NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428118 |
2i2h   |
15069 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i2h
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 204
_Distance_constraint_stats_list.Viol_count 1783
_Distance_constraint_stats_list.Viol_total 26390.139
_Distance_constraint_stats_list.Viol_max 3.395
_Distance_constraint_stats_list.Viol_rms 0.5058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2673
_Distance_constraint_stats_list.Viol_average_violations_only 0.6728
_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 3 THR 19.906 1.779 1 6 "[+ **. 1 * - 2 *]"
1 4 LEU 114.804 2.275 13 22 [-***********+*********]
1 5 SER 20.131 1.469 4 12 "[- *+* **** * .** 2 *]"
1 6 THR 207.463 2.982 5 22 [****+***************-*]
1 7 PHE 245.160 3.395 9 22 [********+****-********]
1 8 PHE 245.561 3.395 9 22 [**-*****+*************]
1 9 ARG 242.530 2.982 5 22 [-***+*****************]
1 10 LEU 204.571 2.158 2 22 [*+************-*******]
1 11 PHE 127.727 1.504 13 22 [**-*********+*********]
1 12 ASN 113.335 1.540 20 22 [*****-*************+**]
1 13 ARG 58.523 2.132 8 22 [*******+******-*******]
1 14 SER 67.602 2.132 8 22 [*******+****-*********]
1 15 PHE 215.337 2.904 5 22 [****+*********-*******]
1 16 THR 118.034 2.904 5 22 [****+****-************]
1 17 GLN 23.499 1.581 7 13 "[* * *-+* * **** * *]"
1 18 ALA 1.234 1.234 1 1 "[+ . 1 . 2 ]"
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 3 THR H 1 3 THR HA 2.500 . 3.250 2.880 1.509 3.003 0.491 1 0 "[ . 1 . 2 ]" 1
2 1 3 THR H 1 3 THR HB 3.500 2.900 4.250 3.218 1.678 3.793 1.222 1 1 "[+ . 1 . 2 ]" 1
3 1 3 THR H 1 3 THR MG 3.750 3.070 4.550 3.262 1.291 4.006 1.779 1 2 "[+ -. 1 . 2 ]" 1
4 1 3 THR HA 1 3 THR HB 2.000 . 2.500 2.727 1.291 3.031 0.531 12 3 "[ . 1 + - 2 *]" 1
5 1 3 THR HA 1 3 THR MG 2.250 . 2.870 2.060 1.224 2.375 0.626 1 1 "[+ . 1 . 2 ]" 1
6 1 4 LEU H 1 4 LEU HA 3.000 2.400 3.750 2.600 2.366 2.874 0.034 20 0 "[ . 1 . 2 ]" 1
7 1 4 LEU H 1 4 LEU QB 3.500 2.900 4.250 2.564 1.957 3.419 0.943 17 11 "[- ** **** * .*+ 2 *]" 1
8 1 4 LEU HA 1 4 LEU QB 3.000 2.400 3.250 2.475 2.300 2.550 0.100 18 0 "[ . 1 . 2 ]" 1
9 1 4 LEU HA 1 4 LEU QD 3.750 3.070 4.250 2.394 1.847 3.049 1.223 19 13 "[* .-**** ** . *+***]" 1
10 1 4 LEU MD1 1 4 LEU MD2 1.700 . 2.200 1.928 0.909 2.079 0.791 1 1 "[+ . 1 . 2 ]" 1
11 1 5 SER H 1 5 SER HA 3.500 2.900 4.250 2.813 2.780 2.843 0.120 3 0 "[ . 1 . 2 ]" 1
12 1 5 SER HA 1 5 SER QB 3.000 2.400 3.250 2.343 2.175 2.546 0.225 19 0 "[ . 1 . 2 ]" 1
13 1 6 THR H 1 6 THR HA 2.500 . 3.250 2.801 2.777 2.818 . 0 0 "[ . 1 . 2 ]" 1
14 1 6 THR H 1 6 THR HB 2.750 2.200 3.500 3.427 3.381 3.470 . 0 0 "[ . 1 . 2 ]" 1
