NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581609 |
2mnx   |
19912 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mnx
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 193
_Distance_constraint_stats_list.Viol_count 1600
_Distance_constraint_stats_list.Viol_total 13185.971
_Distance_constraint_stats_list.Viol_max 27.778
_Distance_constraint_stats_list.Viol_rms 2.0236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8435
_Distance_constraint_stats_list.Viol_average_violations_only 0.9157
_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 66.879 1.251 3 9 [**+*-****]
1 2 DG 66.451 1.188 9 9 [****-***+]
1 3 DG 69.811 1.492 3 9 [**+*-****]
1 4 DA 103.509 1.722 4 9 [***+-****]
1 5 DC 95.505 1.722 4 9 [-**+*****]
1 7 DA 88.545 2.149 9 9 [********+]
1 8 DG 99.463 2.149 9 9 [***-****+]
1 9 DA 60.613 1.344 3 9 [**+*****-]
1 10 DA 53.138 1.497 4 9 [***+**-**]
1 11 DG 307.265 27.778 1 9 [+-*******]
2 1 DC 57.169 1.767 8 9 [*****-*+*]
2 2 DT 70.953 1.851 1 9 [+-*******]
2 3 DT 108.259 2.378 8 9 [**-****+*]
2 4 DC 141.956 2.378 8 9 [***-***+*]
2 5 DT 83.836 2.669 5 9 [-***+****]
2 6 DT 71.099 2.669 5 9 [***-+****]
2 7 DG 65.562 1.758 2 9 [*+**-****]
2 8 DT 146.005 2.061 9 9 [*-******+]
2 9 DC 185.341 2.331 3 9 [*-+******]
2 10 DC 382.936 27.778 1 9 [+*-******]
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 1 DC H1' 2 1 DC Q2' . . 1.830 2.192 2.164 2.238 0.408 4 0 "[ . ]" 1
2 2 1 DC H1' 2 1 DC H3' . . 3.540 3.865 3.854 3.887 0.347 5 0 "[ . ]" 1
3 2 1 DC H1' 2 1 DC H6 . . 3.060 3.712 3.699 3.726 0.666 4 9 [***+*-***] 1
4 2 1 DC Q2' 2 1 DC H6 . . 2.710 2.864 2.606 3.040 0.330 2 0 "[ . ]" 1
5 2 1 DC H3' 2 1 DC H5 . . 4.630 5.947 5.636 6.341 1.711 5 9 [*-**+****] 1
6 2 1 DC H5 2 1 DC H6 . . 2.000 2.453 2.450 2.454 0.454 4 0 "[ . ]" 1
7 2 2 DT H1' 2 2 DT H3' . . 3.050 3.819 3.803 3.841 0.791 2 9 [*+****-**] 1
8 2 1 DC H3' 2 2 DT H6 . . 2.970 4.394 4.200 4.595 1.625 5 9 [*-**+****] 1
9 2 1 DC H6 2 2 DT H6 . . 3.740 5.384 5.186 5.507 1.767 8 9 [******-+*] 1
10 2 2 DT H1' 2 2 DT H6 . . 2.560 3.751 3.748 3.753 1.193 4 9 [***+-****] 1
11 2 2 DT H3' 2 2 DT H6 . . 3.300 4.003 3.943 4.043 0.743 7 9 [*-****+**] 1
12 2 3 DT H1' 2 3 DT Q2' . . 2.200 2.275 2.269 2.282 0.082 5 0 "[ . ]" 1
13 2 3 DT H1' 2 3 DT H3' . . 3.120 3.779 3.771 3.790 0.670 6 9 [**-**+***] 1
14 2 2 DT H1' 2 3 DT H6 . . 3.510 3.884 3.758 3.995 0.485 1 0 "[ . ]" 1
15 2 2 DT H6 2 3 DT H6 . . 3.220 4.999 4.869 5.071 1.851 1 9 [+**-*****] 1
16 2 3 DT H1' 2 3 DT H6 . . 2.720 3.752 3.749 3.756 1.036 1 9 [+****-***] 1
