NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379409 |
1hz0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hz0
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 222
_Distance_constraint_stats_list.Viol_count 461
_Distance_constraint_stats_list.Viol_total 929.883
_Distance_constraint_stats_list.Viol_max 4.587
_Distance_constraint_stats_list.Viol_rms 0.3924
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1164
_Distance_constraint_stats_list.Viol_average_violations_only 0.3362
_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 5.054 0.395 1 0 "[ . ]"
1 2 DC 7.222 0.596 1 1 "[+ . ]"
1 3 DA 6.304 0.596 1 1 "[+ . ]"
1 4 DT 3.996 0.343 5 0 "[ . ]"
1 5 DC 30.352 4.587 1 6 [+****-]
1 6 DG 3.055 0.497 6 0 "[ . ]"
1 7 DC 29.934 4.587 1 6 [+****-]
1 8 DT 3.101 0.477 1 0 "[ . ]"
1 9 DA 12.889 0.658 1 6 [+****-]
1 10 DC 10.436 0.658 1 6 [+****-]
1 11 DC 3.539 0.370 1 0 "[ . ]"
2 1 DG 1.238 0.247 1 0 "[ . ]"
2 2 DG 4.557 0.381 1 0 "[ . ]"
2 3 DT 6.777 0.526 1 1 "[+ . ]"
2 4 DA 5.069 0.704 1 1 "[+ . ]"
2 5 DG 29.682 2.278 1 6 [+*****]
2 6 DC 8.384 0.722 1 2 "[+ .-]"
2 7 DG 31.027 2.566 6 6 [-****+]
2 8 DA 6.391 0.388 1 0 "[ . ]"
2 9 DT 8.485 0.778 1 6 [+***-*]
2 10 DG 5.625 0.778 1 6 [+***-*]
2 11 DG 4.398 0.395 6 0 "[ . ]"
3 1 PIQ 50.428 2.566 6 6 [*****+]
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 2 7 DG Q5' 3 1 PIQ H2' 4.500 3.150 5.850 3.729 3.432 3.820 . 0 0 "[ . ]" 1
2 2 7 DG Q5' 3 1 PIQ H6' 4.500 3.150 5.850 5.907 5.425 6.200 0.350 5 0 "[ . ]" 1
3 2 7 DG H1' 3 1 PIQ H2' 4.500 3.150 5.850 4.525 3.572 5.977 0.127 6 0 "[ . ]" 1
4 2 7 DG H1' 3 1 PIQ H6' 4.500 3.150 5.850 7.514 6.995 8.416 2.566 6 6 [*-***+] 1
5 2 7 DG H4' 3 1 PIQ H2' 4.500 3.150 5.850 4.293 3.563 5.070 . 0 0 "[ . ]" 1
6 2 7 DG H4' 3 1 PIQ H6' 4.500 3.150 5.850 7.739 7.341 8.361 2.511 5 6 [***-+*] 1
7 2 6 DC H4' 3 1 PIQ H2' 4.500 3.150 5.850 5.100 4.426 5.544 . 0 0 "[ . ]" 1
8 2 6 DC H4' 3 1 PIQ H6' 4.500 3.150 5.850 3.247 2.613 3.793 0.537 6 1 "[ .+]" 1
9 2 5 DG H1' 3 1 PIQ H2' 4.500 3.150 5.850 7.499 7.067 7.994 2.144 1 6 [+****-] 1
10 2 5 DG H1' 3 1 PIQ H6' 4.500 3.150 5.850 3.426 2.827 3.971 0.323 5 0 "[ . ]" 1
11 2 5 DG H1' 3 1 PIQ H3' 4.500 3.150 5.850 7.660 7.421 8.128 2.278 1 6 [+****-] 1
12 2 5 DG H1' 3 1 PIQ H5' 4.500 3.150 5.850 3.788 3.623 4.240 . 0 0 "[ . ]" 1
13 2 5 DG H1' 3 1 PIQ H4' 4.750 3.800 5.700 6.148 6.036 6.572 0.872 1 1 "[+ . ]" 1
14 2 7 DG H1' 3 1 PIQ H7 3.890 3.110 4.670 4.714 3.878 5.688 1.018 5 2 "[ +-]" 1
15 2 5 DG H1' 3 1 PIQ H5 4.250 3.400 5.100 4.776 3.914 5.480 0.380 2 0 "[ . ]" 1
16 1 1 DC H1' 1 1 DC H6 3.400 2.720 4.080 3.651 3.645 3.655 . 0 0 "[ . ]" 1
17 1 2 DC H1' 1 2 DC H6 3.400 2.720 4.080 3.649 3.644 3.653 . 0 0 "[ . ]" 1