15 1 6 THR H 1 6 THR MG 5.000 4.250 5.850 2.775 2.595 2.946 1.655 14 22 [*********-***+********] 1
16 1 6 THR HA 1 6 THR HB 2.500 . 3.250 2.732 2.684 2.774 . 0 0 "[ . 1 . 2 ]" 1
17 1 6 THR HA 1 6 THR MG 3.500 2.900 4.250 2.058 1.949 2.234 0.951 12 22 [-**********+**********] 1
18 1 6 THR HB 1 6 THR MG 2.250 . 2.870 2.121 2.044 2.146 . 0 0 "[ . 1 . 2 ]" 1
19 1 7 PHE H 1 7 PHE HA 2.000 . 2.500 2.758 2.755 2.767 0.267 14 0 "[ . 1 . 2 ]" 1
20 1 7 PHE H 1 7 PHE QB 2.250 . 2.870 2.097 1.961 2.428 . 0 0 "[ . 1 . 2 ]" 1
21 1 7 PHE H 1 7 PHE QD 4.000 3.250 4.850 2.664 1.872 3.458 1.378 15 13 "[* - * * *1 *+*** ***]" 1
22 1 7 PHE H 1 7 PHE QE 5.000 4.250 5.850 4.799 4.114 5.658 0.136 18 0 "[ . 1 . 2 ]" 1
23 1 7 PHE HA 1 7 PHE QB 2.000 . 2.500 2.514 2.409 2.551 0.051 2 0 "[ . 1 . 2 ]" 1
24 1 7 PHE HA 1 7 PHE QD 2.500 . 3.250 2.511 1.965 2.970 0.035 6 0 "[ . 1 . 2 ]" 1
25 1 7 PHE HA 1 7 PHE QE 5.000 4.250 5.850 4.234 4.022 4.453 0.228 6 0 "[ . 1 . 2 ]" 1
26 1 7 PHE QB 1 7 PHE QD 2.500 . 3.250 2.165 1.859 2.265 0.141 1 0 "[ . 1 . 2 ]" 1
27 1 7 PHE QB 1 7 PHE QE 4.000 3.250 4.850 3.960 3.621 4.001 . 0 0 "[ . 1 . 2 ]" 1
28 1 8 PHE H 1 8 PHE HA 2.500 . 3.250 2.889 2.883 2.900 . 0 0 "[ . 1 . 2 ]" 1
29 1 8 PHE H 1 8 PHE QB 2.250 . 2.870 2.033 1.928 2.173 . 0 0 "[ . 1 . 2 ]" 1
30 1 8 PHE H 1 8 PHE QD 4.000 3.250 4.850 3.609 2.216 4.132 1.034 18 2 "[ . - . + 2 ]" 1
31 1 8 PHE HA 1 8 PHE QB 1.850 . 2.350 2.476 2.319 2.551 0.201 11 0 "[ . 1 . 2 ]" 1
32 1 8 PHE HA 1 8 PHE QD 2.500 . 3.250 2.568 1.931 2.990 0.069 3 0 "[ . 1 . 2 ]" 1
33 1 8 PHE QB 1 8 PHE QD 2.500 . 3.250 2.142 1.459 2.261 0.541 1 1 "[+ . 1 . 2 ]" 1
34 1 8 PHE QB 1 8 PHE QE 5.000 4.250 5.850 3.936 3.147 4.000 1.103 1 1 "[+ . 1 . 2 ]" 1
35 1 9 ARG H 1 9 ARG HA 3.000 2.400 3.750 2.885 2.875 2.897 . 0 0 "[ . 1 . 2 ]" 1
36 1 9 ARG H 1 9 ARG QB 3.500 2.900 3.750 2.152 2.026 2.417 0.874 20 21 "[*******-******* ***+**]" 1
37 1 9 ARG H 1 9 ARG QG 4.000 3.250 4.850 3.560 1.959 3.999 1.291 16 4 "[ - . * 1 .+* 2 ]" 1
38 1 9 ARG H 1 9 ARG QD 4.000 3.250 4.850 4.110 3.691 4.548 . 0 0 "[ . 1 . 2 ]" 1
39 1 9 ARG HA 1 9 ARG QB 3.000 2.400 3.250 2.442 2.356 2.515 0.044 16 0 "[ . 1 . 2 ]" 1
40 1 9 ARG HA 1 9 ARG QG 3.250 2.650 4.000 2.330 2.073 3.004 0.577 11 4 "[- . * *+ . 2 ]" 1
41 1 9 ARG HA 1 9 ARG QD 3.000 2.400 3.750 3.213 1.897 4.048 0.503 22 1 "[ . 1 . 2 +]" 1
42 1 9 ARG QB 1 9 ARG QD 3.000 2.400 3.250 2.102 1.877 2.426 0.523 1 1 "[+ . 1 . 2 ]" 1
43 1 9 ARG QB 1 9 ARG QG 2.500 . 3.250 2.042 1.579 2.105 0.421 1 0 "[ . 1 . 2 ]" 1
44 1 9 ARG QD 1 9 ARG QG 2.500 . 3.250 2.023 0.893 2.112 1.107 1 1 "[+ . 1 . 2 ]" 1
45 1 10 LEU H 1 10 LEU HA 3.250 2.650 4.000 2.887 2.874 2.903 . 0 0 "[ . 1 . 2 ]" 1
