ]" 1
58 1 4 DA H2 1 5 DT H1' 3.390 3.050 4.750 4.140 3.842 4.611 . 0 0 "[ . ]" 1
59 1 4 DA H2 1 5 DT H2' 4.980 4.480 6.980 5.832 5.621 6.127 . 0 0 "[ . ]" 1
60 1 4 DA H2 1 5 DT H6 4.530 4.080 6.350 4.266 4.126 4.483 . 0 0 "[ . ]" 1
61 1 4 DA H2 2 6 GPN H8 3.890 3.500 5.450 4.762 4.525 5.158 . 0 0 "[ . ]" 1
62 1 4 DA H2' 1 4 DA H4' 3.060 2.750 4.060 3.933 3.928 3.940 . 0 0 "[ . ]" 1
63 1 4 DA H2' 1 4 DA H8 2.560 2.300 3.070 2.482 2.451 2.496 . 0 0 "[ . ]" 1
64 1 4 DA H2'' 1 4 DA H3' 2.570 2.310 3.080 2.807 2.799 2.817 . 0 0 "[ . ]" 1
65 1 4 DA H2'' 1 4 DA H4' 3.040 2.740 4.040 3.741 3.719 3.759 . 0 0 "[ . ]" 1
66 1 4 DA H2'' 1 4 DA H8 3.180 2.860 3.820 4.002 3.985 4.010 0.190 2 0 "[ . ]" 1
67 1 4 DA H2'' 1 5 DT H6 2.710 2.440 3.250 2.552 2.468 2.645 . 0 0 "[ . ]" 1
68 1 4 DA H3' 1 4 DA H8 3.270 2.940 3.920 3.884 3.824 3.935 0.015 3 0 "[ . ]" 1
69 1 4 DA H4' 1 4 DA H8 3.940 3.550 4.730 4.814 4.805 4.820 0.090 1 0 "[ . ]" 1
70 1 4 DA H8 1 5 DT H6 3.970 3.570 4.760 4.956 4.931 4.985 0.225 1 0 "[ . ]" 1
71 1 5 DT H1' 1 5 DT H2' 2.650 2.390 3.180 2.983 2.967 2.997 . 0 0 "[ . ]" 1
72 1 5 DT H1' 1 5 DT H4' 2.630 2.370 3.160 3.069 3.042 3.089 . 0 0 "[ . ]" 1
73 1 5 DT H1' 1 5 DT H6 3.320 2.990 3.980 3.718 3.707 3.733 . 0 0 "[ . ]" 1
74 1 5 DT H1' 1 6 DA H3' 4.030 3.630 4.840 4.923 4.796 5.047 0.207 7 0 "[ . ]" 1
75 1 5 DT H1' 1 6 DA H8 3.210 2.890 3.850 3.357 3.271 3.432 . 0 0 "[ . ]" 1
76 1 5 DT H2' 1 5 DT H3' 2.360 2.120 2.830 2.260 2.253 2.265 . 0 0 "[ . ]" 1
77 1 5 DT H2' 1 5 DT H6 2.400 2.160 2.880 2.602 2.507 2.658 . 0 0 "[ . ]" 1
78 1 5 DT H2' 1 6 DA H8 2.710 2.440 3.250 2.819 2.738 2.891 . 0 0 "[ . ]" 1
79 1 5 DT H2'' 1 5 DT H4' 2.590 2.330 3.590 3.690 3.627 3.749 0.159 6 0 "[ . ]" 1
80 1 5 DT H3' 1 5 DT H6 3.230 2.910 3.880 3.800 3.584 3.971 0.091 8 0 "[ . ]" 1
81 1 5 DT H6 1 6 DA H8 3.800 3.420 4.560 4.584 4.555 4.629 0.069 5 0 "[ . ]" 1
82 1 6 DA H1' 1 6 DA H2 4.620 4.160 6.460 4.489 4.471 4.523 . 0 0 "[ . ]" 1
83 1 6 DA H1' 1 6 DA H2' 2.520 2.270 3.020 2.902 2.873 2.930 . 0 0 "[ . ]" 1
84 1 6 DA H1' 1 6 DA H2'' 2.220 . 2.660 2.236 2.233 2.238 . 0 0 "[ . ]" 1
85 1 6 DA H1' 1 6 DA H3' 3.160 2.840 3.790 3.956 3.939 3.974 0.184 6 0 "[ . ]" 1
86 1 6 DA H1' 1 6 DA H4' 2.720 2.450 3.260 3.218 3.123 3.319 0.059 4 0 "[ . ]" 1
87 1 6 DA H1' 1 6 DA H8 3.220 2.900 3.860 3.896 3.866 3.912 0.052 8 0 "[ . ]" 1
88 1 6 DA H1' 1 7 DG H4' 3.710 3.340 4.710 4.764 4.741 4.787 0.077 1 0 "[ . ]" 1
89 1 6 DA H1' 1 7 DG H8 2.900 2.610 3.480 3.517 3.457 3.588 0.108 7 0 "[ . ]" 1
90 1 6 DA H1' 2 4 APN H2 3.850 3.470 5.290 3.892 3.386 4.414 0.084 5 0 "[ . ]" 1
91 1 6 DA H2 1 7 DG H1' 3.650 3.280 5.110 4.137 3.647 4.376 . 0 0 "[ . ]" 1