17 2 3 DT H1' 2 4 DC Q2' . . 2.760 5.035 4.933 5.138 2.378 8 9 [-******+*] 1
18 2 4 DC H1' 2 4 DC Q2' . . 1.730 2.272 2.251 2.285 0.555 1 9 [+*******-] 1
19 2 4 DC H1' 2 4 DC H3' . . 3.620 3.800 3.781 3.828 0.208 7 0 "[ . ]" 1
20 2 4 DC Q2' 2 4 DC H3' . . 2.260 2.196 2.186 2.204 . 0 0 "[ . ]" 1
21 2 3 DT H1' 2 4 DC H6 . . 2.840 3.638 3.522 3.738 0.898 8 9 [****-**+*] 1
22 2 3 DT Q2' 2 4 DC H6 . . 1.760 2.207 2.167 2.236 0.476 7 0 "[ . ]" 1
23 2 3 DT H3' 2 4 DC H6 . . 3.910 4.916 4.838 4.949 1.039 5 9 [****+-***] 1
24 2 4 DC H1' 2 4 DC H6 . . 2.600 3.740 3.736 3.745 1.145 1 9 [+****-***] 1
25 2 4 DC Q2' 2 4 DC H6 . . 1.860 2.392 2.320 2.430 0.570 6 8 "[ **-*+***]" 1
26 2 4 DC H3' 2 4 DC H6 . . 3.550 4.048 3.921 4.111 0.561 5 6 "[****+- ]" 1
27 2 3 DT H1' 2 4 DC H5 . . 3.250 4.866 4.727 4.944 1.694 4 9 [**-+*****] 1
28 2 3 DT Q2' 2 4 DC H5 . . 2.670 3.335 3.243 3.376 0.706 2 9 [*+-******] 1
29 2 3 DT H3' 2 4 DC H5 . . 4.630 5.896 5.814 5.967 1.337 5 9 [**-*+****] 1
30 2 4 DC H1' 2 4 DC H5 . . 3.390 5.462 5.459 5.465 2.075 8 9 [******-+*] 1
31 2 4 DC Q2' 2 4 DC H5 . . 2.780 4.320 4.301 4.342 1.562 2 9 [*+*-*****] 1
32 2 4 DC H5 2 4 DC H6 . . 2.210 2.455 2.453 2.457 0.247 5 0 "[ . ]" 1
33 2 5 DT H1' 2 5 DT Q2' . . 1.650 2.263 2.249 2.272 0.622 7 9 [-*****+**] 1
34 2 5 DT H1' 2 5 DT H3' . . 3.120 3.821 3.801 3.842 0.722 4 9 [***+**-**] 1
35 2 5 DT Q2' 2 5 DT H3' . . 2.090 2.194 2.189 2.199 0.109 7 0 "[ . ]" 1
36 2 4 DC H1' 2 5 DT H6 . . 3.220 3.974 3.835 4.096 0.876 9 9 [-*******+] 1
37 2 4 DC Q2' 2 5 DT H6 . . 2.070 2.268 2.235 2.312 0.242 1 0 "[ . ]" 1
38 2 5 DT H1' 2 5 DT H6 . . 2.690 3.743 3.737 3.747 1.057 5 9 [****+-***] 1
39 2 5 DT H1' 2 6 DT H1' . . 2.650 5.212 4.993 5.319 2.669 5 9 [****+***-] 1
40 2 5 DT H1' 2 6 DT Q2' . . 2.780 5.011 4.888 5.105 2.325 1 9 [+*******-] 1
41 2 6 DT H1' 2 6 DT Q2' . . 2.070 2.293 2.285 2.301 0.231 7 0 "[ . ]" 1
42 2 6 DT H1' 2 6 DT H3' . . 3.410 3.738 3.727 3.752 0.342 8 0 "[ . ]" 1
43 2 6 DT Q2' 2 6 DT H3' . . 2.170 2.203 2.198 2.207 0.037 1 0 "[ . ]" 1
44 2 5 DT H1' 2 6 DT H6 . . 3.000 4.026 3.835 4.115 1.115 1 9 [+*******-] 1
45 2 5 DT Q2' 2 6 DT H6 . . 2.290 2.363 2.317 2.423 0.133 5 0 "[ . ]" 1
46 2 6 DT H1' 2 6 DT H6 . . 2.980 3.757 3.753 3.760 0.780 5 9 [****+***-] 1
47 2 6 DT Q2' 2 6 DT H6 . . 2.310 2.177 2.136 2.226 . 0 0 "[ . ]" 1
48 2 7 DG H1' 2 7 DG Q2' . . 2.180 2.272 2.261 2.282 0.102 7 0 "[ . ]" 1
49 2 7 DG H1' 2 7 DG H3' . . 3.800 3.816 3.794 3.838 0.038 2 0 "[ . ]" 1
