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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404402 |
1x2u   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1x2u
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 106
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 2.089
_Distance_constraint_stats_list.Viol_max 0.157
_Distance_constraint_stats_list.Viol_rms 0.0398
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0197
_Distance_constraint_stats_list.Viol_average_violations_only 0.0614
_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 0.000 0.000 . 0 "[ ]"
1 2 DA 0.029 0.029 1 0 "[ ]"
1 3 DC 0.029 0.029 1 0 "[ ]"
1 4 DT 0.073 0.073 1 0 "[ ]"
1 5 DG 0.245 0.156 1 0 "[ ]"
1 6 DT 0.240 0.139 1 0 "[ ]"
1 7 DA 0.184 0.082 1 0 "[ ]"
1 8 DC 0.299 0.122 1 0 "[ ]"
1 9 DA 0.147 0.091 1 0 "[ ]"
1 10 DG 0.043 0.043 1 0 "[ ]"
1 11 DT 0.174 0.120 1 0 "[ ]"
1 12 DC 0.054 0.054 1 0 "[ ]"
2 1 DG 0.000 0.000 . 0 "[ ]"
2 2 DA 0.033 0.033 1 0 "[ ]"
2 3 DC 0.033 0.033 1 0 "[ ]"
2 4 DT 0.070 0.070 1 0 "[ ]"
2 5 DG 0.242 0.157 1 0 "[ ]"
2 6 DT 0.240 0.139 1 0 "[ ]"
2 7 DA 0.180 0.077 1 0 "[ ]"
2 8 DC 0.291 0.120 1 0 "[ ]"
2 9 DA 0.145 0.091 1 0 "[ ]"
2 10 DG 0.050 0.043 1 0 "[ ]"
2 11 DT 0.181 0.120 1 0 "[ ]"
2 12 DC 0.054 0.054 1 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' 2.860 2.640 3.080 3.063 3.063 3.063 . 0 0 "[ ]" 1
2 1 1 DG H1' 1 1 DG H8 3.800 3.570 4.030 3.879 3.879 3.879 . 0 0 "[ ]" 1
3 1 1 DG H1' 1 2 DA H8 3.750 3.530 3.970 3.566 3.566 3.566 . 0 0 "[ ]" 1
4 1 1 DG H2'' 1 2 DA H8 2.380 2.170 2.590 2.360 2.360 2.360 . 0 0 "[ ]" 1
5 1 2 DA H1' 1 2 DA H2' 2.990 2.770 3.210 3.062 3.062 3.062 . 0 0 "[ ]" 1
6 1 2 DA H1' 1 2 DA H8 3.890 3.670 4.110 3.893 3.893 3.893 . 0 0 "[ ]" 1
7 1 2 DA H1' 1 3 DC H6 3.640 3.420 3.860 3.391 3.391 3.391 0.029 1 0 "[ ]" 1
8 1 2 DA H2' 1 3 DC H6 3.900 3.670 4.130 3.674 3.674 3.674 . 0 0 "[ ]" 1
9 1 2 DA H2'' 1 3 DC H6 2.340 2.130 2.550 2.171 2.171 2.171 . 0 0 "[ ]" 1
10 1 3 DC H1' 1 3 DC H2' 3.000 2.780 3.220 3.052 3.052 3.052 . 0 0 "[ ]" 1
11 1 3 DC H1' 1 3 DC H2'' 2.250 2.210 2.460 2.363 2.363 2.363 . 0 0 "[ ]" 1
12 1 4 DT H1' 1 4 DT H2' 2.850 2.630 3.070 3.061 3.061 3.061 . 0 0 "[ ]" 1
13 1 4 DT H1' 1 4 DT H2'' 2.540 2.330 2.750 2.381 2.381 2.381 . 0 0 "[ ]" 1
14 1 4 DT H1' 1 5 DG H8 3.840 3.610 4.070 3.537 3.537 3.537 0.073 1 0 "[ ]" 1
