NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379004 |
1hp2   |
4924 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hp2
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 296
_Distance_constraint_stats_list.Viol_count 171
_Distance_constraint_stats_list.Viol_total 121.830
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0047
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0237
_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 VAL 0.144 0.097 21 0 "[ . 1 . 2 . 3]"
1 2 PHE 0.144 0.097 21 0 "[ . 1 . 2 . 3]"
1 3 ILE 0.498 0.128 18 0 "[ . 1 . 2 . 3]"
1 4 ASN 0.314 0.058 2 0 "[ . 1 . 2 . 3]"
1 5 ALA 0.188 0.128 18 0 "[ . 1 . 2 . 3]"
1 6 LYS 0.008 0.008 13 0 "[ . 1 . 2 . 3]"
1 7 CYS 0.049 0.016 9 0 "[ . 1 . 2 . 3]"
1 8 ARG 0.058 0.016 9 0 "[ . 1 . 2 . 3]"
1 9 GLY 0.011 0.007 12 0 "[ . 1 . 2 . 3]"
1 10 SER 0.036 0.033 24 0 "[ . 1 . 2 . 3]"
1 11 PRO 0.003 0.003 8 0 "[ . 1 . 2 . 3]"
1 12 GLU 0.004 0.004 9 0 "[ . 1 . 2 . 3]"
1 13 CYS 0.033 0.033 24 0 "[ . 1 . 2 . 3]"
1 14 LEU 1.152 0.098 23 0 "[ . 1 . 2 . 3]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 LYS 0.203 0.034 18 0 "[ . 1 . 2 . 3]"
1 17 CYS 0.384 0.063 1 0 "[ . 1 . 2 . 3]"
1 18 LYS 0.307 0.063 1 0 "[ . 1 . 2 . 3]"
1 19 GLU 0.091 0.029 24 0 "[ . 1 . 2 . 3]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 ILE 0.417 0.092 13 0 "[ . 1 . 2 . 3]"
1 22 GLY 0.183 0.058 3 0 "[ . 1 . 2 . 3]"
1 23 LYS 0.626 0.092 13 0 "[ . 1 . 2 . 3]"
1 24 ALA 0.430 0.082 23 0 "[ . 1 . 2 . 3]"
1 25 ALA 0.071 0.026 3 0 "[ . 1 . 2 . 3]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 27 LYS 0.195 0.034 21 0 "[ . 1 . 2 . 3]"
1 28 CYS 0.195 0.034 21 0 "[ . 1 . 2 . 3]"
1 29 MET 0.107 0.022 2 0 "[ . 1 . 2 . 3]"
1 30 ASN 0.140 0.028 30 0 "[ . 1 . 2 . 3]"
1 31 GLY 0.140 0.028 30 0 "[ . 1 . 2 . 3]"
1 32 LYS 0.107 0.022 2 0 "[ . 1 . 2 . 3]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 34 LYS 0.058 0.043 24 0 "[ . 1 . 2 . 3]"
1 35 CYS 0.019 0.012 1 0 "[ . 1 . 2 . 3]"
1 36 TYR 0.305 0.108 14 0 "[ . 1 . 2 . 3]"
1 37 PRO 0.286 0.108 14 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 VAL HA 1 1 VAL QG 1.800 . 9.000 2.165 1.999 2.433 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 PHE H 1 2 PHE HB2 1.800 . 3.300 2.388 2.107 2.651 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 3 ILE H 1 3 ILE QG 1.800 . 7.000 2.025 1.797 2.560 0.003 26 0 "[ . 1 . 2 . 3]" 1
4 1 3 ILE H 1 3 ILE MG 1.800 . 7.000 3.151 2.335 3.976 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 3 ILE H 1 3 ILE MD 1.800 . 9.000 3.696 2.982 4.076 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 3 ILE HA 1 3 ILE QG 1.800 . 7.000 3.176 2.585 3.305 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 3 ILE HA 1 3 ILE MG 1.800 . 6.000 2.226 1.903 2.549 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 3 ILE HA 1 3 ILE MD 1.800 . 6.000 3.962 2.183 4.151 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 3 ILE HB 1 3 ILE MD 1.800 . 6.000 2.331 2.002 3.193 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 5 ALA H 1 5 ALA MB 1.800 . 7.000 2.119 1.942 2.646 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 6 LYS H 1 6 LYS QG 1.800 . 6.000 3.010 1.839 4.360 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 6 LYS H 1 6 LYS QD 1.800 . 6.000 4.069 1.872 5.080 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 6 LYS HA 1 6 LYS QG 1.800 . 7.000 2.565 1.909 3.329 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 7 CYS H 1 7 CYS HB3 1.800 . 3.300 2.461 2.289 2.613 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 8 ARG H 1 8 ARG HB2 1.800 . 3.300 2.343 2.077 2.794 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 8 ARG H 1 8 ARG QG 1.800 . 6.000 3.098 2.447 3.958 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 8 ARG HA 1 8 ARG QG 1.800 . 6.000 2.272 1.958 2.590 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 8 ARG HB3 1 8 ARG QD 1.800 . 6.000 2.390 1.922 3.265 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 8 ARG HB2 1 8 ARG QD 1.800 . 6.000 2.821 2.013 3.547 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 8 ARG QD 1 8 ARG QG 1.800 . 5.300 2.080 2.027 2.114 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 8 ARG QD 1 8 ARG QH 1.800 . 6.000 2.222 1.838 2.732 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 11 PRO HA 1 11 PRO QD 1.800 . 7.000 3.423 3.365 3.460 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 11 PRO QD 1 11 PRO QG 1.800 . 7.000 1.955 1.953 1.957 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 12 GLU H 1 12 GLU QG 1.800 . 6.000 3.405 2.236 4.019 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 12 GLU HA 1 12 GLU QG 1.800 . 7.000 2.256 1.918 3.408 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 13 CYS H 1 13 CYS HB2 1.800 . 3.300 2.157 1.943 2.816 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 14 LEU H 1 14 LEU HB3 1.800 . 3.300 3.313 3.211 3.370 0.070 21 0 "[ . 1 . 2 . 3]" 1
28 1 14 LEU H 1 14 LEU HB2 1.800 . 3.300 1.977 1.961 2.014 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 14 LEU H 1 14 LEU HG 1.800 . 6.000 3.935 3.153 4.362 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 14 LEU H 1 14 LEU QD 1.800 . 9.000 2.543 2.111 3.419 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 14 LEU HA 1 14 LEU QD 1.800 . 9.000 2.288 1.761 2.855 0.039 2 0 "[ . 1 . 2 . 3]" 1
32 1 14 LEU QB 1 14 LEU QD 1.800 . 7.000 1.891 1.702 2.052 0.098 23 0 "[ . 1 . 2 . 3]" 1