46 1 10 LEU H 1 10 LEU QB 3.750 3.070 4.550 2.051 1.923 2.177 1.147 19 22 [********-*********+***] 1
47 1 10 LEU H 1 10 LEU HG 3.750 3.070 4.550 4.182 3.423 4.464 . 0 0 "[ . 1 . 2 ]" 1
48 1 10 LEU H 1 10 LEU QD 4.000 3.250 4.850 3.400 2.711 3.668 0.539 17 1 "[ . 1 . + 2 ]" 1
49 1 10 LEU HA 1 10 LEU HG 3.000 2.400 3.750 2.511 1.950 3.550 0.450 18 0 "[ . 1 . 2 ]" 1
50 1 10 LEU HA 1 10 LEU QD 2.500 2.400 3.250 2.473 1.690 3.075 0.710 22 3 "[ . 1 *- 2 +]" 1
51 1 11 PHE H 1 11 PHE HA 3.000 2.400 3.750 2.875 2.856 2.897 . 0 0 "[ . 1 . 2 ]" 1
52 1 11 PHE H 1 11 PHE QB 3.000 2.900 3.750 2.026 1.925 2.160 0.975 2 22 [*+*-******************] 1
53 1 11 PHE H 1 11 PHE QD 3.750 3.070 4.550 3.547 2.173 4.121 0.897 6 2 "[ .+ 1 - 2 ]" 1
54 1 11 PHE H 1 11 PHE QE 5.000 4.250 5.850 5.591 4.538 6.161 0.311 4 0 "[ . 1 . 2 ]" 1
55 1 11 PHE HA 1 11 PHE QB 2.750 2.400 3.500 2.501 2.397 2.550 0.003 4 0 "[ . 1 . 2 ]" 1
56 1 11 PHE HA 1 11 PHE QD 3.000 2.400 3.750 2.579 1.878 3.068 0.522 9 1 "[ . +1 . 2 ]" 1
57 1 11 PHE HA 1 11 PHE QE 5.000 4.250 5.850 4.273 3.962 4.561 0.288 1 0 "[ . 1 . 2 ]" 1
58 1 11 PHE QB 1 11 PHE QD 3.000 2.650 3.750 2.162 1.807 2.278 0.843 1 4 "[+ -. 1* . 2* ]" 1
59 1 11 PHE QB 1 11 PHE QE 5.000 4.250 5.850 3.953 3.496 4.003 0.754 1 1 "[+ . 1 . 2 ]" 1
60 1 12 ASN H 1 12 ASN HA 3.250 2.650 4.000 2.873 2.854 2.897 . 0 0 "[ . 1 . 2 ]" 1
61 1 12 ASN H 1 12 ASN QB 3.500 3.070 4.250 2.079 1.931 2.172 1.139 2 22 [*+**********-*********] 1
62 1 12 ASN HA 1 12 ASN QB 3.000 2.400 3.500 2.449 2.335 2.548 0.065 14 0 "[ . 1 . 2 ]" 1
63 1 13 ARG HA 1 13 ARG QG 4.000 3.250 4.850 2.350 1.936 3.351 1.314 16 20 "[******* **** *-+******]" 1
64 1 14 SER HA 1 14 SER QB 2.500 . 3.250 2.375 2.201 2.535 . 0 0 "[ . 1 . 2 ]" 1
65 1 15 PHE H 1 15 PHE HA 3.500 2.900 4.250 2.872 2.838 2.920 0.062 13 0 "[ . 1 . 2 ]" 1
66 1 15 PHE H 1 15 PHE QB 3.750 3.250 4.550 2.044 1.927 2.186 1.323 3 22 [**+**-****************] 1
67 1 15 PHE H 1 15 PHE QD 4.000 3.250 4.850 3.691 2.714 4.146 0.536 18 1 "[ . 1 . + 2 ]" 1
68 1 15 PHE HA 1 15 PHE QB 3.000 2.400 3.500 2.453 2.304 2.549 0.096 12 0 "[ . 1 . 2 ]" 1
69 1 15 PHE HA 1 15 PHE QD 3.500 2.900 4.250 2.653 1.934 3.161 0.966 20 5 "[ * 1 -** + ]" 1
70 1 15 PHE HA 1 15 PHE QE 5.000 4.250 5.850 4.374 3.940 4.810 0.310 1 0 "[ . 1 . 2 ]" 1
71 1 15 PHE QB 1 15 PHE QD 3.500 2.900 4.250 2.153 1.617 2.274 1.283 1 22 [+******************-**] 1
72 1 15 PHE QB 1 15 PHE QE 5.000 4.250 5.850 3.946 3.357 4.002 0.893 1 1 "[+ . 1 . 2 ]" 1
73 1 16 THR H 1 16 THR HA 3.000 2.400 3.750 2.866 2.760 2.960 . 0 0 "[ . 1 . 2 ]" 1
74 1 16 THR H 1 16 THR HB 4.000 3.250 4.850 2.749 2.202 3.548 1.048 6 14 "[** **+** ****-.* *2 ]" 1
