NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392166 |
1ps2   |
4933 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ps2
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 232
_Distance_constraint_stats_list.Viol_count 135
_Distance_constraint_stats_list.Viol_total 64.683
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0252
_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 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 3 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 4 THR 0.035 0.035 6 0 "[ . 1 . ]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 6 THR 0.014 0.005 15 0 "[ . 1 . ]"
1 7 CYS 0.028 0.028 6 0 "[ . 1 . ]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 9 VAL 0.028 0.028 6 0 "[ . 1 . ]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 11 PRO 0.008 0.006 2 0 "[ . 1 . ]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 13 GLU 0.011 0.011 2 0 "[ . 1 . ]"
1 14 ARG 0.030 0.017 17 0 "[ . 1 . ]"
1 15 GLN 0.093 0.033 11 0 "[ . 1 . ]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 17 CYS 0.349 0.044 2 0 "[ . 1 . ]"
1 18 GLY 0.157 0.021 3 0 "[ . 1 . ]"
1 19 PHE 0.724 0.047 3 0 "[ . 1 . ]"
1 20 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 21 GLY 0.724 0.047 3 0 "[ . 1 . ]"
1 22 VAL 0.358 0.043 14 0 "[ . 1 . ]"
1 23 THR 0.290 0.036 5 0 "[ . 1 . ]"
1 24 PRO 0.290 0.036 5 0 "[ . 1 . ]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 26 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 28 ALA 0.307 0.054 5 0 "[ . 1 . ]"
1 29 ASN 0.301 0.054 5 0 "[ . 1 . ]"
1 30 LYS 0.040 0.034 18 0 "[ . 1 . ]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 33 CYS 0.013 0.013 18 0 "[ . 1 . ]"
1 34 PHE 0.208 0.043 14 0 "[ . 1 . ]"
1 35 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 36 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 37 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 38 VAL 0.008 0.006 2 0 "[ . 1 . ]"
1 39 ARG 0.094 0.050 6 0 "[ . 1 . ]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 41 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 42 PRO 0.067 0.023 5 0 "[ . 1 . ]"
1 43 TRP 0.032 0.014 4 0 "[ . 1 . ]"
1 44 CYS 1.019 0.091 19 0 "[ . 1 . ]"
1 45 PHE 1.019 0.091 19 0 "[ . 1 . ]"
1 46 TYR 0.407 0.044 2 0 "[ . 1 . ]"
1 47 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 48 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 49 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 50 ILE 0.035 0.035 6 0 "[ . 1 . ]"
1 51 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 53 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 54 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 56 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 57 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 59 GLU 0.000 0.000 . 0 "[ . 1 . ]"
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 9 VAL H 1 14 ARG QH 4.500 . 5.500 3.317 2.348 4.180 . 0 0 "[ . 1 . ]" 1
2 1 9 VAL H 1 45 PHE QE 4.500 . 5.500 3.726 2.637 4.384 . 0 0 "[ . 1 . ]" 1
3 1 9 VAL HB 1 45 PHE QD 4.000 . 5.000 4.011 3.316 4.885 . 0 0 "[ . 1 . ]" 1
4 1 9 VAL MG2 1 45 PHE QD 4.000 . 5.000 3.467 2.822 4.091 . 0 0 "[ . 1 . ]" 1
5 1 9 VAL MG2 1 45 PHE QE 3.500 . 4.000 2.606 1.956 3.838 . 0 0 "[ . 1 . ]" 1
6 1 14 ARG QH 1 38 VAL MG1 4.500 . 5.500 4.880 4.209 5.474 . 0 0 "[ . 1 . ]" 1
7 1 14 ARG QH 1 41 VAL MG1 4.500 . 5.500 4.014 3.077 4.622 . 0 0 "[ . 1 . ]" 1
8 1 15 GLN HA 1 46 TYR QD 4.000 . 5.000 4.595 4.245 4.878 . 0 0 "[ . 1 . ]" 1
9 1 15 GLN QB 1 46 TYR QD 2.700 . 3.200 2.181 1.847 2.672 . 0 0 "[ . 1 . ]" 1
10 1 15 GLN QG 1 46 TYR QD 3.500 . 4.000 3.650 2.190 4.011 0.011 17 0 "[ . 1 . ]" 1
11 1 17 CYS HA 1 46 TYR QD 3.500 . 4.000 3.393 3.139 3.676 . 0 0 "[ . 1 . ]" 1
12 1 17 CYS HA 1 46 TYR QE 3.500 . 4.000 2.513 2.079 2.888 . 0 0 "[ . 1 . ]" 1
13 1 17 CYS HB3 1 46 TYR QD 4.000 . 5.000 4.941 4.761 5.044 0.044 2 0 "[ . 1 . ]" 1
14 1 17 CYS HB2 1 46 TYR QD 3.500 . 4.000 3.528 3.171 3.791 . 0 0 "[ . 1 . ]" 1
15 1 17 CYS HB3 1 46 TYR QE 4.000 . 5.000 4.931 4.596 5.024 0.024 12 0 "[ . 1 . ]" 1
16 1 22 VAL MG2 1 34 PHE QD 4.000 . 5.000 3.329 3.017 3.637 . 0 0 "[ . 1 . ]" 1
17 1 22 VAL MG2 1 34 PHE QE 2.700 . 3.200 2.330 2.031 2.907 . 0 0 "[ . 1 . ]" 1
18 1 27 CYS H 1 34 PHE QD 4.000 . 5.000 4.265 3.691 4.750 . 0 0 "[ . 1 . ]" 1
19 1 27 CYS HB2 1 34 PHE QD 2.300 . 2.800 2.234 2.007 2.664 . 0 0 "[ . 1 . ]" 1
20 1 33 CYS H 1 46 TYR QD 4.500 . 5.500 5.249 5.003 5.513 0.013 18 0 "[ . 1 . ]" 1
21 1 28 ALA H 1 34 PHE QD 4.500 . 5.500 5.278 3.747 5.506 0.006 13 0 "[ . 1 . ]" 1
22 1 34 PHE QD 1 43 TRP HE3 4.500 . 5.500 4.998 4.676 5.250 . 0 0 "[ . 1 . ]" 1
23 1 34 PHE QE 1 43 TRP HE3 3.500 . 4.000 2.997 2.683 3.343 . 0 0 "[ . 1 . ]" 1
24 1 34 PHE QD 1 44 CYS HA 4.000 . 5.000 3.005 2.343 3.584 . 0 0 "[ . 1 . ]" 1
25 1 19 PHE QD 1 21 GLY HA2 3.500 . 4.000 3.946 3.844 3.973 . 0 0 "[ . 1 . ]" 1
26 1 19 PHE QD 1 22 VAL H 4.000 . 5.000 2.508 2.457 2.617 . 0 0 "[ . 1 . ]" 1
27 1 19 PHE QE 1 22 VAL HA 2.700 . 3.200 2.714 2.553 2.963 . 0 0 "[ . 1 . ]" 1
28 1 34 PHE QD 1 36 ASP H 4.500 . 5.500 3.612 3.273 4.068 . 0 0 "[ . 1 . ]" 1
29 1 34 PHE QE 1 36 ASP HB3 3.500 . 4.000 2.318 1.996 3.110 . 0 0 "[ . 1 . ]" 1
30 1 18 GLY HA2 1 19 PHE QD 3.500 . 4.000 3.746 3.646 3.828 . 0 0 "[ . 1 . ]" 1
31 1 19 PHE QD 1 20 PRO HD3 4.000 . 5.000 4.383 4.340 4.971 . 0 0 "[ . 1 . ]" 1
32 1 19 PHE QD 1 20 PRO HD2 4.000 . 5.000 3.376 3.335 3.925 . 0 0 "[ . 1 . ]" 1
33 1 34 PHE QD 1 35 ASP H 4.000 . 5.000 3.322 2.661 3.955 . 0 0 "[ . 1 . ]" 1
34 1 34 PHE QD 1 35 ASP HA 4.000 . 5.000 3.479 2.746 4.094 . 0 0 "[ . 1 . ]" 1
35 1 34 PHE QE 1 35 ASP H 4.000 . 5.000 4.196 3.694 4.965 . 0 0 "[ . 1 . ]" 1
36 1 45 PHE HA 1 46 TYR QD 4.000 . 5.000 4.072 3.712 4.550 . 0 0 "[ . 1 . ]" 1
37 1 46 TYR QD 1 47 PRO HD3 3.500 . 4.000 2.244 1.979 2.980 . 0 0 "[ . 1 . ]" 1
38 1 46 TYR QD 1 47 PRO HD2 3.500 . 4.000 2.749 2.259 3.822 . 0 0 "[ . 1 . ]" 1
39 1 19 PHE H 1 19 PHE QE 4.500 . 5.500 3.591 3.577 3.625 . 0 0 "[ . 1 . ]" 1
40 1 19 PHE H 1 19 PHE QD 4.000 . 5.000 1.837 1.784 1.892 . 0 0 "[ . 1 . ]" 1
41 1 19 PHE HA 1 19 PHE QD 3.500 . 4.000 3.667 3.660 3.682 . 0 0 "[ . 1 . ]" 1
42 1 19 PHE HB3 1 19 PHE QD 2.700 . 3.200 2.485 2.473 2.498 . 0 0 "[ . 1 . ]" 1
43 1 19 PHE HB2 1 19 PHE QD 2.700 . 3.200 2.361 2.354 2.369 . 0 0 "[ . 1 . ]" 1
44 1 34 PHE H 1 34 PHE QD 4.000 . 5.000 4.240 4.211 4.291 . 0 0 "[ . 1 . ]" 1
45 1 34 PHE HA 1 34 PHE QD 3.500 . 4.000 2.770 2.262 3.069 . 0 0 "[ . 1 . ]" 1
46 1 34 PHE HB2 1 34 PHE QD 2.300 . 2.800 2.449 2.326 2.628 . 0 0 "[ . 1 . ]" 1
47 1 45 PHE H 1 45 PHE QE 4.500 . 5.500 3.834 3.668 4.130 . 0 0 "[ . 1 . ]" 1
48 1 45 PHE H 1 45 PHE QD 4.500 . 5.500 2.131 1.790 3.096 . 0 0 "[ . 1 . ]" 1
49 1 46 TYR H 1 46 TYR QD 4.000 . 5.000 2.731 2.340 2.934 . 0 0 "[ . 1 . ]" 1
50 1 46 TYR H 1 46 TYR QE 4.500 . 5.500 4.755 4.333 5.016 . 0 0 "[ . 1 . ]" 1
51 1 46 TYR HA 1 46 TYR QD 4.000 . 5.000 2.698 2.253 2.910 . 0 0 "[ . 1 . ]" 1
52 1 46 TYR HB3 1 46 TYR QD 2.700 . 3.200 2.482 2.394 2.659 . 0 0 "[ . 1 . ]" 1
53 1 46 TYR HB2 1 46 TYR QD 2.700 . 3.200 2.361 2.299 2.432 . 0 0 "[ . 1 . ]" 1
54 1 17 CYS H 1 46 TYR QD 4.500 4.500 34.500 4.533 4.462 5.026 0.038 5 0 "[ . 1 . ]" 1
55 1 19 PHE QE 1 21 GLY H 4.500 4.500 34.500 4.462 4.453 4.481 0.047 3 0 "[ . 1 . ]" 1