33 1 14 LEU QD 1 14 LEU HG 1.800 . 8.000 1.894 1.881 1.914 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 15 PRO QD 1 15 PRO QG 1.800 . 8.000 1.956 1.952 1.959 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 15 PRO HA 1 15 PRO QD 1.800 . 7.000 3.397 3.361 3.445 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 16 LYS H 1 16 LYS HB2 1.800 . 3.300 2.199 2.007 2.541 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 16 LYS H 1 16 LYS QG 1.800 . 6.000 2.499 1.837 3.544 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 16 LYS HA 1 16 LYS QG 1.800 . 6.000 2.447 1.999 2.906 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 16 LYS HA 1 16 LYS QD 1.800 . 7.000 2.621 1.872 3.998 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 18 LYS H 1 18 LYS HB3 1.800 . 3.300 2.495 2.194 2.860 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 18 LYS H 1 18 LYS HB2 1.800 . 3.300 2.386 2.058 2.703 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 18 LYS HA 1 18 LYS QG 1.800 . 6.000 2.389 2.148 2.591 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 18 LYS HA 1 18 LYS QD 1.800 . 7.000 3.647 2.251 4.158 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 18 LYS HB3 1 18 LYS QD 1.800 . 7.000 2.514 1.971 3.240 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 18 LYS HB2 1 18 LYS QD 1.800 . 7.000 2.491 1.911 3.402 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 19 GLU H 1 19 GLU QG 1.800 . 7.000 3.304 1.902 4.049 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 20 ALA H 1 20 ALA MB 1.800 . 7.000 2.134 1.946 2.358 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 21 ILE H 1 21 ILE QG 1.800 . 6.000 2.746 1.798 4.115 0.002 8 0 "[ . 1 . 2 . 3]" 1
49 1 21 ILE H 1 21 ILE MG 1.800 . 6.000 2.543 1.840 3.860 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 21 ILE H 1 21 ILE MD 1.800 . 7.000 3.807 1.909 4.523 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 23 LYS H 1 23 LYS QG 1.800 . 7.000 3.667 2.565 4.210 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 23 LYS H 1 23 LYS QD 1.800 . 6.000 4.461 2.647 5.058 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 24 ALA H 1 24 ALA MB 1.800 . 7.000 2.250 1.917 2.807 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 25 ALA H 1 25 ALA MB 1.800 . 7.000 2.492 2.177 2.638 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 27 LYS H 1 27 LYS HB2 1.800 . 3.300 2.734 2.198 2.990 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 27 LYS H 1 27 LYS QG 1.800 . 6.000 2.977 2.494 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 27 LYS H 1 27 LYS QD 1.800 . 7.000 3.966 2.435 4.930 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 27 LYS HB3 1 27 LYS QZ 1.800 . 7.000 3.560 1.845 4.504 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 27 LYS HB2 1 27 LYS QZ 1.800 . 7.000 2.862 1.845 3.695 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 27 LYS QG 1 27 LYS QZ 1.800 . 8.000 2.830 1.822 3.404 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 27 LYS QE 1 27 LYS QZ 1.800 . 7.000 1.868 1.846 1.882 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 28 CYS H 1 28 CYS HB3 1.800 . 3.300 2.499 2.168 3.115 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 28 CYS H 1 28 CYS HB2 1.800 . 3.300 3.043 2.609 3.293 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 29 MET H 1 29 MET QG 1.800 . 6.000 3.870 2.095 4.295 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 32 LYS H 1 32 LYS HB2 1.800 . 3.300 2.569 2.151 2.855 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 33 CYS H 1 33 CYS HB3 1.800 . 3.300 2.724 2.089 2.960 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 33 CYS H 1 33 CYS HB2 1.800 . 3.300 2.459 2.139 2.968 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 34 LYS H 1 34 LYS HB2 1.800 . 3.300 2.423 2.066 2.911 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 34 LYS H 1 34 LYS QG 1.800 . 7.000 2.675 1.879 3.529 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 34 LYS H 1 34 LYS QD 1.800 . 7.000 3.781 2.132 4.834 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 34 LYS HB3 1 34 LYS QZ 1.800 . 7.000 3.093 1.879 4.244 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 34 LYS HB2 1 34 LYS QZ 1.800 . 7.000 3.121 1.859 4.160 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 34 LYS QG 1 34 LYS QZ 1.800 . 8.000 2.991 1.757 3.447 0.043 24 0 "[ . 1 . 2 . 3]" 1
74 1 34 LYS QD 1 34 LYS QZ 1.800 . 7.000 1.926 1.784 2.234 0.016 9 0 "[ . 1 . 2 . 3]" 1
75 1 34 LYS QE 1 34 LYS QZ 1.800 . 7.000 1.869 1.849 1.882 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 35 CYS H 1 35 CYS HB2 1.800 . 3.300 2.477 2.096 2.708 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 36 TYR H 1 36 TYR HB2 1.800 . 3.300 2.307 2.010 2.674 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 36 TYR HA 1 36 TYR QD 1.800 . 7.300 2.560 1.850 3.070 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 37 PRO QD 1 37 PRO QG 1.800 . 7.000 1.959 1.955 1.960 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 1 VAL HA 1 2 PHE H 1.800 . 2.800 2.557 2.207 2.897 0.097 21 0 "[ . 1 . 2 . 3]" 1
81 1 1 VAL HB 1 2 PHE H 1.800 . 5.000 3.977 1.879 4.659 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 1 VAL QG 1 2 PHE H 1.800 . 9.000 3.169 1.842 3.749 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 2 PHE HA 1 3 ILE QG 1.800 . 7.000 3.351 2.855 4.262 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 1 VAL HA 1 2 PHE QD 1.800 . 7.300 3.907 2.352 5.205 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 1 VAL HB 1 2 PHE QD 1.800 . 8.300 4.474 3.596 5.948 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 1 VAL HB 1 2 PHE QE 1.800 . 7.000 5.358 4.057 6.362 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 2 PHE HA 1 3 ILE H 1.800 . 2.800 2.389 2.242 2.608 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 2 PHE HB2 1 3 ILE H 1.800 . 5.000 3.879 3.186 4.348 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 2 PHE HB3 1 3 ILE H 1.800 . 3.300 2.786 2.258 3.246 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 2 PHE H 1 3 ILE H 1.800 . 6.000 4.542 4.400 4.638 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 3 ILE HA 1 4 ASN H 1.800 . 3.300 2.311 2.225 2.469 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 3 ILE H 1 4 ASN H 1.800 . 5.000 4.451 4.247 4.584 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 3 ILE HB 1 4 ASN H 1.800 . 3.300 3.167 2.636 3.358 0.058 2 0 "[ . 1 . 2 . 3]" 1