18 1 3 DA H1' 1 3 DA H8 3.700 2.960 4.440 3.857 3.854 3.859 . 0 0 "[ . ]" 1
19 1 4 DT H1' 1 4 DT H6 3.590 2.870 4.310 3.648 3.643 3.651 . 0 0 "[ . ]" 1
20 1 5 DC H1' 1 5 DC H6 3.450 2.760 4.140 3.626 3.613 3.650 . 0 0 "[ . ]" 1
21 1 7 DC H1' 1 7 DC H6 3.540 2.830 4.250 3.655 3.654 3.655 . 0 0 "[ . ]" 1
22 1 8 DT H1' 1 8 DT H6 3.440 2.750 4.130 3.638 3.620 3.651 . 0 0 "[ . ]" 1
23 1 9 DA H1' 1 9 DA H8 3.540 2.840 4.240 3.851 3.840 3.858 . 0 0 "[ . ]" 1
24 1 10 DC H1' 1 10 DC H6 3.500 2.670 4.330 3.655 3.654 3.656 . 0 0 "[ . ]" 1
25 1 11 DC H1' 1 11 DC H6 3.340 2.680 4.000 3.654 3.653 3.656 . 0 0 "[ . ]" 1
26 2 1 DG H1' 2 1 DG H8 3.290 2.630 3.950 3.832 3.829 3.834 . 0 0 "[ . ]" 1
27 2 2 DG H1' 2 2 DG H8 3.640 2.910 4.370 3.831 3.830 3.833 . 0 0 "[ . ]" 1
28 2 3 DT H1' 2 3 DT H6 3.520 2.820 4.220 3.641 3.626 3.650 . 0 0 "[ . ]" 1
29 2 4 DA H1' 2 4 DA H8 3.680 2.940 4.420 3.838 3.816 3.851 . 0 0 "[ . ]" 1
30 2 5 DG H1' 2 5 DG H8 3.710 2.970 4.450 3.788 3.712 3.826 . 0 0 "[ . ]" 1
31 2 6 DC H1' 2 6 DC H6 3.830 3.060 4.600 3.154 3.141 3.167 . 0 0 "[ . ]" 1
32 2 7 DG H1' 2 7 DG H8 3.190 2.550 3.830 3.815 3.796 3.834 0.004 5 0 "[ . ]" 1
33 2 8 DA H1' 2 8 DA H8 3.570 2.860 4.280 3.857 3.854 3.859 . 0 0 "[ . ]" 1
34 2 9 DT H1' 2 9 DT H6 3.580 2.860 4.300 3.624 3.614 3.649 . 0 0 "[ . ]" 1
35 2 10 DG H1' 2 11 DG H8 3.670 2.940 4.400 4.056 3.349 4.512 0.112 6 0 "[ . ]" 1
36 1 1 DC H1' 1 2 DC H6 3.420 2.740 4.100 3.138 2.926 3.326 . 0 0 "[ . ]" 1
37 1 2 DC H1' 1 3 DA H8 3.600 2.880 4.320 3.099 3.052 3.126 . 0 0 "[ . ]" 1
38 1 3 DA H1' 1 4 DT H6 3.480 2.780 4.180 3.182 3.083 3.258 . 0 0 "[ . ]" 1
39 1 4 DT H1' 1 5 DC H6 3.120 2.500 3.740 3.570 3.287 3.820 0.080 5 0 "[ . ]" 1
40 1 5 DC H1' 1 7 DC H6 3.230 2.580 3.880 8.262 7.999 8.467 4.587 1 6 [+****-] 1
41 1 7 DC H1' 1 8 DT H6 3.640 2.910 4.370 3.599 3.165 3.832 . 0 0 "[ . ]" 1
42 1 8 DT H1' 1 9 DA H8 3.740 2.990 4.490 4.376 3.944 4.641 0.151 6 0 "[ . ]" 1
43 1 9 DA H1' 1 10 DC H6 3.370 2.700 4.040 2.905 2.795 3.043 . 0 0 "[ . ]" 1
44 1 10 DC H1' 1 11 DC H6 3.250 2.600 3.900 3.254 3.220 3.301 . 0 0 "[ . ]" 1
45 2 1 DG H1' 2 2 DG H8 3.220 2.570 3.870 3.080 2.981 3.296 . 0 0 "[ . ]" 1
46 2 2 DG H1' 2 3 DT H6 3.390 2.720 4.060 3.366 3.235 3.493 . 0 0 "[ . ]" 1
47 2 4 DA H1' 2 5 DG H8 3.790 3.030 4.550 2.896 2.326 3.546 0.704 1 1 "[+ . ]" 1
48 2 7 DG H1' 2 8 DA H8 3.570 2.860 4.280 3.568 3.209 3.870 . 0 0 "[ . ]" 1
49 2 8 DA H1' 2 9 DT H6 3.570 2.860 4.280 3.250 3.182 3.326 . 0 0 "[ . ]" 1
50 2 9 DT H1' 2 10 DG H8 3.440 2.750 4.130 3.927 3.193 4.212 0.082 6 0 "[ . ]" 1
51 1 1 DC H3' 1 1 DC H6 3.420 2.740 4.100 3.889 3.838 3.942 . 0 0 "[ . ]" 1
52 1 2 DC H3' 1 2 DC H6 3.230 2.580 3.880 3.916 3.903 3.945 0.065 1 0 "[ . ]" 1
53 1 3 DA H3' 1 3 DA H8 3.530 2.820 4.240 4.280 4.271 4.292 0.052 1 0 "[ . ]" 1