56 1 30 LYS H 1 46 TYR QE 4.500 4.500 34.500 8.249 7.323 9.997 . 0 0 "[ . 1 . ]" 1
57 1 31 GLY H 1 46 TYR QE 4.500 4.500 34.500 7.135 6.383 8.893 . 0 0 "[ . 1 . ]" 1
58 1 44 CYS H 1 45 PHE QD 4.500 4.500 34.500 4.472 4.409 4.740 0.091 19 0 "[ . 1 . ]" 1
59 1 5 GLU HA 1 49 THR MG 3.500 . 4.000 2.696 1.969 3.507 . 0 0 "[ . 1 . ]" 1
60 1 6 THR MG 1 48 ASN H 4.500 . 5.500 4.929 2.492 5.451 . 0 0 "[ . 1 . ]" 1
61 1 9 VAL MG1 1 14 ARG H 4.000 . 5.000 3.989 3.016 4.694 . 0 0 "[ . 1 . ]" 1
62 1 9 VAL MG1 1 14 ARG HA 3.500 . 4.000 2.842 2.082 3.587 . 0 0 "[ . 1 . ]" 1
63 1 9 VAL MG1 1 14 ARG HG3 4.000 . 5.000 3.406 2.596 4.042 . 0 0 "[ . 1 . ]" 1
64 1 9 VAL MG1 1 14 ARG HG2 4.000 . 5.000 2.975 2.428 3.559 . 0 0 "[ . 1 . ]" 1
65 1 9 VAL MG1 1 14 ARG HE 4.500 . 5.500 4.135 3.682 4.457 . 0 0 "[ . 1 . ]" 1
66 1 9 VAL MG2 1 14 ARG HE 4.000 . 5.000 4.485 3.935 4.859 . 0 0 "[ . 1 . ]" 1
67 1 9 VAL MG1 1 15 GLN H 4.500 . 5.500 4.161 3.208 5.028 . 0 0 "[ . 1 . ]" 1
68 1 9 VAL MG2 1 45 PHE HZ 4.000 . 5.000 4.252 3.803 4.749 . 0 0 "[ . 1 . ]" 1
69 1 9 VAL MG2 1 47 PRO HA 4.000 . 5.000 4.149 3.329 4.792 . 0 0 "[ . 1 . ]" 1
70 1 9 VAL MG2 1 48 ASN H 4.000 . 5.000 4.193 3.345 4.764 . 0 0 "[ . 1 . ]" 1
71 1 9 VAL MG2 1 48 ASN HA 4.500 . 5.500 4.573 4.059 5.213 . 0 0 "[ . 1 . ]" 1
72 1 9 VAL MG1 1 48 ASN QD 4.500 . 5.500 2.984 2.177 3.891 . 0 0 "[ . 1 . ]" 1
73 1 9 VAL MG2 1 48 ASN QD 4.500 . 5.500 2.429 1.636 3.653 . 0 0 "[ . 1 . ]" 1
74 1 11 PRO HB3 1 38 VAL MG1 4.000 . 5.000 4.434 3.612 5.006 0.006 2 0 "[ . 1 . ]" 1
75 1 11 PRO HB2 1 41 VAL MG1 4.000 . 5.000 3.048 2.351 3.648 . 0 0 "[ . 1 . ]" 1
76 1 11 PRO HB3 1 38 VAL MG2 4.500 . 5.500 4.785 3.562 5.434 . 0 0 "[ . 1 . ]" 1
77 1 11 PRO HB2 1 41 VAL MG2 4.500 . 5.500 4.967 4.021 5.455 . 0 0 "[ . 1 . ]" 1
78 1 12 ARG H 1 41 VAL MG1 4.500 . 5.500 4.863 4.245 5.242 . 0 0 "[ . 1 . ]" 1
79 1 12 ARG HA 1 41 VAL MG1 4.500 . 5.500 4.630 3.714 5.270 . 0 0 "[ . 1 . ]" 1
80 1 14 ARG HB2 1 41 VAL MG1 4.500 . 5.500 4.775 4.080 5.266 . 0 0 "[ . 1 . ]" 1
81 1 22 VAL MG2 1 34 PHE HA 4.500 . 5.500 5.422 5.182 5.543 0.043 14 0 "[ . 1 . ]" 1
82 1 22 VAL MG2 1 34 PHE HZ 4.000 . 5.000 4.202 3.813 4.876 . 0 0 "[ . 1 . ]" 1
83 1 22 VAL MG2 1 43 TRP HE3 4.000 . 5.000 3.853 3.329 4.993 . 0 0 "[ . 1 . ]" 1
84 1 22 VAL MG2 1 44 CYS HA 4.000 . 5.000 4.370 4.196 4.649 . 0 0 "[ . 1 . ]" 1
85 1 22 VAL MG2 1 44 CYS HB3 3.500 . 4.000 2.775 2.541 3.304 . 0 0 "[ . 1 . ]" 1
86 1 22 VAL MG2 1 27 CYS HB3 4.000 . 5.000 4.382 3.304 4.689 . 0 0 "[ . 1 . ]" 1
87 1 10 ALA MB 1 12 ARG H 3.500 . 4.000 2.941 2.717 3.326 . 0 0 "[ . 1 . ]" 1
88 1 10 ALA MB 1 13 GLU H 3.500 . 4.000 2.346 2.109 2.597 . 0 0 "[ . 1 . ]" 1
89 1 10 ALA MB 1 14 ARG H 4.500 . 5.500 4.701 4.059 5.081 . 0 0 "[ . 1 . ]" 1
90 1 10 ALA MB 1 13 GLU HB3 4.000 . 5.000 3.654 3.115 4.733 . 0 0 "[ . 1 . ]" 1
91 1 7 CYS HA 1 9 VAL MG2 3.500 . 4.000 3.439 3.129 4.028 0.028 6 0 "[ . 1 . ]" 1
92 1 9 VAL MG1 1 13 GLU H 4.500 . 5.500 3.822 3.284 4.326 . 0 0 "[ . 1 . ]" 1
93 1 9 VAL MG1 1 13 GLU HB2 4.000 . 5.000 2.694 2.019 3.715 . 0 0 "[ . 1 . ]" 1
94 1 18 GLY HA3 1 22 VAL MG2 3.500 . 4.000 3.981 3.798 4.021 0.021 3 0 "[ . 1 . ]" 1
95 1 19 PHE H 1 22 VAL MG2 4.000 . 5.000 4.329 4.181 4.486 . 0 0 "[ . 1 . ]" 1
96 1 23 THR MG 1 25 SER H 4.500 . 5.500 4.475 4.315 4.925 . 0 0 "[ . 1 . ]" 1
97 1 23 THR MG 1 26 GLN H 4.500 . 5.500 4.580 4.266 4.843 . 0 0 "[ . 1 . ]" 1
98 1 23 THR MG 1 26 GLN QE 4.500 . 5.500 4.620 3.140 5.450 . 0 0 "[ . 1 . ]" 1
99 1 26 GLN H 1 28 ALA MB 4.500 . 5.500 4.792 4.537 5.072 . 0 0 "[ . 1 . ]" 1
100 1 38 VAL H 1 41 VAL MG2 4.500 . 5.500 3.435 3.164 3.692 . 0 0 "[ . 1 . ]" 1
101 1 38 VAL HB 1 41 VAL MG2 3.500 . 4.000 2.199 1.917 2.637 . 0 0 "[ . 1 . ]" 1
102 1 38 VAL MG1 1 41 VAL MG2 4.000 . 5.000 2.601 2.070 3.057 . 0 0 "[ . 1 . ]" 1
103 1 38 VAL MG1 1 41 VAL H 4.000 . 5.000 3.543 3.084 4.241 . 0 0 "[ . 1 . ]" 1
104 1 39 ARG H 1 41 VAL MG2 4.500 . 5.500 3.858 3.489 4.223 . 0 0 "[ . 1 . ]" 1
105 1 41 VAL MG2 1 43 TRP HA 4.500 . 5.500 4.119 3.989 4.286 . 0 0 "[ . 1 . ]" 1
106 1 41 VAL MG2 1 43 TRP HE1 4.500 . 5.500 3.316 2.654 3.893 . 0 0 "[ . 1 . ]" 1
107 1 41 VAL MG2 1 43 TRP HD1 3.500 . 4.000 2.984 2.775 3.318 . 0 0 "[ . 1 . ]" 1
108 1 3 GLN QG 1 4 THR H 4.500 . 5.500 4.058 3.256 4.648 . 0 0 "[ . 1 . ]" 1
109 1 3 GLN H 1 4 THR MG 4.000 . 5.000 3.965 3.090 4.923 . 0 0 "[ . 1 . ]" 1
110 1 4 THR MG 1 5 GLU H 4.000 . 5.000 3.469 3.024 4.008 . 0 0 "[ . 1 . ]" 1
111 1 6 THR MG 1 7 CYS H 4.000 . 5.000 2.726 2.091 3.817 . 0 0 "[ . 1 . ]" 1
112 1 6 THR MG 1 7 CYS HA 4.500 . 5.500 4.245 3.815 4.530 . 0 0 "[ . 1 . ]" 1
113 1 8 THR H 1 9 VAL MG2 4.500 . 5.500 3.751 3.237 4.303 . 0 0 "[ . 1 . ]" 1
114 1 8 THR MG 1 9 VAL H 4.500 . 5.500 4.140 3.836 4.220 . 0 0 "[ . 1 . ]" 1
115 1 9 VAL MG1 1 10 ALA H 3.500 . 4.000 1.822 1.675 2.073 . 0 0 "[ . 1 . ]" 1
116 1 9 VAL MG2 1 10 ALA H 4.000 . 5.000 3.864 3.820 3.952 . 0 0 "[ . 1 . ]" 1
117 1 10 ALA MB 1 11 PRO HA 4.000 . 5.000 4.738 4.656 4.800 . 0 0 "[ . 1 . ]" 1
118 1 21 GLY H 1 22 VAL MG2 4.000 . 5.000 3.913 3.863 4.039 . 0 0 "[ . 1 . ]" 1
119 1 22 VAL MG2 1 23 THR H 4.500 . 5.500 3.259 2.971 3.771 . 0 0 "[ . 1 . ]" 1
120 1 22 VAL MG2 1 23 THR HA 4.000 . 5.000 3.785 3.627 4.136 . 0 0 "[ . 1 . ]" 1
121 1 37 THR MG 1 38 VAL H 4.500 . 5.500 3.937 3.675 4.315 . 0 0 "[ . 1 . ]" 1
122 1 37 THR H 1 38 VAL MG2 4.500 . 5.500 4.095 3.754 4.569 . 0 0 "[ . 1 . ]" 1
123 1 38 VAL MG1 1 39 ARG H 2.700 . 3.200 2.077 1.782 2.538 . 0 0 "[ . 1 . ]" 1
124 1 38 VAL MG2 1 39 ARG H 4.000 . 5.000 3.960 3.843 4.094 . 0 0 "[ . 1 . ]" 1
125 1 41 VAL MG1 1 42 PRO HD3 4.000 . 5.000 3.229 3.145 3.904 . 0 0 "[ . 1 . ]" 1
126 1 41 VAL MG2 1 42 PRO HD3 4.000 . 5.000 3.930 3.876 4.546 . 0 0 "[ . 1 . ]" 1
127 1 49 THR HA 1 50 ILE QG 4.000 . 5.000 3.675 3.354 3.993 . 0 0 "[ . 1 . ]" 1
128 1 49 THR MG 1 50 ILE H 4.000 . 5.000 4.095 3.858 4.335 . 0 0 "[ . 1 . ]" 1
129 1 3 GLN QG 1 51 ASP HA 4.000 . 5.000 3.907 2.477 4.901 . 0 0 "[ . 1 . ]" 1
130 1 6 THR H 1 48 ASN QB 4.500 . 5.500 4.548 3.119 5.178 . 0 0 "[ . 1 . ]" 1
131 1 9 VAL MG2 1 48 ASN QB 4.500 . 5.500 2.563 1.899 3.352 . 0 0 "[ . 1 . ]" 1
132 1 9 VAL HA 1 48 ASN QD 4.500 . 5.500 4.678 3.971 5.482 . 0 0 "[ . 1 . ]" 1
133 1 14 ARG HB3 1 42 PRO QG 3.500 . 4.000 3.133 2.509 3.627 . 0 0 "[ . 1 . ]" 1
134 1 14 ARG HB2 1 42 PRO QG 3.500 . 4.000 3.499 2.834 4.017 0.017 17 0 "[ . 1 . ]" 1
135 1 14 ARG HD3 1 42 PRO QG 4.000 . 5.000 4.292 3.380 5.003 0.003 14 0 "[ . 1 . ]" 1
136 1 14 ARG HD2 1 42 PRO QG 4.000 . 5.000 4.036 3.489 4.888 . 0 0 "[ . 1 . ]" 1
137 1 15 GLN H 1 42 PRO QG 4.500 . 5.500 5.273 4.508 5.523 0.023 5 0 "[ . 1 . ]" 1
138 1 15 GLN QB 1 46 TYR H 3.500 . 4.000 2.721 2.199 4.033 0.033 11 0 "[ . 1 . ]" 1
139 1 16 ASN H 1 42 PRO QG 4.500 . 5.500 4.150 3.429 4.602 . 0 0 "[ . 1 . ]" 1
140 1 16 ASN QD 1 42 PRO HB3 3.500 . 4.000 2.738 1.841 3.965 . 0 0 "[ . 1 . ]" 1
141 1 24 PRO QG 1 34 PHE HZ 4.500 . 5.500 4.867 3.739 5.438 . 0 0 "[ . 1 . ]" 1
142 1 32 CYS HA 1 47 PRO QD 4.000 . 5.000 3.376 3.112 3.816 . 0 0 "[ . 1 . ]" 1
143 1 33 CYS H 1 47 PRO QD 4.000 . 5.000 3.757 3.612 3.986 . 0 0 "[ . 1 . ]" 1
144 1 4 THR H 1 50 ILE MG 4.500 4.500 34.500 6.105 4.465 7.454 0.035 6 0 "[ . 1 . ]" 1
145 1 10 ALA MB 1 12 ARG QG 4.500 . 5.500 3.992 2.045 5.075 . 0 0 "[ . 1 . ]" 1
