NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373491 |
1duf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1duf
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 158
_Distance_constraint_stats_list.Viol_count 142
_Distance_constraint_stats_list.Viol_total 31.494
_Distance_constraint_stats_list.Viol_max 0.139
_Distance_constraint_stats_list.Viol_rms 0.0226
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.0444
_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 DC 0.082 0.082 4 0 "[ .]"
1 2 DG 0.407 0.082 4 0 "[ .]"
1 3 DC 0.550 0.068 2 0 "[ .]"
1 4 DG 0.298 0.068 2 0 "[ .]"
1 5 DA 0.188 0.056 4 0 "[ .]"
1 6 DA 0.375 0.139 4 0 "[ .]"
1 7 DT 1.597 0.139 4 0 "[ .]"
1 8 DT 1.598 0.129 5 0 "[ .]"
1 9 DC 0.257 0.035 2 0 "[ .]"
1 10 DG 0.520 0.087 3 0 "[ .]"
1 11 DC 0.493 0.087 3 0 "[ .]"
1 12 DG 0.023 0.023 2 0 "[ .]"
2 1 DC 0.017 0.017 2 0 "[ .]"
2 2 DG 0.248 0.051 3 0 "[ .]"
2 3 DC 0.480 0.082 2 0 "[ .]"
2 4 DG 0.328 0.082 2 0 "[ .]"
2 5 DA 0.189 0.063 4 0 "[ .]"
2 6 DA 0.253 0.055 4 0 "[ .]"
2 7 DT 1.477 0.129 5 0 "[ .]"
2 8 DT 1.633 0.129 5 0 "[ .]"
2 9 DC 0.268 0.034 2 0 "[ .]"
2 10 DG 0.441 0.085 3 0 "[ .]"
2 11 DC 0.397 0.085 3 0 "[ .]"
2 12 DG 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 2 DG H1' 1 3 DC H6 3.400 2.950 3.850 3.330 3.272 3.444 . 0 0 "[ .]" 1
2 2 2 DG H1' 2 3 DC H6 3.400 2.950 3.850 3.288 3.150 3.367 . 0 0 "[ .]" 1
3 1 3 DC H1' 1 4 DG H8 4.000 3.400 4.600 4.184 4.114 4.370 . 0 0 "[ .]" 1
4 2 3 DC H1' 2 4 DG H8 4.000 3.400 4.600 4.173 4.104 4.302 . 0 0 "[ .]" 1
5 1 4 DG H1' 1 5 DA H8 3.200 2.750 3.650 3.146 3.093 3.213 . 0 0 "[ .]" 1
6 2 4 DG H1' 2 5 DA H8 3.200 2.750 3.650 3.142 3.097 3.210 . 0 0 "[ .]" 1
7 1 5 DA H1' 1 6 DA H8 3.400 2.800 4.000 3.851 3.760 3.912 . 0 0 "[ .]" 1
8 2 5 DA H1' 2 6 DA H8 3.400 2.800 4.000 3.837 3.773 3.879 . 0 0 "[ .]" 1
9 1 6 DA H1' 1 7 DT H6 3.400 2.950 3.850 3.478 3.427 3.532 . 0 0 "[ .]" 1
10 2 6 DA H1' 2 7 DT H6 3.400 2.950 3.850 3.474 3.412 3.523 . 0 0 "[ .]" 1
11 1 7 DT H1' 1 8 DT H6 4.000 3.400 4.600 4.131 4.106 4.152 . 0 0 "[ .]" 1
