NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
588359 |
2mz6   |
25474 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mz6
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 293
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 10.878
_Distance_constraint_stats_list.Viol_max 1.738
_Distance_constraint_stats_list.Viol_rms 0.1929
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0371
_Distance_constraint_stats_list.Viol_average_violations_only 0.5180
_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 ARG 1.376 1.376 1 1 [+]
1 2 GLY 1.376 1.376 1 1 [+]
1 3 GLY 0.000 0.000 . 0 "[ ]"
1 4 GLY 0.000 0.000 . 0 "[ ]"
1 5 LEU 0.276 0.266 1 0 "[ ]"
1 6 CYS 0.276 0.266 1 0 "[ ]"
1 7 TYR 2.289 0.614 1 1 [+]
1 8 CYS 5.392 1.738 1 1 [+]
1 9 ARG 3.181 1.738 1 1 [+]
1 10 ARG 1.355 0.704 1 1 [+]
1 11 ARG 1.186 0.429 1 0 "[ ]"
1 12 PHE 1.238 0.704 1 1 [+]
1 13 CYS 0.079 0.074 1 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 CYS 0.000 0.000 . 0 "[ ]"
1 16 VAL 0.000 0.000 . 0 "[ ]"
1 17 GLY 0.000 0.000 . 0 "[ ]"
1 18 ARG 0.000 0.000 . 0 "[ ]"
2 1 ARG 1.456 1.456 1 1 [+]
2 2 GLY 1.456 1.456 1 1 [+]
2 3 GLY 0.000 0.000 . 0 "[ ]"
2 4 GLY 0.000 0.000 . 0 "[ ]"
2 5 LEU 0.000 0.000 . 0 "[ ]"
2 6 CYS 0.000 0.000 . 0 "[ ]"
2 7 TYR 0.000 0.000 . 0 "[ ]"
2 8 CYS 0.177 0.177 1 0 "[ ]"
2 9 ARG 0.000 0.000 . 0 "[ ]"
2 10 ARG 0.000 0.000 . 0 "[ ]"
2 11 ARG 0.155 0.155 1 0 "[ ]"
2 12 PHE 0.155 0.155 1 0 "[ ]"
2 13 CYS 0.000 0.000 . 0 "[ ]"
2 14 VAL 0.000 0.000 . 0 "[ ]"
2 15 CYS 0.000 0.000 . 0 "[ ]"
2 16 VAL 0.000 0.000 . 0 "[ ]"
2 17 GLY 0.000 0.000 . 0 "[ ]"
2 18 ARG 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 GLY QA 1 3 GLY H 2.500 . 2.700 2.324 2.324 2.324 . 0 0 "[ ]" 1
2 1 3 GLY QA 1 4 GLY H 2.500 . 2.700 2.214 2.214 2.214 . 0 0 "[ ]" 1
3 1 4 GLY QA 1 5 LEU H 2.500 . 2.700 2.229 2.229 2.229 . 0 0 "[ ]" 1
4 1 6 CYS HA 1 7 TYR H 2.500 . 2.700 2.210 2.210 2.210 . 0 0 "[ ]" 1
5 1 7 TYR HA 1 8 CYS H 2.500 . 2.700 2.222 2.222 2.222 . 0 0 "[ ]" 1
6 1 8 CYS HA 1 9 ARG H 2.500 . 2.700 2.236 2.236 2.236 . 0 0 "[ ]" 1
7 1 9 ARG HA 1 10 ARG H 2.500 . 2.700 2.274 2.274 2.274 . 0 0 "[ ]" 1
8 1 10 ARG HA 1 11 ARG H 3.000 2.300 3.500 3.227 3.227 3.227 . 0 0 "[ ]" 1
9 1 11 ARG HA 1 12 PHE H 2.500 . 2.700 2.806 2.806 2.806 0.106 1 0 "[ ]" 1
10 1 12 PHE HA 1 13 CYS H 2.500 . 2.700 2.302 2.302 2.302 . 0 0 "[ ]" 1
11 1 13 CYS HA 1 14 VAL H 2.500 . 2.700 2.307 2.307 2.307 . 0 0 "[ ]" 1
12 1 14 VAL HA 1 15 CYS H 2.500 . 2.700 2.223 2.223 2.223 . 0 0 "[ ]" 1
13 1 15 CYS HA 1 16 VAL H 2.500 . 2.700 2.304 2.304 2.304 . 0 0 "[ ]" 1
14 1 16 VAL HA 1 17 GLY H 2.500 . 2.700 2.271 2.271 2.271 . 0 0 "[ ]" 1
15 1 17 GLY QA 1 18 ARG H 2.500 . 2.700 2.272 2.272 2.272 . 0 0 "[ ]" 1
16 1 2 GLY H 1 3 GLY H 4.000 2.300 5.000 4.547 4.547 4.547 . 0 0 "[ ]" 1
17 1 3 GLY H 1 4 GLY H 4.000 2.300 5.000 4.201 4.201 4.201 . 0 0 "[ ]" 1
18 1 4 GLY H 1 5 LEU H 4.000 2.300 5.000 4.380 4.380 4.380 . 0 0 "[ ]" 1
19 1 5 LEU H 1 6 CYS H 4.000 2.300 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
20 1 6 CYS H 1 7 TYR H 4.000 2.300 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 1
21 1 7 TYR H 1 8 CYS H 4.000 2.300 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1
22 1 8 CYS H 1 9 ARG H 4.000 3.000 7.000 4.405 4.405 4.405 . 0 0 "[ ]" 1
23 1 9 ARG H 1 10 ARG H 4.000 2.500 7.000 4.299 4.299 4.299 . 0 0 "[ ]" 1
24 1 11 ARG H 1 12 PHE H 3.000 . 3.500 3.090 3.090 3.090 . 0 0 "[ ]" 1
25 1 12 PHE H 1 13 CYS H 4.000 2.300 5.000 4.352 4.352 4.352 . 0 0 "[ ]" 1
26 1 14 VAL H 1 15 CYS H 4.000 2.300 5.000 4.284 4.284 4.284 . 0 0 "[ ]" 1
27 1 15 CYS H 1 16 VAL H 4.000 2.300 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1