146 1 13 GLU HA 1 15 GLN QE 4.500 . 5.500 4.851 3.613 5.511 0.011 2 0 "[ . 1 . ]" 1
147 1 16 ASN QD 1 18 GLY H 4.000 . 5.000 3.792 2.102 4.510 . 0 0 "[ . 1 . ]" 1
148 1 16 ASN QD 1 19 PHE HA 4.000 . 5.000 3.329 2.707 3.842 . 0 0 "[ . 1 . ]" 1
149 1 22 VAL H 1 26 GLN QB 4.500 . 5.500 5.301 5.136 5.399 . 0 0 "[ . 1 . ]" 1
150 1 23 THR H 1 26 GLN QG 3.500 . 4.000 3.226 2.413 3.828 . 0 0 "[ . 1 . ]" 1
151 1 23 THR HG1 1 26 GLN QG 3.500 . 4.000 2.989 1.829 3.593 . 0 0 "[ . 1 . ]" 1
152 1 25 SER HA 1 28 ALA MB 3.500 . 4.000 2.570 2.159 2.970 . 0 0 "[ . 1 . ]" 1
153 1 25 SER QB 1 29 ASN H 4.500 . 5.500 5.178 4.777 5.479 . 0 0 "[ . 1 . ]" 1
154 1 25 SER QB 1 29 ASN QD 4.500 . 5.500 4.839 4.144 5.458 . 0 0 "[ . 1 . ]" 1
155 1 26 GLN HA 1 29 ASN QD 4.500 . 5.500 4.107 3.245 5.172 . 0 0 "[ . 1 . ]" 1
156 1 26 GLN HA 1 29 ASN QB 4.000 . 5.000 2.427 2.126 3.108 . 0 0 "[ . 1 . ]" 1
157 1 30 LYS QG 1 32 CYS H 4.500 . 5.500 4.890 2.378 5.471 . 0 0 "[ . 1 . ]" 1
158 1 39 ARG QB 1 43 TRP HZ2 4.000 . 5.000 4.325 2.763 4.932 . 0 0 "[ . 1 . ]" 1
159 1 39 ARG QG 1 43 TRP HZ2 4.000 . 5.000 3.391 2.626 5.014 0.014 4 0 "[ . 1 . ]" 1
160 1 39 ARG QD 1 43 TRP HZ2 4.000 . 5.000 4.094 2.099 5.010 0.010 10 0 "[ . 1 . ]" 1
161 1 42 PRO QG 1 45 PHE HB3 4.000 . 5.000 3.595 3.200 4.044 . 0 0 "[ . 1 . ]" 1
162 1 1 GLU QB 1 2 ALA H 4.500 . 5.500 3.168 2.025 4.045 . 0 0 "[ . 1 . ]" 1
163 1 2 ALA HA 1 3 GLN QE 4.500 . 5.500 4.615 2.737 5.333 . 0 0 "[ . 1 . ]" 1
164 1 2 ALA MB 1 3 GLN H 4.000 . 5.000 3.377 2.152 3.741 . 0 0 "[ . 1 . ]" 1
165 1 5 GLU QG 1 6 THR H 4.500 . 5.500 3.953 3.380 4.316 . 0 0 "[ . 1 . ]" 1
166 1 10 ALA H 1 11 PRO QD 4.500 . 5.500 4.331 4.161 4.400 . 0 0 "[ . 1 . ]" 1
167 1 10 ALA MB 1 11 PRO QD 4.000 . 5.000 2.772 2.285 3.179 . 0 0 "[ . 1 . ]" 1
168 1 10 ALA HA 1 11 PRO QD 2.300 . 2.800 1.918 1.886 1.995 . 0 0 "[ . 1 . ]" 1
169 1 11 PRO QB 1 12 ARG H 3.500 . 4.000 2.600 2.105 2.946 . 0 0 "[ . 1 . ]" 1
170 1 11 PRO QG 1 12 ARG H 4.000 . 5.000 3.346 3.083 3.592 . 0 0 "[ . 1 . ]" 1
171 1 11 PRO QD 1 12 ARG H 3.500 . 4.000 3.444 3.310 3.651 . 0 0 "[ . 1 . ]" 1
172 1 15 GLN QB 1 16 ASN H 4.500 . 5.500 3.491 2.697 3.921 . 0 0 "[ . 1 . ]" 1
173 1 15 GLN QG 1 16 ASN H 4.500 . 5.500 4.174 3.238 4.778 . 0 0 "[ . 1 . ]" 1
174 1 17 CYS H 1 18 GLY QA 4.500 . 5.500 4.337 4.207 4.491 . 0 0 "[ . 1 . ]" 1
175 1 23 THR HA 1 24 PRO QB 4.500 . 5.500 4.863 4.842 4.881 . 0 0 "[ . 1 . ]" 1
176 1 23 THR HA 1 24 PRO QG 3.500 . 4.000 4.013 3.982 4.036 0.036 5 0 "[ . 1 . ]" 1
177 1 23 THR HA 1 24 PRO QD 3.500 . 4.000 2.094 2.058 2.120 . 0 0 "[ . 1 . ]" 1
178 1 23 THR MG 1 24 PRO QG 4.500 . 5.500 4.232 3.764 4.533 . 0 0 "[ . 1 . ]" 1
179 1 23 THR HB 1 24 PRO QD 3.500 . 4.000 2.122 1.991 2.351 . 0 0 "[ . 1 . ]" 1
180 1 24 PRO QB 1 25 SER H 3.500 . 4.000 2.760 2.269 2.880 . 0 0 "[ . 1 . ]" 1
181 1 25 SER H 1 26 GLN QG 4.000 . 5.000 4.683 4.205 4.942 . 0 0 "[ . 1 . ]" 1
182 1 25 SER QB 1 26 GLN H 3.500 . 4.000 2.793 2.306 3.356 . 0 0 "[ . 1 . ]" 1
183 1 26 GLN QG 1 27 CYS H 4.000 . 5.000 4.204 3.869 4.317 . 0 0 "[ . 1 . ]" 1
184 1 27 CYS H 1 28 ALA MB 4.500 . 5.500 4.351 4.202 4.442 . 0 0 "[ . 1 . ]" 1
185 1 28 ALA MB 1 29 ASN H 2.700 . 3.200 3.200 3.123 3.254 0.054 5 0 "[ . 1 . ]" 1
186 1 29 ASN H 1 30 LYS QB 4.500 . 5.500 4.402 3.729 5.146 . 0 0 "[ . 1 . ]" 1
187 1 30 LYS QG 1 31 GLY H 4.500 . 5.500 3.975 1.685 4.568 . 0 0 "[ . 1 . ]" 1
188 1 39 ARG HA 1 40 GLY QA 4.500 . 5.500 4.157 4.116 4.205 . 0 0 "[ . 1 . ]" 1
189 1 39 ARG QB 1 40 GLY H 2.700 . 3.200 2.467 2.034 3.176 . 0 0 "[ . 1 . ]" 1
190 1 39 ARG QG 1 40 GLY H 4.500 . 5.500 3.092 1.698 4.152 . 0 0 "[ . 1 . ]" 1
191 1 40 GLY QA 1 41 VAL H 3.500 . 4.000 2.743 2.529 2.955 . 0 0 "[ . 1 . ]" 1
192 1 40 GLY QA 1 41 VAL MG1 4.500 . 5.500 3.559 3.308 3.761 . 0 0 "[ . 1 . ]" 1
193 1 40 GLY QA 1 41 VAL MG2 4.500 . 5.500 3.998 3.852 4.078 . 0 0 "[ . 1 . ]" 1
194 1 46 TYR H 1 47 PRO QD 4.500 . 5.500 4.390 4.373 4.414 . 0 0 "[ . 1 . ]" 1
195 1 48 ASN QB 1 49 THR H 3.500 . 4.000 3.767 3.489 3.920 . 0 0 "[ . 1 . ]" 1
196 1 52 VAL H 1 53 PRO QD 4.500 . 5.500 3.953 3.107 4.421 . 0 0 "[ . 1 . ]" 1
197 1 52 VAL HA 1 53 PRO QD 2.700 . 3.200 1.981 1.890 2.123 . 0 0 "[ . 1 . ]" 1
198 1 52 VAL MG1 1 53 PRO QD 4.500 . 5.500 3.339 2.960 3.735 . 0 0 "[ . 1 . ]" 1
199 1 52 VAL MG2 1 53 PRO QD 4.500 . 5.500 3.847 3.447 4.145 . 0 0 "[ . 1 . ]" 1
200 1 53 PRO HA 1 54 PRO QD 3.500 . 4.000 2.659 1.931 3.529 . 0 0 "[ . 1 . ]" 1
201 1 54 PRO QD 1 55 GLU H 4.500 . 5.500 3.491 1.691 4.972 . 0 0 "[ . 1 . ]" 1
202 1 56 GLU QB 1 57 GLU H 4.000 . 5.000 3.201 2.131 3.903 . 0 0 "[ . 1 . ]" 1
203 1 3 GLN H 1 3 GLN QG 4.000 . 5.000 3.365 2.250 3.975 . 0 0 "[ . 1 . ]" 1
204 1 3 GLN HA 1 3 GLN QG 3.500 . 4.000 2.271 2.046 2.629 . 0 0 "[ . 1 . ]" 1
205 1 4 THR H 1 4 THR MG 4.000 . 5.000 3.211 2.532 3.761 . 0 0 "[ . 1 . ]" 1
206 1 6 THR H 1 6 THR MG 3.500 . 4.000 3.875 2.086 4.005 0.005 15 0 "[ . 1 . ]" 1
207 1 8 THR H 1 8 THR MG 3.500 . 4.000 1.842 1.686 2.053 . 0 0 "[ . 1 . ]" 1
208 1 9 VAL H 1 9 VAL MG1 4.500 . 5.500 3.903 3.819 3.964 . 0 0 "[ . 1 . ]" 1
209 1 9 VAL H 1 9 VAL MG2 2.700 . 3.200 2.732 2.345 2.945 . 0 0 "[ . 1 . ]" 1
210 1 12 ARG H 1 12 ARG QG 2.700 . 3.200 2.479 1.691 2.910 . 0 0 "[ . 1 . ]" 1
211 1 12 ARG H 1 12 ARG QD 4.500 . 5.500 3.605 1.763 4.333 . 0 0 "[ . 1 . ]" 1
212 1 15 GLN H 1 15 GLN QG 4.000 . 5.000 3.023 2.132 4.054 . 0 0 "[ . 1 . ]" 1
213 1 15 GLN QB 1 15 GLN HE22 4.500 . 5.500 3.880 3.281 4.311 . 0 0 "[ . 1 . ]" 1
214 1 16 ASN H 1 16 ASN QD 4.500 . 5.500 4.439 4.105 4.695 . 0 0 "[ . 1 . ]" 1
215 1 22 VAL H 1 22 VAL MG2 3.500 . 4.000 1.825 1.788 1.928 . 0 0 "[ . 1 . ]" 1
216 1 23 THR H 1 23 THR MG 3.500 . 4.000 3.090 2.485 3.477 . 0 0 "[ . 1 . ]" 1
217 1 25 SER H 1 25 SER QB 2.700 . 3.200 2.455 2.167 2.788 . 0 0 "[ . 1 . ]" 1
218 1 26 GLN H 1 26 GLN QG 2.700 . 3.200 2.553 2.031 2.879 . 0 0 "[ . 1 . ]" 1
219 1 28 ALA H 1 28 ALA MB 2.700 . 3.200 2.260 2.155 2.316 . 0 0 "[ . 1 . ]" 1
220 1 30 LYS H 1 30 LYS QB 2.700 . 3.200 2.326 2.146 3.001 . 0 0 "[ . 1 . ]" 1
221 1 30 LYS H 1 30 LYS QG 3.500 . 4.000 3.253 1.847 4.034 0.034 18 0 "[ . 1 . ]" 1
222 1 37 THR H 1 37 THR MG 2.700 . 3.200 2.777 2.033 3.106 . 0 0 "[ . 1 . ]" 1
223 1 38 VAL H 1 38 VAL MG1 4.000 . 5.000 3.843 3.801 3.898 . 0 0 "[ . 1 . ]" 1
224 1 38 VAL H 1 38 VAL MG2 2.700 . 3.200 2.532 2.283 2.780 . 0 0 "[ . 1 . ]" 1
225 1 39 ARG H 1 39 ARG QB 2.700 . 3.200 2.377 2.194 2.739 . 0 0 "[ . 1 . ]" 1
226 1 39 ARG H 1 39 ARG QG 3.500 . 4.000 3.203 1.687 4.050 0.050 6 0 "[ . 1 . ]" 1
227 1 41 VAL H 1 41 VAL MG1 2.700 . 3.200 2.458 2.193 2.953 . 0 0 "[ . 1 . ]" 1
228 1 41 VAL H 1 41 VAL MG2 2.700 . 3.200 1.871 1.728 2.199 . 0 0 "[ . 1 . ]" 1
229 1 48 ASN H 1 48 ASN QB 3.500 . 4.000 2.612 2.400 2.851 . 0 0 "[ . 1 . ]" 1
230 1 49 THR H 1 49 THR MG 3.500 . 4.000 2.417 2.183 2.738 . 0 0 "[ . 1 . ]" 1
231 1 52 VAL H 1 52 VAL MG2 2.700 . 3.200 1.921 1.680 2.275 . 0 0 "[ . 1 . ]" 1
232 1 59 GLU H 1 59 GLU QB 3.500 . 4.000 2.554 2.167 3.182 . 0 0 "[ . 1 . ]" 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 340
_Distance_constraint_stats_list.Viol_count 145
_Distance_constraint_stats_list.Viol_total 65.875
_Distance_constraint_stats_list.Viol_max 0.073
_Distance_constraint_stats_list.Viol_rms 0.0045