12 2 7 DT H1' 2 8 DT H6 4.000 3.400 4.600 4.122 4.077 4.147 . 0 0 "[ .]" 1
13 1 8 DT H1' 1 9 DC H6 4.000 3.400 4.600 3.547 3.382 3.657 0.018 4 0 "[ .]" 1
14 2 8 DT H1' 2 9 DC H6 4.000 3.400 4.600 3.542 3.383 3.657 0.017 4 0 "[ .]" 1
15 1 9 DC H1' 1 10 DG H8 3.700 3.100 4.300 4.138 4.057 4.316 0.016 3 0 "[ .]" 1
16 2 9 DC H1' 2 10 DG H8 3.700 3.100 4.300 4.142 4.068 4.321 0.021 3 0 "[ .]" 1
17 1 10 DG H1' 1 11 DC H6 3.300 2.850 3.750 3.517 3.462 3.577 . 0 0 "[ .]" 1
18 2 10 DG H1' 2 11 DC H6 3.300 2.850 3.750 3.557 3.495 3.606 . 0 0 "[ .]" 1
19 1 11 DC H1' 1 12 DG H8 4.300 3.250 5.350 4.421 4.380 4.443 . 0 0 "[ .]" 1
20 2 11 DC H1' 2 12 DG H8 4.300 3.250 5.350 4.415 4.333 4.501 . 0 0 "[ .]" 1
21 1 2 DG H8 1 3 DC H5 3.700 2.950 4.450 3.915 3.763 4.002 . 0 0 "[ .]" 1
22 2 2 DG H8 2 3 DC H5 3.700 2.950 4.450 3.938 3.866 4.018 . 0 0 "[ .]" 1
23 1 8 DT H6 1 9 DC H5 3.500 2.750 3.900 3.632 3.561 3.772 . 0 0 "[ .]" 1
24 2 8 DT H6 2 9 DC H5 3.500 2.750 3.900 3.634 3.541 3.775 . 0 0 "[ .]" 1
25 1 10 DG H8 1 11 DC H5 3.500 2.750 3.800 3.724 3.655 3.768 . 0 0 "[ .]" 1
26 2 10 DG H8 2 11 DC H5 3.500 2.750 3.800 3.758 3.749 3.763 . 0 0 "[ .]" 1
27 1 6 DA H1' 1 6 DA H2 4.000 3.250 4.750 4.441 4.402 4.463 . 0 0 "[ .]" 1
28 2 6 DA H1' 2 6 DA H2 4.000 3.250 4.750 4.439 4.395 4.466 . 0 0 "[ .]" 1
29 1 6 DA H2 2 8 DT H1' 4.000 3.250 4.750 3.624 3.385 3.793 . 0 0 "[ .]" 1
30 1 8 DT H1' 2 6 DA H2 4.000 3.250 4.750 3.634 3.404 3.773 . 0 0 "[ .]" 1
31 1 8 DT H1' 2 5 DA H2 6.500 4.250 8.750 4.529 4.227 4.724 0.023 4 0 "[ .]" 1
32 1 5 DA H2 2 8 DT H1' 6.500 4.250 8.750 4.522 4.223 4.725 0.027 4 0 "[ .]" 1
33 1 5 DA H2 1 6 DA H2 3.700 2.800 4.600 3.711 3.620 3.870 . 0 0 "[ .]" 1
34 2 5 DA H2 2 6 DA H2 3.700 2.800 4.600 3.706 3.618 3.867 . 0 0 "[ .]" 1
35 1 1 DC H2' 1 1 DC H6 2.500 2.200 2.800 2.380 2.330 2.405 . 0 0 "[ .]" 1
36 2 1 DC H2' 2 1 DC H6 2.500 2.200 2.800 2.387 2.309 2.416 . 0 0 "[ .]" 1
37 1 1 DC H2'' 1 2 DG H8 2.930 2.630 3.230 2.667 2.548 2.745 0.082 4 0 "[ .]" 1
38 2 1 DC H2'' 2 2 DG H8 2.930 2.630 3.230 2.696 2.613 2.788 0.017 2 0 "[ .]" 1