75 1 16 THR H 1 16 THR MG 3.750 3.070 4.550 3.342 2.123 3.747 0.947 15 3 "[ . 1 + - 2* ]" 1
76 1 16 THR HA 1 16 THR MG 1.850 . 2.350 2.290 1.981 2.536 0.186 16 0 "[ . 1 . 2 ]" 1
77 1 16 THR HB 1 16 THR MG 2.000 . 2.500 2.091 1.420 2.146 0.280 1 0 "[ . 1 . 2 ]" 1
78 1 17 GLN HA 1 17 GLN QB 2.500 . 2.500 2.400 1.880 2.545 0.120 1 0 "[ . 1 . 2 ]" 1
79 1 17 GLN HA 1 17 GLN QG 3.500 2.900 4.250 2.281 1.741 2.958 1.159 1 13 "[+ * *-** * **** * *]" 1
80 1 18 ALA HA 1 18 ALA MB 2.250 . 2.870 2.066 0.616 2.155 1.234 1 1 "[+ . 1 . 2 ]" 1
81 1 3 THR HA 1 4 LEU H 3.600 3.400 3.800 3.482 1.694 3.592 1.706 1 1 "[+ . 1 . 2 ]" 1
82 1 3 THR HA 1 4 LEU QB 4.000 3.250 4.850 4.603 3.827 5.411 0.561 3 1 "[ + . 1 . 2 ]" 1
83 1 3 THR HB 1 4 LEU QB 4.750 4.000 5.600 4.463 3.856 5.296 0.144 12 0 "[ . 1 . 2 ]" 1
84 1 3 THR HA 1 4 LEU QD 4.750 4.000 5.600 5.061 4.241 5.959 0.359 4 0 "[ . 1 . 2 ]" 1
85 1 4 LEU HA 1 5 SER H 3.600 3.400 3.800 3.472 3.319 3.593 0.081 20 0 "[ . 1 . 2 ]" 1
86 1 4 LEU QB 1 5 SER H . 3.250 3.750 2.808 2.004 3.440 1.246 12 12 "[- *** **** + .** 2 *]" 1
87 1 4 LEU QD 1 5 SER H 4.750 4.000 5.600 3.924 2.531 4.490 1.469 4 4 "[ *+* 1 - . 2 ]" 1
88 1 4 LEU H 1 5 SER H 2.800 2.500 3.100 2.850 2.712 3.085 . 0 0 "[ . 1 . 2 ]" 1
89 1 4 LEU HA 1 7 PHE QB 2.750 2.200 3.500 2.573 2.401 2.866 . 0 0 "[ . 1 . 2 ]" 1
90 1 4 LEU QB 1 7 PHE H 4.750 4.000 5.600 5.335 5.051 5.580 . 0 0 "[ . 1 . 2 ]" 1
91 1 4 LEU QB 1 7 PHE QD 4.750 4.000 5.600 5.469 4.027 6.215 0.615 12 3 "[ . - * + . 2 ]" 1
92 1 4 LEU QD 1 7 PHE QB 4.750 4.000 5.600 3.459 1.725 4.387 2.275 13 12 "[ * .*** 1* +*- **** ]" 1
93 1 4 LEU QD 1 7 PHE QD 4.750 4.000 5.600 4.176 2.353 5.379 1.647 19 6 "[ .* 1- * . *+2* ]" 1
94 1 4 LEU QD 1 8 PHE QD 4.750 4.000 5.600 3.753 1.803 6.460 2.197 11 10 "[ *- * 1+ **.* *2**]" 1
95 1 4 LEU QD 1 8 PHE QE 4.750 4.000 5.600 4.408 2.121 7.759 2.159 22 10 "[ * **-** * .* * 2 +]" 1
96 1 4 LEU H 1 5 SER QB 4.750 4.000 5.600 4.679 4.214 5.254 . 0 0 "[ . 1 . 2 ]" 1
97 1 5 SER HA 1 6 THR H 3.600 3.400 3.800 3.588 3.580 3.594 . 0 0 "[ . 1 . 2 ]" 1
98 1 5 SER H 1 6 THR H 2.800 2.500 3.100 3.087 3.023 3.109 0.009 14 0 "[ . 1 . 2 ]" 1
99 1 6 THR HB 1 7 PHE H 4.000 3.250 4.850 2.608 2.446 2.735 0.804 10 22 [*********+***-********] 1
100 1 6 THR MG 1 7 PHE H 3.500 2.900 4.250 3.896 3.798 3.935 . 0 0 "[ . 1 . 2 ]" 1
101 1 6 THR H 1 7 PHE QB 4.000 3.250 4.850 4.518 4.430 4.720 . 0 0 "[ . 1 . 2 ]" 1
102 1 6 THR HB 1 9 ARG H 4.000 3.250 4.850 4.893 4.889 4.900 0.050 19 0 "[ . 1 . 2 ]" 1
103 1 6 THR HB 1 9 ARG QB . 4.000 4.550 4.339 4.250 4.462 . 0 0 "[ . 1 . 2 ]" 1
104 1 6 THR HB 1 9 ARG QG 4.750 4.000 5.600 5.877 4.559 6.484 0.884 12 10 "[ * .** *-+**. * * ]" 1