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0239
_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 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 3 GLN 0.027 0.024 6 0 "[ . 1 . ]"
1 4 THR 0.125 0.073 6 0 "[ . 1 . ]"
1 5 GLU 0.029 0.029 4 0 "[ . 1 . ]"
1 6 THR 0.033 0.017 6 0 "[ . 1 . ]"
1 7 CYS 0.026 0.019 14 0 "[ . 1 . ]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 9 VAL 0.007 0.007 16 0 "[ . 1 . ]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 13 GLU 0.179 0.029 11 0 "[ . 1 . ]"
1 14 ARG 0.238 0.029 11 0 "[ . 1 . ]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 17 CYS 0.495 0.051 11 0 "[ . 1 . ]"
1 18 GLY 0.058 0.058 14 0 "[ . 1 . ]"
1 19 PHE 1.913 0.073 12 0 "[ . 1 . ]"
1 20 PRO 0.264 0.027 2 0 "[ . 1 . ]"
1 21 GLY 1.166 0.073 12 0 "[ . 1 . ]"
1 22 VAL 0.477 0.038 19 0 "[ . 1 . ]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 26 GLN 0.005 0.005 8 0 "[ . 1 . ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 28 ALA 0.015 0.012 17 0 "[ . 1 . ]"
1 29 ASN 0.127 0.023 18 0 "[ . 1 . ]"
1 30 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 31 GLY 0.064 0.019 11 0 "[ . 1 . ]"
1 32 CYS 0.087 0.023 18 0 "[ . 1 . ]"
1 33 CYS 0.151 0.038 6 0 "[ . 1 . ]"
1 34 PHE 0.038 0.034 7 0 "[ . 1 . ]"
1 35 ASP 0.003 0.003 2 0 "[ . 1 . ]"
1 36 ASP 0.170 0.023 6 0 "[ . 1 . ]"
1 37 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 39 ARG 0.008 0.008 13 0 "[ . 1 . ]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 41 VAL 0.008 0.008 13 0 "[ . 1 . ]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 43 TRP 0.206 0.034 7 0 "[ . 1 . ]"
1 44 CYS 0.066 0.058 14 0 "[ . 1 . ]"
1 45 PHE 0.266 0.038 13 0 "[ . 1 . ]"
1 46 TYR 0.054 0.017 11 0 "[ . 1 . ]"
1 47 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 48 ASN 0.059 0.017 6 0 "[ . 1 . ]"
1 49 THR 0.026 0.010 11 0 "[ . 1 . ]"
1 50 ILE 0.012 0.012 3 0 "[ . 1 . ]"
1 51 ASP 0.135 0.073 6 0 "[ . 1 . ]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 56 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 57 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 59 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 60 PHE 0.000 0.000 . 0 "[ . 1 . ]"
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 GLN HA 1 51 ASP HA 4.000 . 5.000 4.308 3.383 5.024 0.024 6 0 "[ . 1 . ]" 2
2 1 4 THR H 1 50 ILE H 4.500 . 5.500 4.772 3.203 5.445 . 0 0 "[ . 1 . ]" 2
3 1 4 THR H 1 51 ASP HA 4.500 . 5.500 4.917 3.510 5.573 0.073 6 0 "[ . 1 . ]" 2
4 1 5 GLU HA 1 49 THR HA 3.500 . 4.000 3.094 2.418 3.798 . 0 0 "[ . 1 . ]" 2
5 1 6 THR H 1 48 ASN H 3.500 . 4.000 3.437 2.445 4.017 0.017 6 0 "[ . 1 . ]" 2
6 1 6 THR HA 1 48 ASN H 4.500 . 5.500 5.112 4.620 5.428 . 0 0 "[ . 1 . ]" 2
7 1 6 THR HB 1 48 ASN H 4.000 . 5.000 4.276 3.392 5.002 0.002 9 0 "[ . 1 . ]" 2
8 1 7 CYS H 1 48 ASN H 4.500 . 5.500 4.916 4.649 5.141 . 0 0 "[ . 1 . ]" 2
9 1 7 CYS HA 1 33 CYS HB3 4.000 . 5.000 4.354 4.109 4.851 . 0 0 "[ . 1 . ]" 2
10 1 7 CYS HA 1 45 PHE HZ 4.000 . 5.000 4.079 3.444 5.019 0.019 14 0 "[ . 1 . ]" 2
11 1 7 CYS HB3 1 45 PHE HZ 3.500 . 4.000 2.487 1.975 3.464 . 0 0 "[ . 1 . ]" 2
12 1 7 CYS HA 1 47 PRO HA 3.500 . 4.000 2.654 2.111 3.281 . 0 0 "[ . 1 . ]" 2
13 1 7 CYS HA 1 47 PRO HB3 4.000 . 5.000 3.936 2.658 4.696 . 0 0 "[ . 1 . ]" 2
14 1 7 CYS HA 1 48 ASN H 4.000 . 5.000 3.058 2.564 3.996 . 0 0 "[ . 1 . ]" 2
15 1 7 CYS HB3 1 33 CYS H 4.500 . 5.500 4.847 4.677 5.433 . 0 0 "[ . 1 . ]" 2
16 1 9 VAL H 1 14 ARG HG2 4.500 . 5.500 4.172 3.593 4.599 . 0 0 "[ . 1 . ]" 2
17 1 9 VAL H 1 14 ARG HE 4.500 . 5.500 3.186 2.381 3.854 . 0 0 "[ . 1 . ]" 2
18 1 9 VAL HB 1 14 ARG HG2 4.000 . 5.000 2.246 1.974 2.560 . 0 0 "[ . 1 . ]" 2
19 1 9 VAL HB 1 45 PHE HZ 4.500 . 5.500 5.183 4.487 5.507 0.007 16 0 "[ . 1 . ]" 2
20 1 14 ARG HB3 1 42 PRO HD2 4.500 . 5.500 3.700 3.184 4.281 . 0 0 "[ . 1 . ]" 2
21 1 14 ARG HB2 1 42 PRO HD2 3.500 . 4.000 3.581 2.801 3.982 . 0 0 "[ . 1 . ]" 2
22 1 14 ARG HB3 1 45 PHE HA 4.500 . 5.500 5.313 5.081 5.506 0.006 6 0 "[ . 1 . ]" 2
23 1 14 ARG HB3 1 46 TYR H 4.500 . 5.500 5.406 5.213 5.517 0.017 11 0 "[ . 1 . ]" 2
24 1 15 GLN H 1 45 PHE HA 4.500 . 5.500 4.937 4.164 5.352 . 0 0 "[ . 1 . ]" 2
25 1 15 GLN H 1 45 PHE HB2 4.000 . 5.000 2.931 2.359 3.370 . 0 0 "[ . 1 . ]" 2
26 1 15 GLN H 1 46 TYR H 4.500 . 5.500 3.585 3.227 3.852 . 0 0 "[ . 1 . ]" 2
27 1 15 GLN H 1 46 TYR HB2 4.500 . 5.500 4.163 3.822 4.499 . 0 0 "[ . 1 . ]" 2
28 1 15 GLN HA 1 46 TYR H 4.500 . 5.500 4.924 4.606 5.249 . 0 0 "[ . 1 . ]" 2
29 1 16 ASN HA 1 45 PHE HA 3.500 . 4.000 3.170 2.763 3.488 . 0 0 "[ . 1 . ]" 2
30 1 16 ASN HA 1 46 TYR H 4.000 . 5.000 4.765 4.395 4.995 . 0 0 "[ . 1 . ]" 2
31 1 17 CYS H 1 42 PRO HB3 4.500 . 5.500 5.059 4.607 5.472 . 0 0 "[ . 1 . ]" 2
32 1 17 CYS H 1 42 PRO HB2 4.000 . 5.000 4.085 3.589 4.531 . 0 0 "[ . 1 . ]" 2
33 1 17 CYS H 1 45 PHE HA 2.700 . 3.200 1.998 1.730 2.406 . 0 0 "[ . 1 . ]" 2
34 1 17 CYS HA 1 45 PHE HA 3.500 . 4.000 3.854 3.623 4.038 0.038 13 0 "[ . 1 . ]" 2
35 1 17 CYS H 1 45 PHE HB2 4.000 . 5.000 4.054 3.752 4.677 . 0 0 "[ . 1 . ]" 2
36 1 17 CYS H 1 46 TYR H 4.500 . 5.500 4.143 3.833 4.516 . 0 0 "[ . 1 . ]" 2
37 1 17 CYS HB2 1 33 CYS H 4.500 . 5.500 4.928 4.441 5.337 . 0 0 "[ . 1 . ]" 2
38 1 17 CYS HB2 1 45 PHE H 4.500 . 5.500 3.798 3.450 3.971 . 0 0 "[ . 1 . ]" 2
39 1 17 CYS HB2 1 45 PHE HA 2.700 . 3.200 2.074 1.974 2.351 . 0 0 "[ . 1 . ]" 2
40 1 17 CYS HB2 1 46 TYR H 3.500 . 4.000 3.174 2.878 3.419 . 0 0 "[ . 1 . ]" 2
41 1 18 GLY H 1 44 CYS H 4.500 . 5.500 5.019 4.757 5.248 . 0 0 "[ . 1 . ]" 2
42 1 18 GLY H 1 45 PHE HA 4.000 . 5.000 4.116 3.918 4.430 . 0 0 "[ . 1 . ]" 2
43 1 18 GLY HA3 1 44 CYS HB3 3.500 . 4.000 3.757 3.431 4.058 0.058 14 0 "[ . 1 . ]" 2
44 1 19 PHE HZ 1 26 GLN HB3 4.500 . 5.500 5.135 4.766 5.479 . 0 0 "[ . 1 . ]" 2
45 1 19 PHE HZ 1 26 GLN HE22 4.000 . 5.000 3.227 1.932 5.005 0.005 8 0 "[ . 1 . ]" 2
46 1 19 PHE HZ 1 26 GLN HE21 4.000 . 5.000 3.992 2.357 4.853 . 0 0 "[ . 1 . ]" 2
47 1 24 PRO HD3 1 34 PHE HZ 4.000 . 5.000 3.328 2.535 3.915 . 0 0 "[ . 1 . ]" 2
48 1 27 CYS HB3 1 34 PHE H 4.500 . 5.500 4.701 4.340 5.240 . 0 0 "[ . 1 . ]" 2
49 1 27 CYS H 1 44 CYS HB2 4.500 . 5.500 5.037 4.822 5.492 . 0 0 "[ . 1 . ]" 2
50 1 28 ALA H 1 34 PHE HB2 4.500 . 5.500 4.749 3.220 5.504 0.004 10 0 "[ . 1 . ]" 2
51 1 32 CYS HA 1 45 PHE H 4.500 . 5.500 5.081 4.825 5.238 . 0 0 "[ . 1 . ]" 2
52 1 32 CYS HA 1 46 TYR HA 3.500 . 4.000 3.116 2.772 3.583 . 0 0 "[ . 1 . ]" 2
53 1 33 CYS H 1 44 CYS HA 4.500 . 5.500 5.280 4.881 5.508 0.008 7 0 "[ . 1 . ]" 2
54 1 33 CYS H 1 45 PHE H 3.500 . 4.000 3.871 3.548 4.024 0.024 11 0 "[ . 1 . ]" 2
55 1 33 CYS HB2 1 45 PHE H 4.000 . 5.000 3.833 3.560 4.284 . 0 0 "[ . 1 . ]" 2
56 1 33 CYS HB3 1 45 PHE H 4.500 . 5.500 4.938 4.534 5.133 . 0 0 "[ . 1 . ]" 2
57 1 33 CYS HB3 1 45 PHE HZ 3.500 . 4.000 3.359 2.922 4.038 0.038 6 0 "[ . 1 . ]" 2
58 1 33 CYS HB2 1 45 PHE HZ 3.500 . 4.000 3.366 2.878 3.956 . 0 0 "[ . 1 . ]" 2
59 1 33 CYS HB2 1 46 TYR HA 4.500 . 5.500 4.701 4.389 5.190 . 0 0 "[ . 1 . ]" 2
60 1 34 PHE H 1 45 PHE H 4.500 . 5.500 5.036 4.955 5.179 . 0 0 "[ . 1 . ]" 2
61 1 34 PHE HA 1 45 PHE H 4.000 . 5.000 3.457 3.316 3.662 . 0 0 "[ . 1 . ]" 2
62 1 34 PHE HA 1 44 CYS HA 2.300 . 2.800 2.383 2.229 2.550 . 0 0 "[ . 1 . ]" 2