28 1 16 VAL H 1 17 GLY H 4.000 2.300 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1
29 1 17 GLY H 1 18 ARG H 4.000 2.300 5.000 4.420 4.420 4.420 . 0 0 "[ ]" 1
30 1 1 ARG QB 1 2 GLY H 2.500 . 2.700 2.352 2.352 2.352 . 0 0 "[ ]" 1
31 1 5 LEU QB 1 6 CYS H 3.000 . 3.500 3.492 3.492 3.492 . 0 0 "[ ]" 1
32 1 6 CYS QB 1 7 TYR H 4.000 2.300 5.000 3.401 3.401 3.401 . 0 0 "[ ]" 1
33 1 7 TYR HB2 1 8 CYS H 4.000 2.300 5.000 4.490 4.490 4.490 . 0 0 "[ ]" 1
34 1 8 CYS QB 1 9 ARG H 3.000 2.300 3.500 3.494 3.494 3.494 . 0 0 "[ ]" 1
35 1 9 ARG HB3 1 10 ARG H 3.000 . 3.500 3.402 3.402 3.402 . 0 0 "[ ]" 1
36 1 11 ARG QB 1 12 PHE H 4.000 2.300 5.000 3.897 3.897 3.897 . 0 0 "[ ]" 1
37 1 12 PHE HB3 1 13 CYS H 4.000 2.300 5.000 4.350 4.350 4.350 . 0 0 "[ ]" 1
38 1 12 PHE HB2 1 13 CYS H 3.000 . 3.500 3.282 3.282 3.282 . 0 0 "[ ]" 1
39 1 13 CYS HB2 1 14 VAL H 4.000 2.300 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 1
40 1 15 CYS QB 1 16 VAL H 3.000 . 3.500 2.918 2.918 2.918 . 0 0 "[ ]" 1
41 1 16 VAL HB 1 17 GLY H 3.000 . 3.500 3.108 3.108 3.108 . 0 0 "[ ]" 1
42 1 9 ARG H 1 12 PHE H 3.000 . 4.000 3.358 3.358 3.358 . 0 0 "[ ]" 1
43 1 3 GLY QA 1 5 LEU H 4.000 3.000 7.000 5.740 5.740 5.740 . 0 0 "[ ]" 1
44 1 16 VAL HB 1 18 ARG H 4.000 3.000 7.000 6.257 6.257 6.257 . 0 0 "[ ]" 1
45 1 6 CYS HA 1 7 TYR QD 4.000 3.000 7.000 3.953 3.953 3.953 . 0 0 "[ ]" 1
46 1 6 CYS H 1 7 TYR QD 4.000 2.300 5.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
47 1 7 TYR QD 1 8 CYS HA 4.000 2.300 5.000 5.559 5.559 5.559 0.559 1 1 [+] 1
48 1 7 TYR QD 1 8 CYS QB 4.000 2.300 5.000 5.614 5.614 5.614 0.614 1 1 [+] 1
49 1 6 CYS QB 1 7 TYR QD 4.000 3.000 7.000 4.717 4.717 4.717 . 0 0 "[ ]" 1
50 1 7 TYR QE 1 8 CYS HA 4.000 3.000 7.000 7.552 7.552 7.552 0.552 1 1 [+] 1
51 1 7 TYR QE 1 8 CYS H 4.000 2.300 5.000 5.565 5.565 5.565 0.565 1 1 [+] 1
52 1 12 PHE QD 1 14 VAL QG 4.000 3.000 6.000 3.870 3.870 3.870 . 0 0 "[ ]" 1
53 1 11 ARG QB 1 12 PHE QD 4.000 2.300 5.000 4.914 4.914 4.914 . 0 0 "[ ]" 1
54 1 10 ARG QG 1 12 PHE QD 4.000 3.000 7.000 4.282 4.282 4.282 . 0 0 "[ ]" 1
55 1 12 PHE QE 1 13 CYS H 4.000 3.000 6.000 4.719 4.719 4.719 . 0 0 "[ ]" 1
56 1 12 PHE QE 1 14 VAL QG 4.000 2.300 5.000 2.485 2.485 2.485 . 0 0 "[ ]" 1
57 1 11 ARG H 1 12 PHE QE 4.000 3.000 7.000 5.644 5.644 5.644 . 0 0 "[ ]" 1
58 1 1 ARG QD 1 2 GLY H 3.000 . 3.500 4.876 4.876 4.876 1.376 1 1 [+] 1
59 1 1 ARG HG3 1 2 GLY H 4.000 2.300 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
60 1 2 GLY H 1 3 GLY QA 4.000 3.000 6.000 4.821 4.821 4.821 . 0 0 "[ ]" 1
61 1 3 GLY H 1 4 GLY QA 4.000 3.000 6.000 4.276 4.276 4.276 . 0 0 "[ ]" 1
62 1 4 GLY QA 1 5 LEU HA 4.000 2.300 5.000 4.020 4.020 4.020 . 0 0 "[ ]" 1
63 1 4 GLY QA 1 5 LEU QB 4.000 2.300 5.000 3.726 3.726 3.726 . 0 0 "[ ]" 1
64 1 4 GLY QA 1 5 LEU MD2 3.000 . 4.000 3.449 3.449 3.449 . 0 0 "[ ]" 1
65 1 5 LEU H 1 6 CYS QB 4.000 2.300 5.000 5.266 5.266 5.266 0.266 1 0 "[ ]" 1
66 1 5 LEU MD2 1 6 CYS H 4.000 2.300 5.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
67 1 5 LEU MD1 1 6 CYS H 4.000 2.300 5.000 2.308 2.308 2.308 . 0 0 "[ ]" 1
68 1 5 LEU HG 1 6 CYS H 4.000 2.300 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
69 1 6 CYS H 1 7 TYR HA 4.000 2.300 5.000 4.781 4.781 4.781 . 0 0 "[ ]" 1
70 1 8 CYS HA 1 9 ARG QH 4.000 3.000 6.000 7.738 7.738 7.738 1.738 1 1 [+] 1
71 1 8 CYS QB 1 9 ARG HA 4.000 2.300 5.000 4.072 4.072 4.072 . 0 0 "[ ]" 1
72 1 8 CYS QB 1 9 ARG QH 4.000 3.000 6.000 7.365 7.365 7.365 1.365 1 1 [+] 1
73 1 9 ARG HA 1 11 ARG HA 4.000 3.000 7.000 6.636 6.636 6.636 . 0 0 "[ ]" 1
74 1 9 ARG QB 1 13 CYS HA 4.000 2.300 5.000 4.883 4.883 4.883 . 0 0 "[ ]" 1
75 1 10 ARG HA 1 11 ARG HG3 4.000 3.000 6.000 6.290 6.290 6.290 0.290 1 0 "[ ]" 1