94 1 3 ILE QG 1 4 ASN H 1.800 . 6.000 4.121 3.542 4.625 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 3 ILE MG 1 4 ASN H 1.800 . 7.000 3.467 1.934 4.219 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 3 ILE MD 1 4 ASN H 1.800 . 7.000 4.704 3.993 5.101 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 4 ASN H 1 5 ALA H 1.800 . 5.000 3.183 2.120 4.071 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 4 ASN HA 1 5 ALA H 1.800 . 5.000 2.907 2.396 3.572 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 4 ASN QB 1 5 ALA H 1.800 . 6.000 3.929 3.298 4.082 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 5 ALA H 1 6 LYS H 1.800 . 5.000 3.431 2.368 4.693 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 5 ALA HA 1 6 LYS H 1.800 . 3.300 2.787 2.215 3.308 0.008 13 0 "[ . 1 . 2 . 3]" 1
102 1 5 ALA MB 1 6 LYS H 1.800 . 4.800 3.374 1.819 3.663 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 6 LYS HA 1 7 CYS H 1.800 . 3.300 2.537 2.270 2.852 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 6 LYS H 1 7 CYS H 1.800 . 6.000 3.495 2.309 4.319 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 6 LYS QB 1 7 CYS H 1.800 . 4.300 3.920 3.776 4.036 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 6 LYS QG 1 7 CYS H 1.800 . 7.000 4.267 3.507 4.743 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 6 LYS QD 1 7 CYS H 1.800 . 7.000 4.911 3.822 5.861 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 6 LYS QB 1 7 CYS HA 1.800 . 6.000 4.684 4.393 5.118 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 6 LYS QG 1 7 CYS HA 1.800 . 7.000 5.353 3.818 6.276 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 6 LYS QD 1 7 CYS HA 1.800 . 7.000 5.749 4.078 6.324 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 7 CYS H 1 8 ARG HA 1.800 . 6.000 5.508 5.359 5.759 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 7 CYS HA 1 8 ARG HB3 1.800 . 6.000 5.638 5.559 5.767 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 7 CYS HA 1 8 ARG HB2 1.800 . 6.000 4.334 4.053 4.745 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 7 CYS HA 1 8 ARG QG 1.800 . 7.000 3.904 2.825 5.003 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 7 CYS HA 1 8 ARG H 1.800 . 2.800 2.451 2.215 2.813 0.013 13 0 "[ . 1 . 2 . 3]" 1
116 1 7 CYS HB3 1 8 ARG H 1.800 . 5.000 3.937 3.503 4.288 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 7 CYS HB2 1 8 ARG H 1.800 . 3.300 2.698 1.950 3.313 0.013 28 0 "[ . 1 . 2 . 3]" 1
118 1 7 CYS HB3 1 8 ARG HA 1.800 . 6.000 5.862 5.738 6.016 0.016 9 0 "[ . 1 . 2 . 3]" 1
119 1 7 CYS HB2 1 8 ARG HA 1.800 . 5.000 4.775 4.466 4.964 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 8 ARG H 1 9 GLY QA 1.800 . 7.000 4.147 3.982 4.572 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 8 ARG HA 1 9 GLY H 1.800 . 5.000 3.481 3.402 3.578 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 8 ARG H 1 9 GLY H 1.800 . 2.800 2.022 1.850 2.523 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 8 ARG HB3 1 9 GLY H 1.800 . 5.000 3.759 3.145 4.308 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 8 ARG HB2 1 9 GLY H 1.800 . 3.300 3.069 2.681 3.307 0.007 12 0 "[ . 1 . 2 . 3]" 1
125 1 8 ARG QG 1 9 GLY H 1.800 . 7.000 4.337 3.770 4.689 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 9 GLY QA 1 10 SER H 1.800 . 4.300 2.348 2.154 2.869 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 10 SER H 1 11 PRO QD 1.800 . 3.800 1.980 1.797 2.204 0.003 8 0 "[ . 1 . 2 . 3]" 1
128 1 10 SER HA 1 11 PRO QD 1.800 . 7.000 3.404 3.395 3.429 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 10 SER QB 1 11 PRO QB 1.800 . 7.000 4.457 4.203 4.914 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 10 SER H 1 11 PRO QG 1.800 . 7.000 3.880 3.640 4.137 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 11 PRO QD 1 12 GLU H 1.800 . 3.800 2.788 2.601 3.019 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 11 PRO QB 1 12 GLU H 1.800 . 6.000 3.208 2.774 3.406 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 11 PRO QG 1 12 GLU H 1.800 . 6.000 3.535 3.091 3.778 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 12 GLU H 1 13 CYS HB3 1.800 . 6.000 5.201 4.040 5.933 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 12 GLU H 1 13 CYS HB2 1.800 . 6.000 4.384 3.854 5.294 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 12 GLU H 1 13 CYS H 1.800 . 2.800 2.482 2.169 2.790 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 12 GLU HA 1 13 CYS H 1.800 . 5.000 3.521 3.450 3.580 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 12 GLU QB 1 13 CYS H 1.800 . 6.000 2.798 2.441 3.516 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 12 GLU QG 1 13 CYS H 1.800 . 6.000 4.202 2.504 4.652 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 13 CYS H 1 14 LEU QB 1.800 . 7.000 4.165 4.087 4.211 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 13 CYS H 1 14 LEU QD 1.800 . 8.000 4.187 3.665 4.931 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 13 CYS H 1 14 LEU H 1.800 . 2.800 2.601 2.516 2.656 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 13 CYS HB3 1 14 LEU H 1.800 . 5.000 3.021 2.551 3.501 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 13 CYS HB2 1 14 LEU H 1.800 . 5.000 3.524 2.924 4.336 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 14 LEU H 1 15 PRO QD 1.800 . 3.800 2.075 1.855 2.241 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 14 LEU HB3 1 15 PRO QD 1.800 . 6.000 1.912 1.809 2.096 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 14 LEU HB2 1 15 PRO QD 1.800 . 4.300 1.974 1.802 2.171 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 14 LEU HG 1 15 PRO QD 1.800 . 6.000 3.996 3.795 4.155 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 14 LEU QD 1 15 PRO QD 1.800 . 10.000 3.121 2.992 3.286 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 15 PRO HA 1 16 LYS H 1.800 . 5.000 3.581 3.538 3.603 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 15 PRO QB 1 16 LYS H 1.800 . 6.000 2.636 2.377 2.948 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 15 PRO QD 1 16 LYS H 1.800 . 6.000 2.796 2.698 2.957 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 16 LYS H 1 17 CYS H 1.800 . 2.800 2.770 2.596 2.834 0.034 18 0 "[ . 1 . 2 . 3]" 1