50 2 7 DG Q2' 2 7 DG H3' . . 2.150 2.195 2.190 2.202 0.052 7 0 "[ . ]" 1
51 2 6 DT H1' 2 7 DG H8 . . 3.170 3.800 3.737 3.853 0.683 7 9 [***-**+**] 1
52 2 6 DT Q2' 2 7 DG H8 . . 2.400 2.380 2.329 2.485 0.085 5 0 "[ . ]" 1
53 2 6 DT H6 2 7 DG H8 . . 4.180 4.141 4.058 4.202 0.022 3 0 "[ . ]" 1
54 2 7 DG H1' 2 7 DG H8 . . 3.630 3.906 3.903 3.911 0.281 7 0 "[ . ]" 1
55 2 7 DG Q2' 2 7 DG H8 . . 2.040 2.612 2.561 2.639 0.599 1 9 [+***-****] 1
56 2 7 DG H2' 2 7 DG H2'' . . 1.700 1.789 1.788 1.791 0.091 6 0 "[ . ]" 1
57 2 7 DG Q2' 2 8 DT Q2' . . 2.300 3.753 3.659 3.882 1.582 7 9 [*-****+**] 1
58 2 8 DT H1' 2 8 DT Q2' . . 1.550 2.269 2.262 2.277 0.727 8 9 [******-+*] 1
59 2 8 DT H1' 2 8 DT H3' . . 2.830 3.787 3.773 3.808 0.978 7 9 [**-***+**] 1
60 2 7 DG H1' 2 8 DT H6 . . 2.440 4.101 3.993 4.198 1.758 2 9 [*+****-**] 1
61 2 7 DG Q2' 2 8 DT H6 . . 2.280 2.273 2.255 2.296 0.016 6 0 "[ . ]" 1
62 2 7 DG H3' 2 8 DT H6 . . 3.830 4.822 4.740 4.906 1.076 7 9 [*-****+**] 1
63 2 7 DG H8 2 8 DT H6 . . 4.090 5.526 5.354 5.622 1.532 6 9 [*****+**-] 1
64 2 8 DT Q2' 2 8 DT H6 . . 1.830 2.132 2.106 2.160 0.330 8 0 "[ . ]" 1
65 2 8 DT H3' 2 9 DC H6 . . 3.220 4.908 4.863 4.959 1.739 6 9 [***-*+***] 1
66 2 8 DT H1' 2 9 DC Q2' . . 2.670 4.680 4.594 4.731 2.061 9 9 [****-***+] 1
67 2 9 DC H1' 2 9 DC Q2' . . 2.170 2.280 2.274 2.285 0.115 8 0 "[ . ]" 1
68 2 9 DC H1' 2 9 DC H3' . . 3.200 3.776 3.759 3.788 0.588 2 9 [*+*****-*] 1
69 2 9 DC Q2' 2 9 DC H3' . . 2.290 2.212 2.206 2.216 . 0 0 "[ . ]" 1
70 2 8 DT H6 2 9 DC H6 . . 3.170 4.863 4.764 4.944 1.774 9 9 [**-*****+] 1
71 2 9 DC Q2' 2 9 DC H6 . . 2.030 2.246 2.212 2.269 0.239 3 0 "[ . ]" 1
72 2 9 DC H3' 2 9 DC H6 . . 3.330 4.126 4.098 4.165 0.835 8 9 [*-*****+*] 1
73 2 8 DT Q2' 2 9 DC H5 . . 2.200 2.992 2.879 3.112 0.912 6 9 [*-***+***] 1
74 2 8 DT H6 2 9 DC H5 . . 3.260 3.842 3.730 3.980 0.720 7 7 "[*- **+**]" 1
75 2 9 DC H1' 2 9 DC H5 . . 3.730 5.467 5.465 5.468 1.738 6 9 [****-+***] 1
76 2 9 DC Q2' 2 9 DC H5 . . 3.050 4.274 4.255 4.307 1.257 7 9 [**-***+**] 1
77 2 8 DT H1' 2 9 DC H5 . . 2.480 4.414 4.282 4.535 2.055 6 9 [***-*+***] 1
78 2 9 DC H2' 2 9 DC H2'' . . 1.690 1.784 1.783 1.785 0.095 6 0 "[ . ]" 1
79 2 9 DC H5 2 9 DC H6 . . 2.230 2.456 2.454 2.460 0.230 3 0 "[ . ]" 1
80 2 9 DC H1' 2 10 DC Q2' . . 2.740 4.979 4.896 5.071 2.331 3 9 [**+**-***] 1
81 2 9 DC Q2' 2 10 DC Q2' . . 2.480 3.618 3.504 3.731 1.251 4 9 [*-*+*****] 1
82 2 10 DC H1' 2 10 DC Q2' . . 1.460 2.289 2.280 2.294 0.834 6 9 [***-*+***] 1
83 2 10 DC H1' 2 10 DC H3' . . 3.210 3.759 3.742 3.772 0.562 4 9 [***+*-***] 1