76 1 10 ARG QG 1 11 ARG H 4.000 2.300 5.000 1.939 1.939 1.939 0.361 1 0 "[ ]" 1
77 1 10 ARG QG 1 12 PHE QE 4.000 2.300 5.000 5.704 5.704 5.704 0.704 1 1 [+] 1
78 1 10 ARG QD 1 11 ARG H 4.000 2.600 5.000 3.730 3.730 3.730 . 0 0 "[ ]" 1
79 1 11 ARG H 1 12 PHE HA 4.000 3.000 6.000 5.144 5.144 5.144 . 0 0 "[ ]" 1
80 1 11 ARG H 1 12 PHE HB3 3.000 . 4.000 3.623 3.623 3.623 . 0 0 "[ ]" 1
81 1 11 ARG HG2 1 12 PHE H 4.000 2.300 5.000 5.429 5.429 5.429 0.429 1 0 "[ ]" 1
82 1 11 ARG HG3 1 12 PHE H 4.000 3.000 6.000 4.541 4.541 4.541 . 0 0 "[ ]" 1
83 1 13 CYS H 1 14 VAL HB 4.000 3.000 6.000 4.779 4.779 4.779 . 0 0 "[ ]" 1
84 1 13 CYS HA 1 14 VAL MG1 3.000 . 4.000 3.425 3.425 3.425 . 0 0 "[ ]" 1
85 1 13 CYS HA 1 14 VAL HA 4.000 2.300 5.000 4.538 4.538 4.538 . 0 0 "[ ]" 1
86 1 13 CYS HB3 1 14 VAL MG1 4.000 3.000 6.000 5.102 5.102 5.102 . 0 0 "[ ]" 1
87 1 14 VAL HB 1 15 CYS HA 4.000 3.000 6.000 5.864 5.864 5.864 . 0 0 "[ ]" 1
88 1 14 VAL MG1 1 15 CYS HA 4.000 2.300 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
89 1 14 VAL MG2 1 15 CYS HA 4.000 2.300 5.000 3.887 3.887 3.887 . 0 0 "[ ]" 1
90 1 15 CYS HA 1 16 VAL QG 4.000 2.300 5.000 3.075 3.075 3.075 . 0 0 "[ ]" 1
91 1 15 CYS HB2 1 16 VAL HA 4.000 2.300 5.000 4.864 4.864 4.864 . 0 0 "[ ]" 1
92 1 16 VAL H 1 17 GLY QA 4.000 2.300 5.000 4.508 4.508 4.508 . 0 0 "[ ]" 1
93 1 16 VAL HA 1 17 GLY QA 4.000 2.300 5.000 3.980 3.980 3.980 . 0 0 "[ ]" 1
94 1 16 VAL HB 1 17 GLY QA 4.000 2.300 5.000 4.254 4.254 4.254 . 0 0 "[ ]" 1
95 1 16 VAL QG 1 17 GLY H 4.000 2.300 5.000 3.494 3.494 3.494 . 0 0 "[ ]" 1
96 1 16 VAL QG 1 17 GLY QA 4.000 2.300 6.000 3.638 3.638 3.638 . 0 0 "[ ]" 1
97 1 16 VAL QG 1 18 ARG QB 4.000 3.000 7.000 5.281 5.281 5.281 . 0 0 "[ ]" 1
98 1 16 VAL QG 1 18 ARG H 4.000 3.000 6.000 5.462 5.462 5.462 . 0 0 "[ ]" 1
99 1 17 GLY QA 1 18 ARG HA 4.000 2.300 5.000 4.010 4.010 4.010 . 0 0 "[ ]" 1
100 1 17 GLY QA 1 18 ARG QB 4.000 2.300 5.000 3.634 3.634 3.634 . 0 0 "[ ]" 1
101 2 2 GLY QA 2 3 GLY H 2.500 . 2.700 2.269 2.269 2.269 . 0 0 "[ ]" 1
102 2 3 GLY QA 2 4 GLY H 2.500 . 2.700 2.202 2.202 2.202 . 0 0 "[ ]" 1
103 2 4 GLY QA 2 5 LEU H 2.500 . 2.700 2.208 2.208 2.208 . 0 0 "[ ]" 1
104 2 6 CYS HA 2 7 TYR H 2.500 . 2.700 2.218 2.218 2.218 . 0 0 "[ ]" 1
105 2 7 TYR HA 2 8 CYS H 2.500 . 2.700 2.316 2.316 2.316 . 0 0 "[ ]" 1
106 2 8 CYS HA 2 9 ARG H 2.500 . 2.700 2.238 2.238 2.238 . 0 0 "[ ]" 1
107 2 9 ARG HA 2 10 ARG H 2.500 . 2.700 2.338 2.338 2.338 . 0 0 "[ ]" 1
108 2 10 ARG HA 2 11 ARG H 3.000 2.300 3.500 3.220 3.220 3.220 . 0 0 "[ ]" 1
109 2 11 ARG HA 2 12 PHE H 2.500 . 2.700 2.855 2.855 2.855 0.155 1 0 "[ ]" 1
110 2 12 PHE HA 2 13 CYS H 2.500 . 2.700 2.294 2.294 2.294 . 0 0 "[ ]" 1
111 2 13 CYS HA 2 14 VAL H 2.500 . 2.700 2.263 2.263 2.263 . 0 0 "[ ]" 1
112 2 14 VAL HA 2 15 CYS H 2.500 . 2.700 2.211 2.211 2.211 . 0 0 "[ ]" 1
113 2 15 CYS HA 2 16 VAL H 2.500 . 2.700 2.271 2.271 2.271 . 0 0 "[ ]" 1
114 2 16 VAL HA 2 17 GLY H 2.500 . 2.700 2.298 2.298 2.298 . 0 0 "[ ]" 1
115 2 17 GLY QA 2 18 ARG H 2.500 . 2.700 2.237 2.237 2.237 . 0 0 "[ ]" 1
116 2 2 GLY H 2 3 GLY H 4.000 2.300 5.000 4.562 4.562 4.562 . 0 0 "[ ]" 1
117 2 3 GLY H 2 4 GLY H 4.000 2.300 5.000 4.658 4.658 4.658 . 0 0 "[ ]" 1
118 2 4 GLY H 2 5 LEU H 4.000 2.300 5.000 4.479 4.479 4.479 . 0 0 "[ ]" 1
119 2 5 LEU H 2 6 CYS H 4.000 2.300 5.000 4.535 4.535 4.535 . 0 0 "[ ]" 1
120 2 6 CYS H 2 7 TYR H 4.000 2.300 5.000 4.137 4.137 4.137 . 0 0 "[ ]" 1
121 2 7 TYR H 2 8 CYS H 4.000 2.300 5.000 4.362 4.362 4.362 . 0 0 "[ ]" 1
122 2 8 CYS H 2 9 ARG H 4.000 3.000 7.000 4.491 4.491 4.491 . 0 0 "[ ]" 1
123 2 9 ARG H 2 10 ARG H 4.000 2.500 7.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
124 2 11 ARG H 2 12 PHE H 3.000 . 3.500 2.931 2.931 2.931 . 0 0 "[ ]" 1
