NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
404496 |
1x30   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1x30
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 132
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 5.935
_Distance_constraint_stats_list.Viol_max 0.271
_Distance_constraint_stats_list.Viol_rms 0.0702
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0450
_Distance_constraint_stats_list.Viol_average_violations_only 0.1099
_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 0.472 0.222 1 0 "[ ]"
1 2 DA 0.537 0.222 1 0 "[ ]"
1 3 DC 0.217 0.106 1 0 "[ ]"
1 4 DT 0.208 0.099 1 0 "[ ]"
1 5 DG 0.286 0.130 1 0 "[ ]"
1 6 DT 0.534 0.183 1 0 "[ ]"
1 7 DG 0.202 0.096 1 0 "[ ]"
1 8 DC 0.371 0.134 1 0 "[ ]"
1 9 DA 0.540 0.244 1 0 "[ ]"
1 10 DG 0.647 0.244 1 0 "[ ]"
1 11 DT 0.188 0.188 1 0 "[ ]"
1 12 DC 0.188 0.188 1 0 "[ ]"
2 1 DG 0.446 0.212 1 0 "[ ]"
2 2 DA 0.549 0.212 1 0 "[ ]"
2 3 DC 0.279 0.145 1 0 "[ ]"
2 4 DT 0.201 0.110 1 0 "[ ]"
2 5 DG 0.300 0.132 1 0 "[ ]"
2 6 DT 0.544 0.182 1 0 "[ ]"
2 7 DG 0.199 0.097 1 0 "[ ]"
2 8 DC 0.368 0.131 1 0 "[ ]"
2 9 DA 0.508 0.216 1 0 "[ ]"
2 10 DG 0.619 0.271 1 0 "[ ]"
2 11 DT 0.209 0.209 1 0 "[ ]"
2 12 DC 0.209 0.209 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 2 DA H1' 1 3 DC H6 3.500 3.280 3.720 3.188 3.188 3.188 0.092 1 0 "[ ]" 1
2 1 3 DC H1' 1 4 DT H6 3.600 3.380 3.820 3.361 3.361 3.361 0.019 1 0 "[ ]" 1
3 1 6 DT H1' 1 7 DG H8 3.710 3.490 3.930 3.419 3.419 3.419 0.071 1 0 "[ ]" 1
4 1 8 DC H1' 1 9 DA H8 4.070 3.840 4.300 3.753 3.753 3.753 0.087 1 0 "[ ]" 1
5 1 1 DG H1' 1 2 DA H8 4.150 3.930 4.370 3.766 3.766 3.766 0.164 1 0 "[ ]" 1
6 1 5 DG H1' 1 6 DT H6 4.010 3.790 4.230 3.660 3.660 3.660 0.130 1 0 "[ ]" 1
7 1 9 DA H1' 1 10 DG H8 3.890 3.670 4.110 3.426 3.426 3.426 0.244 1 0 "[ ]" 1
8 1 11 DT H1' 1 12 DC H6 4.550 4.310 4.790 4.122 4.122 4.122 0.188 1 0 "[ ]" 1
9 1 4 DT H1' 1 5 DG H8 3.820 3.600 4.040 3.501 3.501 3.501 0.099 1 0 "[ ]" 1
10 1 7 DG H1' 1 8 DC H6 3.730 3.510 3.950 3.414 3.414 3.414 0.096 1 0 "[ ]" 1
11 2 2 DA H1' 2 3 DC H6 3.500 3.280 3.720 3.135 3.135 3.135 0.145 1 0 "[ ]" 1