54 1 4 DT H3' 1 4 DT H6 3.340 2.670 4.010 3.875 3.847 3.893 . 0 0 "[ . ]" 1
55 1 5 DC H3' 1 5 DC H6 3.710 2.970 4.450 3.253 2.819 3.757 0.151 2 0 "[ . ]" 1
56 1 7 DC H3' 1 7 DC H6 3.390 2.710 4.070 3.946 3.887 3.979 . 0 0 "[ . ]" 1
57 1 9 DA H3' 1 9 DA H8 3.470 2.780 4.160 4.288 4.272 4.306 0.146 1 0 "[ . ]" 1
58 1 11 DC H3' 1 11 DC H6 3.040 2.430 3.650 3.905 3.877 3.927 0.277 5 0 "[ . ]" 1
59 2 1 DG H3' 2 1 DG H8 3.950 3.160 4.740 4.278 4.260 4.311 . 0 0 "[ . ]" 1
60 2 2 DG H3' 2 2 DG H8 3.470 2.780 4.160 4.263 4.245 4.277 0.117 6 0 "[ . ]" 1
61 2 3 DT H3' 2 3 DT H6 3.290 2.630 3.950 3.672 3.365 3.919 . 0 0 "[ . ]" 1
62 2 4 DA H3' 2 4 DA H8 3.550 2.840 4.260 4.267 4.241 4.285 0.025 1 0 "[ . ]" 1
63 2 5 DG H3' 2 5 DG H8 3.570 2.860 4.280 3.252 2.488 4.026 0.372 2 0 "[ . ]" 1
64 2 8 DA H3' 2 8 DA H8 3.610 2.890 4.330 4.256 4.199 4.302 . 0 0 "[ . ]" 1
65 2 9 DT H3' 2 9 DT H6 3.550 2.840 4.260 3.728 3.644 3.883 . 0 0 "[ . ]" 1
66 2 10 DG H3' 2 10 DG H8 3.210 2.570 3.850 4.066 3.981 4.258 0.408 1 0 "[ . ]" 1
67 2 11 DG H3' 2 11 DG H8 3.580 2.860 4.300 4.193 4.132 4.229 . 0 0 "[ . ]" 1
68 1 1 DC H3' 1 2 DC H6 3.670 2.940 4.400 4.753 4.693 4.795 0.395 1 0 "[ . ]" 1
69 1 2 DC H3' 1 3 DA H8 4.220 3.380 5.060 4.898 4.752 4.986 . 0 0 "[ . ]" 1
70 1 3 DA H3' 1 4 DT H6 4.030 3.220 4.840 5.102 4.951 5.183 0.343 5 0 "[ . ]" 1
71 1 9 DA H3' 1 10 DC H6 3.440 2.750 4.130 4.694 4.632 4.788 0.658 1 6 [+****-] 1
72 2 2 DG H3' 2 3 DT H6 3.850 3.080 4.620 4.907 4.875 5.001 0.381 1 0 "[ . ]" 1
73 2 8 DA H3' 2 9 DT H6 3.870 3.100 4.640 4.969 4.926 5.024 0.384 1 0 "[ . ]" 1
74 1 1 DC H2' 1 1 DC H6 2.690 2.150 3.230 2.028 1.936 2.118 0.214 4 0 "[ . ]" 1
75 1 3 DA H2' 1 3 DA H8 2.670 2.140 3.200 2.333 2.271 2.386 . 0 0 "[ . ]" 1
76 1 4 DT H2' 1 4 DT H6 2.660 2.130 3.190 2.267 2.132 2.380 . 0 0 "[ . ]" 1
77 1 5 DC H2' 1 5 DC H6 2.770 2.220 3.320 2.720 2.305 2.977 . 0 0 "[ . ]" 1
78 1 7 DC H2' 1 7 DC H6 2.610 2.090 3.130 2.159 2.087 2.199 0.003 5 0 "[ . ]" 1
79 1 8 DT H2' 1 8 DT H6 3.060 2.450 3.670 2.423 2.143 2.641 0.307 4 0 "[ . ]" 1
80 1 9 DA H2' 1 9 DA H8 2.580 2.060 3.100 2.256 2.159 2.339 . 0 0 "[ . ]" 1
81 1 10 DC H2' 1 10 DC H6 2.640 2.030 3.250 2.170 2.141 2.199 . 0 0 "[ . ]" 1
82 2 1 DG H2' 2 1 DG H8 2.660 2.140 3.180 2.366 2.288 2.427 . 0 0 "[ . ]" 1
83 2 3 DT H2' 2 3 DT H6 2.550 2.020 3.080 2.336 2.110 2.595 . 0 0 "[ . ]" 1
84 2 4 DA H2' 2 4 DA H8 2.670 2.140 3.200 2.159 2.045 2.242 0.095 5 0 "[ . ]" 1
85 2 5 DG Q2' 2 5 DG H8 2.790 2.470 3.350 3.071 2.566 3.675 0.325 1 0 "[ . ]" 1
86 2 6 DC H2' 2 6 DC H6 2.960 2.370 3.550 2.079 2.042 2.103 0.328 5 0 "[ . ]" 1
87 2 7 DG H2' 2 7 DG H8 2.710 2.180 3.240 2.676 2.397 2.895 . 0 0 "[ . ]" 1