39 1 1 DC H2' 1 2 DG H8 3.050 2.750 3.350 3.136 3.031 3.252 . 0 0 "[ .]" 1
40 2 1 DC H2' 2 2 DG H8 3.050 2.750 3.350 3.051 2.812 3.146 . 0 0 "[ .]" 1
41 1 2 DG H2' 1 2 DG H8 2.240 . 2.540 2.288 2.234 2.316 . 0 0 "[ .]" 1
42 2 2 DG H2' 2 2 DG H8 2.240 . 2.540 2.296 2.268 2.319 . 0 0 "[ .]" 1
43 1 2 DG H2' 1 3 DC H6 3.500 3.050 3.950 3.779 3.715 3.805 . 0 0 "[ .]" 1
44 2 2 DG H2' 2 3 DC H6 3.500 3.050 3.950 3.809 3.789 3.851 . 0 0 "[ .]" 1
45 1 2 DG H2'' 1 3 DC H6 2.930 2.480 3.380 2.449 2.431 2.472 0.049 4 0 "[ .]" 1
46 2 2 DG H2'' 2 3 DC H6 2.930 2.480 3.380 2.459 2.447 2.475 0.033 5 0 "[ .]" 1
47 1 3 DC H2' 1 3 DC H6 2.350 2.050 2.650 2.374 2.302 2.411 . 0 0 "[ .]" 1
48 2 3 DC H2' 2 3 DC H6 2.350 2.050 2.650 2.376 2.353 2.405 . 0 0 "[ .]" 1
49 1 3 DC H2'' 1 4 DG H8 2.920 2.470 3.370 2.426 2.402 2.475 0.068 2 0 "[ .]" 1
50 2 3 DC H2'' 2 4 DG H8 2.920 2.470 3.370 2.420 2.388 2.449 0.082 2 0 "[ .]" 1
51 1 3 DC H2' 1 4 DG H8 3.050 2.600 3.500 2.996 2.767 3.094 . 0 0 "[ .]" 1
52 2 3 DC H2' 2 4 DG H8 3.050 2.600 3.500 3.016 2.817 3.102 . 0 0 "[ .]" 1
53 1 4 DG H2' 1 4 DG H8 2.300 . 2.600 2.225 2.203 2.274 . 0 0 "[ .]" 1
54 2 4 DG H2' 2 4 DG H8 2.300 . 2.600 2.217 2.197 2.260 . 0 0 "[ .]" 1
55 1 5 DA H2' 1 5 DA H8 2.400 . 2.850 2.493 2.458 2.555 . 0 0 "[ .]" 1
56 2 5 DA H2' 2 5 DA H8 2.400 . 2.850 2.490 2.444 2.573 . 0 0 "[ .]" 1
57 1 4 DG H2'' 1 5 DA H8 2.710 2.260 3.160 2.361 2.278 2.473 . 0 0 "[ .]" 1
58 2 4 DG H2'' 2 5 DA H8 2.710 2.260 3.160 2.354 2.288 2.441 . 0 0 "[ .]" 1
59 1 5 DA H2'' 1 6 DA H8 3.400 2.050 4.750 2.438 2.331 2.483 . 0 0 "[ .]" 1
60 2 5 DA H2'' 2 6 DA H8 3.400 2.050 4.750 2.421 2.326 2.483 . 0 0 "[ .]" 1
61 1 6 DA H2' 1 6 DA H8 2.400 2.100 2.780 2.370 2.351 2.427 . 0 0 "[ .]" 1
62 2 6 DA H2' 2 6 DA H8 2.400 2.100 2.780 2.376 2.347 2.431 . 0 0 "[ .]" 1
63 1 6 DA H2'' 1 7 DT H6 2.500 2.200 2.800 2.357 2.327 2.370 . 0 0 "[ .]" 1
64 2 6 DA H2'' 2 7 DT H6 2.500 2.200 2.800 2.352 2.339 2.363 . 0 0 "[ .]" 1
65 1 7 DT H2' 1 7 DT H6 2.360 2.060 2.660 2.371 2.335 2.401 . 0 0 "[ .]" 1