125 2 12 PHE H 2 13 CYS H 4.000 2.300 5.000 4.267 4.267 4.267 . 0 0 "[ ]" 1
126 2 14 VAL H 2 15 CYS H 4.000 2.300 5.000 4.248 4.248 4.248 . 0 0 "[ ]" 1
127 2 15 CYS H 2 16 VAL H 4.000 2.300 5.000 4.439 4.439 4.439 . 0 0 "[ ]" 1
128 2 16 VAL H 2 17 GLY H 4.000 2.300 5.000 4.449 4.449 4.449 . 0 0 "[ ]" 1
129 2 17 GLY H 2 18 ARG H 4.000 2.300 5.000 4.465 4.465 4.465 . 0 0 "[ ]" 1
130 2 1 ARG QB 2 2 GLY H 2.500 . 2.700 2.335 2.335 2.335 . 0 0 "[ ]" 1
131 2 5 LEU QB 2 6 CYS H 3.000 . 3.500 3.166 3.166 3.166 . 0 0 "[ ]" 1
132 2 6 CYS QB 2 7 TYR H 4.000 2.300 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
133 2 7 TYR HB2 2 8 CYS H 4.000 2.300 5.000 4.324 4.324 4.324 . 0 0 "[ ]" 1
134 2 8 CYS HB3 2 9 ARG H 3.000 . 3.500 3.394 3.394 3.394 . 0 0 "[ ]" 1
135 2 8 CYS HB2 2 9 ARG H 4.000 2.300 5.000 4.127 4.127 4.127 . 0 0 "[ ]" 1
136 2 9 ARG HB3 2 10 ARG H 3.000 . 3.500 3.301 3.301 3.301 . 0 0 "[ ]" 1
137 2 11 ARG QB 2 12 PHE H 4.000 2.300 5.000 3.841 3.841 3.841 . 0 0 "[ ]" 1
138 2 12 PHE HB3 2 13 CYS H 4.000 2.300 5.000 4.396 4.396 4.396 . 0 0 "[ ]" 1
139 2 12 PHE HB2 2 13 CYS H 3.000 . 3.500 3.363 3.363 3.363 . 0 0 "[ ]" 1
140 2 13 CYS HB2 2 14 VAL H 4.000 2.300 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
141 2 15 CYS QB 2 16 VAL H 3.000 . 3.500 3.018 3.018 3.018 . 0 0 "[ ]" 1
142 2 16 VAL HB 2 17 GLY H 3.000 . 3.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
143 2 9 ARG H 2 12 PHE H 3.000 . 4.000 3.705 3.705 3.705 . 0 0 "[ ]" 1
144 2 3 GLY QA 2 5 LEU H 4.000 3.000 7.000 5.648 5.648 5.648 . 0 0 "[ ]" 1
145 2 16 VAL HB 2 18 ARG H 4.000 3.000 7.000 6.024 6.024 6.024 . 0 0 "[ ]" 1
146 2 6 CYS HA 2 7 TYR QD 4.000 3.000 7.000 5.133 5.133 5.133 . 0 0 "[ ]" 1
147 2 6 CYS H 2 7 TYR QD 4.000 2.300 5.000 3.755 3.755 3.755 . 0 0 "[ ]" 1
148 2 7 TYR QD 2 8 CYS HA 4.000 2.300 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 1
149 2 7 TYR QD 2 8 CYS HB2 4.000 2.300 5.000 4.159 4.159 4.159 . 0 0 "[ ]" 1
150 2 6 CYS QB 2 7 TYR QD 4.000 3.000 7.000 5.215 5.215 5.215 . 0 0 "[ ]" 1
151 2 7 TYR QE 2 8 CYS HA 4.000 3.000 7.000 6.764 6.764 6.764 . 0 0 "[ ]" 1
152 2 7 TYR QE 2 8 CYS H 4.000 2.300 5.000 4.145 4.145 4.145 . 0 0 "[ ]" 1
153 2 12 PHE QD 2 14 VAL QG 4.000 3.000 6.000 4.196 4.196 4.196 . 0 0 "[ ]" 1
154 2 11 ARG QB 2 12 PHE QD 4.000 2.300 5.000 4.637 4.637 4.637 . 0 0 "[ ]" 1
155 2 10 ARG HG3 2 12 PHE QD 4.000 3.000 7.000 4.119 4.119 4.119 . 0 0 "[ ]" 1
156 2 12 PHE QE 2 13 CYS H 4.000 3.000 6.000 5.082 5.082 5.082 . 0 0 "[ ]" 1
157 2 12 PHE QE 2 14 VAL QG 4.000 2.300 5.000 2.869 2.869 2.869 . 0 0 "[ ]" 1
158 2 11 ARG H 2 12 PHE QE 4.000 3.000 7.000 5.292 5.292 5.292 . 0 0 "[ ]" 1
159 2 1 ARG QD 2 2 GLY H 3.000 . 3.500 4.956 4.956 4.956 1.456 1 1 [+] 1
160 2 1 ARG HG3 2 2 GLY H 4.000 2.300 5.000 4.126 4.126 4.126 . 0 0 "[ ]" 1
161 2 2 GLY H 2 3 GLY QA 4.000 3.000 6.000 4.962 4.962 4.962 . 0 0 "[ ]" 1
162 2 3 GLY H 2 4 GLY QA 4.000 3.000 6.000 5.108 5.108 5.108 . 0 0 "[ ]" 1
163 2 4 GLY QA 2 5 LEU HA 4.000 2.300 5.000 4.019 4.019 4.019 . 0 0 "[ ]" 1
164 2 4 GLY QA 2 5 LEU QB 4.000 2.300 5.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
165 2 4 GLY QA 2 5 LEU MD1 3.000 . 4.000 3.607 3.607 3.607 . 0 0 "[ ]" 1
166 2 5 LEU H 2 6 CYS HB2 4.000 2.300 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 1
167 2 5 LEU MD1 2 6 CYS H 4.000 2.300 5.000 4.190 4.190 4.190 . 0 0 "[ ]" 1
168 2 5 LEU MD2 2 6 CYS H 4.000 2.300 5.000 4.037 4.037 4.037 . 0 0 "[ ]" 1
169 2 5 LEU HG 2 6 CYS H 4.000 2.300 5.000 2.993 2.993 2.993 . 0 0 "[ ]" 1
170 2 6 CYS H 2 7 TYR HA 4.000 2.300 5.000 4.883 4.883 4.883 . 0 0 "[ ]" 1
171 2 8 CYS HA 2 9 ARG QH 4.000 3.000 6.000 4.844 4.844 4.844 . 0 0 "[ ]" 1