88 2 8 DA H2' 2 8 DA H8 3.040 2.450 3.630 2.336 2.286 2.414 0.164 2 0 "[ . ]" 1
89 2 9 DT Q2' 2 9 DT H6 2.650 2.380 3.180 2.512 2.064 2.649 0.316 1 0 "[ . ]" 1
90 2 11 DG H2'' 2 11 DG H8 3.520 2.820 4.220 3.719 3.587 3.831 . 0 0 "[ . ]" 1
91 1 2 DC H2' 1 3 DA H8 3.570 2.860 4.280 3.299 3.174 3.412 . 0 0 "[ . ]" 1
92 1 3 DA H2' 1 4 DT H6 3.090 2.470 3.710 3.716 3.686 3.735 0.025 1 0 "[ . ]" 1
93 1 4 DT H2' 1 5 DC H6 3.080 2.460 3.700 3.008 2.798 3.182 . 0 0 "[ . ]" 1
94 1 8 DT H2' 1 9 DA H8 3.520 2.820 4.220 2.722 2.343 3.574 0.477 1 0 "[ . ]" 1
95 1 9 DA H2' 1 10 DC H6 3.170 2.540 3.800 3.648 3.551 3.698 . 0 0 "[ . ]" 1
96 2 2 DG H2' 2 3 DT H6 3.090 2.470 3.710 3.481 3.286 3.632 . 0 0 "[ . ]" 1
97 2 4 DA H2' 2 5 DG H8 3.330 2.660 4.000 3.601 3.255 4.005 0.005 1 0 "[ . ]" 1
98 2 6 DC H2' 2 7 DG H8 3.040 2.430 3.650 4.079 3.980 4.372 0.722 1 1 "[+ . ]" 1
99 2 7 DG H2' 2 8 DA H8 3.360 2.690 4.030 3.132 2.864 3.504 . 0 0 "[ . ]" 1
100 2 8 DA H2' 2 9 DT H6 3.180 2.540 3.820 3.340 3.178 3.737 . 0 0 "[ . ]" 1
101 2 9 DT Q2' 2 10 DG H8 3.400 2.720 3.430 2.032 1.942 2.167 0.778 1 6 [+***-*] 1
102 1 1 DC H2'' 1 1 DC H6 3.110 2.490 3.730 3.521 3.461 3.592 . 0 0 "[ . ]" 1
103 1 3 DA H2'' 1 3 DA H8 3.070 2.460 3.680 3.773 3.711 3.825 0.145 4 0 "[ . ]" 1
104 1 4 DT H2'' 1 4 DT H6 3.060 2.450 3.670 3.722 3.606 3.819 0.149 6 0 "[ . ]" 1
105 1 5 DC H2'' 1 5 DC H6 3.210 2.570 3.850 4.036 3.813 4.152 0.302 1 0 "[ . ]" 1
106 1 7 DC H2'' 1 7 DC H6 2.830 2.260 3.400 3.633 3.569 3.672 0.272 2 0 "[ . ]" 1
107 1 9 DA H2'' 1 9 DA H8 2.890 2.310 3.470 3.702 3.600 3.781 0.311 1 0 "[ . ]" 1
108 1 10 DC H2'' 1 10 DC H6 3.020 2.420 3.620 3.636 3.612 3.661 0.041 4 0 "[ . ]" 1
109 2 1 DG H2'' 2 1 DG H8 3.020 2.420 3.620 3.826 3.740 3.867 0.247 1 0 "[ . ]" 1
110 2 2 DG H2'' 2 2 DG H8 2.970 2.380 3.560 3.773 3.728 3.847 0.287 5 0 "[ . ]" 1
111 2 3 DT H2'' 2 3 DT H6 2.900 2.320 3.480 3.783 3.583 4.006 0.526 1 1 "[+ . ]" 1
112 2 4 DA H2'' 2 4 DA H8 3.010 2.410 3.610 3.609 3.494 3.686 0.076 1 0 "[ . ]" 1
113 2 6 DC H2'' 2 6 DC H6 3.290 2.630 3.950 2.396 2.387 2.409 0.243 2 0 "[ . ]" 1
114 2 7 DG H2'' 2 7 DG H8 3.330 2.660 4.000 4.060 3.846 4.231 0.231 2 0 "[ . ]" 1
115 2 8 DA H2'' 2 8 DA H8 3.120 2.500 3.740 3.780 3.728 3.866 0.126 6 0 "[ . ]" 1
116 2 11 DG H2' 2 11 DG H8 3.160 2.530 3.790 2.271 2.135 2.388 0.395 6 0 "[ . ]" 1
117 1 1 DC H2'' 1 2 DC H6 2.990 2.390 3.590 2.038 1.997 2.092 0.393 2 0 "[ . ]" 1
118 1 2 DC H2'' 1 3 DA H8 3.250 2.600 3.900 2.138 2.004 2.220 0.596 1 1 "[+ . ]" 1
119 1 3 DA H2'' 1 4 DT H6 2.970 2.380 3.560 2.347 2.247 2.410 0.133 1 0 "[ . ]" 1
120 1 4 DT H2'' 1 5 DC H6 2.880 2.300 3.460 2.113 2.088 2.158 0.212 6 0 "[ . ]" 1
121 1 8 DT H2'' 1 9 DA H8 3.160 2.530 3.250 2.361 2.131 2.462 0.399 4 0 "[ . ]" 1