12 2 3 DC H1' 2 4 DT H6 3.600 3.380 3.820 3.415 3.415 3.415 . 0 0 "[ ]" 1
13 2 6 DT H1' 2 7 DG H8 3.710 3.490 3.930 3.420 3.420 3.420 0.070 1 0 "[ ]" 1
14 2 8 DC H1' 2 9 DA H8 4.070 3.840 4.300 3.757 3.757 3.757 0.083 1 0 "[ ]" 1
15 2 1 DG H1' 2 2 DA H8 4.150 3.930 4.370 3.787 3.787 3.787 0.143 1 0 "[ ]" 1
16 2 5 DG H1' 2 6 DT H6 4.010 3.790 4.230 3.658 3.658 3.658 0.132 1 0 "[ ]" 1
17 2 9 DA H1' 2 10 DG H8 3.890 3.670 4.110 3.460 3.460 3.460 0.210 1 0 "[ ]" 1
18 2 11 DT H1' 2 12 DC H6 4.550 4.310 4.790 4.101 4.101 4.101 0.209 1 0 "[ ]" 1
19 2 4 DT H1' 2 5 DG H8 3.820 3.600 4.040 3.490 3.490 3.490 0.110 1 0 "[ ]" 1
20 2 7 DG H1' 2 8 DC H6 3.730 3.510 3.950 3.413 3.413 3.413 0.097 1 0 "[ ]" 1
21 1 8 DC H2' 1 9 DA H8 3.570 3.360 3.780 3.471 3.471 3.471 . 0 0 "[ ]" 1
22 1 10 DG H2' 1 11 DT H6 2.780 2.570 2.810 2.680 2.680 2.680 . 0 0 "[ ]" 1
23 1 1 DG H2' 1 2 DA H8 4.380 4.160 4.600 3.938 3.938 3.938 0.222 1 0 "[ ]" 1
24 1 6 DT H2' 1 7 DG H8 3.790 3.580 4.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
25 1 9 DA H2' 1 10 DG H8 3.920 3.710 4.130 4.044 4.044 4.044 . 0 0 "[ ]" 1
26 1 11 DT H2' 1 12 DC H6 4.090 3.870 4.310 4.199 4.199 4.199 . 0 0 "[ ]" 1
27 1 2 DA H2' 1 3 DC H6 3.540 3.320 3.760 3.385 3.385 3.385 . 0 0 "[ ]" 1
28 1 4 DT H2' 1 5 DG H8 3.470 3.250 3.690 3.393 3.393 3.393 . 0 0 "[ ]" 1
29 1 5 DG H2' 1 6 DT H6 3.850 3.640 4.060 3.609 3.609 3.609 0.031 1 0 "[ ]" 1
30 2 8 DC H2' 2 9 DA H8 3.570 3.360 3.780 3.543 3.543 3.543 . 0 0 "[ ]" 1
31 2 10 DG H2' 2 11 DT H6 2.780 2.570 2.810 2.787 2.787 2.787 . 0 0 "[ ]" 1
32 2 1 DG H2' 2 2 DA H8 4.380 4.160 4.600 3.948 3.948 3.948 0.212 1 0 "[ ]" 1
33 2 6 DT H2' 2 7 DG H8 3.790 3.580 4.000 3.952 3.952 3.952 . 0 0 "[ ]" 1
34 2 9 DA H2' 2 10 DG H8 3.920 3.710 4.130 4.044 4.044 4.044 . 0 0 "[ ]" 1
35 2 11 DT H2' 2 12 DC H6 4.090 3.870 4.310 4.189 4.189 4.189 . 0 0 "[ ]" 1
36 2 2 DA H2' 2 3 DC H6 3.540 3.320 3.760 3.404 3.404 3.404 . 0 0 "[ ]" 1
37 2 4 DT H2' 2 5 DG H8 3.470 3.250 3.690 3.361 3.361 3.361 . 0 0 "[ ]" 1
38 2 5 DG H2' 2 6 DT H6 3.850 3.640 4.060 3.607 3.607 3.607 0.033 1 0 "[ ]" 1