172 2 8 CYS HB2 2 9 ARG HA 4.000 2.300 5.000 4.627 4.627 4.627 . 0 0 "[ ]" 1
173 2 8 CYS HB2 2 9 ARG QH 4.000 3.000 6.000 4.959 4.959 4.959 . 0 0 "[ ]" 1
174 2 9 ARG HA 2 11 ARG HA 4.000 3.000 7.000 6.504 6.504 6.504 . 0 0 "[ ]" 1
175 2 9 ARG QB 2 13 CYS HA 4.000 2.300 5.000 4.377 4.377 4.377 . 0 0 "[ ]" 1
176 2 10 ARG HA 2 11 ARG HG2 4.000 3.000 6.000 5.009 5.009 5.009 . 0 0 "[ ]" 1
177 2 10 ARG HG3 2 11 ARG H 4.000 2.300 5.000 4.205 4.205 4.205 . 0 0 "[ ]" 1
178 2 10 ARG HG3 2 12 PHE QE 4.000 2.300 5.000 3.925 3.925 3.925 . 0 0 "[ ]" 1
179 2 10 ARG QD 2 11 ARG H 4.000 2.600 5.000 3.991 3.991 3.991 . 0 0 "[ ]" 1
180 2 11 ARG H 2 12 PHE HA 4.000 3.000 6.000 5.149 5.149 5.149 . 0 0 "[ ]" 1
181 2 11 ARG H 2 12 PHE HB3 3.000 . 4.000 3.670 3.670 3.670 . 0 0 "[ ]" 1
182 2 11 ARG HG3 2 12 PHE H 4.000 2.300 5.000 4.719 4.719 4.719 . 0 0 "[ ]" 1
183 2 11 ARG HG2 2 12 PHE H 4.000 3.000 6.000 5.278 5.278 5.278 . 0 0 "[ ]" 1
184 2 13 CYS H 2 14 VAL HB 4.000 3.000 6.000 5.370 5.370 5.370 . 0 0 "[ ]" 1
185 2 13 CYS HA 2 14 VAL MG1 3.000 . 4.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
186 2 13 CYS HA 2 14 VAL HA 4.000 2.300 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1
187 2 13 CYS HB3 2 14 VAL MG1 4.000 3.000 6.000 5.332 5.332 5.332 . 0 0 "[ ]" 1
188 2 14 VAL HB 2 15 CYS HA 4.000 3.000 6.000 5.847 5.847 5.847 . 0 0 "[ ]" 1
189 2 14 VAL MG1 2 15 CYS HA 4.000 2.300 5.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
190 2 14 VAL MG2 2 15 CYS HA 4.000 2.300 5.000 3.757 3.757 3.757 . 0 0 "[ ]" 1
191 2 15 CYS HA 2 16 VAL QG 4.000 2.300 5.000 3.053 3.053 3.053 . 0 0 "[ ]" 1
192 2 15 CYS HB2 2 16 VAL HA 4.000 2.300 5.000 4.675 4.675 4.675 . 0 0 "[ ]" 1
193 2 16 VAL H 2 17 GLY QA 4.000 2.300 5.000 4.529 4.529 4.529 . 0 0 "[ ]" 1
194 2 16 VAL HA 2 17 GLY QA 4.000 2.300 5.000 3.974 3.974 3.974 . 0 0 "[ ]" 1
195 2 16 VAL HB 2 17 GLY QA 4.000 2.300 5.000 4.312 4.312 4.312 . 0 0 "[ ]" 1
196 2 16 VAL QG 2 17 GLY H 4.000 2.300 5.000 3.426 3.426 3.426 . 0 0 "[ ]" 1
197 2 16 VAL QG 2 17 GLY QA 4.000 2.300 6.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
198 2 16 VAL QG 2 18 ARG QB 4.000 3.000 7.000 4.418 4.418 4.418 . 0 0 "[ ]" 1
199 2 16 VAL QG 2 18 ARG H 4.000 3.000 6.000 5.073 5.073 5.073 . 0 0 "[ ]" 1
200 2 17 GLY QA 2 18 ARG HA 4.000 2.300 5.000 4.002 4.002 4.002 . 0 0 "[ ]" 1
201 2 17 GLY QA 2 18 ARG QB 4.000 2.300 5.000 3.653 3.653 3.653 . 0 0 "[ ]" 1
202 1 2 GLY H 1 2 GLY QA 2.500 . 2.700 2.317 2.317 2.317 . 0 0 "[ ]" 1
203 1 3 GLY H 1 3 GLY QA 2.500 . 2.700 2.534 2.534 2.534 . 0 0 "[ ]" 1
204 1 4 GLY H 1 4 GLY QA 2.500 . 2.700 2.489 2.489 2.489 . 0 0 "[ ]" 1
205 1 5 LEU H 1 5 LEU HA 3.000 . 3.500 3.000 3.000 3.000 . 0 0 "[ ]" 1
206 1 5 LEU H 1 5 LEU QB 3.000 . 3.500 2.207 2.207 2.207 . 0 0 "[ ]" 1
207 1 5 LEU HA 1 5 LEU QB 4.000 2.300 5.000 2.551 2.551 2.551 . 0 0 "[ ]" 1
208 1 6 CYS H 1 6 CYS HA 4.000 2.300 5.000 2.997 2.997 2.997 . 0 0 "[ ]" 1
209 1 6 CYS H 1 6 CYS QB 4.000 2.300 5.000 2.407 2.407 2.407 . 0 0 "[ ]" 1
210 1 7 TYR H 1 7 TYR HA 3.000 . 3.500 3.003 3.003 3.003 . 0 0 "[ ]" 1
211 1 7 TYR H 1 7 TYR QB 3.000 . 3.500 2.238 2.238 2.238 . 0 0 "[ ]" 1
212 1 8 CYS H 1 8 CYS HA 3.000 . 3.500 3.000 3.000 3.000 . 0 0 "[ ]" 1
213 1 8 CYS H 1 8 CYS QB 3.000 2.300 3.500 2.424 2.424 2.424 . 0 0 "[ ]" 1
214 1 8 CYS HA 1 8 CYS QB . 2.300 3.500 2.547 2.547 2.547 . 0 0 "[ ]" 1
215 1 9 ARG H 1 9 ARG HB3 3.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1
216 1 9 ARG H 1 9 ARG HB2 2.500 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1
217 1 9 ARG HA 1 9 ARG HB3 3.000 . 3.500 2.833 2.833 2.833 . 0 0 "[ ]" 1
218 1 9 ARG HA 1 9 ARG HB2 3.000 . 3.500 2.896 2.896 2.896 . 0 0 "[ ]" 1
219 1 10 ARG H 1 10 ARG HA 2.500 . 2.700 2.362 2.362 2.362 . 0 0 "[ ]" 1