66 2 7 DT H2' 2 7 DT H6 2.360 2.060 2.660 2.378 2.348 2.401 . 0 0 "[ .]" 1
67 1 8 DT H2' 1 8 DT H6 2.280 . 2.580 2.049 2.025 2.096 . 0 0 "[ .]" 1
68 2 8 DT H2' 2 8 DT H6 2.280 . 2.580 2.053 2.025 2.103 . 0 0 "[ .]" 1
69 1 8 DT H2'' 1 9 DC H6 2.680 2.300 3.060 2.281 2.275 2.289 0.025 1 0 "[ .]" 1
70 2 8 DT H2'' 2 9 DC H6 2.680 2.300 3.060 2.281 2.273 2.289 0.027 1 0 "[ .]" 1
71 1 8 DT H2' 1 9 DC H6 3.400 2.800 4.000 3.295 3.215 3.423 . 0 0 "[ .]" 1
72 2 8 DT H2' 2 9 DC H6 3.400 2.800 4.000 3.300 3.219 3.457 . 0 0 "[ .]" 1
73 1 9 DC H2' 1 9 DC H6 2.330 2.030 2.630 2.416 2.385 2.489 . 0 0 "[ .]" 1
74 2 9 DC H2' 2 9 DC H6 2.330 2.030 2.630 2.421 2.381 2.494 . 0 0 "[ .]" 1
75 1 9 DC H2'' 1 10 DG H8 2.920 2.470 3.370 2.489 2.457 2.551 0.013 2 0 "[ .]" 1
76 2 9 DC H2'' 2 10 DG H8 2.920 2.470 3.370 2.485 2.464 2.515 0.006 2 0 "[ .]" 1
77 1 9 DC H2' 1 10 DG H8 3.200 2.750 3.650 3.072 2.937 3.206 . 0 0 "[ .]" 1
78 2 9 DC H2' 2 10 DG H8 3.200 2.750 3.650 3.084 2.978 3.225 . 0 0 "[ .]" 1
79 1 10 DG H2' 1 10 DG H8 2.280 . 2.580 2.295 2.235 2.326 . 0 0 "[ .]" 1
80 2 10 DG H2' 2 10 DG H8 2.280 . 2.580 2.296 2.243 2.321 . 0 0 "[ .]" 1
81 1 10 DG H2'' 1 11 DC H6 2.800 2.350 3.250 2.286 2.263 2.310 0.087 3 0 "[ .]" 1
82 2 10 DG H2'' 2 11 DC H6 2.800 2.350 3.250 2.290 2.265 2.307 0.085 3 0 "[ .]" 1
83 1 10 DG H2' 1 11 DC H6 3.500 2.750 4.250 3.316 3.262 3.440 . 0 0 "[ .]" 1
84 2 10 DG H2' 2 11 DC H6 3.500 2.750 4.250 3.314 3.263 3.343 . 0 0 "[ .]" 1
85 1 11 DC H2' 1 11 DC H6 2.330 2.030 2.630 2.479 2.466 2.495 . 0 0 "[ .]" 1
86 2 11 DC H2' 2 11 DC H6 2.330 2.030 2.630 2.468 2.446 2.494 . 0 0 "[ .]" 1
87 1 11 DC H2'' 1 12 DG H8 2.900 2.520 3.280 2.599 2.497 2.644 0.023 2 0 "[ .]" 1
88 2 11 DC H2'' 2 12 DG H8 2.900 2.520 3.280 2.599 2.555 2.655 . 0 0 "[ .]" 1
89 1 11 DC H2' 1 12 DG H8 3.120 2.670 3.570 3.045 2.910 3.160 . 0 0 "[ .]" 1
90 2 11 DC H2' 2 12 DG H8 3.120 2.670 3.570 2.978 2.895 3.038 . 0 0 "[ .]" 1
91 1 12 DG H2' 1 12 DG H8 2.300 . 2.600 2.458 2.381 2.493 . 0 0 "[ .]" 1
92 2 12 DG H2' 2 12 DG H8 2.300 . 2.600 2.475 2.434 2.520 . 0 0 "[ .]" 1