122 1 9 DA H2'' 1 10 DC H6 2.950 2.360 2.990 2.065 2.033 2.129 0.327 5 0 "[ . ]" 1
123 1 10 DC H2'' 1 11 DC H6 2.940 2.350 2.960 2.015 1.980 2.029 0.370 1 0 "[ . ]" 1
124 2 2 DG H2'' 2 3 DT H6 2.920 2.340 2.950 2.183 2.161 2.243 0.179 4 0 "[ . ]" 1
125 2 3 DT H2'' 2 4 DA H8 3.380 2.700 3.470 2.385 2.237 2.504 0.463 5 0 "[ . ]" 1
126 2 4 DA H2'' 2 5 DG H8 3.200 2.560 3.340 2.356 2.238 2.593 0.322 2 0 "[ . ]" 1
127 2 6 DC H2'' 2 7 DG H8 3.390 2.710 3.540 2.442 2.351 2.780 0.359 6 0 "[ . ]" 1
128 2 7 DG H2'' 2 8 DA H8 2.940 2.350 3.000 2.058 1.962 2.137 0.388 1 0 "[ . ]" 1
129 2 8 DA H2'' 2 9 DT H6 2.940 2.350 3.000 2.210 2.153 2.296 0.197 6 0 "[ . ]" 1
130 1 3 DA H8 1 4 DT H6 4.180 3.340 5.020 5.051 4.870 5.160 0.140 1 0 "[ . ]" 1
131 1 9 DA H8 1 10 DC H6 4.180 3.340 5.020 5.124 4.941 5.234 0.214 1 0 "[ . ]" 1
132 1 1 DC H1' 1 1 DC H3' 3.680 2.940 4.420 3.875 3.858 3.912 . 0 0 "[ . ]" 1
133 1 3 DA H1' 1 3 DA H3' 3.500 2.800 4.200 3.862 3.860 3.864 . 0 0 "[ . ]" 1
134 1 6 DG H1' 1 6 DG H3' 3.530 2.820 4.240 3.901 3.869 3.963 . 0 0 "[ . ]" 1
135 1 7 DC H1' 1 7 DC H3' 3.550 2.840 4.260 3.873 3.866 3.882 . 0 0 "[ . ]" 1
136 1 8 DT H1' 1 8 DT H3' 3.580 2.860 4.300 3.991 3.863 4.037 . 0 0 "[ . ]" 1
137 1 9 DA H1' 1 9 DA H3' 3.410 2.730 4.090 3.866 3.859 3.876 . 0 0 "[ . ]" 1
138 1 11 DC H1' 1 11 DC H3' 3.650 2.920 4.380 3.871 3.862 3.880 . 0 0 "[ . ]" 1
139 2 2 DG H1' 2 2 DG H3' 3.340 2.670 4.010 3.859 3.859 3.861 . 0 0 "[ . ]" 1
140 2 4 DA H1' 2 4 DA H3' 3.390 2.710 4.070 3.883 3.864 3.906 . 0 0 "[ . ]" 1
141 2 8 DA H1' 2 8 DA H3' 3.460 2.770 4.150 3.868 3.859 3.889 . 0 0 "[ . ]" 1
142 2 10 DG H1' 2 10 DG H3' 3.350 2.680 4.020 3.946 3.864 3.981 . 0 0 "[ . ]" 1
143 2 11 DG H1' 2 11 DG H3' 3.520 2.820 4.220 3.871 3.864 3.882 . 0 0 "[ . ]" 1
144 1 3 DA H1' 1 3 DA H4' 3.240 2.590 3.890 3.277 3.241 3.345 . 0 0 "[ . ]" 1
145 1 6 DG H1' 1 6 DG H4' 2.930 2.340 3.520 3.066 2.833 3.212 . 0 0 "[ . ]" 1
146 1 7 DC H1' 1 7 DC H4' 2.920 2.340 3.500 3.373 3.200 3.484 . 0 0 "[ . ]" 1
147 1 9 DA H1' 1 9 DA H4' 3.150 2.520 3.780 3.392 3.338 3.457 . 0 0 "[ . ]" 1
148 1 11 DC H1' 1 11 DC H4' 3.030 2.420 3.640 3.202 3.144 3.269 . 0 0 "[ . ]" 1
149 2 8 DA H1' 2 8 DA H4' 3.290 2.630 3.950 3.236 3.094 3.339 . 0 0 "[ . ]" 1
150 2 10 DG H1' 2 10 DG H4' 3.110 2.490 3.730 2.907 2.790 3.248 . 0 0 "[ . ]" 1
151 2 11 DG H1' 2 11 DG H4' 2.780 2.220 3.340 3.197 3.132 3.243 . 0 0 "[ . ]" 1
152 1 1 DC H1' 1 1 DC H2' 2.840 2.270 3.410 3.052 3.041 3.057 . 0 0 "[ . ]" 1
153 1 3 DA H1' 1 3 DA H2' 2.920 2.340 3.500 3.056 3.055 3.057 . 0 0 "[ . ]" 1
154 1 4 DT H1' 1 4 DT H2' 2.880 2.300 3.460 3.050 3.044 3.054 . 0 0 "[ . ]" 1
155 1 5 DC H1' 1 5 DC H2' 3.010 2.410 3.610 2.972 2.898 3.081 . 0 0 "[ . ]" 1
156 1 6 DG H1' 1 6 DG H2' 3.010 2.410 3.610 3.057 3.049 3.077 . 0 0 "[ . ]" 1