15 1 4 DT H2'' 1 5 DG H8 2.370 2.160 2.580 2.447 2.447 2.447 . 0 0 "[ ]" 1
16 1 5 DG H1' 1 5 DG H2' 2.670 2.450 2.890 3.046 3.046 3.046 0.156 1 0 "[ ]" 1
17 1 5 DG H1' 1 5 DG H2'' 2.320 2.110 2.530 2.368 2.368 2.368 . 0 0 "[ ]" 1
18 1 5 DG H1' 1 5 DG H8 3.800 3.570 4.030 3.877 3.877 3.877 . 0 0 "[ ]" 1
19 1 5 DG H1' 1 6 DT H6 3.500 3.280 3.720 3.264 3.264 3.264 0.016 1 0 "[ ]" 1
20 1 5 DG H2' 1 5 DG H8 2.100 . 2.520 2.375 2.375 2.375 . 0 0 "[ ]" 1
21 1 5 DG H2' 1 6 DT H6 3.700 3.480 3.920 3.553 3.553 3.553 . 0 0 "[ ]" 1
22 1 5 DG H2'' 1 6 DT H6 2.300 2.090 2.510 2.246 2.246 2.246 . 0 0 "[ ]" 1
23 1 6 DT H1' 1 6 DT H2' 2.690 2.470 2.910 3.049 3.049 3.049 0.139 1 0 "[ ]" 1
24 1 6 DT H1' 1 6 DT H2'' 2.240 2.030 2.450 2.374 2.374 2.374 . 0 0 "[ ]" 1
25 1 6 DT H1' 1 6 DT H6 3.640 3.410 3.870 3.711 3.711 3.711 . 0 0 "[ ]" 1
26 1 6 DT H1' 1 7 DA H8 3.790 3.560 4.020 3.494 3.494 3.494 0.066 1 0 "[ ]" 1
27 1 6 DT H2' 1 7 DA H8 3.960 3.730 4.190 3.712 3.712 3.712 0.018 1 0 "[ ]" 1
28 1 6 DT H2'' 1 7 DA H8 2.410 2.200 2.620 2.560 2.560 2.560 . 0 0 "[ ]" 1
29 1 7 DA H1' 1 7 DA H2'' 2.320 2.110 2.530 2.384 2.384 2.384 . 0 0 "[ ]" 1
30 1 7 DA H1' 1 7 DA H8 3.640 3.410 3.870 3.888 3.888 3.888 0.018 1 0 "[ ]" 1
31 1 7 DA H1' 1 8 DC H6 3.880 3.650 4.110 3.568 3.568 3.568 0.082 1 0 "[ ]" 1
32 1 7 DA H2' 1 7 DA H8 2.190 . 2.740 2.407 2.407 2.407 . 0 0 "[ ]" 1
33 1 7 DA H2' 1 8 DC H6 3.530 3.310 3.750 3.519 3.519 3.519 . 0 0 "[ ]" 1
34 1 7 DA H2'' 1 7 DA H8 3.430 2.680 4.180 3.808 3.808 3.808 . 0 0 "[ ]" 1
35 1 7 DA H2'' 1 8 DC H6 2.250 2.040 2.460 2.291 2.291 2.291 . 0 0 "[ ]" 1
36 1 8 DC H1' 1 8 DC H2' 2.710 2.490 2.930 3.052 3.052 3.052 0.122 1 0 "[ ]" 1
37 1 8 DC H1' 1 8 DC H2'' 2.160 . 2.370 2.375 2.375 2.375 0.005 1 0 "[ ]" 1
38 1 8 DC H1' 1 8 DC H6 3.660 3.430 3.890 3.723 3.723 3.723 . 0 0 "[ ]" 1
39 1 8 DC H1' 1 9 DA H8 3.910 3.670 4.150 3.579 3.579 3.579 0.091 1 0 "[ ]" 1
40 1 8 DC H2'' 1 9 DA H8 2.560 2.340 2.780 2.639 2.639 2.639 . 0 0 "[ ]" 1
41 1 9 DA H1' 1 9 DA H2'' 2.330 2.120 2.540 2.391 2.391 2.391 . 0 0 "[ ]" 1
42 1 9 DA H1' 1 9 DA H8 3.650 3.420 3.880 3.894 3.894 3.894 0.014 1 0 "[ ]" 1
43 1 9 DA H1' 1 10 DG H8 3.700 3.480 3.920 3.437 3.437 3.437 0.043 1 0 "[ ]" 1
44 1 9 DA H2'' 1 10 DG H8 2.400 2.190 2.610 2.522 2.522 2.522 . 0 0 "[ ]" 1
45 1 10 DG H1' 1 10 DG H2'' 2.320 2.110 2.530 2.380 2.380 2.380 . 0 0 "[ ]" 1