93 1 1 DC H1' 1 1 DC H4' 3.030 2.730 3.330 3.065 3.022 3.083 . 0 0 "[ .]" 1
94 2 1 DC H1' 2 1 DC H4' 3.030 2.730 3.330 3.084 3.069 3.106 . 0 0 "[ .]" 1
95 1 2 DG H1' 1 2 DG H4' 2.950 2.650 3.250 3.196 3.180 3.224 . 0 0 "[ .]" 1
96 2 2 DG H1' 2 2 DG H4' 2.950 2.650 3.250 3.186 3.175 3.199 . 0 0 "[ .]" 1
97 1 3 DC H1' 1 3 DC H4' 2.810 2.510 3.110 2.966 2.951 2.979 . 0 0 "[ .]" 1
98 2 3 DC H1' 2 3 DC H4' 2.810 2.510 3.110 2.983 2.957 3.026 . 0 0 "[ .]" 1
99 1 4 DG H1' 1 4 DG H4' 3.090 2.790 3.390 3.208 3.168 3.226 . 0 0 "[ .]" 1
100 2 4 DG H1' 2 4 DG H4' 3.090 2.790 3.390 3.213 3.173 3.229 . 0 0 "[ .]" 1
101 1 5 DA H1' 1 5 DA H4' 2.950 2.650 3.250 3.227 3.132 3.284 0.034 2 0 "[ .]" 1
102 2 5 DA H1' 2 5 DA H4' 2.950 2.650 3.250 3.230 3.125 3.287 0.037 2 0 "[ .]" 1
103 1 6 DA H1' 1 6 DA H4' 2.900 2.600 3.200 3.229 3.217 3.249 0.049 4 0 "[ .]" 1
104 2 6 DA H1' 2 6 DA H4' 2.900 2.600 3.200 3.232 3.217 3.255 0.055 4 0 "[ .]" 1
105 1 7 DT H1' 1 7 DT H4' 3.000 2.550 3.450 2.974 2.932 3.037 . 0 0 "[ .]" 1
106 2 7 DT H1' 2 7 DT H4' 3.000 2.550 3.450 2.977 2.929 3.033 . 0 0 "[ .]" 1
107 1 8 DT H1' 1 8 DT H4' 2.900 2.450 3.350 3.107 3.100 3.121 . 0 0 "[ .]" 1
108 2 8 DT H1' 2 8 DT H4' 2.900 2.450 3.350 3.103 3.090 3.113 . 0 0 "[ .]" 1
109 1 9 DC H1' 1 9 DC H4' 2.860 2.560 3.160 2.889 2.838 2.960 . 0 0 "[ .]" 1
110 2 9 DC H1' 2 9 DC H4' 2.860 2.560 3.160 2.889 2.834 2.969 . 0 0 "[ .]" 1
111 1 10 DG H1' 1 10 DG H4' 3.100 2.800 3.400 3.173 3.130 3.208 . 0 0 "[ .]" 1
112 2 10 DG H1' 2 10 DG H4' 3.100 2.800 3.400 3.176 3.134 3.220 . 0 0 "[ .]" 1
113 1 11 DC H1' 1 11 DC H4' 2.860 2.460 3.260 2.884 2.856 2.964 . 0 0 "[ .]" 1
114 2 11 DC H1' 2 11 DC H4' 2.860 2.460 3.260 2.873 2.860 2.901 . 0 0 "[ .]" 1
115 1 12 DG H1' 1 12 DG H4' 2.900 2.600 3.200 3.008 2.956 3.128 . 0 0 "[ .]" 1
116 2 12 DG H1' 2 12 DG H4' 2.900 2.600 3.200 2.994 2.962 3.038 . 0 0 "[ .]" 1
117 1 2 DG H2'' 1 3 DC H5 3.000 2.550 3.450 3.484 3.473 3.511 0.061 3 0 "[ .]" 1
118 2 2 DG H2'' 2 3 DC H5 3.000 2.550 3.450 3.475 3.450 3.501 0.051 3 0 "[ .]" 1
119 1 2 DG H2' 1 3 DC H5 3.700 3.100 4.300 3.661 3.573 3.693 . 0 0 "[ .]" 1