92 1 6 DA H2 2 4 APN H2 3.490 3.140 4.890 4.352 3.720 4.906 0.016 2 0 "[ . ]" 1
93 1 6 DA H2 2 4 APN H8 4.430 3.990 6.210 4.931 4.766 5.027 . 0 0 "[ . ]" 1
94 1 6 DA H2'' 1 6 DA H4' 2.900 2.610 3.480 3.447 3.393 3.515 0.035 7 0 "[ . ]" 1
95 1 6 DA H2'' 1 7 DG H4' 3.560 3.200 4.270 4.263 4.130 4.395 0.125 5 0 "[ . ]" 1
96 1 6 DA H3' 1 6 DA H8 3.570 3.210 4.280 3.499 3.161 3.942 0.049 4 0 "[ . ]" 1
97 1 7 DG H1' 1 7 DG H2' 2.700 2.430 3.240 2.852 2.824 2.880 . 0 0 "[ . ]" 1
98 1 7 DG H1' 1 7 DG H3' 3.790 3.410 4.550 3.965 3.945 3.987 . 0 0 "[ . ]" 1
99 1 7 DG H1' 1 7 DG H4' 2.970 2.670 3.560 3.324 3.172 3.475 . 0 0 "[ . ]" 1
100 1 7 DG H1' 1 8 DC H2' 4.880 4.390 5.860 5.929 5.892 5.970 0.110 5 0 "[ . ]" 1
101 1 7 DG H2' 1 7 DG H3' 2.510 2.390 3.010 2.257 2.251 2.265 0.139 2 0 "[ . ]" 1
102 1 7 DG H2' 1 7 DG H4' 3.440 3.100 4.130 3.969 3.936 4.005 . 0 0 "[ . ]" 1
103 1 7 DG H2' 1 7 DG H8 2.480 2.230 2.980 2.990 2.891 3.082 0.102 7 0 "[ . ]" 1
104 1 7 DG H2' 1 8 DC H3' 3.990 3.590 4.790 4.792 4.694 4.855 0.065 5 0 "[ . ]" 1
105 1 7 DG H2'' 1 7 DG H4' 3.000 2.700 3.600 3.313 3.270 3.373 . 0 0 "[ . ]" 1
106 1 7 DG H3' 1 7 DG H8 2.370 2.130 2.840 3.069 2.990 3.155 0.315 2 0 "[ . ]" 1
107 1 8 DC H1' 1 8 DC H2' 2.630 2.370 3.160 2.886 2.867 2.903 . 0 0 "[ . ]" 1
108 1 8 DC H1' 1 8 DC H2'' 2.200 . 2.640 2.247 2.242 2.252 . 0 0 "[ . ]" 1
109 1 8 DC H1' 1 8 DC H3' 3.200 2.880 3.840 3.965 3.956 3.974 0.134 1 0 "[ . ]" 1
110 1 8 DC H1' 1 8 DC H4' 2.860 2.570 3.430 3.256 3.170 3.341 . 0 0 "[ . ]" 1
111 1 8 DC H2' 1 8 DC H3' 2.510 2.260 3.010 2.244 2.238 2.250 0.022 3 0 "[ . ]" 1
112 1 8 DC H2' 1 8 DC H4' 3.470 3.120 4.160 3.968 3.950 3.985 . 0 0 "[ . ]" 1
113 1 8 DC H2' 1 8 DC H6 2.420 2.180 2.900 2.387 2.120 2.618 0.060 4 0 "[ . ]" 1
114 1 8 DC H2'' 1 8 DC H3' 2.670 2.400 3.200 2.914 2.904 2.924 . 0 0 "[ . ]" 1
115 1 8 DC H2'' 1 8 DC H4' 3.030 2.730 3.640 3.375 3.318 3.426 . 0 0 "[ . ]" 1
116 1 8 DC H3' 1 8 DC H6 2.830 2.550 3.400 2.813 2.715 2.876 . 0 0 "[ . ]" 1
117 2 2 CPN H5 2 3 TPN H6 4.660 4.190 5.590 5.107 4.959 5.523 . 0 0 "[ . ]" 1
118 2 2 CPN H6 2 3 TPN H6 4.320 3.890 5.180 4.276 4.144 4.737 . 0 0 "[ . ]" 1
119 2 4 APN H2 2 5 TPN H6 4.020 3.620 5.620 4.254 3.553 4.960 0.067 5 0 "[ . ]" 1
120 2 5 TPN H6 2 6 GPN H8 3.970 3.570 4.760 4.862 4.836 4.893 0.133 2 0 "[ . ]" 1
121 2 6 GPN H8 2 7 TPN H6 5.000 4.500 6.000 4.457 4.381 4.573 0.119 8 0 "[ . ]" 1
122 2 7 TPN H6 2 8 CPN H5 5.000 4.500 6.000 4.582 4.503 4.724 . 0 0 "[ . ]" 1
123 2 7 TPN H6 2 8 CPN H6 5.000 4.500 6.000 4.686 4.517 4.782 . 0 0 "[ . ]" 1
stop_
save_
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