39 1 2 DA H1' 1 2 DA H8 3.850 3.620 4.080 3.841 3.841 3.841 . 0 0 "[ ]" 1
40 1 4 DT H1' 1 4 DT H6 3.380 3.160 3.600 3.690 3.690 3.690 0.090 1 0 "[ ]" 1
41 1 11 DT H1' 1 11 DT H6 3.850 3.630 4.070 3.699 3.699 3.699 . 0 0 "[ ]" 1
42 1 6 DT H1' 1 6 DT H6 4.160 3.930 4.390 3.747 3.747 3.747 0.183 1 0 "[ ]" 1
43 1 9 DA H1' 1 9 DA H8 3.680 3.460 3.900 3.851 3.851 3.851 . 0 0 "[ ]" 1
44 1 10 DG H1' 1 10 DG H8 3.380 2.810 3.950 3.837 3.837 3.837 . 0 0 "[ ]" 1
45 1 3 DC H1' 1 3 DC H6 3.800 3.580 4.020 3.727 3.727 3.727 . 0 0 "[ ]" 1
46 2 2 DA H1' 2 2 DA H8 3.850 3.620 4.080 3.824 3.824 3.824 . 0 0 "[ ]" 1
47 2 4 DT H1' 2 4 DT H6 3.380 3.160 3.600 3.692 3.692 3.692 0.092 1 0 "[ ]" 1
48 2 11 DT H1' 2 11 DT H6 3.850 3.630 4.070 3.703 3.703 3.703 . 0 0 "[ ]" 1
49 2 6 DT H1' 2 6 DT H6 4.160 3.930 4.390 3.748 3.748 3.748 0.182 1 0 "[ ]" 1
50 2 9 DA H1' 2 9 DA H8 3.680 3.460 3.900 3.856 3.856 3.856 . 0 0 "[ ]" 1
51 2 10 DG H1' 2 10 DG H8 3.380 2.810 3.950 3.857 3.857 3.857 . 0 0 "[ ]" 1
52 2 3 DC H1' 2 3 DC H6 3.800 3.580 4.020 3.714 3.714 3.714 . 0 0 "[ ]" 1
53 1 8 DC H2'' 1 9 DA H8 2.430 2.220 2.640 2.486 2.486 2.486 . 0 0 "[ ]" 1
54 1 7 DG H2'' 1 8 DC H6 2.210 . 2.280 2.191 2.191 2.191 . 0 0 "[ ]" 1
55 1 6 DT H2'' 1 7 DG H8 2.740 2.530 2.950 2.688 2.688 2.688 . 0 0 "[ ]" 1
56 1 9 DA H2'' 1 10 DG H8 2.560 2.350 2.770 2.426 2.426 2.426 . 0 0 "[ ]" 1
57 1 2 DA H2'' 1 3 DC H6 2.250 2.040 2.460 2.161 2.161 2.161 . 0 0 "[ ]" 1
58 1 5 DG H2'' 1 6 DT H6 2.440 2.230 2.650 2.320 2.320 2.320 . 0 0 "[ ]" 1
59 2 8 DC H2'' 2 9 DA H8 2.430 2.220 2.640 2.586 2.586 2.586 . 0 0 "[ ]" 1
60 2 7 DG H2'' 2 8 DC H6 2.210 . 2.280 2.242 2.242 2.242 . 0 0 "[ ]" 1
61 2 6 DT H2'' 2 7 DG H8 2.740 2.530 2.950 2.705 2.705 2.705 . 0 0 "[ ]" 1
62 2 9 DA H2'' 2 10 DG H8 2.560 2.350 2.770 2.567 2.567 2.567 . 0 0 "[ ]" 1
63 2 2 DA H2'' 2 3 DC H6 2.250 2.040 2.460 2.075 2.075 2.075 . 0 0 "[ ]" 1
64 2 5 DG H2'' 2 6 DT H6 2.440 2.230 2.650 2.308 2.308 2.308 . 0 0 "[ ]" 1
65 1 4 DT H2' 1 4 DT H6 2.190 . 2.400 2.165 2.165 2.165 . 0 0 "[ ]" 1
66 1 8 DC H2' 1 8 DC H6 2.720 2.510 2.930 2.376 2.376 2.376 0.134 1 0 "[ ]" 1