220 1 10 ARG H 1 10 ARG QB 3.000 . 3.500 2.798 2.798 2.798 . 0 0 "[ ]" 1
221 1 11 ARG H 1 11 ARG QB 2.500 . 2.700 2.325 2.325 2.325 . 0 0 "[ ]" 1
222 1 11 ARG HA 1 11 ARG QB 2.500 . 2.700 2.488 2.488 2.488 . 0 0 "[ ]" 1
223 1 12 PHE H 1 12 PHE HA 3.000 . 3.500 2.949 2.949 2.949 . 0 0 "[ ]" 1
224 1 12 PHE H 1 12 PHE HB3 3.000 . 3.500 2.907 2.907 2.907 . 0 0 "[ ]" 1
225 1 12 PHE H 1 12 PHE HB2 4.000 2.300 5.000 3.946 3.946 3.946 . 0 0 "[ ]" 1
226 1 12 PHE HA 1 12 PHE HB3 3.000 . 3.500 2.742 2.742 2.742 . 0 0 "[ ]" 1
227 1 12 PHE HA 1 12 PHE HB2 3.000 . 3.500 2.286 2.286 2.286 . 0 0 "[ ]" 1
228 1 13 CYS H 1 13 CYS HA 3.000 . 3.500 2.989 2.989 2.989 . 0 0 "[ ]" 1
229 1 13 CYS H 1 13 CYS HB3 3.000 . 3.500 3.047 3.047 3.047 . 0 0 "[ ]" 1
230 1 13 CYS H 1 13 CYS HB2 2.500 . 2.700 2.774 2.774 2.774 0.074 1 0 "[ ]" 1
231 1 13 CYS HA 1 13 CYS HB3 3.000 . 3.500 2.979 2.979 2.979 . 0 0 "[ ]" 1
232 1 13 CYS HA 1 13 CYS HB2 2.500 . 2.700 2.705 2.705 2.705 0.005 1 0 "[ ]" 1
233 1 14 VAL H 1 14 VAL HA 3.000 . 3.500 2.981 2.981 2.981 . 0 0 "[ ]" 1
234 1 14 VAL H 1 14 VAL HB 3.000 . 3.500 3.214 3.214 3.214 . 0 0 "[ ]" 1
235 1 14 VAL HA 1 14 VAL HB 2.500 . 2.700 2.472 2.472 2.472 . 0 0 "[ ]" 1
236 1 15 CYS H 1 15 CYS HA 3.000 . 3.500 3.003 3.003 3.003 . 0 0 "[ ]" 1
237 1 15 CYS H 1 15 CYS HB3 3.000 . 4.000 3.672 3.672 3.672 . 0 0 "[ ]" 1
238 1 15 CYS H 1 15 CYS HB2 2.500 . 2.700 2.431 2.431 2.431 . 0 0 "[ ]" 1
239 1 15 CYS HA 1 15 CYS HB3 2.500 . 2.700 2.563 2.563 2.563 . 0 0 "[ ]" 1
240 1 15 CYS HA 1 15 CYS HB2 3.000 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
241 1 16 VAL H 1 16 VAL HA 3.000 . 3.500 2.993 2.993 2.993 . 0 0 "[ ]" 1
242 1 16 VAL H 1 16 VAL HB 3.000 . 4.000 3.802 3.802 3.802 . 0 0 "[ ]" 1
243 1 16 VAL HA 1 16 VAL HB 2.500 . 2.700 2.493 2.493 2.493 . 0 0 "[ ]" 1
244 1 17 GLY H 1 17 GLY QA 2.500 . 2.700 2.490 2.490 2.490 . 0 0 "[ ]" 1
245 1 18 ARG H 1 18 ARG QB 3.000 . 3.500 2.429 2.429 2.429 . 0 0 "[ ]" 1
246 1 18 ARG HA 1 18 ARG QB 2.500 . 2.700 2.518 2.518 2.518 . 0 0 "[ ]" 1
247 2 2 GLY H 2 2 GLY QA 2.500 . 2.700 2.362 2.362 2.362 . 0 0 "[ ]" 1
248 2 3 GLY H 2 3 GLY QA 2.500 . 2.700 2.252 2.252 2.252 . 0 0 "[ ]" 1
249 2 4 GLY H 2 4 GLY QA 2.500 . 2.700 2.406 2.406 2.406 . 0 0 "[ ]" 1
250 2 5 LEU H 2 5 LEU HA 3.000 . 3.500 3.001 3.001 3.001 . 0 0 "[ ]" 1
251 2 5 LEU H 2 5 LEU QB 3.000 . 3.500 2.235 2.235 2.235 . 0 0 "[ ]" 1
252 2 5 LEU HA 2 5 LEU QB 4.000 2.300 5.000 2.552 2.552 2.552 . 0 0 "[ ]" 1
253 2 6 CYS H 2 6 CYS HA 4.000 2.300 5.000 2.933 2.933 2.933 . 0 0 "[ ]" 1
254 2 6 CYS H 2 6 CYS QB 4.000 2.300 5.000 2.735 2.735 2.735 . 0 0 "[ ]" 1
255 2 7 TYR H 2 7 TYR HA 3.000 . 3.500 2.952 2.952 2.952 . 0 0 "[ ]" 1
256 2 7 TYR H 2 7 TYR QB 3.000 . 3.500 2.674 2.674 2.674 . 0 0 "[ ]" 1
257 2 8 CYS H 2 8 CYS HA 3.000 . 3.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
258 2 8 CYS H 2 8 CYS HB3 3.000 . 3.500 3.677 3.677 3.677 0.177 1 0 "[ ]" 1
259 2 8 CYS H 2 8 CYS HB2 4.000 2.300 5.000 2.552 2.552 2.552 . 0 0 "[ ]" 1
260 2 8 CYS HA 2 8 CYS HB3 4.000 2.300 5.000 2.427 2.427 2.427 . 0 0 "[ ]" 1
261 2 8 CYS HA 2 8 CYS HB2 3.000 . 3.500 3.036 3.036 3.036 . 0 0 "[ ]" 1
262 2 9 ARG H 2 9 ARG HB3 3.000 . 3.500 3.185 3.185 3.185 . 0 0 "[ ]" 1
263 2 9 ARG H 2 9 ARG HB2 2.500 . 2.700 2.542 2.542 2.542 . 0 0 "[ ]" 1
264 2 9 ARG HA 2 9 ARG HB3 3.000 . 3.500 2.917 2.917 2.917 . 0 0 "[ ]" 1
265 2 9 ARG HA 2 9 ARG HB2 3.000 . 3.500 2.806 2.806 2.806 . 0 0 "[ ]" 1
266 2 10 ARG H 2 10 ARG HA 2.500 . 2.700 2.364 2.364 2.364 . 0 0 "[ ]" 1
267 2 10 ARG H 2 10 ARG QB 3.000 . 3.500 3.290 3.290 3.290 . 0 0 "[ ]" 1
268 2 11 ARG H 2 11 ARG QB 2.500 . 2.700 2.391 2.391 2.391 . 0 0 "[ ]" 1