63 1 34 PHE HA 1 43 TRP HA 4.500 . 5.500 4.673 4.380 5.020 . 0 0 "[ . 1 . ]" 2
64 1 34 PHE HZ 1 43 TRP HE3 2.300 . 2.800 2.372 2.002 2.834 0.034 7 0 "[ . 1 . ]" 2
65 1 34 PHE HZ 1 43 TRP HB3 4.000 . 5.000 3.495 3.151 3.859 . 0 0 "[ . 1 . ]" 2
66 1 34 PHE HZ 1 43 TRP HB2 4.000 . 5.000 3.374 3.017 4.389 . 0 0 "[ . 1 . ]" 2
67 1 34 PHE HB3 1 44 CYS HA 4.500 . 5.500 5.126 4.979 5.297 . 0 0 "[ . 1 . ]" 2
68 1 35 ASP H 1 44 CYS HA 4.000 . 5.000 3.728 3.511 3.971 . 0 0 "[ . 1 . ]" 2
69 1 35 ASP H 1 43 TRP HA 3.500 . 4.000 3.035 2.758 3.414 . 0 0 "[ . 1 . ]" 2
70 1 35 ASP H 1 43 TRP HB3 4.000 . 5.000 2.506 2.227 3.170 . 0 0 "[ . 1 . ]" 2
71 1 35 ASP H 1 43 TRP HD1 4.500 . 5.500 4.675 4.418 5.503 0.003 2 0 "[ . 1 . ]" 2
72 1 35 ASP H 1 45 PHE H 4.000 . 5.000 4.600 4.337 4.931 . 0 0 "[ . 1 . ]" 2
73 1 35 ASP HB2 1 45 PHE HZ 3.500 . 4.000 3.397 2.070 3.829 . 0 0 "[ . 1 . ]" 2
74 1 36 ASP HA 1 43 TRP HE3 4.000 . 5.000 4.920 4.005 5.020 0.020 7 0 "[ . 1 . ]" 2
75 1 36 ASP HB3 1 43 TRP HE3 3.500 . 4.000 3.855 2.768 4.023 0.023 6 0 "[ . 1 . ]" 2
76 1 38 VAL H 1 43 TRP HE1 4.500 . 5.500 4.160 3.531 4.731 . 0 0 "[ . 1 . ]" 2
77 1 5 GLU H 1 50 ILE HB 4.500 4.500 34.500 8.067 6.740 9.789 . 0 0 "[ . 1 . ]" 2
78 1 7 CYS H 1 48 ASN HA 4.500 4.500 34.500 7.624 7.330 7.929 . 0 0 "[ . 1 . ]" 2
79 1 17 CYS H 1 44 CYS H 4.500 4.500 34.500 5.080 4.866 5.295 . 0 0 "[ . 1 . ]" 2
80 1 6 THR HA 1 8 THR H 4.000 . 5.000 3.776 3.268 4.080 . 0 0 "[ . 1 . ]" 2
81 1 10 ALA HA 1 12 ARG H 4.500 . 5.500 4.206 3.794 4.808 . 0 0 "[ . 1 . ]" 2
82 1 10 ALA H 1 13 GLU HB2 4.000 . 5.000 3.042 2.234 4.395 . 0 0 "[ . 1 . ]" 2
83 1 11 PRO HA 1 13 GLU H 4.500 . 5.500 4.798 4.500 5.168 . 0 0 "[ . 1 . ]" 2
84 1 11 PRO HA 1 14 ARG H 4.500 . 5.500 4.478 3.988 4.949 . 0 0 "[ . 1 . ]" 2
85 1 11 PRO HA 1 14 ARG HD2 2.700 . 3.200 2.581 2.031 3.107 . 0 0 "[ . 1 . ]" 2
86 1 11 PRO HA 1 14 ARG HE 4.000 . 5.000 3.163 2.485 4.239 . 0 0 "[ . 1 . ]" 2
87 1 12 ARG H 1 14 ARG H 4.500 . 5.500 4.291 3.621 4.566 . 0 0 "[ . 1 . ]" 2
88 1 12 ARG HA 1 14 ARG H 4.500 . 5.500 3.622 3.405 4.025 . 0 0 "[ . 1 . ]" 2
89 1 16 ASN HB2 1 18 GLY H 4.500 . 5.500 4.945 4.605 5.132 . 0 0 "[ . 1 . ]" 2
90 1 19 PHE H 1 22 VAL H 4.000 . 5.000 5.025 5.007 5.038 0.038 19 0 "[ . 1 . ]" 2
91 1 19 PHE HB3 1 22 VAL H 4.500 . 5.500 5.400 5.365 5.420 . 0 0 "[ . 1 . ]" 2
92 1 22 VAL HB 1 27 CYS H 3.500 . 4.000 3.425 2.870 3.659 . 0 0 "[ . 1 . ]" 2
93 1 23 THR H 1 26 GLN H 4.000 . 5.000 3.147 3.035 3.549 . 0 0 "[ . 1 . ]" 2
94 1 23 THR H 1 26 GLN HB2 2.700 . 3.200 1.860 1.661 2.304 . 0 0 "[ . 1 . ]" 2
95 1 23 THR H 1 26 GLN HB3 3.500 . 4.000 3.344 2.577 3.869 . 0 0 "[ . 1 . ]" 2
96 1 23 THR H 1 27 CYS H 3.500 . 4.000 3.390 3.068 3.649 . 0 0 "[ . 1 . ]" 2
97 1 23 THR H 1 27 CYS HB2 4.000 . 5.000 4.421 4.030 4.746 . 0 0 "[ . 1 . ]" 2
98 1 23 THR HB 1 25 SER H 3.500 . 4.000 2.972 2.690 3.603 . 0 0 "[ . 1 . ]" 2
99 1 23 THR HB 1 26 GLN H 4.000 . 5.000 3.962 3.725 4.239 . 0 0 "[ . 1 . ]" 2
100 1 23 THR HG1 1 26 GLN H 4.500 . 5.500 3.083 2.185 3.810 . 0 0 "[ . 1 . ]" 2
101 1 25 SER H 1 27 CYS H 4.000 . 5.000 4.161 3.950 4.600 . 0 0 "[ . 1 . ]" 2
102 1 25 SER H 1 28 ALA H 4.500 . 5.500 4.521 4.424 4.635 . 0 0 "[ . 1 . ]" 2
103 1 25 SER HA 1 28 ALA H 3.500 . 4.000 3.471 3.322 3.585 . 0 0 "[ . 1 . ]" 2
104 1 25 SER HA 1 29 ASN H 4.000 . 5.000 4.451 4.049 4.554 . 0 0 "[ . 1 . ]" 2
105 1 26 GLN H 1 28 ALA H 4.500 . 5.500 3.907 3.760 4.029 . 0 0 "[ . 1 . ]" 2
106 1 26 GLN HB3 1 28 ALA H 4.500 . 5.500 5.177 5.049 5.300 . 0 0 "[ . 1 . ]" 2
107 1 26 GLN HA 1 29 ASN H 3.500 . 4.000 3.309 3.173 3.847 . 0 0 "[ . 1 . ]" 2
108 1 26 GLN HA 1 30 LYS H 4.500 . 5.500 4.775 4.244 5.225 . 0 0 "[ . 1 . ]" 2
109 1 27 CYS HA 1 30 LYS H 4.000 . 5.000 3.986 3.470 4.469 . 0 0 "[ . 1 . ]" 2
110 1 27 CYS HA 1 31 GLY H 4.500 . 5.500 4.504 4.212 4.833 . 0 0 "[ . 1 . ]" 2
111 1 27 CYS HA 1 32 CYS H 4.000 . 5.000 4.094 3.864 4.724 . 0 0 "[ . 1 . ]" 2
112 1 27 CYS HB3 1 29 ASN H 4.500 . 5.500 4.867 4.755 5.023 . 0 0 "[ . 1 . ]" 2
113 1 28 ALA H 1 30 LYS H 4.500 . 5.500 4.390 4.048 4.768 . 0 0 "[ . 1 . ]" 2
114 1 28 ALA HA 1 30 LYS H 4.500 . 5.500 4.148 3.690 4.603 . 0 0 "[ . 1 . ]" 2
115 1 28 ALA HA 1 31 GLY H 3.500 . 4.000 3.427 3.094 4.012 0.012 17 0 "[ . 1 . ]" 2
116 1 28 ALA HA 1 32 CYS H 3.500 . 4.000 3.615 2.848 3.994 . 0 0 "[ . 1 . ]" 2
117 1 29 ASN HA 1 31 GLY H 4.000 . 5.000 4.788 4.031 5.019 0.019 11 0 "[ . 1 . ]" 2
118 1 29 ASN H 1 31 GLY H 4.000 . 5.000 3.917 3.622 4.216 . 0 0 "[ . 1 . ]" 2
119 1 29 ASN H 1 32 CYS H 4.000 . 5.000 4.954 4.758 5.023 0.023 18 0 "[ . 1 . ]" 2
120 1 30 LYS H 1 32 CYS H 3.500 . 4.000 3.786 3.353 4.000 . 0 0 "[ . 1 . ]" 2
121 1 34 PHE HZ 1 36 ASP HB3 3.500 . 4.000 3.029 2.446 3.529 . 0 0 "[ . 1 . ]" 2
122 1 34 PHE HZ 1 36 ASP HB2 4.500 . 5.500 4.472 3.741 5.094 . 0 0 "[ . 1 . ]" 2
123 1 35 ASP HA 1 37 THR H 4.000 . 5.000 4.450 3.930 4.833 . 0 0 "[ . 1 . ]" 2
124 1 36 ASP HA 1 38 VAL H 4.000 . 5.000 4.034 3.368 4.683 . 0 0 "[ . 1 . ]" 2
125 1 38 VAL HB 1 41 VAL H 4.000 . 5.000 4.392 4.134 5.000 . 0 0 "[ . 1 . ]" 2
126 1 39 ARG HA 1 41 VAL H 3.500 . 4.000 3.459 2.936 4.008 0.008 13 0 "[ . 1 . ]" 2
127 1 39 ARG HA 1 43 TRP HE1 2.700 . 3.200 2.665 1.817 2.951 . 0 0 "[ . 1 . ]" 2
128 1 39 ARG HA 1 43 TRP HZ2 3.500 . 4.000 3.393 2.724 3.906 . 0 0 "[ . 1 . ]" 2
129 1 41 VAL H 1 43 TRP HE1 4.500 . 5.500 4.516 3.849 5.176 . 0 0 "[ . 1 . ]" 2
130 1 42 PRO HA 1 44 CYS H 4.000 . 5.000 4.047 3.648 4.318 . 0 0 "[ . 1 . ]" 2
131 1 42 PRO HB2 1 45 PHE HA 4.500 . 5.500 4.531 4.343 4.857 . 0 0 "[ . 1 . ]" 2
132 1 47 PRO HB2 1 49 THR H 4.500 . 5.500 4.138 3.550 4.839 . 0 0 "[ . 1 . ]" 2
133 1 7 CYS HA 1 9 VAL H 4.500 4.500 34.500 5.262 4.526 6.224 . 0 0 "[ . 1 . ]" 2
134 1 1 GLU HA 1 2 ALA H 3.500 . 4.000 2.722 2.228 3.613 . 0 0 "[ . 1 . ]" 2
135 1 2 ALA HA 1 3 GLN H 2.700 . 3.200 2.572 2.216 3.108 . 0 0 "[ . 1 . ]" 2
136 1 3 GLN HA 1 4 THR H 2.700 . 3.200 2.295 2.206 2.531 . 0 0 "[ . 1 . ]" 2
137 1 3 GLN HB3 1 4 THR H 4.000 . 5.000 3.472 2.335 4.024 . 0 0 "[ . 1 . ]" 2
138 1 3 GLN HB2 1 4 THR H 4.000 . 5.000 4.334 3.652 4.634 . 0 0 "[ . 1 . ]" 2
139 1 4 THR H 1 5 GLU H 4.000 . 5.000 4.423 4.327 4.591 . 0 0 "[ . 1 . ]" 2
140 1 4 THR HB 1 5 GLU H 2.700 . 3.200 2.339 1.811 3.229 0.029 4 0 "[ . 1 . ]" 2
141 1 5 GLU HA 1 6 THR H 2.700 . 3.200 2.285 2.219 2.532 . 0 0 "[ . 1 . ]" 2
142 1 5 GLU HB2 1 6 THR H 4.000 . 5.000 4.155 3.764 4.414 . 0 0 "[ . 1 . ]" 2
143 1 5 GLU HB3 1 6 THR H 3.500 . 4.000 3.088 2.351 3.467 . 0 0 "[ . 1 . ]" 2
144 1 5 GLU H 1 6 THR H 4.000 . 5.000 4.581 4.410 4.681 . 0 0 "[ . 1 . ]" 2
145 1 6 THR H 1 7 CYS H 4.000 . 5.000 4.220 3.654 4.521 . 0 0 "[ . 1 . ]" 2
146 1 6 THR HA 1 7 CYS H 2.700 . 3.200 2.253 2.199 2.374 . 0 0 "[ . 1 . ]" 2
147 1 6 THR HB 1 7 CYS H 4.000 . 5.000 3.979 3.428 4.450 . 0 0 "[ . 1 . ]" 2
148 1 7 CYS HA 1 8 THR H 3.500 . 4.000 3.176 2.783 3.509 . 0 0 "[ . 1 . ]" 2
149 1 7 CYS H 1 8 THR H 3.500 . 4.000 2.450 1.910 3.169 . 0 0 "[ . 1 . ]" 2
150 1 7 CYS HB2 1 8 THR H 4.000 . 5.000 3.734 3.066 4.409 . 0 0 "[ . 1 . ]" 2
151 1 8 THR H 1 9 VAL H 4.000 . 5.000 4.303 3.609 4.651 . 0 0 "[ . 1 . ]" 2
152 1 8 THR HA 1 9 VAL H 2.700 . 3.200 2.248 2.204 2.413 . 0 0 "[ . 1 . ]" 2
153 1 9 VAL H 1 10 ALA H 4.500 . 5.500 4.470 4.393 4.561 . 0 0 "[ . 1 . ]" 2