67 1 9 DA H2' 1 9 DA H8 2.360 2.150 2.570 2.200 2.200 2.200 . 0 0 "[ ]" 1
68 1 1 DG H2' 1 1 DG H8 2.340 2.130 2.550 2.361 2.361 2.361 . 0 0 "[ ]" 1
69 1 10 DG H2' 1 10 DG H8 2.710 2.500 2.920 2.382 2.382 2.382 0.118 1 0 "[ ]" 1
70 1 3 DC H2' 1 3 DC H6 2.510 2.300 2.720 2.194 2.194 2.194 0.106 1 0 "[ ]" 1
71 2 4 DT H2' 2 4 DT H6 2.190 . 2.400 2.114 2.114 2.114 . 0 0 "[ ]" 1
72 2 8 DC H2' 2 8 DC H6 2.720 2.510 2.930 2.379 2.379 2.379 0.131 1 0 "[ ]" 1
73 2 9 DA H2' 2 9 DA H8 2.360 2.150 2.570 2.226 2.226 2.226 . 0 0 "[ ]" 1
74 2 1 DG H2' 2 1 DG H8 2.340 2.130 2.550 2.346 2.346 2.346 . 0 0 "[ ]" 1
75 2 10 DG H2' 2 10 DG H8 2.710 2.500 2.920 2.406 2.406 2.406 0.094 1 0 "[ ]" 1
76 2 3 DC H2' 2 3 DC H6 2.510 2.300 2.720 2.166 2.166 2.166 0.134 1 0 "[ ]" 1
77 1 2 DA H2'' 1 2 DA H8 3.360 3.150 3.570 3.628 3.628 3.628 0.058 1 0 "[ ]" 1
78 1 6 DT H2'' 1 6 DT H6 4.070 3.860 4.280 3.742 3.742 3.742 0.118 1 0 "[ ]" 1
79 1 9 DA H2'' 1 9 DA H8 3.150 2.940 3.360 3.569 3.569 3.569 0.209 1 0 "[ ]" 1
80 1 5 DG H2'' 1 5 DG H8 3.950 3.740 4.160 3.804 3.804 3.804 . 0 0 "[ ]" 1
81 1 1 DG H2'' 1 1 DG H8 3.670 3.460 3.880 3.750 3.750 3.750 . 0 0 "[ ]" 1
82 1 10 DG H2'' 1 10 DG H8 4.170 3.960 4.380 3.913 3.913 3.913 0.047 1 0 "[ ]" 1
83 1 3 DC H2'' 1 3 DC H6 3.470 3.260 3.680 3.635 3.635 3.635 . 0 0 "[ ]" 1
84 2 2 DA H2'' 2 2 DA H8 3.360 3.150 3.570 3.619 3.619 3.619 0.049 1 0 "[ ]" 1
85 2 6 DT H2'' 2 6 DT H6 4.070 3.860 4.280 3.732 3.732 3.732 0.128 1 0 "[ ]" 1
86 2 9 DA H2'' 2 9 DA H8 3.150 2.940 3.360 3.576 3.576 3.576 0.216 1 0 "[ ]" 1
87 2 5 DG H2'' 2 5 DG H8 3.950 3.740 4.160 3.783 3.783 3.783 . 0 0 "[ ]" 1
88 2 1 DG H2'' 2 1 DG H8 3.670 3.460 3.880 3.740 3.740 3.740 . 0 0 "[ ]" 1
89 2 10 DG H2'' 2 10 DG H8 4.170 3.960 4.380 3.915 3.915 3.915 0.045 1 0 "[ ]" 1
90 2 3 DC H2'' 2 3 DC H6 3.470 3.260 3.680 3.614 3.614 3.614 . 0 0 "[ ]" 1
91 1 2 DA H1' 1 2 DA H2' 2.950 2.740 3.160 3.033 3.033 3.033 . 0 0 "[ ]" 1
92 1 6 DT H1' 1 6 DT H2' 3.140 2.930 3.350 3.057 3.057 3.057 . 0 0 "[ ]" 1
93 1 8 DC H1' 1 8 DC H2' 2.910 2.700 3.120 3.053 3.053 3.053 . 0 0 "[ ]" 1