120 2 2 DG H2' 2 3 DC H5 3.700 3.100 4.300 3.687 3.661 3.729 . 0 0 "[ .]" 1
121 1 8 DT H2'' 1 9 DC H5 3.200 2.750 3.650 3.643 3.525 3.685 0.035 2 0 "[ .]" 1
122 2 8 DT H2'' 2 9 DC H5 3.200 2.750 3.650 3.641 3.501 3.684 0.034 2 0 "[ .]" 1
123 1 8 DT H2' 1 9 DC H5 3.300 2.850 3.750 3.351 3.296 3.471 . 0 0 "[ .]" 1
124 2 8 DT H2' 2 9 DC H5 3.300 2.850 3.750 3.356 3.298 3.483 . 0 0 "[ .]" 1
125 1 10 DG H2'' 1 11 DC H5 3.100 2.500 3.700 3.708 3.602 3.742 0.042 4 0 "[ .]" 1
126 2 10 DG H2'' 2 11 DC H5 3.100 2.500 3.700 3.717 3.693 3.735 0.035 3 0 "[ .]" 1
127 1 1 DC H1' 1 2 DG H5' 3.300 2.700 3.900 3.120 3.069 3.229 . 0 0 "[ .]" 1
128 2 1 DC H1' 2 2 DG H5' 3.300 2.700 3.900 3.080 2.949 3.141 . 0 0 "[ .]" 1
129 1 3 DC H1' 1 4 DG H5' 3.520 2.920 4.120 2.990 2.932 3.032 . 0 0 "[ .]" 1
130 2 3 DC H1' 2 4 DG H5' 3.520 2.920 4.120 2.988 2.927 3.048 . 0 0 "[ .]" 1
131 1 4 DG H1' 1 5 DA H5' 3.120 2.520 3.720 2.558 2.464 2.630 0.056 4 0 "[ .]" 1
132 2 4 DG H1' 2 5 DA H5' 3.120 2.520 3.720 2.552 2.457 2.630 0.063 4 0 "[ .]" 1
133 1 5 DA H1' 1 6 DA H5' 3.020 2.420 3.620 2.862 2.732 3.056 . 0 0 "[ .]" 1
134 2 5 DA H1' 2 6 DA H5' 3.020 2.420 3.620 2.862 2.736 3.065 . 0 0 "[ .]" 1
135 1 6 DA H1' 1 7 DT H5' 2.900 2.300 3.500 2.654 2.616 2.670 . 0 0 "[ .]" 1
136 2 6 DA H1' 2 7 DT H5' 2.900 2.300 3.500 2.639 2.601 2.673 . 0 0 "[ .]" 1
137 1 8 DT H1' 1 9 DC H5' 3.020 2.420 3.620 3.068 2.968 3.258 . 0 0 "[ .]" 1
138 2 8 DT H1' 2 9 DC H5' 3.020 2.420 3.620 3.068 2.961 3.282 . 0 0 "[ .]" 1
139 1 9 DC H1' 1 10 DG H5' 3.430 2.830 4.030 2.982 2.808 3.291 0.022 4 0 "[ .]" 1
140 2 9 DC H1' 2 10 DG H5' 3.430 2.830 4.030 3.005 2.812 3.429 0.018 4 0 "[ .]" 1
141 1 10 DG H1' 1 11 DC H5' 3.130 2.530 3.730 2.551 2.519 2.594 0.011 3 0 "[ .]" 1
142 2 10 DG H1' 2 11 DC H5' 3.130 2.530 3.730 2.612 2.529 2.734 0.001 3 0 "[ .]" 1
143 1 6 DA H8 1 7 DT M7 2.570 2.270 2.870 2.909 2.868 3.009 0.139 4 0 "[ .]" 1
144 2 6 DA H8 2 7 DT M7 2.570 2.270 2.870 2.882 2.864 2.892 0.022 1 0 "[ .]" 1
145 1 7 DT H6 1 8 DT M7 2.590 2.290 2.890 2.933 2.925 2.938 0.048 1 0 "[ .]" 1