157 1 7 DC H1' 1 7 DC H2' 2.970 2.380 3.560 3.052 3.049 3.055 . 0 0 "[ . ]" 1
158 1 8 DT H1' 1 8 DT H2' 2.910 2.330 3.490 3.008 2.962 3.058 . 0 0 "[ . ]" 1
159 1 9 DA H1' 1 9 DA H2' 2.800 2.240 3.360 3.054 3.051 3.056 . 0 0 "[ . ]" 1
160 1 10 DC H1' 1 10 DC H2' 2.730 2.180 3.280 3.056 3.056 3.057 . 0 0 "[ . ]" 1
161 2 3 DT H1' 2 3 DT H2' 2.990 2.390 3.590 3.026 2.989 3.055 . 0 0 "[ . ]" 1
162 2 5 DG H1' 2 5 DG Q2' 2.920 2.340 3.240 2.265 2.239 2.311 0.101 2 0 "[ . ]" 1
163 2 6 DC H1' 2 6 DC H2' 3.290 2.630 3.950 3.054 3.050 3.057 . 0 0 "[ . ]" 1
164 2 7 DG H1' 2 7 DG H2' 3.020 2.420 3.620 3.054 3.050 3.056 . 0 0 "[ . ]" 1
165 2 9 DT H1' 2 9 DT Q2' 2.910 2.330 3.490 2.294 2.276 2.319 0.054 2 0 "[ . ]" 1
166 1 1 DC H1' 1 1 DC H2'' 2.500 . 3.000 2.397 2.380 2.405 . 0 0 "[ . ]" 1
167 1 2 DC H1' 1 2 DC H2'' 2.460 . 2.950 2.400 2.397 2.403 . 0 0 "[ . ]" 1
168 1 3 DA H1' 1 3 DA H2'' 2.660 2.130 3.190 2.404 2.403 2.405 . 0 0 "[ . ]" 1
169 1 4 DT H1' 1 4 DT H2'' 2.560 2.050 3.070 2.394 2.386 2.400 . 0 0 "[ . ]" 1
170 1 5 DC H1' 1 5 DC H2'' 2.560 2.030 3.090 2.335 2.295 2.404 . 0 0 "[ . ]" 1
171 1 6 DG H1' 1 6 DG H2'' 2.730 2.180 3.280 2.395 2.382 2.401 . 0 0 "[ . ]" 1
172 1 7 DC H1' 1 7 DC H2'' 2.530 2.020 3.040 2.397 2.392 2.402 . 0 0 "[ . ]" 1
173 1 8 DT H1' 1 8 DT H2'' 2.610 2.090 3.130 2.346 2.309 2.407 . 0 0 "[ . ]" 1
174 1 9 DA H1' 1 9 DA H2'' 2.540 2.030 3.050 2.400 2.395 2.404 . 0 0 "[ . ]" 1
175 1 10 DC H1' 1 10 DC H2'' 2.510 2.010 3.010 2.404 2.403 2.405 . 0 0 "[ . ]" 1
176 2 3 DT H1' 2 3 DT H2'' 2.630 2.100 3.160 2.367 2.325 2.403 . 0 0 "[ . ]" 1
177 2 6 DC H1' 2 6 DC H2'' 2.990 2.390 3.590 2.401 2.395 2.406 . 0 0 "[ . ]" 1
178 2 7 DG H1' 2 7 DG H2'' 2.710 2.170 3.250 2.400 2.394 2.404 . 0 0 "[ . ]" 1
179 2 8 DA H1' 2 8 DA H2'' 2.660 2.130 3.190 2.401 2.395 2.404 . 0 0 "[ . ]" 1
180 1 1 DC H2' 1 1 DC H2'' 2.210 . 2.650 1.755 1.753 1.757 0.017 1 0 "[ . ]" 1
181 1 3 DA H2' 1 3 DA H2'' 2.280 . 2.740 1.754 1.753 1.755 0.067 6 0 "[ . ]" 1
182 1 5 DC H2' 1 5 DC H2'' 2.420 . 2.900 1.799 1.783 1.831 0.157 1 0 "[ . ]" 1
183 1 6 DG H2' 1 6 DG H2'' 2.420 . 2.900 1.779 1.756 1.829 0.184 2 0 "[ . ]" 1
184 1 7 DC H2' 1 7 DC H2'' 2.230 . 2.680 1.755 1.754 1.756 0.026 1 0 "[ . ]" 1
185 1 9 DA H2' 1 9 DA H2'' 2.220 . 2.660 1.753 1.753 1.755 0.027 2 0 "[ . ]" 1
186 1 10 DC H2' 1 10 DC H2'' 2.250 . 2.700 1.754 1.753 1.754 0.047 2 0 "[ . ]" 1
187 2 3 DT H2' 2 3 DT H2'' 2.300 . 2.760 1.772 1.755 1.793 0.085 5 0 "[ . ]" 1
188 2 5 DG H2' 2 5 DG H2'' 2.120 . 2.540 1.782 1.756 1.821 . 0 0 "[ . ]" 1
189 2 6 DC H2' 2 6 DC H2'' 2.150 . 2.580 1.756 1.754 1.758 . 0 0 "[ . ]" 1
190 2 7 DG H2' 2 7 DG H2'' 2.160 . 2.590 1.755 1.753 1.758 . 0 0 "[ . ]" 1