84 2 10 DC Q2' 2 10 DC H3' . . 2.150 2.213 2.211 2.216 0.066 4 0 "[ . ]" 1
85 2 9 DC H1' 2 10 DC H6 . . 2.140 3.715 3.559 3.797 1.657 5 9 [****+**-*] 1
86 2 9 DC Q2' 2 10 DC H6 . . 2.260 2.243 2.213 2.285 0.025 8 0 "[ . ]" 1
87 2 10 DC H1' 2 10 DC H6 . . 2.430 3.749 3.745 3.754 1.324 2 9 [*+*****-*] 1
88 2 10 DC Q2' 2 10 DC H6 . . 1.790 2.277 2.252 2.306 0.516 8 3 "[ - . +*]" 1
89 2 9 DC H1' 2 10 DC H5 . . 3.230 4.784 4.578 4.953 1.723 5 9 [***-+****] 1
90 2 9 DC Q2' 2 10 DC H5 . . 3.250 3.259 3.060 3.362 0.112 5 0 "[ . ]" 1
91 2 10 DC Q2' 2 10 DC H5 . . 2.830 4.328 4.303 4.346 1.516 7 9 [-*****+**] 1
92 2 10 DC H3' 2 10 DC H5 . . 3.610 6.587 6.564 6.615 3.005 2 9 [*+*****-*] 1
93 2 10 DC H2' 2 10 DC H2'' . . 1.400 1.787 1.786 1.788 0.388 3 0 "[ . ]" 1
94 2 10 DC H5 2 10 DC H6 . . 2.210 2.454 2.453 2.457 0.247 8 0 "[ . ]" 1
95 1 11 DG H1' 1 11 DG Q2' . . 1.990 2.316 2.313 2.320 0.330 1 0 "[ . ]" 1
96 1 11 DG H1' 1 11 DG H3' . . 3.180 3.685 3.669 3.706 0.526 9 5 "[ - .***+]" 1
97 1 11 DG Q2' 1 11 DG H3' . . 2.080 2.229 2.225 2.235 0.155 7 0 "[ . ]" 1
98 1 11 DG H8 2 10 DC Q2' . . 2.760 30.406 30.065 30.538 27.778 1 9 [+***-****] 1
99 1 11 DG H1' 1 11 DG H8 . . 3.390 3.908 3.902 3.912 0.522 1 9 [+**-*****] 1
100 1 11 DG Q2' 1 11 DG H8 . . 2.000 2.358 2.336 2.388 0.388 1 0 "[ . ]" 1
101 1 11 DG H3' 1 11 DG H8 . . 3.010 4.610 4.563 4.638 1.628 5 9 [****+***-] 1
102 1 11 DG H2' 1 11 DG H2'' . . 1.700 1.799 1.797 1.800 0.100 3 0 "[ . ]" 1
103 1 1 DC H1' 1 1 DC Q2' . . 2.240 2.246 2.237 2.251 0.011 6 0 "[ . ]" 1
104 1 1 DC H1' 1 1 DC H3' . . 3.370 3.828 3.809 3.856 0.486 5 0 "[ . ]" 1
105 1 1 DC Q2' 1 1 DC H3' . . 2.110 2.213 2.204 2.218 0.108 3 0 "[ . ]" 1
106 1 1 DC Q2' 1 1 DC H6 . . 1.740 2.207 2.185 2.221 0.481 9 0 "[ . ]" 1
107 1 1 DC Q2' 1 1 DC H5 . . 3.030 4.263 4.238 4.281 1.251 3 9 [**+*-****] 1
108 1 1 DC H2' 1 1 DC H2'' . . 1.400 1.780 1.776 1.783 0.383 2 0 "[ . ]" 1
109 1 1 DC H3' 1 1 DC H6 . . 2.940 4.041 3.952 4.092 1.152 9 9 [****-***+] 1
110 1 1 DC H5 1 1 DC H6 . . 1.730 2.441 2.438 2.444 0.714 7 9 [**-***+**] 1
111 1 1 DC Q2' 1 2 DG Q2' . . 2.650 3.123 3.073 3.171 0.521 8 3 "[ -* + ]" 1
112 1 2 DG H1' 1 2 DG Q2' . . 1.900 2.307 2.303 2.312 0.412 5 0 "[ . ]" 1
113 1 2 DG H1' 1 2 DG H3' . . 3.050 3.724 3.711 3.738 0.688 9 9 [*******-+] 1
114 1 1 DC H1' 1 2 DG H8 . . 3.380 3.740 3.677 3.823 0.443 4 0 "[ . ]" 1
115 1 1 DC Q2' 1 2 DG H8 . . 2.400 2.306 2.235 2.393 . 0 0 "[ . ]" 1
116 1 1 DC H6 1 2 DG H8 . . 3.150 4.186 4.101 4.284 1.134 2 9 [*+******-] 1