154 1 9 VAL HA 1 10 ALA H 2.300 . 2.800 2.502 2.364 2.646 . 0 0 "[ . 1 . ]" 2
155 1 9 VAL HB 1 10 ALA H 4.000 . 5.000 3.500 3.248 3.768 . 0 0 "[ . 1 . ]" 2
156 1 10 ALA HA 1 11 PRO HA 4.000 . 5.000 4.490 4.426 4.570 . 0 0 "[ . 1 . ]" 2
157 1 11 PRO HA 1 12 ARG H 4.000 . 5.000 3.591 3.547 3.618 . 0 0 "[ . 1 . ]" 2
158 1 12 ARG H 1 13 GLU H 2.700 . 3.200 2.548 2.425 2.926 . 0 0 "[ . 1 . ]" 2
159 1 12 ARG HA 1 13 GLU H 3.500 . 4.000 3.583 3.538 3.611 . 0 0 "[ . 1 . ]" 2
160 1 13 GLU H 1 14 ARG HB2 4.500 . 5.500 4.809 4.538 5.143 . 0 0 "[ . 1 . ]" 2
161 1 13 GLU H 1 14 ARG H 2.700 . 3.200 3.084 2.624 3.229 0.029 11 0 "[ . 1 . ]" 2
162 1 13 GLU HA 1 14 ARG H 3.500 . 4.000 2.944 2.733 3.374 . 0 0 "[ . 1 . ]" 2
163 1 13 GLU HB2 1 14 ARG H 4.500 . 5.500 4.158 3.450 4.400 . 0 0 "[ . 1 . ]" 2
164 1 14 ARG H 1 15 GLN H 4.500 . 5.500 4.533 4.376 4.618 . 0 0 "[ . 1 . ]" 2
165 1 14 ARG HA 1 15 GLN H 2.300 . 2.800 2.253 2.204 2.339 . 0 0 "[ . 1 . ]" 2
166 1 14 ARG HB2 1 15 GLN H 4.000 . 5.000 4.291 3.990 4.445 . 0 0 "[ . 1 . ]" 2
167 1 14 ARG HB3 1 15 GLN H 4.000 . 5.000 3.227 2.819 3.543 . 0 0 "[ . 1 . ]" 2
168 1 14 ARG HG3 1 15 GLN H 4.500 . 5.500 5.052 4.588 5.410 . 0 0 "[ . 1 . ]" 2
169 1 15 GLN HA 1 16 ASN H 2.300 . 2.800 2.225 2.195 2.369 . 0 0 "[ . 1 . ]" 2
170 1 16 ASN H 1 17 CYS H 4.500 . 5.500 4.508 4.403 4.588 . 0 0 "[ . 1 . ]" 2
171 1 16 ASN HA 1 17 CYS H 3.500 . 4.000 2.209 2.192 2.240 . 0 0 "[ . 1 . ]" 2
172 1 16 ASN HB2 1 17 CYS H 4.500 . 5.500 4.526 4.362 4.618 . 0 0 "[ . 1 . ]" 2
173 1 17 CYS H 1 18 GLY H 2.700 . 3.200 2.254 2.075 2.452 . 0 0 "[ . 1 . ]" 2
174 1 17 CYS HB2 1 18 GLY H 4.000 . 5.000 3.987 3.703 4.233 . 0 0 "[ . 1 . ]" 2
175 1 18 GLY H 1 19 PHE H 4.000 . 5.000 4.371 4.336 4.395 . 0 0 "[ . 1 . ]" 2
176 1 18 GLY HA3 1 19 PHE H 2.700 . 3.200 2.683 2.599 2.815 . 0 0 "[ . 1 . ]" 2
177 1 19 PHE H 1 20 PRO HD3 4.000 . 5.000 4.764 4.740 4.968 . 0 0 "[ . 1 . ]" 2
178 1 19 PHE HA 1 20 PRO HA 4.500 . 5.500 4.424 4.418 4.427 . 0 0 "[ . 1 . ]" 2
179 1 19 PHE HA 1 20 PRO HD3 2.300 . 2.800 2.102 2.073 2.222 . 0 0 "[ . 1 . ]" 2
180 1 19 PHE HA 1 20 PRO HD2 2.700 . 3.200 3.175 2.465 3.227 0.027 2 0 "[ . 1 . ]" 2
181 1 20 PRO HB2 1 21 GLY H 4.500 . 5.500 3.296 3.265 3.337 . 0 0 "[ . 1 . ]" 2
182 1 20 PRO HB3 1 21 GLY H 4.000 . 5.000 4.254 4.241 4.270 . 0 0 "[ . 1 . ]" 2
183 1 21 GLY HA2 1 22 VAL H 4.000 . 5.000 3.427 3.372 3.464 . 0 0 "[ . 1 . ]" 2
184 1 21 GLY HA3 1 22 VAL H 4.000 . 5.000 3.230 3.171 3.307 . 0 0 "[ . 1 . ]" 2
185 1 22 VAL H 1 23 THR H 4.000 . 5.000 4.619 4.548 4.683 . 0 0 "[ . 1 . ]" 2
186 1 22 VAL HA 1 23 THR H 2.300 . 2.800 2.599 2.338 2.741 . 0 0 "[ . 1 . ]" 2
187 1 24 PRO HD2 1 25 SER H 4.000 . 5.000 3.600 3.519 3.814 . 0 0 "[ . 1 . ]" 2
188 1 24 PRO HA 1 25 SER H 4.000 . 5.000 3.582 3.560 3.623 . 0 0 "[ . 1 . ]" 2
189 1 25 SER H 1 26 GLN H 2.700 . 3.200 2.620 2.467 2.690 . 0 0 "[ . 1 . ]" 2
190 1 25 SER HA 1 26 GLN H 4.000 . 5.000 3.597 3.532 3.610 . 0 0 "[ . 1 . ]" 2
191 1 26 GLN H 1 27 CYS H 2.700 . 3.200 2.778 2.713 2.878 . 0 0 "[ . 1 . ]" 2
192 1 26 GLN H 1 27 CYS HB2 4.500 . 5.500 4.972 4.840 5.134 . 0 0 "[ . 1 . ]" 2
193 1 26 GLN HA 1 27 CYS H 4.000 . 5.000 3.602 3.584 3.616 . 0 0 "[ . 1 . ]" 2
194 1 26 GLN HB2 1 27 CYS H 3.500 . 4.000 2.597 2.369 2.747 . 0 0 "[ . 1 . ]" 2
195 1 26 GLN HB3 1 27 CYS H 4.000 . 5.000 3.282 2.942 3.546 . 0 0 "[ . 1 . ]" 2
196 1 27 CYS H 1 28 ALA H 2.700 . 3.200 2.631 2.476 2.690 . 0 0 "[ . 1 . ]" 2
197 1 27 CYS HA 1 28 ALA H 4.000 . 5.000 3.528 3.484 3.560 . 0 0 "[ . 1 . ]" 2
198 1 27 CYS HB3 1 28 ALA H 3.500 . 4.000 2.927 2.773 3.122 . 0 0 "[ . 1 . ]" 2
199 1 27 CYS HB2 1 28 ALA H 4.000 . 5.000 3.888 3.621 4.084 . 0 0 "[ . 1 . ]" 2
200 1 28 ALA H 1 29 ASN HA 4.500 . 5.500 4.889 4.732 5.083 . 0 0 "[ . 1 . ]" 2
201 1 28 ALA HA 1 29 ASN H 3.500 . 4.000 3.382 3.343 3.423 . 0 0 "[ . 1 . ]" 2
202 1 29 ASN H 1 30 LYS H 2.700 . 3.200 2.482 2.170 2.791 . 0 0 "[ . 1 . ]" 2
203 1 29 ASN HA 1 30 LYS H 3.500 . 4.000 3.543 3.365 3.607 . 0 0 "[ . 1 . ]" 2
204 1 30 LYS H 1 31 GLY H 2.700 . 3.200 2.327 2.015 2.607 . 0 0 "[ . 1 . ]" 2
205 1 30 LYS H 1 31 GLY HA2 4.000 . 5.000 4.606 4.376 4.841 . 0 0 "[ . 1 . ]" 2
206 1 30 LYS HA 1 31 GLY H 3.500 . 4.000 3.569 3.450 3.607 . 0 0 "[ . 1 . ]" 2
207 1 31 GLY H 1 32 CYS H 2.300 . 2.800 1.948 1.598 2.275 . 0 0 "[ . 1 . ]" 2
208 1 31 GLY HA3 1 32 CYS H 3.500 . 4.000 3.527 3.426 3.609 . 0 0 "[ . 1 . ]" 2
209 1 31 GLY HA2 1 32 CYS H 3.500 . 4.000 2.985 2.684 3.217 . 0 0 "[ . 1 . ]" 2
210 1 31 GLY H 1 32 CYS HB2 4.500 . 5.500 4.021 3.710 4.596 . 0 0 "[ . 1 . ]" 2
211 1 32 CYS HB2 1 33 CYS H 4.000 . 5.000 4.097 3.864 4.327 . 0 0 "[ . 1 . ]" 2
212 1 32 CYS H 1 33 CYS H 4.000 . 5.000 4.553 4.423 4.627 . 0 0 "[ . 1 . ]" 2
213 1 32 CYS HA 1 33 CYS H 2.700 . 3.200 2.291 2.257 2.333 . 0 0 "[ . 1 . ]" 2
214 1 32 CYS HB3 1 33 CYS H 2.700 . 3.200 3.076 2.883 3.206 0.006 12 0 "[ . 1 . ]" 2
215 1 33 CYS HA 1 34 PHE H 2.300 . 2.800 2.217 2.189 2.269 . 0 0 "[ . 1 . ]" 2
216 1 33 CYS HA 1 34 PHE HA 4.500 . 5.500 4.437 4.416 4.459 . 0 0 "[ . 1 . ]" 2
217 1 33 CYS HB2 1 34 PHE H 4.000 . 5.000 4.260 4.015 4.456 . 0 0 "[ . 1 . ]" 2
218 1 33 CYS HB3 1 34 PHE H 3.500 . 4.000 3.434 3.076 3.676 . 0 0 "[ . 1 . ]" 2
219 1 34 PHE H 1 35 ASP H 4.000 . 5.000 4.519 4.269 4.625 . 0 0 "[ . 1 . ]" 2
220 1 34 PHE HA 1 35 ASP H 2.300 . 2.800 2.265 2.207 2.341 . 0 0 "[ . 1 . ]" 2
221 1 34 PHE HA 1 35 ASP HA 4.500 . 5.500 4.487 4.440 4.549 . 0 0 "[ . 1 . ]" 2
222 1 34 PHE HB2 1 35 ASP H 4.000 . 5.000 4.283 4.063 4.544 . 0 0 "[ . 1 . ]" 2
223 1 34 PHE HB3 1 35 ASP H 4.000 . 5.000 4.037 3.793 4.334 . 0 0 "[ . 1 . ]" 2
224 1 35 ASP H 1 36 ASP H 4.000 . 5.000 3.945 3.472 4.215 . 0 0 "[ . 1 . ]" 2
225 1 35 ASP HA 1 36 ASP H 2.300 . 2.800 2.232 2.199 2.331 . 0 0 "[ . 1 . ]" 2
226 1 36 ASP HA 1 37 THR H 3.500 . 4.000 2.559 2.387 2.892 . 0 0 "[ . 1 . ]" 2
227 1 37 THR H 1 38 VAL H 2.700 . 3.200 2.229 1.958 2.766 . 0 0 "[ . 1 . ]" 2
228 1 37 THR H 1 38 VAL HB 4.500 . 5.500 4.695 4.444 5.285 . 0 0 "[ . 1 . ]" 2
229 1 37 THR HA 1 38 VAL H 3.500 . 4.000 3.578 3.459 3.613 . 0 0 "[ . 1 . ]" 2
230 1 38 VAL H 1 39 ARG H 4.500 . 5.500 4.538 4.469 4.607 . 0 0 "[ . 1 . ]" 2
231 1 38 VAL HA 1 39 ARG H 2.300 . 2.800 2.358 2.232 2.495 . 0 0 "[ . 1 . ]" 2
232 1 39 ARG HA 1 40 GLY H 2.700 . 3.200 2.566 2.468 2.692 . 0 0 "[ . 1 . ]" 2
233 1 40 GLY H 1 41 VAL H 3.500 . 4.000 3.203 2.696 3.635 . 0 0 "[ . 1 . ]" 2
234 1 41 VAL HA 1 42 PRO HA 4.000 . 5.000 4.463 4.421 4.473 . 0 0 "[ . 1 . ]" 2
235 1 41 VAL H 1 42 PRO HD2 4.500 . 5.500 5.188 4.795 5.255 . 0 0 "[ . 1 . ]" 2
236 1 41 VAL HA 1 42 PRO HD3 2.300 . 2.800 2.088 2.044 2.427 . 0 0 "[ . 1 . ]" 2
237 1 41 VAL HA 1 42 PRO HD2 3.500 . 4.000 3.236 2.433 3.302 . 0 0 "[ . 1 . ]" 2
238 1 42 PRO HA 1 43 TRP H 2.700 . 3.200 2.240 2.222 2.337 . 0 0 "[ . 1 . ]" 2
239 1 42 PRO HB2 1 43 TRP H 4.000 . 5.000 3.602 3.147 3.797 . 0 0 "[ . 1 . ]" 2
240 1 43 TRP H 1 44 CYS H 3.500 . 4.000 2.474 2.289 2.634 . 0 0 "[ . 1 . ]" 2
241 1 43 TRP HA 1 44 CYS H 3.500 . 4.000 3.584 3.521 3.612 . 0 0 "[ . 1 . ]" 2
242 1 43 TRP H 1 44 CYS HA 4.500 . 5.500 5.137 4.990 5.270 . 0 0 "[ . 1 . ]" 2
243 1 43 TRP H 1 44 CYS HB3 4.500 . 5.500 4.924 4.682 5.144 . 0 0 "[ . 1 . ]" 2
244 1 43 TRP HB3 1 44 CYS H 4.000 . 5.000 3.769 3.451 3.997 . 0 0 "[ . 1 . ]" 2