191 2 8 DA H2' 2 8 DA H2'' 2.260 . 2.710 1.755 1.753 1.758 0.057 1 0 "[ . ]" 1
192 2 9 DT H2' 2 9 DT H2'' 2.260 . 2.710 1.796 1.755 1.811 0.055 1 0 "[ . ]" 1
193 2 11 DG H2' 2 11 DG H2'' 2.470 . 2.960 1.756 1.754 1.758 0.226 4 0 "[ . ]" 1
194 2 5 DG H3' 2 5 DG H4' 2.680 2.140 3.220 2.935 2.870 2.969 . 0 0 "[ . ]" 1
195 2 6 DC H3' 2 6 DC H4' 3.250 2.600 3.900 2.723 2.675 2.770 . 0 0 "[ . ]" 1
196 2 11 DG H3' 2 11 DG H4' 2.080 . 2.500 2.731 2.710 2.759 0.259 5 0 "[ . ]" 1
197 1 1 DC H2' 1 1 DC H3' 2.690 2.150 3.230 2.442 2.410 2.483 . 0 0 "[ . ]" 1
198 1 5 DC H2' 1 5 DC H3' 2.940 2.350 3.530 2.388 2.266 2.451 0.084 6 0 "[ . ]" 1
199 1 6 DG H2' 1 6 DG H3' 2.770 2.220 3.320 2.371 2.271 2.422 . 0 0 "[ . ]" 1
200 2 5 DG Q2' 2 5 DG H3' 2.640 2.200 3.170 2.318 2.199 2.400 0.001 5 0 "[ . ]" 1
201 2 6 DC H2' 2 6 DC H3' 2.710 2.170 3.250 2.425 2.405 2.446 . 0 0 "[ . ]" 1
202 2 9 DT Q2' 2 9 DT H3' 2.720 2.300 3.260 2.250 2.224 2.281 0.076 6 0 "[ . ]" 1
203 1 3 DA H2'' 1 3 DA H3' 2.850 2.280 3.420 2.778 2.769 2.784 . 0 0 "[ . ]" 1
204 1 5 DC H2'' 1 5 DC H3' 3.010 2.410 3.610 2.974 2.784 3.065 . 0 0 "[ . ]" 1
205 2 6 DC H2'' 2 6 DC H3' 2.430 . 2.920 2.792 2.768 2.817 . 0 0 "[ . ]" 1
206 2 11 DG H2' 2 11 DG H3' 2.880 2.300 3.460 2.420 2.407 2.429 . 0 0 "[ . ]" 1
207 1 3 DA H1' 1 3 DA H2 4.490 3.590 5.390 4.397 4.392 4.404 . 0 0 "[ . ]" 1
208 1 3 DA H2 1 4 DT H1' 3.830 3.060 4.600 3.965 3.829 4.068 . 0 0 "[ . ]" 1
209 2 8 DA H2 2 9 DT H1' 4.260 3.410 5.110 3.459 3.170 4.240 0.240 4 0 "[ . ]" 1
210 2 8 DA H1' 2 8 DA H2 4.620 3.700 5.540 4.397 4.390 4.403 . 0 0 "[ . ]" 1
211 1 5 DC H1' 2 8 DA H2 3.540 2.830 4.250 3.668 3.430 4.154 . 0 0 "[ . ]" 1
212 1 1 DC H6 1 2 DC H5 3.890 3.110 4.670 3.441 3.352 3.650 . 0 0 "[ . ]" 1
213 1 4 DT H6 1 5 DC H5 3.650 2.920 4.380 3.580 3.496 3.624 . 0 0 "[ . ]" 1
214 1 9 DA H8 1 10 DC H5 3.770 3.020 4.520 3.535 3.403 3.719 . 0 0 "[ . ]" 1
215 1 1 DC H2' 1 2 DC H5 3.260 2.610 3.910 2.727 2.672 2.830 . 0 0 "[ . ]" 1
216 1 5 DC H2' 1 5 DC H5 3.740 2.990 4.490 4.489 4.309 4.622 0.132 2 0 "[ . ]" 1
217 1 6 DG H1' 1 7 DC H5 3.120 2.500 3.740 3.443 2.833 4.237 0.497 6 0 "[ . ]" 1
218 1 6 DG H2' 1 7 DC H5 3.470 2.780 4.160 2.651 2.454 2.841 0.326 5 0 "[ . ]" 1
219 1 6 DG H2'' 1 7 DC H5 3.020 2.420 3.620 2.600 2.299 3.187 0.121 2 0 "[ . ]" 1
220 1 9 DA H2' 1 10 DC H5 3.410 2.730 4.090 2.744 2.688 2.867 0.042 6 0 "[ . ]" 1
221 1 9 DA H2'' 1 10 DC H5 3.370 2.700 4.040 2.346 2.224 2.492 0.476 6 0 "[ . ]" 1
222 1 10 DC H2' 1 11 DC H5 3.320 2.660 3.980 2.768 2.685 2.835 . 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 26
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 1.060
_Distance_constraint_stats_list.Viol_max 0.160
_Distance_constraint_stats_list.Viol_rms 0.0129