117 1 2 DG H1' 1 2 DG H8 . . 3.100 3.916 3.911 3.919 0.819 9 9 [-*******+] 1
118 1 2 DG H3' 1 2 DG H8 . . 3.430 4.533 4.499 4.568 1.138 8 9 [*******+-] 1
119 1 1 DC H1' 1 2 DG Q2' . . 3.520 4.623 4.569 4.708 1.188 9 9 [**-*****+] 1
120 1 3 DG H1' 1 3 DG Q2' . . 1.470 2.294 2.289 2.299 0.829 9 9 [*****-**+] 1
121 1 3 DG H1' 1 3 DG H3' . . 3.020 3.772 3.750 3.797 0.777 6 9 [*-***+***] 1
122 1 3 DG Q2' 1 3 DG H3' . . 2.190 2.219 2.208 2.224 0.034 2 0 "[ . ]" 1
123 1 2 DG H1' 1 3 DG H8 . . 2.730 3.600 3.507 3.701 0.971 4 9 [**-+*****] 1
124 1 2 DG H3' 1 3 DG H8 . . 4.760 5.302 5.218 5.394 0.634 2 7 "[*+**-* * ]" 1
125 1 3 DG H1' 1 3 DG H8 . . 3.090 3.911 3.907 3.915 0.825 2 9 [*+**-****] 1
126 1 3 DG Q2' 1 3 DG H8 . . 2.170 2.435 2.401 2.469 0.299 6 0 "[ . ]" 1
127 1 3 DG H3' 1 3 DG H8 . . 3.250 4.454 4.386 4.512 1.262 2 9 [*+***-***] 1
128 1 4 DA H1' 1 4 DA Q2' . . 2.050 2.267 2.257 2.276 0.226 7 0 "[ . ]" 1
129 1 4 DA H1' 1 4 DA H3' . . 3.360 3.845 3.828 3.860 0.500 5 1 "[ + ]" 1
130 1 3 DG H1' 1 4 DA H8 . . 2.700 3.740 3.624 3.879 1.179 6 9 [***-*+***] 1
131 1 3 DG Q2' 1 4 DA H8 . . 3.190 2.279 2.205 2.331 . 0 0 "[ . ]" 1
132 1 3 DG H8 1 4 DA H8 . . 3.630 5.040 4.968 5.122 1.492 3 9 [**+**-***] 1
133 1 4 DA H1' 1 4 DA H8 . . 3.250 3.910 3.907 3.914 0.664 6 9 [**-**+***] 1
134 1 4 DA Q2' 1 4 DA H8 . . 2.410 2.363 2.330 2.388 . 0 0 "[ . ]" 1
135 1 4 DA H2 2 9 DC H1' . . 3.560 3.925 3.870 4.002 0.442 8 0 "[ . ]" 1
136 1 4 DA H1' 1 4 DA H2 . . 4.130 4.493 4.481 4.504 0.374 8 0 "[ . ]" 1
137 1 4 DA H2 1 5 DC H1' . . 3.710 4.316 4.217 4.490 0.780 3 9 [-*+******] 1
138 1 4 DA H1' 1 5 DC Q2' . . 5.030 4.771 4.722 4.819 . 0 0 "[ . ]" 1
139 1 5 DC H1' 1 5 DC Q2' . . 1.720 2.300 2.294 2.304 0.584 6 9 [*****+**-] 1
140 1 5 DC H1' 1 5 DC H3' . . 3.440 3.707 3.684 3.734 0.294 9 0 "[ . ]" 1
141 1 5 DC Q2' 1 5 DC H3' . . 2.160 2.221 2.214 2.229 0.069 6 0 "[ . ]" 1
142 1 4 DA H1' 1 5 DC H6 . . 2.930 3.852 3.782 3.933 1.003 4 9 [***+**-**] 1
143 1 4 DA Q2' 1 5 DC H6 . . 2.110 2.245 2.230 2.283 0.173 1 0 "[ . ]" 1
144 1 4 DA H3' 1 5 DC H6 . . 3.800 4.850 4.785 4.922 1.122 1 9 [+***-****] 1
145 1 4 DA H8 1 5 DC H6 . . 3.570 4.680 4.534 4.805 1.235 2 9 [*+*-*****] 1
146 1 5 DC H1' 1 5 DC H6 . . 3.200 3.761 3.757 3.765 0.565 4 9 [***+**-**] 1
147 1 5 DC Q2' 1 5 DC H6 . . 1.980 2.202 2.181 2.217 0.237 1 0 "[ . ]" 1
148 1 5 DC H3' 1 5 DC H6 . . 3.420 4.275 4.217 4.324 0.904 3 9 [**+*****-] 1
149 1 4 DA H1' 1 5 DC H5 . . 3.370 4.982 4.905 5.092 1.722 4 9 [*-*+*****] 1