154 1 16 LYS HB3 1 17 CYS H 1.800 . 5.000 3.301 2.881 3.780 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 16 LYS HB2 1 17 CYS H 1.800 . 3.300 2.580 2.226 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 17 CYS H 1 18 LYS H 1.800 . 2.800 2.707 2.489 2.863 0.063 1 0 "[ . 1 . 2 . 3]" 1
157 1 17 CYS QB 1 18 LYS H 1.800 . 4.300 2.489 2.289 2.832 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 18 LYS H 1 19 GLU H 1.800 . 2.800 2.715 2.522 2.829 0.029 24 0 "[ . 1 . 2 . 3]" 1
159 1 18 LYS HB2 1 19 GLU H 1.800 . 5.000 3.847 3.518 4.142 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 18 LYS QG 1 19 GLU H 1.800 . 7.000 3.792 3.061 4.372 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 18 LYS QD 1 19 GLU H 1.800 . 7.000 4.460 2.982 5.404 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 19 GLU H 1 20 ALA H 1.800 . 2.800 2.389 2.148 2.616 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 19 GLU HA 1 20 ALA H 1.800 . 5.000 3.440 3.242 3.545 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 19 GLU QB 1 20 ALA H 1.800 . 4.300 3.064 2.791 3.663 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 19 GLU QG 1 20 ALA H 1.800 . 8.000 4.207 2.191 4.662 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 20 ALA H 1 21 ILE H 1.800 . 2.800 2.465 1.925 2.761 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 20 ALA MB 1 21 ILE H 1.800 . 5.300 2.384 1.844 3.070 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 20 ALA MB 1 21 ILE HA 1.800 . 8.000 4.022 3.847 4.260 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 21 ILE H 1 22 GLY H 1.800 . 2.800 2.059 1.857 2.384 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 21 ILE HA 1 22 GLY H 1.800 . 5.000 3.521 3.407 3.580 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 21 ILE HB 1 22 GLY H 1.800 . 7.000 3.755 2.401 4.157 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 22 GLY H 1 23 LYS H 1.800 . 3.300 2.213 1.843 2.788 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 22 GLY QA 1 23 LYS H 1.800 . 6.000 2.851 2.730 2.938 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 23 LYS H 1 24 ALA H 1.800 . 6.000 3.697 1.847 4.511 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 23 LYS HA 1 24 ALA H 1.800 . 3.300 2.559 2.204 3.382 0.082 23 0 "[ . 1 . 2 . 3]" 1
176 1 23 LYS QB 1 24 ALA H 1.800 . 6.000 3.343 1.794 3.905 0.006 30 0 "[ . 1 . 2 . 3]" 1
177 1 23 LYS QG 1 24 ALA H 1.800 . 7.000 3.764 2.266 4.752 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 23 LYS QD 1 24 ALA H 1.800 . 7.000 4.224 1.807 5.546 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 24 ALA H 1 25 ALA MB 1.800 . 8.000 4.152 2.956 4.489 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 24 ALA H 1 25 ALA H 1.800 . 5.000 3.523 2.316 4.210 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 24 ALA HA 1 25 ALA H 1.800 . 2.800 2.608 2.307 2.826 0.026 3 0 "[ . 1 . 2 . 3]" 1
182 1 24 ALA MB 1 25 ALA H 1.800 . 7.000 3.708 3.615 3.737 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 25 ALA HA 1 26 GLY H 1.800 . 2.800 2.367 2.213 2.765 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 25 ALA MB 1 26 GLY H 1.800 . 5.300 3.599 3.227 3.738 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 26 GLY QA 1 27 LYS H 1.800 . 3.800 2.309 2.241 2.331 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 26 GLY H 1 27 LYS H 1.800 . 6.000 4.389 4.278 4.505 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 27 LYS HA 1 28 CYS H 1.800 . 2.800 2.659 2.505 2.808 0.008 2 0 "[ . 1 . 2 . 3]" 1
188 1 27 LYS HB3 1 28 CYS H 1.800 . 5.000 2.241 1.852 2.588 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 27 LYS HB2 1 28 CYS H 1.800 . 3.300 3.225 3.015 3.334 0.034 21 0 "[ . 1 . 2 . 3]" 1
190 1 28 CYS H 1 29 MET H 1.800 . 6.000 4.350 4.087 4.612 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 28 CYS HA 1 29 MET H 1.800 . 2.800 2.235 2.192 2.403 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 28 CYS HB3 1 29 MET H 1.800 . 6.000 4.282 3.792 4.537 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 28 CYS HB2 1 29 MET H 1.800 . 6.000 4.295 3.858 4.572 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 29 MET HA 1 30 ASN H 1.800 . 2.800 2.294 2.208 2.502 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 29 MET QB 1 30 ASN H 1.800 . 7.000 3.451 2.723 4.038 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 29 MET QG 1 30 ASN H 1.800 . 6.000 3.087 1.868 4.229 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 30 ASN H 1 31 GLY H 1.800 . 2.800 2.761 2.644 2.828 0.028 30 0 "[ . 1 . 2 . 3]" 1
198 1 30 ASN HA 1 31 GLY H 1.800 . 5.000 3.088 2.859 3.260 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 30 ASN QB 1 31 GLY H 1.800 . 7.000 3.654 3.454 3.848 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 31 GLY QA 1 32 LYS H 1.800 . 6.000 2.840 2.720 2.938 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 31 GLY H 1 32 LYS H 1.800 . 2.800 2.434 1.915 2.683 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 32 LYS HA 1 33 CYS H 1.800 . 2.800 2.394 2.268 2.646 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 32 LYS HB3 1 33 CYS H 1.800 . 5.000 2.803 2.166 3.150 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 32 LYS HB2 1 33 CYS H 1.800 . 6.000 3.878 3.398 4.247 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 33 CYS HA 1 34 LYS H 1.800 . 2.800 2.232 2.196 2.357 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 33 CYS HB3 1 34 LYS H 1.800 . 5.000 4.043 3.632 4.375 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 33 CYS HB2 1 34 LYS H 1.800 . 5.000 4.461 3.965 4.681 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 34 LYS HA 1 35 CYS H 1.800 . 2.800 2.312 2.214 2.455 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 34 LYS HB3 1 35 CYS H 1.800 . 5.000 3.799 2.804 4.288 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 34 LYS HB2 1 35 CYS H 1.800 . 5.000 4.362 3.789 4.630 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 34 LYS H 1 35 CYS H 1.800 . 6.000 4.186 3.713 4.643 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 34 LYS QG 1 35 CYS H 1.800 . 6.000 4.273 3.402 4.642 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 34 LYS QD 1 35 CYS H 1.800 . 7.000 5.565 4.939 6.073 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 35 CYS HA 1 36 TYR H 1.800 . 2.800 2.326 2.233 2.548 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 35 CYS HB3 1 36 TYR H 1.800 . 3.300 2.981 2.452 3.312 0.012 1 0 "[ . 1 . 2 . 3]" 1