146 2 7 DT H6 2 8 DT M7 2.590 2.290 2.890 2.935 2.922 2.943 0.053 2 0 "[ .]" 1
147 1 6 DA H2'' 1 7 DT M7 2.630 2.330 2.930 2.722 2.654 2.770 . 0 0 "[ .]" 1
148 2 6 DA H2'' 2 7 DT M7 2.630 2.330 2.930 2.740 2.708 2.777 . 0 0 "[ .]" 1
149 1 6 DA H2' 1 7 DT M7 2.620 2.320 2.920 2.341 2.291 2.372 0.029 3 0 "[ .]" 1
150 2 6 DA H2' 2 7 DT M7 2.620 2.320 2.920 2.329 2.298 2.371 0.022 3 0 "[ .]" 1
151 1 7 DT H2'' 1 8 DT M7 2.630 2.330 2.930 3.036 3.015 3.051 0.121 2 0 "[ .]" 1
152 2 7 DT H2'' 2 8 DT M7 2.630 2.330 2.930 3.038 3.019 3.045 0.115 2 0 "[ .]" 1
153 1 7 DT H2' 1 8 DT M7 2.530 2.230 2.830 2.106 2.101 2.112 0.129 5 0 "[ .]" 1
154 2 7 DT H2' 2 8 DT M7 2.530 2.230 2.830 2.106 2.101 2.113 0.129 5 0 "[ .]" 1
155 1 7 DT M7 1 8 DT M7 2.600 . 3.200 2.875 2.854 2.898 . 0 0 "[ .]" 1
156 2 7 DT M7 2 8 DT M7 2.600 . 3.200 2.883 2.869 2.900 . 0 0 "[ .]" 1
157 1 7 DT H2'' 1 8 DT H6 2.400 . 2.850 2.419 2.410 2.428 . 0 0 "[ .]" 1
158 2 7 DT H2'' 2 8 DT H6 2.400 . 2.850 2.417 2.412 2.422 . 0 0 "[ .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 103
_Distance_constraint_stats_list.Viol_total 20.693
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0303
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0259
_Distance_constraint_stats_list.Viol_average_violations_only 0.0402
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 DC 0.032 0.014 2 0 "[ .]"
1 2 DG 0.616 0.092 5 0 "[ .]"
1 3 DC 0.448 0.066 2 0 "[ .]"
1 4 DG 0.521 0.090 4 0 "[ .]"
1 5 DA 0.230 0.068 4 0 "[ .]"
1 6 DA 0.232 0.090 4 0 "[ .]"
1 7 DT 0.177 0.085 4 0 "[ .]"
1 8 DT 0.201 0.068 4 0 "[ .]"
1 9 DC 0.541 0.083 4 0 "[ .]"
1 10 DG 0.478 0.078 2 0 "[ .]"
1 11 DC 0.574 0.100 4 0 "[ .]"
1 12 DG 0.089 0.063 2 0 "[ .]"
2 1 DC 0.089 0.063 2 0 "[ .]"
2 2 DG 0.574 0.100 4 0 "[ .]"
2 3 DC 0.478 0.078 2 0 "[ .]"
2 4 DG 0.541 0.083 4 0 "[ .]"
2 5 DA 0.201 0.068 4 0 "[ .]"
2 6 DA 0.177 0.085 4 0 "[ .]"
2 7 DT 0.232 0.090 4 0 "[ .]"
2 8 DT 0.230 0.068 4 0 "[ .]"
2 9 DC 0.521 0.090 4 0 "[ .]"
2 10 DG 0.448 0.066 2 0 "[ .]"
2 11 DC 0.616 0.092 5 0 "[ .]"