150 1 4 DA Q2' 1 5 DC H5 . . 2.850 3.289 3.254 3.376 0.526 1 1 "[+ . ]" 1
151 1 4 DA H8 1 5 DC H5 . . 3.350 3.775 3.662 3.877 0.527 2 2 "[ + . -]" 1
152 1 5 DC Q2' 1 5 DC H5 . . 3.230 4.295 4.273 4.308 1.078 6 9 [****-+***] 1
153 1 4 DA H1' 1 5 DC H1' . . 4.200 4.862 4.795 4.919 0.719 8 9 [-******+*] 1
154 1 5 DC H2' 1 5 DC H2'' . . 1.750 1.789 1.786 1.791 0.041 3 0 "[ . ]" 1
155 1 7 DA H1' 1 7 DA Q2' . . 2.060 2.292 2.281 2.297 0.237 7 0 "[ . ]" 1
156 1 7 DA H1' 1 7 DA H3' . . 3.430 3.780 3.766 3.809 0.379 2 0 "[ . ]" 1
157 1 7 DA H1' 1 7 DA H8 . . 3.160 3.920 3.915 3.923 0.763 5 9 [****+*-**] 1
158 1 7 DA Q2' 1 7 DA H8 . . 2.290 2.451 2.418 2.515 0.225 9 0 "[ . ]" 1
159 1 7 DA H3' 1 7 DA H8 . . 3.000 4.415 4.344 4.453 1.453 8 9 [*-*****+*] 1
160 1 7 DA H1' 1 7 DA H2 . . 3.560 4.459 4.445 4.483 0.923 7 9 [**-***+**] 1
161 1 7 DA H2 1 8 DG H1' . . 4.510 4.440 4.347 4.557 0.047 5 0 "[ . ]" 1
162 1 7 DA H1' 1 8 DG Q2' . . 2.840 4.891 4.844 4.989 2.149 9 9 [**-*****+] 1
163 1 8 DG H1' 1 8 DG Q2' . . 2.200 2.296 2.280 2.301 0.101 2 0 "[ . ]" 1
164 1 8 DG H1' 1 8 DG H3' . . 3.220 3.765 3.754 3.789 0.569 9 9 [*-******+] 1
165 1 8 DG Q2' 1 8 DG H3' . . 2.250 2.221 2.217 2.225 . 0 0 "[ . ]" 1
166 1 7 DA H1' 1 8 DG H8 . . 3.450 3.724 3.617 3.772 0.322 7 0 "[ . ]" 1
167 1 7 DA Q2' 1 8 DG H8 . . 2.430 2.289 2.156 2.370 . 0 0 "[ . ]" 1
168 1 7 DA H3' 1 8 DG H8 . . 4.280 5.024 4.840 5.132 0.852 6 9 [*****+**-] 1
169 1 7 DA H8 1 8 DG H8 . . 3.510 4.784 4.705 5.063 1.553 9 9 [******-*+] 1
170 1 8 DG H1' 1 8 DG H8 . . 3.160 3.910 3.908 3.911 0.751 3 9 [**+-*****] 1
171 1 8 DG Q2' 1 8 DG H8 . . 2.160 2.361 2.338 2.389 0.229 1 0 "[ . ]" 1
172 1 8 DG H3' 1 8 DG H8 . . 3.410 4.450 4.400 4.477 1.067 3 9 [**+*****-] 1
173 1 7 DA H1' 1 8 DG H3' . . 4.200 5.869 5.827 5.979 1.779 9 9 [*******-+] 1
174 1 8 DG H2' 1 8 DG H2'' . . 1.400 1.787 1.783 1.789 0.389 2 0 "[ . ]" 1
175 1 9 DA H1' 1 9 DA Q2' . . 1.500 2.279 2.272 2.284 0.784 3 9 [**+-*****] 1
176 1 9 DA H1' 1 9 DA H3' . . 3.320 3.822 3.809 3.832 0.512 8 5 "[ * *. *+-]" 1
177 1 8 DG H1' 1 9 DA H8 . . 3.010 3.609 3.504 3.698 0.688 9 8 "[***-** *+]" 1
178 1 8 DG Q2' 1 9 DA H8 . . 2.400 2.379 2.298 2.453 0.053 3 0 "[ . ]" 1
179 1 8 DG H3' 1 9 DA H8 . . 4.190 5.122 5.000 5.221 1.031 3 9 [**+-*****] 1
180 1 8 DG H8 1 9 DA H8 . . 4.380 4.844 4.667 5.085 0.705 4 3 "[- +. * ]" 1
181 1 9 DA H1' 1 9 DA H8 . . 3.030 3.911 3.909 3.913 0.883 6 9 [*****+-**] 1
182 1 9 DA Q2' 1 9 DA H8 . . 2.240 2.426 2.364 2.492 0.252 3 0 "[ . ]" 1