216 1 35 CYS HB2 1 36 TYR H 1.800 . 5.000 3.954 3.252 4.338 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 35 CYS H 1 36 TYR H 1.800 . 6.000 4.546 4.318 4.657 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 35 CYS HA 1 36 TYR QD 1.800 . 7.300 3.686 2.807 4.932 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 36 TYR HA 1 37 PRO QD 1.800 . 3.800 2.005 1.863 3.412 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 36 TYR H 1 37 PRO QD 1.800 . 7.000 3.938 1.785 4.311 0.015 14 0 "[ . 1 . 2 . 3]" 1
221 1 36 TYR QD 1 37 PRO QD 1.800 . 9.300 2.903 1.726 3.984 0.074 26 0 "[ . 1 . 2 . 3]" 1
222 1 36 TYR QB 1 37 PRO QD 1.800 . 9.300 2.658 1.692 3.731 0.108 14 0 "[ . 1 . 2 . 3]" 1
223 1 36 TYR HB3 1 37 PRO QD 1.800 . 8.300 2.773 1.955 4.145 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 36 TYR HB2 1 37 PRO QD 1.800 . 8.300 3.754 1.770 4.303 0.030 14 0 "[ . 1 . 2 . 3]" 1
225 1 3 ILE HB 1 5 ALA H 1.800 . 5.000 3.222 2.362 4.600 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 3 ILE QG 1 5 ALA H 1.800 . 6.000 3.368 1.895 5.065 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 3 ILE MG 1 5 ALA H 1.800 . 7.000 4.261 2.269 5.619 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 3 ILE MD 1 5 ALA H 1.800 . 7.000 3.899 2.971 5.211 . 0 0 "[ . 1 . 2 . 3]" 1
229 1 3 ILE HB 1 5 ALA MB 1.800 . 8.000 3.113 2.184 3.848 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 3 ILE MD 1 5 ALA MB 1.800 . 9.000 2.687 1.672 4.773 0.128 18 0 "[ . 1 . 2 . 3]" 1
231 1 8 ARG H 1 12 GLU QG 1.800 . 7.000 3.875 2.185 5.390 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 8 ARG H 1 12 GLU QB 1.800 . 7.000 3.117 1.796 3.836 0.004 9 0 "[ . 1 . 2 . 3]" 1
233 1 7 CYS HA 1 9 GLY H 1.800 . 6.000 4.123 3.662 4.720 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 7 CYS HB3 1 9 GLY H 1.800 . 5.000 4.766 4.182 5.002 0.002 22 0 "[ . 1 . 2 . 3]" 1
235 1 7 CYS HB2 1 9 GLY H 1.800 . 3.300 3.111 2.462 3.299 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 9 GLY H 1 12 GLU QB 1.800 . 7.000 2.748 2.011 3.891 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 9 GLY H 1 12 GLU QG 1.800 . 7.000 3.991 2.510 5.521 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 10 SER HA 1 13 CYS HB3 1.800 . 5.000 4.171 2.591 5.033 0.033 24 0 "[ . 1 . 2 . 3]" 1
239 1 10 SER HA 1 13 CYS HB2 1.800 . 5.000 3.422 2.618 4.658 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 9 GLY QA 1 11 PRO QD 1.800 . 8.000 2.655 2.383 3.157 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 9 GLY H 1 11 PRO QD 1.800 . 7.000 4.329 3.382 4.885 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 11 PRO QB 1 14 LEU QD 1.800 . 10.000 3.948 3.114 5.010 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 11 PRO HA 1 14 LEU QB 1.800 . 6.000 3.009 2.397 3.678 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 10 SER H 1 12 GLU H 1.800 . 6.000 3.566 2.381 4.192 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 7 CYS HB2 1 12 GLU H 1.800 . 6.000 5.131 3.926 5.999 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 10 SER HA 1 13 CYS H 1.800 . 5.000 3.627 3.274 4.107 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 11 PRO QD 1 13 CYS H 1.800 . 7.000 4.497 4.155 4.773 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 11 PRO QG 1 13 CYS H 1.800 . 7.000 5.538 5.139 5.879 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 13 CYS HA 1 16 LYS QB 1.800 . 6.000 2.135 1.862 2.619 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 14 LEU HA 1 17 CYS QB 1.800 . 6.000 2.820 2.427 3.319 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 12 GLU H 1 14 LEU H 1.800 . 5.000 4.074 3.504 4.430 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 11 PRO HA 1 14 LEU H 1.800 . 5.000 3.566 3.163 4.113 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 10 SER HA 1 14 LEU H 1.800 . 6.000 5.166 4.178 5.943 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 12 GLU HA 1 15 PRO QD 1.800 . 6.000 2.846 2.695 3.059 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 11 PRO HA 1 15 PRO QD 1.800 . 7.000 3.871 3.232 4.434 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 13 CYS HA 1 16 LYS H 1.800 . 5.000 3.392 3.205 3.782 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 14 LEU H 1 16 LYS H 1.800 . 6.000 4.161 3.762 4.620 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 16 LYS HA 1 19 GLU QB 1.800 . 4.300 2.974 2.281 3.750 . 0 0 "[ . 1 . 2 . 3]" 1
259 1 17 CYS H 1 20 ALA MB 1.800 . 6.000 4.301 3.981 4.741 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 15 PRO QD 1 17 CYS H 1.800 . 7.000 4.245 3.915 4.611 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 14 LEU HA 1 17 CYS H 1.800 . 6.000 3.745 3.490 4.168 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 13 CYS HA 1 17 CYS H 1.800 . 6.000 3.580 2.767 3.965 . 0 0 "[ . 1 . 2 . 3]" 1
263 1 14 LEU HA 1 18 LYS H 1.800 . 6.000 4.191 3.635 4.622 . 0 0 "[ . 1 . 2 . 3]" 1
264 1 15 PRO HA 1 18 LYS H 1.800 . 5.000 3.578 3.188 4.175 . 0 0 "[ . 1 . 2 . 3]" 1
265 1 16 LYS H 1 18 LYS H 1.800 . 5.000 4.194 3.973 4.601 . 0 0 "[ . 1 . 2 . 3]" 1
266 1 17 CYS H 1 19 GLU H 1.800 . 6.000 4.167 3.844 4.588 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 16 LYS HA 1 19 GLU H 1.800 . 5.000 3.568 3.276 3.930 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 15 PRO HA 1 19 GLU H 1.800 . 6.000 4.451 4.015 4.652 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 18 LYS H 1 20 ALA H 1.800 . 5.000 3.900 3.661 4.177 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 18 LYS HA 1 20 ALA H 1.800 . 7.000 4.114 3.758 4.498 . 0 0 "[ . 1 . 2 . 3]" 1