245 1 43 TRP HD1 1 44 CYS H 4.500 . 5.500 5.193 4.783 5.290 . 0 0 "[ . 1 . ]" 2
246 1 44 CYS H 1 45 PHE H 4.000 . 5.000 4.359 4.239 4.463 . 0 0 "[ . 1 . ]" 2
247 1 44 CYS HA 1 45 PHE H 2.300 . 2.800 2.245 2.224 2.296 . 0 0 "[ . 1 . ]" 2
248 1 44 CYS HA 1 45 PHE HA 4.000 . 5.000 4.429 4.412 4.443 . 0 0 "[ . 1 . ]" 2
249 1 44 CYS HB3 1 45 PHE H 4.000 . 5.000 4.333 4.236 4.406 . 0 0 "[ . 1 . ]" 2
250 1 45 PHE H 1 46 TYR H 4.500 . 5.500 4.446 4.407 4.483 . 0 0 "[ . 1 . ]" 2
251 1 46 TYR HA 1 47 PRO HD2 3.500 . 4.000 3.291 3.153 3.357 . 0 0 "[ . 1 . ]" 2
252 1 46 TYR HA 1 47 PRO HD3 2.700 . 3.200 2.026 1.953 2.080 . 0 0 "[ . 1 . ]" 2
253 1 47 PRO HA 1 48 ASN H 2.300 . 2.800 2.538 2.314 2.786 . 0 0 "[ . 1 . ]" 2
254 1 47 PRO HB2 1 48 ASN H 2.700 . 3.200 2.571 2.020 3.179 . 0 0 "[ . 1 . ]" 2
255 1 47 PRO HB3 1 48 ASN H 3.500 . 4.000 3.377 3.112 3.716 . 0 0 "[ . 1 . ]" 2
256 1 47 PRO HB2 1 48 ASN HA 4.000 . 5.000 4.120 3.875 4.305 . 0 0 "[ . 1 . ]" 2
257 1 48 ASN H 1 49 THR H 3.500 . 4.000 3.725 3.077 4.010 0.010 11 0 "[ . 1 . ]" 2
258 1 48 ASN HA 1 49 THR H 2.300 . 2.800 2.305 2.207 2.414 . 0 0 "[ . 1 . ]" 2
259 1 48 ASN HA 1 49 THR HA 4.500 . 5.500 4.513 4.449 4.581 . 0 0 "[ . 1 . ]" 2
260 1 49 THR HA 1 50 ILE H 2.300 . 2.800 2.264 2.205 2.371 . 0 0 "[ . 1 . ]" 2
261 1 50 ILE HA 1 51 ASP H 2.300 . 2.800 2.367 2.262 2.543 . 0 0 "[ . 1 . ]" 2
262 1 50 ILE HG13 1 51 ASP H 4.500 . 5.500 4.963 4.840 5.071 . 0 0 "[ . 1 . ]" 2
263 1 50 ILE HG12 1 51 ASP H 4.500 . 5.500 4.403 4.264 4.505 . 0 0 "[ . 1 . ]" 2
264 1 50 ILE HB 1 51 ASP H 3.500 . 4.000 3.776 3.363 4.012 0.012 3 0 "[ . 1 . ]" 2
265 1 51 ASP HA 1 52 VAL H 2.700 . 3.200 2.477 2.219 2.791 . 0 0 "[ . 1 . ]" 2
266 1 51 ASP HB2 1 52 VAL H 4.000 . 5.000 3.510 2.014 4.586 . 0 0 "[ . 1 . ]" 2
267 1 56 GLU HA 1 57 GLU H 2.700 . 3.200 2.307 2.206 2.630 . 0 0 "[ . 1 . ]" 2
268 1 59 GLU H 1 60 PHE H 4.500 . 5.500 4.392 4.005 4.644 . 0 0 "[ . 1 . ]" 2
269 1 59 GLU HA 1 60 PHE H 2.700 . 3.200 2.330 2.206 2.583 . 0 0 "[ . 1 . ]" 2
270 1 8 THR H 1 9 VAL HA 4.500 4.500 34.500 5.242 4.580 5.530 . 0 0 "[ . 1 . ]" 2
271 1 19 PHE HB3 1 21 GLY H 4.500 4.500 34.500 4.439 4.427 4.458 0.073 12 0 "[ . 1 . ]" 2
272 1 3 GLN H 1 3 GLN HB3 3.500 . 4.000 3.657 3.469 3.832 . 0 0 "[ . 1 . ]" 2
273 1 3 GLN H 1 3 GLN HB2 2.700 . 3.200 2.481 2.164 2.746 . 0 0 "[ . 1 . ]" 2
274 1 4 THR H 1 4 THR HB 3.500 . 4.000 3.764 3.519 3.904 . 0 0 "[ . 1 . ]" 2
275 1 5 GLU H 1 5 GLU HB2 3.500 . 4.000 2.361 2.205 2.577 . 0 0 "[ . 1 . ]" 2
276 1 5 GLU H 1 5 GLU HB3 4.000 . 5.000 3.588 3.505 3.717 . 0 0 "[ . 1 . ]" 2
277 1 5 GLU H 1 5 GLU HG3 4.000 . 5.000 2.929 2.158 3.859 . 0 0 "[ . 1 . ]" 2
278 1 6 THR H 1 6 THR HB 3.500 . 4.000 3.019 2.729 3.165 . 0 0 "[ . 1 . ]" 2
279 1 7 CYS H 1 7 CYS HB3 4.000 . 5.000 3.676 3.559 3.803 . 0 0 "[ . 1 . ]" 2
280 1 9 VAL H 1 9 VAL HB 2.700 . 3.200 2.751 2.569 2.920 . 0 0 "[ . 1 . ]" 2
281 1 10 ALA H 1 10 ALA HA 2.700 . 3.200 2.872 2.822 2.910 . 0 0 "[ . 1 . ]" 2
282 1 12 ARG H 1 12 ARG HB2 3.500 . 4.000 2.648 2.148 3.611 . 0 0 "[ . 1 . ]" 2
283 1 12 ARG H 1 12 ARG HB3 3.500 . 4.000 3.333 2.691 3.628 . 0 0 "[ . 1 . ]" 2
284 1 13 GLU H 1 13 GLU HB3 4.000 . 5.000 3.577 3.502 3.630 . 0 0 "[ . 1 . ]" 2
285 1 13 GLU H 1 13 GLU HB2 2.700 . 3.200 2.342 2.191 2.546 . 0 0 "[ . 1 . ]" 2
286 1 14 ARG H 1 14 ARG HA 2.700 . 3.200 2.942 2.866 2.970 . 0 0 "[ . 1 . ]" 2
287 1 14 ARG H 1 14 ARG HB2 2.700 . 3.200 2.313 2.161 2.524 . 0 0 "[ . 1 . ]" 2
288 1 14 ARG H 1 14 ARG HB3 4.000 . 5.000 3.569 3.446 3.701 . 0 0 "[ . 1 . ]" 2
289 1 14 ARG H 1 14 ARG HG2 4.000 . 5.000 3.811 3.386 4.405 . 0 0 "[ . 1 . ]" 2
290 1 14 ARG H 1 14 ARG HG3 3.500 . 4.000 3.097 2.630 3.483 . 0 0 "[ . 1 . ]" 2
291 1 14 ARG H 1 14 ARG HD2 4.500 . 5.500 4.705 4.116 4.889 . 0 0 "[ . 1 . ]" 2
292 1 16 ASN H 1 16 ASN HB3 2.700 . 3.200 2.818 2.612 3.010 . 0 0 "[ . 1 . ]" 2
293 1 16 ASN H 1 16 ASN HB2 2.300 . 2.800 2.282 2.127 2.423 . 0 0 "[ . 1 . ]" 2
294 1 17 CYS H 1 17 CYS HB3 2.300 . 2.800 2.703 2.520 2.851 0.051 11 0 "[ . 1 . ]" 2
295 1 17 CYS H 1 17 CYS HB2 4.000 . 5.000 2.530 2.278 2.765 . 0 0 "[ . 1 . ]" 2
296 1 19 PHE H 1 19 PHE HB2 4.000 . 5.000 3.596 3.590 3.600 . 0 0 "[ . 1 . ]" 2
297 1 21 GLY H 1 21 GLY HA3 2.300 . 2.800 2.316 2.314 2.317 . 0 0 "[ . 1 . ]" 2
298 1 23 THR H 1 23 THR HB 4.000 . 5.000 3.776 3.654 3.879 . 0 0 "[ . 1 . ]" 2
299 1 26 GLN H 1 26 GLN HB2 2.700 . 3.200 2.280 2.160 2.553 . 0 0 "[ . 1 . ]" 2
300 1 26 GLN H 1 26 GLN HB3 4.000 . 5.000 3.540 3.487 3.595 . 0 0 "[ . 1 . ]" 2
301 1 27 CYS H 1 27 CYS HA 2.700 . 3.200 2.840 2.825 2.888 . 0 0 "[ . 1 . ]" 2
302 1 27 CYS H 1 27 CYS HB2 2.700 . 3.200 2.329 2.163 2.402 . 0 0 "[ . 1 . ]" 2
303 1 27 CYS H 1 27 CYS HB3 2.700 . 3.200 2.758 2.662 3.047 . 0 0 "[ . 1 . ]" 2
304 1 32 CYS H 1 32 CYS HB3 4.000 . 5.000 3.628 3.486 3.794 . 0 0 "[ . 1 . ]" 2
305 1 32 CYS H 1 32 CYS HB2 3.500 . 4.000 2.485 2.208 2.697 . 0 0 "[ . 1 . ]" 2
306 1 33 CYS H 1 33 CYS HB2 2.700 . 3.200 2.500 2.179 2.637 . 0 0 "[ . 1 . ]" 2
307 1 33 CYS H 1 33 CYS HB3 4.000 . 5.000 3.588 3.493 3.626 . 0 0 "[ . 1 . ]" 2
308 1 34 PHE H 1 34 PHE HB2 2.700 . 3.200 2.739 2.626 2.956 . 0 0 "[ . 1 . ]" 2
309 1 34 PHE H 1 34 PHE HB3 2.700 . 3.200 2.594 2.529 2.684 . 0 0 "[ . 1 . ]" 2
310 1 35 ASP H 1 35 ASP HB2 3.500 . 4.000 3.203 2.947 3.418 . 0 0 "[ . 1 . ]" 2
311 1 36 ASP H 1 36 ASP HB2 4.000 . 5.000 3.700 3.669 3.806 . 0 0 "[ . 1 . ]" 2
312 1 36 ASP H 1 36 ASP HB3 4.000 . 5.000 3.063 2.937 3.264 . 0 0 "[ . 1 . ]" 2
313 1 37 THR H 1 37 THR HB 3.500 . 4.000 3.648 3.536 3.748 . 0 0 "[ . 1 . ]" 2
314 1 38 VAL H 1 38 VAL HB 2.700 . 3.200 2.617 2.545 2.729 . 0 0 "[ . 1 . ]" 2
315 1 41 VAL H 1 41 VAL HB 3.500 . 4.000 3.633 3.582 3.808 . 0 0 "[ . 1 . ]" 2
316 1 43 TRP H 1 43 TRP HA 2.700 . 3.200 2.903 2.850 2.942 . 0 0 "[ . 1 . ]" 2
317 1 43 TRP H 1 43 TRP HB2 3.500 . 4.000 2.552 2.337 2.640 . 0 0 "[ . 1 . ]" 2
318 1 43 TRP H 1 43 TRP HB3 4.000 . 5.000 3.625 3.590 3.675 . 0 0 "[ . 1 . ]" 2
319 1 43 TRP H 1 43 TRP HD1 3.500 . 4.000 3.471 2.864 3.767 . 0 0 "[ . 1 . ]" 2
320 1 43 TRP HB3 1 43 TRP HE1 4.500 . 5.500 5.003 4.960 5.214 . 0 0 "[ . 1 . ]" 2
321 1 43 TRP HB2 1 43 TRP HD1 3.500 . 4.000 3.834 3.510 3.867 . 0 0 "[ . 1 . ]" 2
322 1 43 TRP HB3 1 43 TRP HD1 3.500 . 4.000 3.230 3.127 3.726 . 0 0 "[ . 1 . ]" 2
323 1 43 TRP HA 1 43 TRP HE3 4.500 . 5.500 5.227 5.030 5.265 . 0 0 "[ . 1 . ]" 2
324 1 43 TRP HB2 1 43 TRP HE3 4.000 . 5.000 2.583 2.511 3.172 . 0 0 "[ . 1 . ]" 2
325 1 43 TRP HB3 1 43 TRP HE3 4.000 . 5.000 3.538 2.819 3.669 . 0 0 "[ . 1 . ]" 2
326 1 44 CYS H 1 44 CYS HB2 3.500 . 4.000 2.546 2.363 2.615 . 0 0 "[ . 1 . ]" 2
327 1 44 CYS H 1 44 CYS HB3 2.700 . 3.200 2.643 2.580 2.760 . 0 0 "[ . 1 . ]" 2
328 1 45 PHE H 1 45 PHE HB2 3.500 . 4.000 3.868 3.791 3.959 . 0 0 "[ . 1 . ]" 2
329 1 46 TYR H 1 46 TYR HB2 2.700 . 3.200 2.263 2.179 2.535 . 0 0 "[ . 1 . ]" 2
330 1 46 TYR H 1 46 TYR HB3 4.000 . 5.000 3.541 3.486 3.607 . 0 0 "[ . 1 . ]" 2
331 1 49 THR H 1 49 THR HB 4.000 . 5.000 3.595 3.526 3.678 . 0 0 "[ . 1 . ]" 2
332 1 50 ILE H 1 50 ILE HB 2.700 . 3.200 2.653 2.541 2.819 . 0 0 "[ . 1 . ]" 2
333 1 50 ILE H 1 50 ILE HG13 3.500 . 4.000 2.570 2.119 2.892 . 0 0 "[ . 1 . ]" 2
334 1 50 ILE H 1 50 ILE HG12 4.000 . 5.000 3.863 3.494 4.067 . 0 0 "[ . 1 . ]" 2