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0883
_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 0.016 0.016 1 0 "[ . ]"
1 2 DC 0.000 0.000 . 0 "[ . ]"
1 3 DA 0.000 0.000 . 0 "[ . ]"
1 4 DT 0.000 0.000 . 0 "[ . ]"
1 5 DC 0.000 0.000 . 0 "[ . ]"
1 7 DC 0.000 0.000 . 0 "[ . ]"
1 8 DT 0.160 0.160 1 0 "[ . ]"
1 9 DA 0.000 0.000 . 0 "[ . ]"
1 10 DC 0.000 0.000 . 0 "[ . ]"
1 11 DC 0.000 0.000 . 0 "[ . ]"
2 1 DG 0.000 0.000 . 0 "[ . ]"
2 2 DG 0.000 0.000 . 0 "[ . ]"
2 3 DT 0.000 0.000 . 0 "[ . ]"
2 4 DA 0.160 0.160 1 0 "[ . ]"
2 5 DG 0.000 0.000 . 0 "[ . ]"
2 7 DG 0.000 0.000 . 0 "[ . ]"
2 8 DA 0.000 0.000 . 0 "[ . ]"
2 9 DT 0.000 0.000 . 0 "[ . ]"
2 10 DG 0.000 0.000 . 0 "[ . ]"
2 11 DG 0.016 0.016 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 DC N4 2 11 DG O6 2.900 2.650 3.150 2.837 2.800 2.874 . 0 0 "[ . ]" 2
2 1 1 DC N3 2 11 DG H1 1.850 . 1.950 1.931 1.917 1.966 0.016 1 0 "[ . ]" 2
3 1 1 DC O2 2 11 DG N2 2.900 2.650 3.150 2.837 2.788 2.862 . 0 0 "[ . ]" 2
4 1 2 DC N4 2 10 DG O6 2.900 2.650 3.150 2.817 2.803 2.848 . 0 0 "[ . ]" 2
5 1 2 DC N3 2 10 DG H1 1.850 . 1.950 1.912 1.905 1.924 . 0 0 "[ . ]" 2
6 1 2 DC O2 2 10 DG N2 2.900 2.650 3.150 2.819 2.768 2.854 . 0 0 "[ . ]" 2
7 1 3 DA N6 2 9 DT O4 2.900 2.650 3.150 2.934 2.900 2.959 . 0 0 "[ . ]" 2
8 1 3 DA N1 2 9 DT H3 1.850 . 1.950 1.846 1.836 1.857 . 0 0 "[ . ]" 2
9 1 4 DT O4 2 8 DA N6 2.900 2.650 3.150 2.896 2.855 2.981 . 0 0 "[ . ]" 2
10 1 4 DT H3 2 8 DA N1 1.850 . 1.950 1.894 1.840 1.931 . 0 0 "[ . ]" 2
11 1 5 DC N4 2 7 DG O6 2.900 2.650 3.150 2.818 2.775 2.888 . 0 0 "[ . ]" 2
12 1 5 DC N3 2 7 DG H1 1.850 . 1.950 1.932 1.927 1.941 . 0 0 "[ . ]" 2
13 1 5 DC O2 2 7 DG N2 2.900 2.650 3.150 2.872 2.857 2.909 . 0 0 "[ . ]" 2
14 1 7 DC N4 2 5 DG O6 2.900 2.650 3.150 2.779 2.745 2.819 . 0 0 "[ . ]" 2
15 1 7 DC N3 2 5 DG H1 1.850 . 1.950 1.908 1.897 1.920 . 0 0 "[ . ]" 2
16 1 7 DC O2 2 5 DG N2 2.900 2.650 3.150 2.881 2.856 2.940 . 0 0 "[ . ]" 2
17 1 8 DT O4 2 4 DA N6 2.900 2.650 3.150 2.970 2.865 3.310 0.160 1 0 "[ . ]" 2
18 1 8 DT H3 2 4 DA N1 1.850 . 1.950 1.884 1.861 1.936 . 0 0 "[ . ]" 2
19 1 9 DA N6 2 3 DT O4 2.900 2.650 3.150 2.911 2.863 2.933 . 0 0 "[ . ]" 2
20 1 9 DA N1 2 3 DT H3 1.850 . 1.950 1.843 1.815 1.864 . 0 0 "[ . ]" 2
21 1 10 DC N4 2 2 DG O6 2.900 2.650 3.150 2.838 2.824 2.870 . 0 0 "[ . ]" 2
22 1 10 DC N3 2 2 DG H1 1.850 . 1.950 1.927 1.920 1.941 . 0 0 "[ . ]" 2
23 1 10 DC O2 2 2 DG N2 2.900 2.650 3.150 2.831 2.807 2.838 . 0 0 "[ . ]" 2
24 1 11 DC N4 2 1 DG O6 2.900 2.650 3.150 2.813 2.807 2.824 . 0 0 "[ . ]" 2
25 1 11 DC N3 2 1 DG H1 1.850 . 1.950 1.917 1.913 1.934 . 0 0 "[ . ]" 2
26 1 11 DC O2 2 1 DG N2 2.900 2.650 3.150 2.827 2.816 2.858 . 0 0 "[ . ]" 2
stop_
save_
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