271 1 17 CYS HA 1 20 ALA H 1.800 . 5.000 3.234 2.904 3.580 . 0 0 "[ . 1 . 2 . 3]" 1
272 1 16 LYS HA 1 20 ALA H 1.800 . 6.000 4.474 4.138 4.674 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 19 GLU H 1 21 ILE H 1.800 . 5.000 4.347 3.647 4.938 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 18 LYS HA 1 21 ILE H 1.800 . 6.000 4.036 3.322 4.790 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 17 CYS HA 1 21 ILE H 1.800 . 5.000 3.530 2.673 4.347 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 20 ALA H 1 22 GLY H 1.800 . 6.000 3.445 2.872 3.805 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 20 ALA MB 1 22 GLY H 1.800 . 6.000 4.069 3.668 4.634 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 19 GLU HA 1 22 GLY H 1.800 . 6.000 4.511 3.790 4.978 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 18 LYS HA 1 22 GLY H 1.800 . 3.300 2.835 2.121 3.284 . 0 0 "[ . 1 . 2 . 3]" 1
280 1 18 LYS HA 1 23 LYS H 1.800 . 2.800 2.504 1.945 2.811 0.011 22 0 "[ . 1 . 2 . 3]" 1
281 1 18 LYS H 1 23 LYS H 1.800 . 6.000 4.806 4.198 5.518 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 21 ILE H 1 23 LYS H 1.800 . 5.000 3.688 3.329 4.177 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 21 ILE MD 1 23 LYS H 1.800 . 6.000 3.578 2.710 4.782 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 21 ILE QG 1 23 LYS H 1.800 . 6.000 2.765 1.775 5.026 0.025 11 0 "[ . 1 . 2 . 3]" 1
285 1 21 ILE MG 1 23 LYS H 1.800 . 7.000 3.425 1.708 4.898 0.092 13 0 "[ . 1 . 2 . 3]" 1
286 1 21 ILE HB 1 23 LYS H 1.800 . 6.000 4.177 2.905 4.910 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 22 GLY H 1 24 ALA H 1.800 . 6.000 5.414 3.437 6.058 0.058 3 0 "[ . 1 . 2 . 3]" 1
288 1 27 LYS H 1 33 CYS HA 1.800 . 6.000 4.547 4.071 4.851 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 28 CYS H 1 33 CYS HA 1.800 . 6.000 4.924 4.354 5.470 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 29 MET H 1 31 GLY H 1.800 . 6.000 3.785 2.774 4.295 . 0 0 "[ . 1 . 2 . 3]" 1
291 1 28 CYS HA 1 31 GLY H 1.800 . 6.000 5.301 4.586 5.839 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 32 LYS H 1 33 CYS HA 1.800 . 6.000 4.850 4.660 5.124 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 30 ASN H 1 32 LYS H 1.800 . 6.000 4.267 3.996 4.583 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 30 ASN QB 1 32 LYS H 1.800 . 7.000 3.669 3.282 4.119 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 29 MET HA 1 32 LYS H 1.800 . 7.000 4.220 3.970 4.411 . 0 0 "[ . 1 . 2 . 3]" 1
296 1 29 MET H 1 32 LYS H 1.800 . 2.800 2.667 2.026 2.822 0.022 2 0 "[ . 1 . 2 . 3]" 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 123
_Distance_constraint_stats_list.Viol_count 70
_Distance_constraint_stats_list.Viol_total 52.101
_Distance_constraint_stats_list.Viol_max 0.080
_Distance_constraint_stats_list.Viol_rms 0.0041
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0248
_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 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 PHE 0.060 0.024 25 0 "[ . 1 . 2 . 3]"
1 3 ILE 0.113 0.039 13 0 "[ . 1 . 2 . 3]"
1 4 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 LYS 0.355 0.079 29 0 "[ . 1 . 2 . 3]"
1 7 CYS 0.487 0.080 17 0 "[ . 1 . 2 . 3]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 SER 0.100 0.029 29 0 "[ . 1 . 2 . 3]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 LEU 0.005 0.005 15 0 "[ . 1 . 2 . 3]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 ILE 0.012 0.012 18 0 "[ . 1 . 2 . 3]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 26 GLY 0.037 0.028 24 0 "[ . 1 . 2 . 3]"
1 27 LYS 0.234 0.052 21 0 "[ . 1 . 2 . 3]"
1 28 CYS 0.438 0.050 5 0 "[ . 1 . 2 . 3]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 32 LYS 0.842 0.080 17 0 "[ . 1 . 2 . 3]"
1 33 CYS 0.113 0.039 13 0 "[ . 1 . 2 . 3]"
1 34 LYS 0.584 0.052 21 0 "[ . 1 . 2 . 3]"
1 35 CYS 0.094 0.028 24 0 "[ . 1 . 2 . 3]"
1 36 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 VAL QG 1 37 PRO QD 1.800 . 9.000 3.472 1.819 5.455 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 1 VAL QG 1 35 CYS HB3 1.800 . 8.000 3.964 2.655 5.065 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 1 VAL QG 1 35 CYS HB2 1.800 . 5.300 3.043 1.984 3.831 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 2 PHE HA 1 34 LYS HA 1.800 . 3.300 2.856 2.279 3.311 0.011 11 0 "[ . 1 . 2 . 3]" 2
5 1 2 PHE HA 1 34 LYS QG 1.800 . 7.000 4.321 3.543 5.332 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 2 PHE QD 1 34 LYS HA 1.800 . 7.300 2.613 1.859 3.560 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 2 PHE QE 1 34 LYS HA 1.800 . 8.300 3.298 2.530 4.228 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 2 PHE QD 1 34 LYS HB3 1.800 . 7.300 3.893 3.020 5.318 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 2 PHE QD 1 34 LYS HB2 1.800 . 7.300 4.847 4.064 5.392 . 0 0 "[ . 1 . 2 . 3]" 2
10 1 2 PHE QE 1 34 LYS HB3 1.800 . 7.300 2.925 1.863 4.528 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 2 PHE QE 1 34 LYS HB2 1.800 . 8.300 4.247 3.421 5.038 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 2 PHE QD 1 34 LYS QG 1.800 . 9.300 2.942 1.829 4.237 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 2 PHE QE 1 34 LYS QG 1.800 . 9.300 2.855 1.862 4.238 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 2 PHE QD 1 34 LYS QD 1.800 . 8.300 4.045 2.732 5.458 . 0 0 "[ . 1 . 2 . 3]" 2
15 1 2 PHE QE 1 34 LYS QD 1.800 . 8.300 3.277 1.845 4.769 . 0 0 "[ . 1 . 2 . 3]" 2
16 1 2 PHE QD 1 34 LYS QE 1.800 . 9.300 4.563 3.197 5.759 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 2 PHE QE 1 34 LYS QE 1.800 . 9.300 3.330 1.858 4.891 . 0 0 "[ . 1 . 2 . 3]" 2
18 1 3 ILE H 1 34 LYS HA 1.800 . 5.000 3.961 3.425 4.369 . 0 0 "[ . 1 . 2 . 3]" 2
19 1 5 ALA H 1 33 CYS HB3 1.800 . 6.000 4.445 3.132 5.472 . 0 0 "[ . 1 . 2 . 3]" 2
20 1 5 ALA H 1 33 CYS HB2 1.800 . 6.000 4.014 3.036 5.465 . 0 0 "[ . 1 . 2 . 3]" 2
21 1 5 ALA MB 1 33 CYS HB3 1.800 . 5.300 3.686 2.932 4.284 . 0 0 "[ . 1 . 2 . 3]" 2