46 1 10 DG H2' 1 10 DG H8 2.300 . 2.890 2.325 2.325 2.325 . 0 0 "[ ]" 1
47 1 10 DG H2' 1 11 DT H6 3.430 3.220 3.640 3.534 3.534 3.534 . 0 0 "[ ]" 1
48 1 10 DG H2'' 1 11 DT H6 2.430 2.220 2.640 2.220 2.220 2.220 0.000 1 0 "[ ]" 1
49 1 11 DT H1' 1 11 DT H2' 2.710 2.490 2.930 3.050 3.050 3.050 0.120 1 0 "[ ]" 1
50 1 11 DT H1' 1 11 DT H2'' 2.300 2.090 2.510 2.377 2.377 2.377 . 0 0 "[ ]" 1
51 1 11 DT H1' 1 11 DT H6 3.730 3.500 3.960 3.710 3.710 3.710 . 0 0 "[ ]" 1
52 1 11 DT H2'' 1 12 DC H6 2.530 2.320 2.740 2.266 2.266 2.266 0.054 1 0 "[ ]" 1
53 1 12 DC H1' 1 12 DC H6 3.730 3.500 3.960 3.732 3.732 3.732 . 0 0 "[ ]" 1
54 2 1 DG H1' 2 1 DG H2' 2.860 2.640 3.080 3.062 3.062 3.062 . 0 0 "[ ]" 1
55 2 1 DG H1' 2 1 DG H8 3.800 3.570 4.030 3.879 3.879 3.879 . 0 0 "[ ]" 1
56 2 1 DG H1' 2 2 DA H8 3.750 3.530 3.970 3.563 3.563 3.563 . 0 0 "[ ]" 1
57 2 1 DG H2'' 2 2 DA H8 2.380 2.170 2.590 2.344 2.344 2.344 . 0 0 "[ ]" 1
58 2 2 DA H1' 2 2 DA H2' 2.990 2.770 3.210 3.062 3.062 3.062 . 0 0 "[ ]" 1
59 2 2 DA H1' 2 2 DA H8 3.890 3.670 4.110 3.894 3.894 3.894 . 0 0 "[ ]" 1
60 2 2 DA H1' 2 3 DC H6 3.640 3.420 3.860 3.387 3.387 3.387 0.033 1 0 "[ ]" 1
61 2 2 DA H2' 2 3 DC H6 3.900 3.670 4.130 3.702 3.702 3.702 . 0 0 "[ ]" 1
62 2 2 DA H2'' 2 3 DC H6 2.340 2.130 2.550 2.175 2.175 2.175 . 0 0 "[ ]" 1
63 2 3 DC H1' 2 3 DC H2' 3.000 2.780 3.220 3.052 3.052 3.052 . 0 0 "[ ]" 1
64 2 3 DC H1' 2 3 DC H2'' 2.250 2.040 2.460 2.363 2.363 2.363 . 0 0 "[ ]" 1
65 2 4 DT H1' 2 4 DT H2' 2.850 2.630 3.070 3.058 3.058 3.058 . 0 0 "[ ]" 1
66 2 4 DT H1' 2 4 DT H2'' 2.540 2.330 2.750 2.380 2.380 2.380 . 0 0 "[ ]" 1
67 2 4 DT H1' 2 5 DG H8 3.840 3.610 4.070 3.540 3.540 3.540 0.070 1 0 "[ ]" 1
68 2 4 DT H2'' 2 5 DG H8 2.370 2.160 2.580 2.489 2.489 2.489 . 0 0 "[ ]" 1
69 2 5 DG H1' 2 5 DG H2' 2.670 2.450 2.890 3.047 3.047 3.047 0.157 1 0 "[ ]" 1
70 2 5 DG H1' 2 5 DG H2'' 2.320 2.110 2.530 2.368 2.368 2.368 . 0 0 "[ ]" 1
71 2 5 DG H1' 2 5 DG H8 3.800 3.570 4.030 3.878 3.878 3.878 . 0 0 "[ ]" 1
72 2 5 DG H1' 2 6 DT H6 3.500 3.280 3.720 3.264 3.264 3.264 0.016 1 0 "[ ]" 1
73 2 5 DG H2' 2 5 DG H8 2.100 . 2.520 2.364 2.364 2.364 . 0 0 "[ ]" 1
74 2 5 DG H2' 2 6 DT H6 3.700 3.480 3.920 3.557 3.557 3.557 . 0 0 "[ ]" 1
75 2 5 DG H2'' 2 6 DT H6 2.300 2.090 2.510 2.241 2.241 2.241 . 0 0 "[ ]" 1
76 2 6 DT H1' 2 6 DT H2' 2.690 2.470 2.910 3.049 3.049 3.049 0.139 1 0 "[ ]" 1