183 1 9 DA H3' 1 9 DA H8 . . 3.020 4.324 4.281 4.364 1.344 3 9 [**+****-*] 1
184 1 10 DA H1' 1 10 DA Q2' . . 1.790 2.287 2.277 2.293 0.503 4 2 "[ +. - ]" 1
185 1 10 DA H1' 1 10 DA H3' . . 3.330 3.796 3.765 3.812 0.482 1 0 "[ . ]" 1
186 1 9 DA H1' 1 10 DA H8 . . 3.110 3.758 3.641 3.822 0.712 2 9 [*+*-*****] 1
187 1 10 DA H1' 1 10 DA H8 . . 3.020 3.914 3.911 3.916 0.896 8 9 [**-****+*] 1
188 1 10 DA H2 2 3 DT H1' . . 4.200 4.229 4.168 4.334 0.134 2 0 "[ . ]" 1
189 1 9 DA H2 1 10 DA H2 . . 3.670 4.092 4.015 4.211 0.541 6 3 "[ - *+ ]" 1
190 1 10 DA Q2' 1 11 DG Q2' . . 2.460 3.232 3.182 3.269 0.809 9 9 [-*******+] 1
191 1 10 DA Q2' 1 11 DG H8 . . 2.620 2.517 2.410 2.621 0.001 3 0 "[ . ]" 1
192 1 10 DA H3' 1 11 DG H8 . . 3.820 5.175 5.030 5.317 1.497 4 9 [***+***-*] 1
193 1 10 DA H8 1 11 DG H8 . . 3.590 4.404 4.227 4.492 0.902 8 9 [-******+*] 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 42
_Distance_constraint_stats_list.Viol_count 377
_Distance_constraint_stats_list.Viol_total 329.980
_Distance_constraint_stats_list.Viol_max 0.244
_Distance_constraint_stats_list.Viol_rms 0.0515
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0970
_Distance_constraint_stats_list.Viol_average_violations_only 0.0973
_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 3.853 0.116 9 0 "[ . ]"
1 2 DG 3.209 0.088 5 0 "[ . ]"
1 3 DG 3.414 0.093 5 0 "[ . ]"
1 4 DA 3.854 0.198 5 0 "[ . ]"
1 5 DC 3.622 0.105 4 0 "[ . ]"
1 7 DA 3.580 0.220 7 0 "[ . ]"
1 8 DG 2.993 0.094 2 0 "[ . ]"
1 9 DA 4.141 0.244 5 0 "[ . ]"
1 10 DA 4.001 0.235 2 0 "[ . ]"
1 11 DG 3.998 0.119 2 0 "[ . ]"
2 1 DC 3.998 0.119 2 0 "[ . ]"
2 2 DT 4.001 0.235 2 0 "[ . ]"
2 3 DT 4.141 0.244 5 0 "[ . ]"
2 4 DC 2.993 0.094 2 0 "[ . ]"
2 5 DT 3.580 0.220 7 0 "[ . ]"
2 7 DG 3.622 0.105 4 0 "[ . ]"
2 8 DT 3.854 0.198 5 0 "[ . ]"
2 9 DC 3.414 0.093 5 0 "[ . ]"
2 10 DC 3.209 0.088 5 0 "[ . ]"
2 11 DG 3.853 0.116 9 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 11 DG O6 2 1 DC H42 . . 1.800 1.897 1.870 1.919 0.119 2 0 "[ . ]" 2
2 1 11 DG H1 2 1 DC N3 . . 1.840 1.932 1.924 1.940 0.100 4 0 "[ . ]" 2
3 1 11 DG N1 2 1 DC N3 . . 2.850 2.936 2.929 2.944 0.094 4 0 "[ . ]" 2
4 1 11 DG O6 2 1 DC N4 . . 2.810 2.907 2.882 2.929 0.119 2 0 "[ . ]" 2
5 1 11 DG H22 2 1 DC O2 . . 1.750 1.823 1.812 1.839 0.089 9 0 "[ . ]" 2
6 1 10 DA N1 2 2 DT H3 . . 1.710 1.916 1.883 1.945 0.235 2 0 "[ . ]" 2
7 1 10 DA N1 2 2 DT N3 . . 2.720 2.920 2.886 2.947 0.227 2 0 "[ . ]" 2
8 1 10 DA H62 2 2 DT O4 . . 1.840 1.878 1.847 1.908 0.068 4 0 "[ . ]" 2