335 1 51 ASP H 1 51 ASP HB2 3.500 . 4.000 3.003 2.190 3.977 . 0 0 "[ . 1 . ]" 2
336 1 52 VAL H 1 52 VAL HA 2.700 . 3.200 2.939 2.859 2.969 . 0 0 "[ . 1 . ]" 2
337 1 52 VAL H 1 52 VAL HB 3.500 . 4.000 3.745 3.586 3.900 . 0 0 "[ . 1 . ]" 2
338 1 55 GLU H 1 55 GLU HA 2.700 . 3.200 2.930 2.863 2.970 . 0 0 "[ . 1 . ]" 2
339 1 56 GLU H 1 56 GLU HA 2.700 . 3.200 2.943 2.866 2.971 . 0 0 "[ . 1 . ]" 2
340 1 57 GLU H 1 57 GLU HA 2.700 . 3.200 2.948 2.892 2.969 . 0 0 "[ . 1 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 40
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 5.306
_Distance_constraint_stats_list.Viol_max 0.146
_Distance_constraint_stats_list.Viol_rms 0.0068
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0931
_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 6 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 19 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 20 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 22 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 26 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 29 ASN 0.265 0.146 17 0 "[ . 1 . ]"
1 30 LYS 0.279 0.146 17 0 "[ . 1 . ]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 32 CYS 0.015 0.015 5 0 "[ . 1 . ]"
1 34 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 35 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 36 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 41 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 43 TRP 0.000 0.000 . 0 "[ . 1 . ]"
1 44 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 45 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 46 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 50 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 51 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 . ]"
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 6 THR H 1 8 THR H 4.500 . 5.500 4.069 3.425 4.770 . 0 0 "[ . 1 . ]" 3
2 1 11 PRO HA 1 14 ARG HG3 3.500 . 4.000 2.428 1.982 3.183 . 0 0 "[ . 1 . ]" 3
3 1 11 PRO HA 1 14 ARG HG2 4.000 . 5.000 3.860 3.514 4.298 . 0 0 "[ . 1 . ]" 3
4 1 11 PRO HA 1 41 VAL MG1 3.500 . 4.000 2.979 2.566 3.409 . 0 0 "[ . 1 . ]" 3
5 1 11 PRO HA 1 41 VAL MG2 3.500 . 4.000 3.289 3.120 3.426 . 0 0 "[ . 1 . ]" 3
6 1 12 ARG QG 1 13 GLU H 4.500 . 5.500 3.245 1.816 3.858 . 0 0 "[ . 1 . ]" 3
7 1 12 ARG QG 1 41 VAL MG1 4.500 . 5.500 4.360 3.631 5.254 . 0 0 "[ . 1 . ]" 3
8 1 14 ARG HD3 1 15 GLN H 4.500 . 5.500 4.760 4.285 5.337 . 0 0 "[ . 1 . ]" 3
9 1 16 ASN HB3 1 17 CYS H 4.000 . 5.000 3.566 3.138 3.717 . 0 0 "[ . 1 . ]" 3
10 1 16 ASN HB3 1 18 GLY H 4.000 . 5.000 3.122 2.690 3.386 . 0 0 "[ . 1 . ]" 3
11 1 16 ASN HA 1 18 GLY H 2.700 . 3.200 3.099 2.998 3.179 . 0 0 "[ . 1 . ]" 3
12 1 17 CYS HB2 1 46 TYR H 3.500 . 4.000 3.166 2.874 3.409 . 0 0 "[ . 1 . ]" 3
13 1 17 CYS HB2 1 32 CYS H 4.500 . 5.500 4.805 4.299 4.997 . 0 0 "[ . 1 . ]" 3
14 1 18 GLY H 1 42 PRO QB 4.500 . 5.500 4.327 3.649 4.889 . 0 0 "[ . 1 . ]" 3
15 1 16 ASN HB3 1 18 GLY QA 3.500 . 4.000 3.564 3.313 3.760 . 0 0 "[ . 1 . ]" 3
16 1 17 CYS HB3 1 18 GLY H 3.500 . 4.000 3.120 2.813 3.397 . 0 0 "[ . 1 . ]" 3
17 1 18 GLY QA 1 19 PHE H 2.700 . 3.200 2.233 2.205 2.245 . 0 0 "[ . 1 . ]" 3
18 1 18 GLY QA 1 22 VAL HB 4.500 . 5.500 3.096 2.756 3.398 . 0 0 "[ . 1 . ]" 3
19 1 19 PHE H 1 22 VAL HB 4.000 . 5.000 3.033 2.841 3.236 . 0 0 "[ . 1 . ]" 3
20 1 19 PHE QD 1 22 VAL HB 3.500 . 4.000 2.666 2.624 2.756 . 0 0 "[ . 1 . ]" 3
21 1 19 PHE QE 1 23 THR H 4.000 . 5.000 4.445 4.173 4.794 . 0 0 "[ . 1 . ]" 3
22 1 20 PRO QD 1 21 GLY H 3.500 . 4.000 2.015 1.961 2.650 . 0 0 "[ . 1 . ]" 3
23 1 22 VAL HB 1 23 THR HA 4.000 . 5.000 4.238 4.174 4.445 . 0 0 "[ . 1 . ]" 3
24 1 22 VAL HB 1 23 THR H 4.000 . 5.000 2.160 1.907 2.724 . 0 0 "[ . 1 . ]" 3
25 1 22 VAL HB 1 26 GLN H 4.500 . 5.500 4.315 4.101 4.684 . 0 0 "[ . 1 . ]" 3
26 1 22 VAL HB 1 26 GLN HE21 4.000 . 5.000 3.724 2.487 4.737 . 0 0 "[ . 1 . ]" 3
27 1 22 VAL HB 1 44 CYS HB3 4.000 . 5.000 3.923 3.615 4.534 . 0 0 "[ . 1 . ]" 3
28 1 22 VAL H 1 22 VAL HB 2.300 . 2.800 2.180 2.092 2.221 . 0 0 "[ . 1 . ]" 3
29 1 23 THR H 1 24 PRO QD 4.000 . 5.000 4.360 4.327 4.400 . 0 0 "[ . 1 . ]" 3
30 1 28 ALA MB 1 30 LYS H 4.500 . 5.500 4.794 4.465 5.118 . 0 0 "[ . 1 . ]" 3
31 1 29 ASN H 1 29 ASN QB 2.700 . 3.200 2.269 2.195 2.399 . 0 0 "[ . 1 . ]" 3
32 1 29 ASN QB 1 30 LYS H 2.700 . 3.200 2.712 2.260 3.346 0.146 17 0 "[ . 1 . ]" 3
33 1 30 LYS QB 1 31 GLY H 4.000 . 5.000 2.737 2.483 3.406 . 0 0 "[ . 1 . ]" 3
34 1 30 LYS QB 1 32 CYS H 4.000 . 5.000 3.431 2.955 5.015 0.015 5 0 "[ . 1 . ]" 3
35 1 26 GLN HB3 1 29 ASN H 4.500 . 5.500 4.090 3.659 4.479 . 0 0 "[ . 1 . ]" 3
36 1 35 ASP HB3 1 36 ASP H 4.000 . 5.000 4.173 4.017 4.290 . 0 0 "[ . 1 . ]" 3
37 1 17 CYS HB3 1 45 PHE H 3.500 . 4.000 3.100 2.986 3.337 . 0 0 "[ . 1 . ]" 3
38 1 50 ILE MD 1 51 ASP H 4.000 . 5.000 2.081 1.732 2.363 . 0 0 "[ . 1 . ]" 3
39 1 50 ILE H 1 50 ILE MD 4.000 . 5.000 3.368 3.208 3.560 . 0 0 "[ . 1 . ]" 3
40 1 50 ILE H 1 51 ASP H 4.000 . 5.000 3.994 3.841 4.095 . 0 0 "[ . 1 . ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 2.914
_Distance_constraint_stats_list.Viol_max 0.017
_Distance_constraint_stats_list.Viol_rms 0.0018
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0045
_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 6 THR 0.011 0.005 18 0 "[ . 1 . ]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 24 PRO 0.049 0.009 14 0 "[ . 1 . ]"
1 25 SER 0.059 0.009 14 0 "[ . 1 . ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 28 ALA 0.049 0.009 14 0 "[ . 1 . ]"
1 29 ASN 0.059 0.009 14 0 "[ . 1 . ]"
1 33 CYS 0.025 0.017 10 0 "[ . 1 . ]"
1 35 ASP 0.009 0.004 12 0 "[ . 1 . ]"
1 43 TRP 0.009 0.004 12 0 "[ . 1 . ]"
1 44 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 45 PHE 0.025 0.017 10 0 "[ . 1 . ]"
1 48 ASN 0.011 0.005 18 0 "[ . 1 . ]"
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 6 THR O 1 48 ASN H 2.000 . 2.300 2.141 1.941 2.305 0.005 18 0 "[ . 1 . ]" 4
2 1 6 THR O 1 48 ASN N 3.000 2.700 3.300 2.967 2.699 3.193 0.001 2 0 "[ . 1 . ]" 4
3 1 17 CYS H 1 44 CYS O 2.000 . 2.300 1.990 1.887 2.141 . 0 0 "[ . 1 . ]" 4
4 1 17 CYS N 1 44 CYS O 3.000 2.700 3.300 2.893 2.792 3.080 . 0 0 "[ . 1 . ]" 4
5 1 23 THR O 1 27 CYS H 2.000 . 2.300 1.977 1.916 2.111 . 0 0 "[ . 1 . ]" 4
6 1 23 THR O 1 27 CYS N 3.000 2.700 3.300 2.922 2.853 3.045 . 0 0 "[ . 1 . ]" 4
7 1 24 PRO O 1 28 ALA H 2.000 . 2.300 2.271 2.088 2.309 0.009 14 0 "[ . 1 . ]" 4
8 1 24 PRO O 1 28 ALA N 3.000 2.700 3.300 3.003 2.818 3.105 . 0 0 "[ . 1 . ]" 4
9 1 25 SER O 1 29 ASN H 2.000 . 2.300 2.250 2.143 2.304 0.004 11 0 "[ . 1 . ]" 4
10 1 25 SER O 1 29 ASN N 3.000 2.700 3.300 2.716 2.691 2.829 0.009 14 0 "[ . 1 . ]" 4
11 1 33 CYS H 1 45 PHE O 2.000 . 2.300 2.243 2.149 2.305 0.005 12 0 "[ . 1 . ]" 4
12 1 33 CYS N 1 45 PHE O 3.000 2.700 3.300 2.800 2.683 3.033 0.017 10 0 "[ . 1 . ]" 4
13 1 35 ASP H 1 43 TRP O 2.000 . 2.300 2.092 1.936 2.303 0.003 17 0 "[ . 1 . ]" 4
14 1 35 ASP N 1 43 TRP O 3.000 2.700 3.300 2.880 2.696 3.199 0.004 12 0 "[ . 1 . ]" 4
15 1 33 CYS O 1 45 PHE H 2.000 . 2.300 2.051 1.925 2.293 . 0 0 "[ . 1 . ]" 4
16 1 33 CYS O 1 45 PHE N 3.000 2.700 3.300 3.019 2.894 3.258 . 0 0 "[ . 1 . ]" 4
stop_
save_
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