94 1 7 DG H1' 1 7 DG H2' 2.840 2.630 3.050 3.058 3.058 3.058 0.008 1 0 "[ ]" 1
95 1 9 DA H1' 1 9 DA H2' 3.080 2.870 3.290 3.061 3.061 3.061 . 0 0 "[ ]" 1
96 1 5 DG H1' 1 5 DG H2' 3.300 3.090 3.510 3.064 3.064 3.064 0.026 1 0 "[ ]" 1
97 1 11 DT H1' 1 11 DT H2' 3.130 2.920 3.340 3.037 3.037 3.037 . 0 0 "[ ]" 1
98 1 10 DG H1' 1 10 DG H2' 2.480 2.270 2.690 2.928 2.928 2.928 0.238 1 0 "[ ]" 1
99 1 3 DC H1' 1 3 DC H2' 3.060 2.850 3.270 3.049 3.049 3.049 . 0 0 "[ ]" 1
100 1 4 DT H1' 1 4 DT H2' 2.930 2.720 3.140 3.049 3.049 3.049 . 0 0 "[ ]" 1
101 1 1 DG H1' 1 1 DG H2' 3.340 3.130 3.550 3.044 3.044 3.044 0.086 1 0 "[ ]" 1
102 2 2 DA H1' 2 2 DA H2' 2.950 2.740 3.160 3.017 3.017 3.017 . 0 0 "[ ]" 1
103 2 6 DT H1' 2 6 DT H2' 3.140 2.930 3.350 3.056 3.056 3.056 . 0 0 "[ ]" 1
104 2 8 DC H1' 2 8 DC H2' 2.910 2.700 3.120 3.053 3.053 3.053 . 0 0 "[ ]" 1
105 2 7 DG H1' 2 7 DG H2' 2.840 2.630 3.050 3.056 3.056 3.056 0.006 1 0 "[ ]" 1
106 2 9 DA H1' 2 9 DA H2' 3.080 2.870 3.290 3.064 3.064 3.064 . 0 0 "[ ]" 1
107 2 5 DG H1' 2 5 DG H2' 3.300 3.090 3.510 3.064 3.064 3.064 0.026 1 0 "[ ]" 1
108 2 11 DT H1' 2 11 DT H2' 3.130 2.920 3.340 3.039 3.039 3.039 . 0 0 "[ ]" 1
109 2 10 DG H1' 2 10 DG H2' 2.480 2.270 2.690 2.961 2.961 2.961 0.271 1 0 "[ ]" 1
110 2 3 DC H1' 2 3 DC H2' 3.060 2.850 3.270 3.036 3.036 3.036 . 0 0 "[ ]" 1
111 2 4 DT H1' 2 4 DT H2' 2.930 2.720 3.140 3.049 3.049 3.049 . 0 0 "[ ]" 1
112 2 1 DG H1' 2 1 DG H2' 3.340 3.130 3.550 3.039 3.039 3.039 0.091 1 0 "[ ]" 1
113 1 2 DA H1' 1 2 DA H2'' 2.320 2.110 2.530 2.337 2.337 2.337 . 0 0 "[ ]" 1
114 1 6 DT H1' 1 6 DT H2'' 2.290 2.080 2.500 2.363 2.363 2.363 . 0 0 "[ ]" 1
115 1 8 DC H1' 1 8 DC H2'' 2.090 . 2.300 2.355 2.355 2.355 0.055 1 0 "[ ]" 1
116 1 7 DG H1' 1 7 DG H2'' 2.140 . 2.350 2.378 2.378 2.378 0.028 1 0 "[ ]" 1
117 1 9 DA H1' 1 9 DA H2'' 2.410 2.200 2.620 2.399 2.399 2.399 . 0 0 "[ ]" 1
118 1 5 DG H1' 1 5 DG H2'' 2.500 2.290 2.710 2.404 2.404 2.404 . 0 0 "[ ]" 1
119 1 11 DT H1' 1 11 DT H2'' 2.310 2.100 2.520 2.344 2.344 2.344 . 0 0 "[ ]" 1
120 1 10 DG H1' 1 10 DG H2'' 2.300 2.090 2.510 2.215 2.215 2.215 . 0 0 "[ ]" 1