22 1 5 ALA MB 1 33 CYS HB2 1.800 . 7.000 3.004 1.938 4.467 . 0 0 "[ . 1 . 2 . 3]" 2
23 1 5 ALA H 1 32 LYS HA 1.800 . 6.000 3.930 2.989 4.971 . 0 0 "[ . 1 . 2 . 3]" 2
24 1 6 LYS HA 1 32 LYS HA 1.800 . 4.200 3.723 3.208 4.133 . 0 0 "[ . 1 . 2 . 3]" 2
25 1 7 CYS H 1 31 GLY QA 1.800 . 6.000 3.556 2.612 4.225 . 0 0 "[ . 1 . 2 . 3]" 2
26 1 7 CYS H 1 32 LYS HA 1.800 . 3.300 3.257 2.823 3.380 0.080 17 0 "[ . 1 . 2 . 3]" 2
27 1 9 GLY H 1 28 CYS QB 1.800 . 7.000 3.634 2.934 4.415 . 0 0 "[ . 1 . 2 . 3]" 2
28 1 9 GLY QA 1 28 CYS QB 1.800 . 7.000 3.680 2.990 4.505 . 0 0 "[ . 1 . 2 . 3]" 2
29 1 10 SER H 1 28 CYS H 1.800 . 6.000 4.899 3.967 5.543 . 0 0 "[ . 1 . 2 . 3]" 2
30 1 10 SER H 1 28 CYS HB3 1.800 . 4.200 3.613 3.045 4.229 0.029 29 0 "[ . 1 . 2 . 3]" 2
31 1 10 SER H 1 28 CYS HB2 1.800 . 5.000 4.366 3.587 4.918 . 0 0 "[ . 1 . 2 . 3]" 2
32 1 10 SER HA 1 28 CYS HB3 1.800 . 3.300 2.261 1.849 3.073 . 0 0 "[ . 1 . 2 . 3]" 2
33 1 10 SER HA 1 28 CYS HB2 1.800 . 5.000 2.691 1.981 3.335 . 0 0 "[ . 1 . 2 . 3]" 2
34 1 13 CYS HB3 1 33 CYS HA 1.800 . 6.000 4.250 3.410 4.895 . 0 0 "[ . 1 . 2 . 3]" 2
35 1 13 CYS HB2 1 33 CYS HA 1.800 . 7.000 3.898 1.960 4.819 . 0 0 "[ . 1 . 2 . 3]" 2
36 1 3 ILE MD 1 16 LYS H 1.800 . 8.000 5.886 4.640 6.637 . 0 0 "[ . 1 . 2 . 3]" 2
37 1 3 ILE MD 1 16 LYS HA 1.800 . 8.000 4.954 3.730 5.840 . 0 0 "[ . 1 . 2 . 3]" 2
38 1 3 ILE MD 1 16 LYS HB3 1.800 . 5.300 3.237 1.808 4.263 . 0 0 "[ . 1 . 2 . 3]" 2
39 1 3 ILE MD 1 16 LYS HB2 1.800 . 7.000 4.268 2.782 5.351 . 0 0 "[ . 1 . 2 . 3]" 2
40 1 3 ILE MD 1 16 LYS QG 1.800 . 8.000 4.511 2.949 5.746 . 0 0 "[ . 1 . 2 . 3]" 2
41 1 3 ILE MD 1 16 LYS QD 1.800 . 8.000 4.228 2.474 5.854 . 0 0 "[ . 1 . 2 . 3]" 2
42 1 5 ALA MB 1 16 LYS HB3 1.800 . 7.000 4.072 2.928 5.101 . 0 0 "[ . 1 . 2 . 3]" 2
43 1 5 ALA MB 1 16 LYS HB2 1.800 . 7.000 4.931 3.378 5.840 . 0 0 "[ . 1 . 2 . 3]" 2
44 1 5 ALA MB 1 16 LYS QG 1.800 . 8.000 3.944 3.016 5.213 . 0 0 "[ . 1 . 2 . 3]" 2
45 1 5 ALA MB 1 16 LYS QD 1.800 . 8.000 3.688 2.081 5.373 . 0 0 "[ . 1 . 2 . 3]" 2
46 1 3 ILE MD 1 17 CYS H 1.800 . 7.000 4.639 3.932 5.504 . 0 0 "[ . 1 . 2 . 3]" 2
47 1 3 ILE MD 1 20 ALA H 1.800 . 8.000 4.902 4.506 5.685 . 0 0 "[ . 1 . 2 . 3]" 2
48 1 3 ILE MD 1 20 ALA MB 1.800 . 10.000 2.593 1.850 3.478 . 0 0 "[ . 1 . 2 . 3]" 2
49 1 17 CYS QB 1 23 LYS H 1.800 . 7.000 4.544 3.580 6.054 . 0 0 "[ . 1 . 2 . 3]" 2
50 1 18 LYS HA 1 24 ALA H 1.800 . 6.000 3.455 1.863 4.926 . 0 0 "[ . 1 . 2 . 3]" 2
51 1 18 LYS HA 1 24 ALA MB 1.800 . 5.300 3.949 3.232 4.337 . 0 0 "[ . 1 . 2 . 3]" 2
52 1 17 CYS QB 1 24 ALA MB 1.800 . 7.000 4.241 3.407 4.917 . 0 0 "[ . 1 . 2 . 3]" 2
53 1 14 LEU HG 1 24 ALA MB 1.800 . 5.300 3.643 2.103 4.337 . 0 0 "[ . 1 . 2 . 3]" 2
54 1 14 LEU HB3 1 24 ALA MB 1.800 . 6.200 3.675 2.293 4.429 . 0 0 "[ . 1 . 2 . 3]" 2
55 1 14 LEU HB2 1 24 ALA MB 1.800 . 7.000 4.966 3.629 5.734 . 0 0 "[ . 1 . 2 . 3]" 2
56 1 21 ILE MD 1 25 ALA H 1.800 . 6.000 4.149 2.948 4.808 . 0 0 "[ . 1 . 2 . 3]" 2
57 1 17 CYS QB 1 25 ALA H 1.800 . 5.200 2.921 2.048 3.885 . 0 0 "[ . 1 . 2 . 3]" 2
58 1 14 LEU QD 1 25 ALA HA 1.800 . 9.000 3.194 2.402 4.011 . 0 0 "[ . 1 . 2 . 3]" 2
59 1 25 ALA MB 1 36 TYR QB 1.800 . 8.000 2.714 2.157 3.987 . 0 0 "[ . 1 . 2 . 3]" 2
60 1 25 ALA H 1 36 TYR H 1.800 . 6.000 4.300 3.695 5.243 . 0 0 "[ . 1 . 2 . 3]" 2
61 1 14 LEU QD 1 26 GLY H 1.800 . 7.200 2.596 1.795 3.844 0.005 15 0 "[ . 1 . 2 . 3]" 2
62 1 26 GLY QA 1 35 CYS HA 1.800 . 3.800 1.988 1.772 2.387 0.028 24 0 "[ . 1 . 2 . 3]" 2
63 1 26 GLY QA 1 35 CYS HB3 1.800 . 7.000 3.953 3.445 4.371 . 0 0 "[ . 1 . 2 . 3]" 2
64 1 13 CYS HB3 1 27 LYS H 1.800 . 6.000 3.975 3.298 5.185 . 0 0 "[ . 1 . 2 . 3]" 2
65 1 13 CYS HB2 1 27 LYS H 1.800 . 6.000 4.884 4.153 5.738 . 0 0 "[ . 1 . 2 . 3]" 2
66 1 27 LYS H 1 35 CYS HA 1.800 . 5.000 3.906 3.410 4.152 . 0 0 "[ . 1 . 2 . 3]" 2
67 1 27 LYS H 1 34 LYS QB 1.800 . 6.000 2.467 2.047 3.351 . 0 0 "[ . 1 . 2 . 3]" 2
68 1 27 LYS H 1 34 LYS H 1.800 . 2.800 2.736 2.477 2.852 0.052 21 0 "[ . 1 . 2 . 3]" 2
69 1 27 LYS QZ 1 34 LYS HB3 1.800 . 7.000 4.638 2.734 5.634 . 0 0 "[ . 1 . 2 . 3]" 2
70 1 27 LYS QZ 1 34 LYS HB2 1.800 . 6.000 4.254 3.055 4.900 . 0 0 "[ . 1 . 2 . 3]" 2
71 1 27 LYS QZ 1 34 LYS QG 1.800 . 8.000 5.099 2.918 5.807 . 0 0 "[ . 1 . 2 . 3]" 2
72 1 27 LYS QZ 1 34 LYS QD 1.800 . 8.000 4.339 2.536 5.803 . 0 0 "[ . 1 . 2 . 3]" 2
73 1 27 LYS QZ 1 34 LYS QE 1.800 . 7.000 3.840 1.838 4.838 . 0 0 "[ . 1 . 2 . 3]" 2
74 1 11 PRO QD 1 28 CYS H 1.800 . 7.000 5.339 4.998 5.729 . 0 0 "[ . 1 . 2 . 3]" 2
75 1 10 SER QB 1 28 CYS H 1.800 . 4.300 3.323 2.619 3.915 . 0 0 "[ . 1 . 2 . 3]" 2
76 1 10 SER HA 1 28 CYS H 1.800 . 2.800 2.517 2.039 2.812 0.012 1 0 "[ . 1 . 2 . 3]" 2
77 1 9 GLY QA 1 28 CYS H 1.800 . 7.000 5.713 4.831 6.290 . 0 0 "[ . 1 . 2 . 3]" 2
78 1 28 CYS HA 1 32 LYS H 1.800 . 5.000 4.138 3.727 4.835 . 0 0 "[ . 1 . 2 . 3]" 2
79 1 6 LYS HA 1 32 LYS H 1.800 . 5.000 4.893 4.339 5.079 0.079 29 0 "[ . 1 . 2 . 3]" 2
80 1 2 PHE QD 1 32 LYS HB3 1.800 . 7.300 4.708 3.283 5.926 . 0 0 "[ . 1 . 2 . 3]" 2
81 1 2 PHE QD 1 32 LYS HB2 1.800 . 7.300 5.206 2.710 6.406 . 0 0 "[ . 1 . 2 . 3]" 2
82 1 28 CYS HA 1 33 CYS HA 1.800 . 3.300 2.472 1.886 3.002 . 0 0 "[ . 1 . 2 . 3]" 2
83 1 4 ASN HA 1 33 CYS H 1.800 . 6.000 3.923 2.844 4.652 . 0 0 "[ . 1 . 2 . 3]" 2
84 1 3 ILE QG 1 33 CYS HB3 1.800 . 6.000 1.989 1.761 3.125 0.039 13 0 "[ . 1 . 2 . 3]" 2
85 1 3 ILE QG 1 33 CYS HB2 1.800 . 6.000 3.022 2.060 4.685 . 0 0 "[ . 1 . 2 . 3]" 2
86 1 3 ILE MD 1 33 CYS HB3 1.800 . 5.300 2.496 1.823 3.582 . 0 0 "[ . 1 . 2 . 3]" 2
87 1 3 ILE MD 1 33 CYS HB2 1.800 . 7.000 3.181 2.103 4.819 . 0 0 "[ . 1 . 2 . 3]" 2
88 1 2 PHE QD 1 33 CYS HB3 1.800 . 7.300 5.779 5.119 6.574 . 0 0 "[ . 1 . 2 . 3]" 2
89 1 2 PHE QD 1 33 CYS HB2 1.800 . 8.300 6.897 6.198 7.645 . 0 0 "[ . 1 . 2 . 3]" 2
90 1 2 PHE QE 1 33 CYS HB3 1.800 . 9.300 7.273 6.825 7.678 . 0 0 "[ . 1 . 2 . 3]" 2
91 1 2 PHE QE 1 33 CYS HB2 1.800 . 9.300 8.272 7.755 8.544 . 0 0 "[ . 1 . 2 . 3]" 2
92 1 6 LYS HA 1 33 CYS H 1.800 . 6.000 5.617 5.009 5.988 . 0 0 "[ . 1 . 2 . 3]" 2