105 1 6 THR HB 1 9 ARG QD 3.500 2.900 4.250 6.069 4.981 7.232 2.982 5 22 [****+-****************] 1
106 1 6 THR MG 1 9 ARG H 4.750 4.000 5.600 4.757 4.695 4.828 . 0 0 "[ . 1 . 2 ]" 1
107 1 6 THR MG 1 9 ARG QB 4.750 4.000 5.600 3.565 3.441 3.757 0.559 6 5 "[ * .+ *1* . 2- ]" 1
108 1 6 THR MG 1 9 ARG QD 4.750 4.000 5.600 4.318 3.136 5.718 0.864 17 4 "[ * .* 1 - . + 2 ]" 1
109 1 6 THR H 1 9 ARG H 4.750 4.500 5.000 4.616 4.601 4.629 . 0 0 "[ . 1 . 2 ]" 1
110 1 6 THR HB 1 10 LEU H 4.380 3.630 5.230 4.781 4.674 4.900 . 0 0 "[ . 1 . 2 ]" 1
111 1 6 THR MG 1 10 LEU H 4.750 4.000 5.600 4.966 4.856 5.069 . 0 0 "[ . 1 . 2 ]" 1
112 1 6 THR MG 1 10 LEU QB 4.380 3.630 5.230 4.885 4.624 5.101 . 0 0 "[ . 1 . 2 ]" 1
113 1 6 THR MG 1 10 LEU HG 4.750 4.000 5.600 6.887 5.456 7.758 2.158 2 20 "[*+**- ************ ***]" 1
114 1 6 THR MG 1 10 LEU QD 3.250 2.650 4.000 4.660 3.629 5.339 1.339 4 16 "[***+* ***-****** 2* ]" 1
115 1 4 LEU H 1 7 PHE QB 4.750 4.000 5.600 4.457 4.178 4.673 . 0 0 "[ . 1 . 2 ]" 1
116 1 4 LEU HA 1 7 PHE QD 4.000 3.250 4.850 3.887 1.939 4.725 1.311 19 3 "[ . 1 . *+2- ]" 1
117 1 4 LEU H 1 7 PHE H 4.750 4.450 5.050 4.936 4.764 5.056 0.006 7 0 "[ . 1 . 2 ]" 1
118 1 4 LEU QD 1 7 PHE H 4.750 4.000 5.600 5.019 3.597 5.752 0.403 13 0 "[ . 1 . 2 ]" 1
119 1 6 THR H 1 7 PHE H 2.800 2.500 3.100 3.086 3.043 3.108 0.008 17 0 "[ . 1 . 2 ]" 1
120 1 7 PHE HA 1 8 PHE QE 4.750 4.000 5.600 8.003 6.323 8.618 3.018 9 22 [********+********-****] 1
121 1 7 PHE HA 1 8 PHE H 3.600 3.400 3.800 3.567 3.563 3.574 . 0 0 "[ . 1 . 2 ]" 1
122 1 7 PHE QB 1 8 PHE H 3.500 2.900 4.250 2.573 2.444 2.625 0.456 19 0 "[ . 1 . 2 ]" 1
123 1 7 PHE QD 1 8 PHE H 4.380 3.630 5.230 4.424 4.155 4.542 . 0 0 "[ . 1 . 2 ]" 1
124 1 7 PHE H 1 8 PHE H 2.800 2.500 3.100 2.967 2.935 2.989 . 0 0 "[ . 1 . 2 ]" 1
125 1 7 PHE H 1 8 PHE QB 4.750 4.000 5.600 4.585 4.534 4.660 . 0 0 "[ . 1 . 2 ]" 1
126 1 7 PHE H 1 9 ARG H 4.450 4.200 4.700 4.177 4.170 4.184 0.030 20 0 "[ . 1 . 2 ]" 1
127 1 7 PHE HA 1 10 LEU HA 5.600 5.200 6.000 5.849 5.712 5.929 . 0 0 "[ . 1 . 2 ]" 1
128 1 7 PHE HA 1 10 LEU QB 4.750 4.000 5.600 3.078 2.849 3.242 1.151 2 22 [*+*****-**************] 1
129 1 7 PHE HA 1 10 LEU HG 4.380 3.630 5.230 5.763 5.032 6.087 0.857 9 15 "[ *-**+*****. ***** ]" 1
130 1 7 PHE HA 1 10 LEU QD . 4.000 4.250 3.909 3.235 4.768 0.765 4 3 "[ *+. 1 - 2 ]" 1
131 1 7 PHE HA 1 10 LEU H 3.600 3.400 3.800 3.688 3.599 3.770 . 0 0 "[ . 1 . 2 ]" 1
132 1 7 PHE QD 1 10 LEU QD 4.750 4.000 5.600 4.567 2.864 5.820 1.136 4 1 "[ +. 1 . 2 ]" 1
133 1 7 PHE QB 1 11 PHE H 4.750 4.000 5.600 4.895 4.803 4.998 . 0 0 "[ . 1 . 2 ]" 1
134 1 4 LEU H 1 8 PHE QB 4.750 4.000 5.600 6.187 5.838 6.414 0.814 10 18 "[* *** ***+****.***-* *]" 1