121 1 4 DT H1' 1 4 DT H2'' 2.160 . 2.370 2.370 2.370 2.370 0.000 1 0 "[ ]" 1
122 1 1 DG H1' 1 1 DG H2'' 2.300 2.090 2.510 2.385 2.385 2.385 . 0 0 "[ ]" 1
123 2 2 DA H1' 2 2 DA H2'' 2.320 2.110 2.530 2.326 2.326 2.326 . 0 0 "[ ]" 1
124 2 6 DT H1' 2 6 DT H2'' 2.290 2.080 2.500 2.364 2.364 2.364 . 0 0 "[ ]" 1
125 2 8 DC H1' 2 8 DC H2'' 2.090 . 2.300 2.357 2.357 2.357 0.057 1 0 "[ ]" 1
126 2 7 DG H1' 2 7 DG H2'' 2.140 . 2.350 2.376 2.376 2.376 0.026 1 0 "[ ]" 1
127 2 9 DA H1' 2 9 DA H2'' 2.410 2.200 2.620 2.410 2.410 2.410 . 0 0 "[ ]" 1
128 2 5 DG H1' 2 5 DG H2'' 2.500 2.290 2.710 2.403 2.403 2.403 . 0 0 "[ ]" 1
129 2 11 DT H1' 2 11 DT H2'' 2.310 2.100 2.520 2.350 2.350 2.350 . 0 0 "[ ]" 1
130 2 10 DG H1' 2 10 DG H2'' 2.300 2.090 2.510 2.231 2.231 2.231 . 0 0 "[ ]" 1
131 2 4 DT H1' 2 4 DT H2'' 2.160 . 2.370 2.363 2.363 2.363 . 0 0 "[ ]" 1
132 2 1 DG H1' 2 1 DG H2'' 2.300 2.090 2.510 2.382 2.382 2.382 . 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 30
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.297
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0316
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.0494
_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 DG 0.000 0.000 . 0 "[ ]"
1 2 DA 0.000 0.000 . 0 "[ ]"
1 3 DC 0.000 0.000 . 0 "[ ]"
1 4 DT 0.015 0.015 1 0 "[ ]"
1 5 DG 0.004 0.004 1 0 "[ ]"
1 6 DT 0.124 0.124 1 0 "[ ]"
1 7 DG 0.122 0.122 1 0 "[ ]"
1 8 DC 0.005 0.005 1 0 "[ ]"
1 9 DA 0.026 0.026 1 0 "[ ]"
1 10 DG 0.000 0.000 . 0 "[ ]"
1 11 DT 0.000 0.000 . 0 "[ ]"
1 12 DC 0.000 0.000 . 0 "[ ]"
2 1 DG 0.000 0.000 . 0 "[ ]"
2 2 DA 0.000 0.000 . 0 "[ ]"
2 3 DC 0.000 0.000 . 0 "[ ]"
2 4 DT 0.026 0.026 1 0 "[ ]"
2 5 DG 0.005 0.005 1 0 "[ ]"
2 6 DT 0.122 0.122 1 0 "[ ]"
2 7 DG 0.124 0.124 1 0 "[ ]"
2 8 DC 0.004 0.004 1 0 "[ ]"
2 9 DA 0.015 0.015 1 0 "[ ]"
2 10 DG 0.000 0.000 . 0 "[ ]"
2 11 DT 0.000 0.000 . 0 "[ ]"
2 12 DC 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 O6 2 12 DC N4 2.900 2.650 3.150 3.047 3.047 3.047 . 0 0 "[ ]" 2
2 1 1 DG H1 2 12 DC N3 1.850 . 1.950 1.944 1.944 1.944 . 0 0 "[ ]" 2