269 2 11 ARG HA 2 11 ARG QB 2.500 . 2.700 2.385 2.385 2.385 . 0 0 "[ ]" 1
270 2 12 PHE H 2 12 PHE HA 3.000 . 3.500 2.906 2.906 2.906 . 0 0 "[ ]" 1
271 2 12 PHE H 2 12 PHE HB3 3.000 . 3.500 3.018 3.018 3.018 . 0 0 "[ ]" 1
272 2 12 PHE H 2 12 PHE HB2 4.000 2.300 5.000 4.006 4.006 4.006 . 0 0 "[ ]" 1
273 2 12 PHE HA 2 12 PHE HB3 3.000 . 3.500 2.749 2.749 2.749 . 0 0 "[ ]" 1
274 2 12 PHE HA 2 12 PHE HB2 3.000 . 3.500 2.285 2.285 2.285 . 0 0 "[ ]" 1
275 2 13 CYS H 2 13 CYS HA 3.000 . 3.500 2.990 2.990 2.990 . 0 0 "[ ]" 1
276 2 13 CYS H 2 13 CYS HB3 3.000 . 3.500 2.618 2.618 2.618 . 0 0 "[ ]" 1
277 2 13 CYS H 2 13 CYS HB2 2.500 . 2.700 2.573 2.573 2.573 . 0 0 "[ ]" 1
278 2 13 CYS HA 2 13 CYS HB3 3.000 . 3.500 3.024 3.024 3.024 . 0 0 "[ ]" 1
279 2 13 CYS HA 2 13 CYS HB2 2.500 . 2.700 2.580 2.580 2.580 . 0 0 "[ ]" 1
280 2 14 VAL H 2 14 VAL HA 3.000 . 3.500 2.996 2.996 2.996 . 0 0 "[ ]" 1
281 2 14 VAL H 2 14 VAL HB 3.000 . 3.500 3.093 3.093 3.093 . 0 0 "[ ]" 1
282 2 14 VAL HA 2 14 VAL HB 2.500 . 2.700 2.482 2.482 2.482 . 0 0 "[ ]" 1
283 2 15 CYS H 2 15 CYS HA 3.000 . 3.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
284 2 15 CYS H 2 15 CYS HB3 3.000 . 4.000 3.792 3.792 3.792 . 0 0 "[ ]" 1
285 2 15 CYS H 2 15 CYS HB2 2.500 . 2.700 2.645 2.645 2.645 . 0 0 "[ ]" 1
286 2 15 CYS HA 2 15 CYS HB3 2.500 . 2.700 2.460 2.460 2.460 . 0 0 "[ ]" 1
287 2 15 CYS HA 2 15 CYS HB2 3.000 . 3.500 3.038 3.038 3.038 . 0 0 "[ ]" 1
288 2 16 VAL H 2 16 VAL HA 3.000 . 3.500 2.995 2.995 2.995 . 0 0 "[ ]" 1
289 2 16 VAL H 2 16 VAL HB 3.000 . 4.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
290 2 16 VAL HA 2 16 VAL HB 2.500 . 2.700 2.495 2.495 2.495 . 0 0 "[ ]" 1
291 2 17 GLY H 2 17 GLY QA 2.500 . 2.700 2.435 2.435 2.435 . 0 0 "[ ]" 1
292 2 18 ARG H 2 18 ARG QB 3.000 . 3.500 2.614 2.614 2.614 . 0 0 "[ ]" 1
293 2 18 ARG HA 2 18 ARG QB 2.500 . 2.700 2.459 2.459 2.459 . 0 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.225
_Distance_constraint_stats_list.Viol_max 0.225
_Distance_constraint_stats_list.Viol_rms 0.0573
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0141
_Distance_constraint_stats_list.Viol_average_violations_only 0.2253
_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 12 PHE 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.225 0.225 1 0 "[ ]"
1 15 CYS 0.000 0.000 . 0 "[ ]"
1 16 VAL 0.000 0.000 . 0 "[ ]"
2 12 PHE 0.000 0.000 . 0 "[ ]"
2 14 VAL 0.000 0.000 . 0 "[ ]"
2 15 CYS 0.000 0.000 . 0 "[ ]"
2 16 VAL 0.225 0.225 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 PHE QD 2 16 VAL QG 4.000 3.000 7.000 5.141 5.141 5.141 . 0 0 "[ ]" 2
2 1 16 VAL QG 2 12 PHE QD 4.000 3.000 7.000 4.544 4.544 4.544 . 0 0 "[ ]" 2
3 1 12 PHE QE 2 16 VAL QG 4.000 3.000 7.000 5.456 5.456 5.456 . 0 0 "[ ]" 2
4 1 16 VAL QG 2 12 PHE QE 4.000 3.000 7.000 4.078 4.078 4.078 . 0 0 "[ ]" 2
5 1 12 PHE QD 2 16 VAL HB 4.000 3.000 7.000 5.250 5.250 5.250 . 0 0 "[ ]" 2
6 1 16 VAL HB 2 12 PHE QD 4.000 3.000 7.000 4.380 4.380 4.380 . 0 0 "[ ]" 2
7 1 12 PHE QE 2 16 VAL HB 4.000 3.000 7.000 6.329 6.329 6.329 . 0 0 "[ ]" 2
8 1 16 VAL HB 2 12 PHE QE 4.000 3.000 7.000 4.773 4.773 4.773 . 0 0 "[ ]" 2
9 1 14 VAL MG2 2 15 CYS HB2 4.000 3.000 7.000 5.415 5.415 5.415 . 0 0 "[ ]" 2
10 1 15 CYS HB2 2 14 VAL MG2 4.000 3.000 7.000 5.732 5.732 5.732 . 0 0 "[ ]" 2
11 1 14 VAL HA 2 16 VAL QG 4.000 3.000 7.000 2.775 2.775 2.775 0.225 1 0 "[ ]" 2
12 1 16 VAL QG 2 14 VAL HA 4.000 3.000 7.000 3.416 3.416 3.416 . 0 0 "[ ]" 2
13 1 16 VAL QG 2 15 CYS H 4.000 3.000 7.000 3.690 3.690 3.690 . 0 0 "[ ]" 2
14 1 15 CYS H 2 16 VAL QG 4.000 3.000 7.000 3.203 3.203 3.203 . 0 0 "[ ]" 2
15 1 15 CYS QB 2 16 VAL QG 4.000 3.000 7.000 4.495 4.495 4.495 . 0 0 "[ ]" 2