2 12 DG 0.032 0.014 2 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 DC N4 2 12 DG O6 2.900 2.650 3.150 2.702 2.663 2.751 . 0 0 "[ .]" 2
2 1 1 DC N3 2 12 DG H1 1.850 . 1.950 1.883 1.739 1.964 0.014 2 0 "[ .]" 2
3 1 1 DC O2 2 12 DG N2 2.900 2.650 3.150 2.777 2.707 2.824 . 0 0 "[ .]" 2
4 1 2 DG O6 2 11 DC N4 2.900 2.650 3.150 2.738 2.636 2.783 0.014 3 0 "[ .]" 2
5 1 2 DG H1 2 11 DC N3 1.850 . 1.950 1.704 1.680 1.720 0.070 3 0 "[ .]" 2
6 1 2 DG N2 2 11 DC O2 2.900 2.650 3.150 2.575 2.558 2.608 0.092 5 0 "[ .]" 2
7 1 3 DC N4 2 10 DG O6 2.900 2.650 3.150 2.663 2.610 2.764 0.040 3 0 "[ .]" 2
8 1 3 DC N3 2 10 DG H1 1.850 . 1.950 1.702 1.684 1.749 0.066 2 0 "[ .]" 2
9 1 3 DC O2 2 10 DG N2 2.900 2.650 3.150 2.641 2.590 2.761 0.060 4 0 "[ .]" 2
10 1 4 DG O6 2 9 DC N4 2.900 2.650 3.150 2.644 2.638 2.653 0.012 1 0 "[ .]" 2
11 1 4 DG H1 2 9 DC N3 1.850 . 1.950 1.678 1.660 1.688 0.090 4 0 "[ .]" 2
12 1 4 DG N2 2 9 DC O2 2.900 2.650 3.150 2.625 2.601 2.643 0.049 3 0 "[ .]" 2
13 1 5 DA N6 2 8 DT O4 2.900 2.650 3.150 3.000 2.859 3.200 0.050 4 0 "[ .]" 2
14 1 5 DA N1 2 8 DT H3 1.850 . 1.950 1.720 1.682 1.743 0.068 4 0 "[ .]" 2
15 1 6 DA N6 2 7 DT O4 2.900 2.650 3.150 3.034 2.900 3.182 0.032 4 0 "[ .]" 2
16 1 6 DA N1 2 7 DT H3 1.850 . 1.950 1.759 1.660 1.833 0.090 4 0 "[ .]" 2
17 1 7 DT O4 2 6 DA N6 2.900 2.650 3.150 3.017 2.892 3.169 0.019 4 0 "[ .]" 2
18 1 7 DT H3 2 6 DA N1 1.850 . 1.950 1.761 1.665 1.826 0.085 4 0 "[ .]" 2
19 1 8 DT O4 2 5 DA N6 2.900 2.650 3.150 2.998 2.863 3.197 0.047 4 0 "[ .]" 2
20 1 8 DT H3 2 5 DA N1 1.850 . 1.950 1.721 1.682 1.743 0.068 4 0 "[ .]" 2
21 1 9 DC N4 2 4 DG O6 2.900 2.650 3.150 2.638 2.629 2.648 0.021 4 0 "[ .]" 2
22 1 9 DC N3 2 4 DG H1 1.850 . 1.950 1.675 1.667 1.686 0.083 4 0 "[ .]" 2
23 1 9 DC O2 2 4 DG N2 2.900 2.650 3.150 2.629 2.598 2.644 0.052 3 0 "[ .]" 2
24 1 10 DG O6 2 3 DC N4 2.900 2.650 3.150 2.645 2.609 2.689 0.041 3 0 "[ .]" 2
25 1 10 DG H1 2 3 DC N3 1.850 . 1.950 1.694 1.672 1.736 0.078 2 0 "[ .]" 2
26 1 10 DG N2 2 3 DC O2 2.900 2.650 3.150 2.640 2.606 2.737 0.044 2 0 "[ .]" 2
27 1 11 DC N4 2 2 DG O6 2.900 2.650 3.150 2.789 2.657 2.889 . 0 0 "[ .]" 2
28 1 11 DC N3 2 2 DG H1 1.850 . 1.950 1.720 1.687 1.745 0.063 3 0 "[ .]" 2
29 1 11 DC O2 2 2 DG N2 2.900 2.650 3.150 2.565 2.550 2.606 0.100 4 0 "[ .]" 2
30 1 12 DG O6 2 1 DC N4 2.900 2.650 3.150 2.716 2.587 2.775 0.063 2 0 "[ .]" 2
31 1 12 DG H1 2 1 DC N3 1.850 . 1.950 1.896 1.778 1.960 0.010 5 0 "[ .]" 2
32 1 12 DG N2 2 1 DC O2 2.900 2.650 3.150 2.799 2.726 2.909 . 0 0 "[ .]" 2
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 9:26:08 PM GMT (wattos1)