9 1 9 DA N1 2 3 DT H3 . . 1.710 1.930 1.914 1.954 0.244 5 0 "[ . ]" 2
10 1 9 DA N1 2 3 DT N3 . . 2.720 2.920 2.908 2.942 0.222 5 0 "[ . ]" 2
11 1 9 DA H62 2 3 DT O4 . . 1.840 1.881 1.864 1.892 0.052 7 0 "[ . ]" 2
12 1 8 DG O6 2 4 DC H42 . . 1.800 1.854 1.843 1.869 0.069 9 0 "[ . ]" 2
13 1 8 DG H1 2 4 DC N3 . . 1.840 1.920 1.909 1.932 0.092 1 0 "[ . ]" 2
14 1 8 DG N1 2 4 DC N3 . . 2.850 2.917 2.908 2.926 0.076 1 0 "[ . ]" 2
15 1 8 DG O6 2 4 DC N4 . . 2.810 2.866 2.855 2.880 0.070 9 0 "[ . ]" 2
16 1 8 DG H22 2 4 DC O2 . . 1.750 1.826 1.813 1.844 0.094 2 0 "[ . ]" 2
17 1 7 DA N1 2 5 DT H3 . . 1.710 1.892 1.872 1.930 0.220 7 0 "[ . ]" 2
18 1 7 DA N1 2 5 DT N3 . . 2.720 2.900 2.876 2.939 0.219 7 0 "[ . ]" 2
19 1 7 DA H62 2 5 DT O4 . . 1.840 1.875 1.835 1.902 0.062 5 0 "[ . ]" 2
20 1 5 DC N3 2 7 DG H1 . . 1.840 1.938 1.934 1.945 0.105 4 0 "[ . ]" 2
21 1 5 DC O2 2 7 DG H22 . . 1.750 1.800 1.794 1.809 0.059 5 0 "[ . ]" 2
22 1 5 DC N3 2 7 DG N1 . . 2.850 2.933 2.931 2.936 0.086 4 0 "[ . ]" 2
23 1 5 DC H42 2 7 DG O6 . . 1.800 1.886 1.873 1.897 0.097 4 0 "[ . ]" 2
24 1 5 DC N4 2 7 DG O6 . . 2.810 2.896 2.884 2.905 0.095 4 0 "[ . ]" 2
25 1 4 DA N1 2 8 DT H3 . . 1.710 1.899 1.893 1.908 0.198 5 0 "[ . ]" 2
26 1 4 DA N1 2 8 DT N3 . . 2.720 2.906 2.900 2.914 0.194 5 0 "[ . ]" 2
27 1 4 DA H62 2 8 DT O4 . . 1.840 1.893 1.882 1.900 0.060 3 0 "[ . ]" 2
28 1 3 DG O6 2 9 DC H42 . . 1.800 1.877 1.865 1.890 0.090 2 0 "[ . ]" 2
29 1 3 DG H1 2 9 DC N3 . . 1.840 1.924 1.917 1.933 0.093 5 0 "[ . ]" 2
30 1 3 DG N1 2 9 DC N3 . . 2.850 2.920 2.915 2.923 0.073 7 0 "[ . ]" 2
31 1 3 DG O6 2 9 DC N4 . . 2.810 2.889 2.878 2.903 0.093 2 0 "[ . ]" 2
32 1 3 DG H22 2 9 DC O2 . . 1.750 1.820 1.809 1.838 0.088 5 0 "[ . ]" 2
33 1 2 DG O6 2 10 DC H42 . . 1.800 1.875 1.861 1.883 0.083 9 0 "[ . ]" 2
34 1 2 DG H1 2 10 DC N3 . . 1.840 1.920 1.913 1.928 0.088 5 0 "[ . ]" 2
35 1 2 DG N1 2 10 DC N3 . . 2.850 2.918 2.914 2.922 0.072 5 0 "[ . ]" 2
36 1 2 DG O6 2 10 DC N4 . . 2.810 2.884 2.870 2.892 0.082 9 0 "[ . ]" 2
37 1 2 DG H22 2 10 DC O2 . . 1.750 1.809 1.798 1.828 0.078 5 0 "[ . ]" 2
38 1 1 DC N3 2 11 DG H1 . . 1.840 1.932 1.925 1.943 0.103 5 0 "[ . ]" 2
39 1 1 DC O2 2 11 DG H22 . . 1.750 1.830 1.814 1.846 0.096 4 0 "[ . ]" 2
40 1 1 DC N3 2 11 DG N1 . . 2.850 2.933 2.924 2.946 0.096 5 0 "[ . ]" 2
41 1 1 DC H42 2 11 DG O6 . . 1.800 1.886 1.873 1.915 0.115 9 0 "[ . ]" 2
42 1 1 DC N4 2 11 DG O6 . . 2.810 2.897 2.883 2.926 0.116 9 0 "[ . ]" 2
stop_
save_
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