16 1 16 VAL QG 2 15 CYS QB 4.000 3.000 7.000 4.853 4.853 4.853 . 0 0 "[ ]" 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 2
_Distance_constraint_stats_list.Viol_total 0.064
_Distance_constraint_stats_list.Viol_max 0.038
_Distance_constraint_stats_list.Viol_rms 0.0089
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0318
_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 5 LEU 0.000 0.000 . 0 "[ ]"
1 7 TYR 0.000 0.000 . 0 "[ ]"
1 9 ARG 0.026 0.026 1 0 "[ ]"
1 11 ARG 0.026 0.026 1 0 "[ ]"
1 12 PHE 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 16 VAL 0.000 0.000 . 0 "[ ]"
2 5 LEU 0.000 0.000 . 0 "[ ]"
2 7 TYR 0.000 0.000 . 0 "[ ]"
2 9 ARG 0.038 0.038 1 0 "[ ]"
2 11 ARG 0.038 0.038 1 0 "[ ]"
2 12 PHE 0.000 0.000 . 0 "[ ]"
2 14 VAL 0.000 0.000 . 0 "[ ]"
2 16 VAL 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 9 ARG O 1 12 PHE N 2.800 2.400 3.300 3.115 3.115 3.115 . 0 0 "[ ]" 3
2 1 9 ARG N 1 12 PHE O 2.800 2.400 3.300 3.054 3.054 3.054 . 0 0 "[ ]" 3
3 1 7 TYR O 1 14 VAL N 2.800 2.400 3.300 2.807 2.807 2.807 . 0 0 "[ ]" 3
4 1 7 TYR N 1 14 VAL O 2.800 2.400 3.300 2.751 2.751 2.751 . 0 0 "[ ]" 3
5 1 5 LEU O 1 16 VAL N 2.800 2.400 3.300 2.832 2.832 2.832 . 0 0 "[ ]" 3
6 1 5 LEU N 1 16 VAL O 2.800 2.400 3.300 3.196 3.196 3.196 . 0 0 "[ ]" 3
7 1 9 ARG O 1 11 ARG H 2.800 2.400 3.300 3.326 3.326 3.326 0.026 1 0 "[ ]" 3
8 1 9 ARG O 1 12 PHE H 1.800 . 2.300 2.290 2.290 2.290 . 0 0 "[ ]" 3
9 1 9 ARG H 1 12 PHE O 1.800 . 2.300 2.074 2.074 2.074 . 0 0 "[ ]" 3
10 1 7 TYR O 1 14 VAL H 1.800 . 2.300 1.840 1.840 1.840 . 0 0 "[ ]" 3
11 1 7 TYR H 1 14 VAL O 1.800 . 2.300 1.775 1.775 1.775 . 0 0 "[ ]" 3
12 1 5 LEU O 1 16 VAL H 1.800 . 2.300 1.893 1.893 1.893 . 0 0 "[ ]" 3
13 1 5 LEU H 1 16 VAL O 1.800 . 2.300 2.260 2.260 2.260 . 0 0 "[ ]" 3
14 2 9 ARG O 2 12 PHE N 2.800 2.400 3.300 3.029 3.029 3.029 . 0 0 "[ ]" 3
15 2 9 ARG N 2 12 PHE O 2.800 2.400 3.300 2.886 2.886 2.886 . 0 0 "[ ]" 3
16 2 7 TYR O 2 14 VAL N 2.800 2.400 3.300 2.828 2.828 2.828 . 0 0 "[ ]" 3
17 2 7 TYR N 2 14 VAL O 2.800 2.400 3.300 3.236 3.236 3.236 . 0 0 "[ ]" 3
18 2 5 LEU O 2 16 VAL N 2.800 2.400 3.300 2.979 2.979 2.979 . 0 0 "[ ]" 3
19 2 5 LEU N 2 16 VAL O 2.800 2.400 3.300 3.038 3.038 3.038 . 0 0 "[ ]" 3
20 2 9 ARG O 2 11 ARG H 2.800 2.400 3.300 3.338 3.338 3.338 0.038 1 0 "[ ]" 3
21 2 9 ARG O 2 12 PHE H 1.800 . 2.300 2.139 2.139 2.139 . 0 0 "[ ]" 3
22 2 9 ARG H 2 12 PHE O 1.800 . 2.300 2.033 2.033 2.033 . 0 0 "[ ]" 3
23 2 7 TYR O 2 14 VAL H 1.800 . 2.300 1.898 1.898 1.898 . 0 0 "[ ]" 3
24 2 7 TYR H 2 14 VAL O 1.800 . 2.300 2.284 2.284 2.284 . 0 0 "[ ]" 3
25 2 5 LEU O 2 16 VAL H 1.800 . 2.300 2.208 2.208 2.208 . 0 0 "[ ]" 3
26 2 5 LEU H 2 16 VAL O 1.800 . 2.300 2.122 2.122 2.122 . 0 0 "[ ]" 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 9
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 CYS 0.000 0.000 . 0 "[ ]"
1 17 GLY 0.000 0.000 . 0 "[ ]"
2 13 CYS 0.000 0.000 . 0 "[ ]"
2 15 CYS 0.000 0.000 . 0 "[ ]"
2 16 VAL 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 17 GLY N 2 13 CYS O 2.800 2.400 3.300 3.041 3.041 3.041 . 0 0 "[ ]" 4
2 1 17 GLY O 2 13 CYS N 2.800 2.400 3.300 2.636 2.636 2.636 . 0 0 "[ ]" 4
3 1 15 CYS N 2 15 CYS O 2.800 2.400 3.300 2.640 2.640 2.640 . 0 0 "[ ]" 4
4 1 15 CYS O 2 15 CYS N 2.800 2.400 3.300 3.025 3.025 3.025 . 0 0 "[ ]" 4
5 1 17 GLY H 2 13 CYS O 1.800 . 2.300 2.084 2.084 2.084 . 0 0 "[ ]" 4
6 1 17 GLY O 2 13 CYS H 1.800 . 2.300 1.718 1.718 1.718 . 0 0 "[ ]" 4
7 1 15 CYS H 2 15 CYS O 1.800 . 2.300 1.686 1.686 1.686 . 0 0 "[ ]" 4
8 1 15 CYS O 2 15 CYS H 1.800 . 2.300 2.068 2.068 2.068 . 0 0 "[ ]" 4
9 1 14 VAL HA 2 16 VAL HA 1.800 . 2.300 2.065 2.065 2.065 . 0 0 "[ ]" 4
stop_
save_
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