3 1 1 DG N2 2 12 DC O2 2.900 2.650 3.150 2.707 2.707 2.707 . 0 0 "[ ]" 2
4 1 2 DA N6 2 11 DT O4 2.900 2.650 3.150 2.791 2.791 2.791 . 0 0 "[ ]" 2
5 1 2 DA N1 2 11 DT H3 1.850 . 1.950 1.928 1.928 1.928 . 0 0 "[ ]" 2
6 1 3 DC N4 2 10 DG O6 2.900 2.650 3.150 2.871 2.871 2.871 . 0 0 "[ ]" 2
7 1 3 DC N3 2 10 DG H1 1.850 . 1.950 1.908 1.908 1.908 . 0 0 "[ ]" 2
8 1 3 DC O2 2 10 DG N2 2.900 2.650 3.150 2.801 2.801 2.801 . 0 0 "[ ]" 2
9 1 4 DT O4 2 9 DA N6 2.900 2.650 3.150 2.782 2.782 2.782 . 0 0 "[ ]" 2
10 1 4 DT H3 2 9 DA N1 1.850 . 1.950 1.735 1.735 1.735 0.015 1 0 "[ ]" 2
11 1 5 DG O6 2 8 DC N4 2.900 2.650 3.150 2.950 2.950 2.950 . 0 0 "[ ]" 2
12 1 5 DG H1 2 8 DC N3 1.850 . 1.950 1.954 1.954 1.954 0.004 1 0 "[ ]" 2
13 1 5 DG N2 2 8 DC O2 2.900 2.650 3.150 2.827 2.827 2.827 . 0 0 "[ ]" 2
14 1 6 DT H3 2 7 DG O6 1.700 . 1.950 2.074 2.074 2.074 0.124 1 0 "[ ]" 2
15 1 6 DT O2 2 7 DG H1 1.700 . 1.950 1.894 1.894 1.894 . 0 0 "[ ]" 2
16 1 7 DG O6 2 6 DT H3 1.700 . 1.950 2.072 2.072 2.072 0.122 1 0 "[ ]" 2
17 1 7 DG H1 2 6 DT O2 1.700 . 1.950 1.915 1.915 1.915 . 0 0 "[ ]" 2
18 1 8 DC N4 2 5 DG O6 2.900 2.650 3.150 2.938 2.938 2.938 . 0 0 "[ ]" 2
19 1 8 DC N3 2 5 DG H1 1.850 . 1.950 1.955 1.955 1.955 0.005 1 0 "[ ]" 2
20 1 8 DC O2 2 5 DG N2 2.900 2.650 3.150 2.824 2.824 2.824 . 0 0 "[ ]" 2
21 1 9 DA N6 2 4 DT O4 2.900 2.650 3.150 2.833 2.833 2.833 . 0 0 "[ ]" 2
22 1 9 DA N1 2 4 DT H3 1.850 . 1.950 1.724 1.724 1.724 0.026 1 0 "[ ]" 2
23 1 10 DG O6 2 3 DC N4 2.900 2.650 3.150 2.890 2.890 2.890 . 0 0 "[ ]" 2
24 1 10 DG H1 2 3 DC N3 1.850 . 1.950 1.889 1.889 1.889 . 0 0 "[ ]" 2
25 1 10 DG N2 2 3 DC O2 2.900 2.650 3.150 2.764 2.764 2.764 . 0 0 "[ ]" 2
26 1 11 DT O4 2 2 DA N6 2.900 2.650 3.150 2.735 2.735 2.735 . 0 0 "[ ]" 2
27 1 11 DT H3 2 2 DA N1 1.850 . 1.950 1.877 1.877 1.877 . 0 0 "[ ]" 2
28 1 12 DC N4 2 1 DG O6 2.900 2.650 3.150 3.012 3.012 3.012 . 0 0 "[ ]" 2
29 1 12 DC N3 2 1 DG H1 1.850 . 1.950 1.933 1.933 1.933 . 0 0 "[ ]" 2
30 1 12 DC O2 2 1 DG N2 2.900 2.650 3.150 2.702 2.702 2.702 . 0 0 "[ ]" 2
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