135 1 4 LEU H 1 8 PHE H 5.750 5.450 6.050 5.920 5.600 6.057 0.007 17 0 "[ . 1 . 2 ]" 1
136 1 5 SER QB 1 8 PHE H 4.750 4.000 5.600 4.905 4.800 5.085 . 0 0 "[ . 1 . 2 ]" 1
137 1 7 PHE HA 1 8 PHE QD 2.500 . 3.250 6.118 4.507 6.645 3.395 9 22 [********+********-****] 1
138 1 7 PHE H 1 8 PHE QD 4.750 4.000 5.600 5.985 4.437 6.570 0.970 15 11 "[ *-*.** *1 * *+ * 2 *]" 1
139 1 7 PHE QB 1 8 PHE QD 4.750 4.000 5.600 4.338 2.444 5.327 1.556 18 4 "[ . *- . + * ]" 1
140 1 8 PHE HA 1 9 ARG QB 4.750 4.000 5.600 5.182 5.128 5.429 . 0 0 "[ . 1 . 2 ]" 1
141 1 8 PHE HA 1 9 ARG H 3.600 3.400 3.800 3.543 3.538 3.547 . 0 0 "[ . 1 . 2 ]" 1
142 1 8 PHE QB 1 9 ARG H 3.750 3.070 4.550 2.719 2.619 2.795 0.451 6 0 "[ . 1 . 2 ]" 1
143 1 8 PHE QD 1 9 ARG HA 4.750 4.000 5.600 4.540 3.095 5.868 0.905 9 2 "[ . - +1 . 2 ]" 1
144 1 8 PHE QD 1 9 ARG H 4.750 4.000 5.600 4.230 3.347 4.657 0.653 9 2 "[ . - +1 . 2 ]" 1
145 1 8 PHE QD 1 9 ARG QB 4.750 4.000 5.600 5.137 3.743 6.071 0.471 16 0 "[ . 1 . 2 ]" 1
146 1 8 PHE QD 1 9 ARG QG 4.750 4.000 5.600 5.677 3.119 7.055 1.455 5 10 "[ ** + ** * . ***- ]" 1
147 1 8 PHE H 1 9 ARG H 2.800 2.500 3.100 2.571 2.538 2.594 . 0 0 "[ . 1 . 2 ]" 1
148 1 8 PHE H 1 9 ARG QB 4.750 4.000 5.600 4.280 4.200 4.582 . 0 0 "[ . 1 . 2 ]" 1
149 1 8 PHE HA 1 11 PHE QB 3.750 3.070 4.250 2.501 2.296 2.707 0.774 6 14 "[ *-**+***1 ** * *2**]" 1
150 1 8 PHE HA 1 11 PHE H 3.600 3.400 3.800 3.534 3.466 3.599 . 0 0 "[ . 1 . 2 ]" 1
151 1 8 PHE QB 1 11 PHE H 4.750 4.000 5.600 4.993 4.943 5.004 . 0 0 "[ . 1 . 2 ]" 1
152 1 6 THR HA 1 9 ARG QB . 4.000 4.100 2.418 2.354 2.509 1.646 19 22 [***************-**+***] 1
153 1 8 PHE QD 1 9 ARG QD 4.750 4.000 5.600 6.051 3.953 7.872 2.272 18 12 "[* * .* * *****. -+ * ]" 1
154 1 9 ARG HA 1 10 LEU H 3.600 3.400 3.800 3.579 3.568 3.586 . 0 0 "[ . 1 . 2 ]" 1
155 1 9 ARG QB 1 10 LEU H 4.750 4.000 4.850 2.347 2.212 2.470 1.788 15 22 [-*************+*******] 1
156 1 9 ARG QD 1 10 LEU H 4.750 4.000 5.600 4.658 3.204 5.186 0.796 13 1 "[ . 1 + . 2 ]" 1
157 1 9 ARG QG 1 10 LEU H 4.750 4.000 5.600 3.845 3.272 4.238 0.728 5 2 "[ + 1 . 2 -]" 1
158 1 9 ARG H 1 10 LEU H 2.800 2.500 3.100 2.679 2.616 2.718 . 0 0 "[ . 1 . 2 ]" 1
159 1 9 ARG HA 1 12 ASN QB 4.380 4.000 5.230 3.071 2.850 3.280 1.150 10 22 [*****-***+************] 1
160 1 6 THR HA 1 10 LEU H 4.000 3.900 4.300 4.003 3.903 4.120 . 0 0 "[ . 1 . 2 ]" 1
161 1 7 PHE H 1 10 LEU QD 4.750 4.000 5.600 5.436 4.784 5.959 0.359 16 0 "[ . 1 . 2 ]" 1
162 1 9 ARG H 1 10 LEU QB 4.750 4.000 5.600 4.301 4.187 4.376 . 0 0 "[ . 1 . 2 ]" 1
163 1 9 ARG H 1 10 LEU QD 4.750 4.000 5.600 5.266 4.510 5.542 . 0 0 "[ . 1 . 2 ]" 1
164 1 10 LEU HA 1 11 PHE H 3.600 3.400 3.800 3.558 3.539 3.571 . 0 0 "[ . 1 . 2 ]" 1