77 2 6 DT H1' 2 6 DT H2'' 2.240 2.030 2.450 2.375 2.375 2.375 . 0 0 "[ ]" 1
78 2 6 DT H1' 2 6 DT H6 3.640 3.410 3.870 3.711 3.711 3.711 . 0 0 "[ ]" 1
79 2 6 DT H1' 2 7 DA H8 3.790 3.560 4.020 3.500 3.500 3.500 0.060 1 0 "[ ]" 1
80 2 6 DT H2' 2 7 DA H8 3.960 3.730 4.190 3.705 3.705 3.705 0.025 1 0 "[ ]" 1
81 2 6 DT H2'' 2 7 DA H8 2.410 2.200 2.620 2.577 2.577 2.577 . 0 0 "[ ]" 1
82 2 7 DA H1' 2 7 DA H2'' 2.320 2.110 2.530 2.385 2.385 2.385 . 0 0 "[ ]" 1
83 2 7 DA H1' 2 7 DA H8 3.640 3.410 3.870 3.888 3.888 3.888 0.018 1 0 "[ ]" 1
84 2 7 DA H1' 2 8 DC H6 3.880 3.650 4.110 3.573 3.573 3.573 0.077 1 0 "[ ]" 1
85 2 7 DA H2' 2 7 DA H8 2.190 . 2.740 2.406 2.406 2.406 . 0 0 "[ ]" 1
86 2 7 DA H2' 2 8 DC H6 3.530 3.310 3.750 3.536 3.536 3.536 . 0 0 "[ ]" 1
87 2 7 DA H2'' 2 7 DA H8 3.430 2.680 4.180 3.806 3.806 3.806 . 0 0 "[ ]" 1
88 2 7 DA H2'' 2 8 DC H6 2.250 2.040 2.460 2.309 2.309 2.309 . 0 0 "[ ]" 1
89 2 8 DC H1' 2 8 DC H2' 2.710 2.490 2.930 3.050 3.050 3.050 0.120 1 0 "[ ]" 1
90 2 8 DC H1' 2 8 DC H2'' 2.160 . 2.370 2.373 2.373 2.373 0.003 1 0 "[ ]" 1
91 2 8 DC H1' 2 8 DC H6 3.660 3.430 3.890 3.722 3.722 3.722 . 0 0 "[ ]" 1
92 2 8 DC H1' 2 9 DA H8 3.910 3.670 4.150 3.579 3.579 3.579 0.091 1 0 "[ ]" 1
93 2 8 DC H2'' 2 9 DA H8 2.560 2.340 2.780 2.635 2.635 2.635 . 0 0 "[ ]" 1
94 2 9 DA H1' 2 9 DA H2'' 2.330 2.120 2.540 2.390 2.390 2.390 . 0 0 "[ ]" 1
95 2 9 DA H1' 2 9 DA H8 3.650 3.420 3.880 3.891 3.891 3.891 0.011 1 0 "[ ]" 1
96 2 9 DA H1' 2 10 DG H8 3.700 3.480 3.920 3.437 3.437 3.437 0.043 1 0 "[ ]" 1
97 2 9 DA H2'' 2 10 DG H8 2.400 2.190 2.610 2.514 2.514 2.514 . 0 0 "[ ]" 1
98 2 10 DG H1' 2 10 DG H2'' 2.320 2.110 2.530 2.380 2.380 2.380 . 0 0 "[ ]" 1
99 2 10 DG H2' 2 10 DG H8 2.300 . 2.890 2.322 2.322 2.322 . 0 0 "[ ]" 1
100 2 10 DG H2' 2 11 DT H6 3.430 3.220 3.640 3.527 3.527 3.527 . 0 0 "[ ]" 1
101 2 10 DG H2'' 2 11 DT H6 2.430 2.220 2.640 2.214 2.214 2.214 0.006 1 0 "[ ]" 1
102 2 11 DT H1' 2 11 DT H2' 2.710 2.490 2.930 3.050 3.050 3.050 0.120 1 0 "[ ]" 1
103 2 11 DT H1' 2 11 DT H2'' 2.300 2.090 2.510 2.379 2.379 2.379 . 0 0 "[ ]" 1
104 2 11 DT H1' 2 11 DT H6 3.730 3.500 3.960 3.711 3.711 3.711 . 0 0 "[ ]" 1
105 2 11 DT H2'' 2 12 DC H6 2.530 2.320 2.740 2.266 2.266 2.266 0.054 1 0 "[ ]" 1
106 2 12 DC H1' 2 12 DC H6 3.730 3.500 3.960 3.731 3.731 3.731 . 0 0 "[ ]" 1
stop_
save_
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