93 1 13 CYS HB3 1 34 LYS H 1.800 . 6.000 4.351 3.694 5.124 . 0 0 "[ . 1 . 2 . 3]" 2
94 1 13 CYS HB2 1 34 LYS H 1.800 . 6.000 4.635 3.196 5.491 . 0 0 "[ . 1 . 2 . 3]" 2
95 1 28 CYS HA 1 34 LYS H 1.800 . 3.300 3.234 2.783 3.350 0.050 5 0 "[ . 1 . 2 . 3]" 2
96 1 26 GLY QA 1 34 LYS H 1.800 . 7.000 4.078 3.762 4.324 . 0 0 "[ . 1 . 2 . 3]" 2
97 1 27 LYS QB 1 34 LYS QZ 1.800 . 8.000 3.531 2.102 4.407 . 0 0 "[ . 1 . 2 . 3]" 2
98 1 27 LYS HB3 1 34 LYS QZ 1.800 . 7.000 4.760 2.726 5.673 . 0 0 "[ . 1 . 2 . 3]" 2
99 1 27 LYS HB2 1 34 LYS QZ 1.800 . 6.000 3.651 2.187 4.650 . 0 0 "[ . 1 . 2 . 3]" 2
100 1 27 LYS QG 1 34 LYS QZ 1.800 . 8.000 4.752 3.498 5.968 . 0 0 "[ . 1 . 2 . 3]" 2
101 1 27 LYS QD 1 34 LYS QZ 1.800 . 8.000 4.329 2.803 5.781 . 0 0 "[ . 1 . 2 . 3]" 2
102 1 1 VAL QG 1 35 CYS H 1.800 . 9.000 3.903 2.862 4.765 . 0 0 "[ . 1 . 2 . 3]" 2
103 1 2 PHE HA 1 35 CYS H 1.800 . 5.000 2.978 2.334 3.654 . 0 0 "[ . 1 . 2 . 3]" 2
104 1 2 PHE HB2 1 35 CYS H 1.800 . 6.000 5.549 4.977 6.024 0.024 25 0 "[ . 1 . 2 . 3]" 2
105 1 2 PHE HB3 1 35 CYS H 1.800 . 6.000 4.938 3.666 5.649 . 0 0 "[ . 1 . 2 . 3]" 2
106 1 21 ILE MD 1 35 CYS HB3 1.800 . 4.300 2.243 1.812 2.906 . 0 0 "[ . 1 . 2 . 3]" 2
107 1 21 ILE MD 1 35 CYS HB2 1.800 . 4.300 2.935 1.788 3.456 0.012 18 0 "[ . 1 . 2 . 3]" 2
108 1 21 ILE QG 1 35 CYS HB3 1.800 . 6.000 3.874 3.010 4.627 . 0 0 "[ . 1 . 2 . 3]" 2
109 1 21 ILE QG 1 35 CYS HB2 1.800 . 6.000 4.537 3.707 5.314 . 0 0 "[ . 1 . 2 . 3]" 2
110 1 21 ILE MG 1 35 CYS HB3 1.800 . 7.000 3.259 2.343 4.776 . 0 0 "[ . 1 . 2 . 3]" 2
111 1 21 ILE MG 1 35 CYS HB2 1.800 . 5.300 3.722 2.460 4.332 . 0 0 "[ . 1 . 2 . 3]" 2
112 1 26 GLY QA 1 36 TYR H 1.800 . 4.300 3.261 2.801 3.775 . 0 0 "[ . 1 . 2 . 3]" 2
113 1 25 ALA MB 1 36 TYR H 1.800 . 5.300 3.029 2.497 3.393 . 0 0 "[ . 1 . 2 . 3]" 2
114 1 25 ALA MB 1 36 TYR HA 1.800 . 7.000 4.912 4.427 5.594 . 0 0 "[ . 1 . 2 . 3]" 2
115 1 25 ALA MB 1 36 TYR HB3 1.800 . 7.000 3.838 3.184 5.153 . 0 0 "[ . 1 . 2 . 3]" 2
116 1 25 ALA MB 1 36 TYR HB2 1.800 . 5.300 2.792 2.181 4.202 . 0 0 "[ . 1 . 2 . 3]" 2
117 1 21 ILE MD 1 36 TYR H 1.800 . 7.000 3.536 2.663 4.300 . 0 0 "[ . 1 . 2 . 3]" 2
118 1 21 ILE MD 1 37 PRO HA 1.800 . 5.300 3.054 2.068 4.278 . 0 0 "[ . 1 . 2 . 3]" 2
119 1 21 ILE MG 1 37 PRO HA 1.800 . 7.000 4.666 3.064 5.689 . 0 0 "[ . 1 . 2 . 3]" 2
120 1 21 ILE MD 1 37 PRO QB 1.800 . 8.000 4.012 2.017 5.496 . 0 0 "[ . 1 . 2 . 3]" 2
121 1 21 ILE QG 1 37 PRO QB 1.800 . 8.000 5.365 2.495 6.348 . 0 0 "[ . 1 . 2 . 3]" 2
122 1 21 ILE MG 1 37 PRO QB 1.800 . 9.000 5.106 3.044 6.557 . 0 0 "[ . 1 . 2 . 3]" 2
123 1 21 ILE MD 1 37 PRO QD 1.800 . 9.000 3.948 1.946 4.975 . 0 0 "[ . 1 . 2 . 3]" 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 26
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 98.267
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0116
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0241
_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 3 ILE 1.251 0.090 16 0 "[ . 1 . 2 . 3]"
1 12 GLU 1.374 0.065 29 0 "[ . 1 . 2 . 3]"
1 13 CYS 0.010 0.010 16 0 "[ . 1 . 2 . 3]"
1 14 LEU 0.008 0.005 25 0 "[ . 1 . 2 . 3]"
1 15 PRO 0.263 0.036 27 0 "[ . 1 . 2 . 3]"
1 16 LYS 1.474 0.065 29 0 "[ . 1 . 2 . 3]"
1 17 CYS 0.045 0.024 29 0 "[ . 1 . 2 . 3]"
1 18 LYS 0.008 0.005 25 0 "[ . 1 . 2 . 3]"
1 19 GLU 0.263 0.036 27 0 "[ . 1 . 2 . 3]"
1 20 ALA 0.099 0.028 23 0 "[ . 1 . 2 . 3]"
1 21 ILE 0.035 0.024 29 0 "[ . 1 . 2 . 3]"
1 25 ALA 0.037 0.021 9 0 "[ . 1 . 2 . 3]"
1 27 LYS 0.163 0.047 9 0 "[ . 1 . 2 . 3]"
1 29 MET 0.034 0.015 9 0 "[ . 1 . 2 . 3]"
1 32 LYS 0.034 0.015 9 0 "[ . 1 . 2 . 3]"
1 33 CYS 1.251 0.090 16 0 "[ . 1 . 2 . 3]"
1 34 LYS 0.163 0.047 9 0 "[ . 1 . 2 . 3]"
1 36 TYR 0.037 0.021 9 0 "[ . 1 . 2 . 3]"
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 17 CYS O 1 21 ILE H 1.500 . 2.300 1.932 1.476 2.309 0.024 29 0 "[ . 1 . 2 . 3]" 3
2 1 17 CYS O 1 21 ILE N 2.400 2.400 3.300 2.822 2.423 3.200 . 0 0 "[ . 1 . 2 . 3]" 3
3 1 16 LYS O 1 20 ALA H 1.500 . 2.300 2.209 1.900 2.328 0.028 23 0 "[ . 1 . 2 . 3]" 3
4 1 16 LYS O 1 20 ALA N 2.400 2.400 3.300 2.877 2.584 3.155 . 0 0 "[ . 1 . 2 . 3]" 3
5 1 15 PRO O 1 19 GLU H 1.500 . 2.300 2.270 2.024 2.336 0.036 27 0 "[ . 1 . 2 . 3]" 3
6 1 15 PRO O 1 19 GLU N 2.400 2.400 3.300 3.137 2.952 3.256 . 0 0 "[ . 1 . 2 . 3]" 3
7 1 14 LEU O 1 18 LYS H 1.500 . 2.300 2.033 1.637 2.305 0.005 25 0 "[ . 1 . 2 . 3]" 3
8 1 14 LEU O 1 18 LYS N 2.400 2.400 3.300 2.949 2.558 3.211 . 0 0 "[ . 1 . 2 . 3]" 3
9 1 13 CYS O 1 17 CYS H 1.500 . 2.300 1.687 1.490 2.223 0.010 16 0 "[ . 1 . 2 . 3]" 3
10 1 13 CYS O 1 17 CYS N 2.400 2.400 3.300 2.609 2.417 3.055 . 0 0 "[ . 1 . 2 . 3]" 3
11 1 12 GLU O 1 16 LYS H 1.500 . 2.300 2.336 2.224 2.365 0.065 29 0 "[ . 1 . 2 . 3]" 3
12 1 12 GLU O 1 16 LYS N 2.400 2.400 3.300 3.292 3.155 3.324 0.024 19 0 "[ . 1 . 2 . 3]" 3
13 1 29 MET O 1 32 LYS H 1.500 . 2.300 2.048 1.617 2.315 0.015 9 0 "[ . 1 . 2 . 3]" 3
14 1 29 MET O 1 32 LYS N 2.400 2.400 3.300 2.844 2.546 3.260 . 0 0 "[ . 1 . 2 . 3]" 3
15 1 29 MET H 1 32 LYS O 1.500 . 2.300 1.981 1.502 2.312 0.012 4 0 "[ . 1 . 2 . 3]" 3
16 1 29 MET N 1 32 LYS O 2.400 2.400 3.300 2.866 2.441 3.181 . 0 0 "[ . 1 . 2 . 3]" 3
17 1 25 ALA O 1 36 TYR H 1.500 . 2.300 2.049 1.589 2.321 0.021 9 0 "[ . 1 . 2 . 3]" 3
18 1 25 ALA O 1 36 TYR N 2.400 2.400 3.300 2.906 2.521 3.255 . 0 0 "[ . 1 . 2 . 3]" 3
19 1 27 LYS H 1 34 LYS O 1.500 . 2.300 2.126 1.608 2.347 0.047 9 0 "[ . 1 . 2 . 3]" 3
20 1 27 LYS N 1 34 LYS O 2.400 2.400 3.300 2.931 2.466 3.157 . 0 0 "[ . 1 . 2 . 3]" 3
21 1 27 LYS O 1 34 LYS H 1.500 . 2.300 1.787 1.470 2.268 0.030 21 0 "[ . 1 . 2 . 3]" 3
22 1 27 LYS O 1 34 LYS N 2.400 2.400 3.300 2.719 2.442 3.123 . 0 0 "[ . 1 . 2 . 3]" 3
23 1 3 ILE H 1 33 CYS O 1.500 . 2.300 2.225 1.647 2.345 0.045 25 0 "[ . 1 . 2 . 3]" 3
24 1 3 ILE N 1 33 CYS O 2.400 2.400 3.300 3.155 2.535 3.324 0.024 25 0 "[ . 1 . 2 . 3]" 3
25 1 3 ILE O 1 33 CYS H 1.500 . 2.300 2.285 2.047 2.390 0.090 16 0 "[ . 1 . 2 . 3]" 3
26 1 3 ILE O 1 33 CYS N 2.400 2.400 3.300 3.210 2.922 3.361 0.061 16 0 "[ . 1 . 2 . 3]" 3
stop_
save_
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