165 1 10 LEU QB 1 11 PHE H 4.750 4.000 5.600 2.613 2.496 2.742 1.504 13 22 [*****-******+*********] 1
166 1 10 LEU HG 1 11 PHE H 4.380 3.630 5.230 4.541 3.556 5.207 0.074 2 0 "[ . 1 . 2 ]" 1
167 1 10 LEU H 1 11 PHE H 2.800 2.500 3.100 2.603 2.559 2.642 . 0 0 "[ . 1 . 2 ]" 1
168 1 10 LEU H 1 11 PHE QB 4.750 4.000 5.600 4.220 4.125 4.338 . 0 0 "[ . 1 . 2 ]" 1
169 1 10 LEU HA 1 11 PHE QD 4.750 4.000 5.600 6.143 4.475 6.647 1.047 4 14 "[- *+. ** ** **.** ***]" 1
170 1 10 LEU H 1 11 PHE QD 4.750 4.000 5.600 5.528 3.922 6.258 0.658 4 5 "[ *+. * 1 - . 2* ]" 1
171 1 11 PHE HA 1 12 ASN H 3.600 3.400 3.800 3.582 3.575 3.591 . 0 0 "[ . 1 . 2 ]" 1
172 1 11 PHE QB 1 12 ASN H 4.000 3.250 4.850 2.417 2.183 2.558 1.067 3 22 [**+**********-********] 1
173 1 11 PHE QD 1 12 ASN HA 4.380 3.630 5.230 4.483 2.887 5.837 0.743 3 3 "[ + .- 1 * 2 ]" 1
174 1 11 PHE H 1 12 ASN H 2.800 2.500 3.100 2.729 2.665 2.828 . 0 0 "[ . 1 . 2 ]" 1
175 1 12 ASN HA 1 13 ARG HA 4.900 4.600 5.200 4.858 4.823 4.914 . 0 0 "[ . 1 . 2 ]" 1
176 1 12 ASN H 1 13 ARG H 2.800 2.500 3.100 2.735 2.659 2.835 . 0 0 "[ . 1 . 2 ]" 1
177 1 12 ASN HA 1 15 PHE QB 4.750 4.000 5.600 2.686 2.460 3.136 1.540 20 22 [*******-***********+**] 1
178 1 12 ASN HA 1 15 PHE QD 4.380 3.630 5.230 4.228 3.155 4.961 0.475 16 0 "[ . 1 . 2 ]" 1
179 1 12 ASN HA 1 15 PHE QE 4.750 4.000 5.600 6.145 5.429 6.932 1.332 8 11 "[ **** + ** * . *2*-]" 1
180 1 12 ASN HA 1 15 PHE H 3.600 3.400 3.800 3.585 3.440 3.747 . 0 0 "[ . 1 . 2 ]" 1
181 1 12 ASN HA 1 16 THR H 4.000 3.900 4.300 4.027 3.898 4.169 0.002 6 0 "[ . 1 . 2 ]" 1
182 1 13 ARG HA 1 14 SER H 3.600 3.400 3.800 3.573 3.505 3.591 . 0 0 "[ . 1 . 2 ]" 1
183 1 13 ARG QB 1 14 SER H 4.750 4.000 5.600 2.505 2.261 3.546 1.739 19 21 "[*-***** **********+***]" 1
184 1 13 ARG QG 1 14 SER H 4.750 4.000 5.600 3.853 1.868 4.506 2.132 8 4 "[ * + 1 -*. 2 ]" 1
185 1 13 ARG HA 1 16 THR H 3.600 3.400 3.800 3.645 3.489 3.803 0.003 9 0 "[ . 1 . 2 ]" 1
186 1 13 ARG H 1 14 SER H 2.800 2.400 3.200 2.783 2.660 2.949 . 0 0 "[ . 1 . 2 ]" 1
187 1 14 SER HA 1 15 PHE H 3.600 3.400 3.800 3.568 3.531 3.586 . 0 0 "[ . 1 . 2 ]" 1
188 1 14 SER QB 1 15 PHE H 4.750 4.000 5.600 2.683 2.321 3.456 1.679 17 22 [****************+****-] 1
189 1 14 SER H 1 15 PHE H 2.800 2.400 3.200 2.683 2.455 2.904 . 0 0 "[ . 1 . 2 ]" 1
190 1 15 PHE HA 1 16 THR H 3.600 3.400 3.800 3.549 3.445 3.590 . 0 0 "[ . 1 . 2 ]" 1
191 1 15 PHE QB 1 16 THR H 4.750 4.000 5.600 2.622 2.306 3.019 1.694 15 22 [*****-********+*******] 1
192 1 15 PHE QB 1 16 THR MG 4.750 4.000 5.600 4.571 2.762 5.456 1.238 21 5 "[ * . 1 * -* 2+ ]" 1
193 1 15 PHE QB 1 16 THR HA 4.750 4.000 5.600 4.035 3.783 4.376 0.217 22 0 "[ . 1 . 2 ]" 1
194 1 15 PHE QD 1 16 THR H 4.750 4.000 5.600 4.006 2.870 4.727 1.130 7 5 "[ . + 1 * ** -2 ]" 1
195 1 15 PHE QD 1 16 THR MG 4.750 4.000 5.600 5.084 2.771 6.738 1.229 15 4 "[ -* * 1 + 2 ]" 1
196 1 12 ASN HA 1 16 THR MG 4.750 4.000 5.600 5.373 3.506 6.443 0.843 16 3 "[ . - 1 .+ *2 ]" 1
197 1 15 PHE HA 1 16 THR HA 4.900 4.600 5.200 4.842 4.709 5.001 . 0 0 "[ . 1 . 2 ]" 1
198 1 15 PHE QD 1 16 THR HA 4.750 4.000 5.600 4.220 2.547 5.802 1.453 7 6 "[ . + *1 -**. *2 ]" 1
199 1 15 PHE HA 1 16 THR MG 4.750 4.000 5.600 5.792 4.761 6.140 0.540 19 6 "[ * . -** . +2 *]" 1
200 1 15 PHE QE 1 16 THR MG 4.750 4.000 5.600 6.496 4.162 8.504 2.904 5 14 "[****+* **** .- * * *]" 1
201 1 15 PHE H 1 16 THR H 2.800 2.400 3.200 2.670 2.460 2.821 . 0 0 "[ . 1 . 2 ]" 1
202 1 16 THR HA 1 17 GLN H 3.600 3.400 3.800 3.520 3.417 3.591 . 0 0 "[ . 1 . 2 ]" 1
203 1 16 THR MG 1 17 GLN HA 4.380 3.630 5.230 4.290 3.113 5.523 0.517 7 1 "[ . + 1 . 2 ]" 1
204 1 16 THR MG 1 17 GLN H 4.750 4.000 5.600 3.681 2.419 4.202 1.581 7 6 "[* **+* 1 .- 2 ]" 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 9
_Distance_constraint_stats_list.Viol_count 127
_Distance_constraint_stats_list.Viol_total 17.635
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0045
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0063
_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 4 LEU 0.074 0.012 20 0 "[ . 1 . 2 ]"
1 5 SER 0.253 0.018 19 0 "[ . 1 . 2 ]"
1 6 THR 0.049 0.010 7 0 "[ . 1 . 2 ]"
1 7 PHE 0.188 0.015 14 0 "[ . 1 . 2 ]"
1 8 PHE 0.110 0.012 20 0 "[ . 1 . 2 ]"
1 9 ARG 0.361 0.018 19 0 "[ . 1 . 2 ]"
1 10 LEU 0.090 0.011 22 0 "[ . 1 . 2 ]"
1 11 PHE 0.229 0.015 14 0 "[ . 1 . 2 ]"
1 12 ASN 0.047 0.006 8 0 "[ . 1 . 2 ]"
1 13 ARG 0.108 0.009 9 0 "[ . 1 . 2 ]"
1 14 SER 0.042 0.011 22 0 "[ . 1 . 2 ]"
1 15 PHE 0.040 0.006 3 0 "[ . 1 . 2 ]"
1 16 THR 0.011 0.004 18 0 "[ . 1 . 2 ]"
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 4 LEU O 1 8 PHE H 1.600 . 2.000 1.971 1.868 2.012 0.012 20 0 "[ . 1 . 2 ]" 2
2 1 5 SER O 1 9 ARG H 1.600 . 2.000 2.012 2.006 2.018 0.018 19 0 "[ . 1 . 2 ]" 2
3 1 6 THR O 1 10 LEU H 1.600 . 2.000 1.971 1.855 2.010 0.010 7 0 "[ . 1 . 2 ]" 2
4 1 7 PHE O 1 11 PHE H 1.600 . 2.000 2.008 1.987 2.015 0.015 14 0 "[ . 1 . 2 ]" 2
5 1 8 PHE O 1 12 ASN H 1.600 . 2.000 1.980 1.886 2.006 0.006 8 0 "[ . 1 . 2 ]" 2
6 1 9 ARG O 1 13 ARG H 1.600 . 2.000 2.005 1.994 2.009 0.009 9 0 "[ . 1 . 2 ]" 2
7 1 10 LEU O 1 14 SER H 1.600 . 2.000 1.969 1.875 2.011 0.011 22 0 "[ . 1 . 2 ]" 2
8 1 11 PHE O 1 15 PHE H 1.600 . 2.000 1.985 1.811 2.006 0.006 3 0 "[ . 1 . 2 ]" 2
9 1 12 ASN O 1 16 THR H 1.600 . 2.000 1.974 1.865 2.004 0.004 18 0 "[ . 1 . 2 ]" 2
stop_
save_
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