NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383054 |
1ju8   |
5098 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ju8
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 422
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 6.156
_Distance_constraint_stats_list.Viol_max 0.421
_Distance_constraint_stats_list.Viol_rms 0.0501
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.1009
_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 ALA 0.000 0.000 . 0 "[ ]"
1 2 ASP 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.163 0.116 1 0 "[ ]"
1 4 ASN 0.046 0.046 1 0 "[ ]"
1 5 GLY 0.206 0.206 1 0 "[ ]"
1 6 ALA 0.242 0.206 1 0 "[ ]"
1 7 CYS 0.328 0.165 1 0 "[ ]"
1 8 SER 0.542 0.278 1 0 "[ ]"
1 9 PRO 0.264 0.140 1 0 "[ ]"
1 10 PHE 0.346 0.278 1 0 "[ ]"
1 11 GLU 0.283 0.140 1 0 "[ ]"
1 12 VAL 0.104 0.104 1 0 "[ ]"
1 13 PRO 0.028 0.016 1 0 "[ ]"
1 14 PRO 0.385 0.279 1 0 "[ ]"
1 15 CYS 0.804 0.421 1 0 "[ ]"
1 16 ARG 0.789 0.421 1 0 "[ ]"
1 17 SER 0.389 0.208 1 0 "[ ]"
1 18 ARG 0.125 0.061 1 0 "[ ]"
1 19 ASP 0.134 0.070 1 0 "[ ]"
1 20 CYS 0.337 0.208 1 0 "[ ]"
1 21 ARG 0.248 0.083 1 0 "[ ]"
1 22 CYS 0.161 0.083 1 0 "[ ]"
1 23 VAL 0.434 0.192 1 0 "[ ]"
1 24 PRO 0.155 0.155 1 0 "[ ]"
1 25 ILE 0.844 0.298 1 0 "[ ]"
1 26 GLY 0.606 0.244 1 0 "[ ]"
1 27 LEU 0.298 0.298 1 0 "[ ]"
1 28 PHE 0.000 0.000 . 0 "[ ]"
1 29 VAL 0.437 0.194 1 0 "[ ]"
1 30 GLY 0.200 0.083 1 0 "[ ]"
1 31 PHE 0.899 0.351 1 0 "[ ]"
1 32 CYS 0.227 0.192 1 0 "[ ]"
1 33 ILE 0.312 0.196 1 0 "[ ]"
1 34 HIS 0.430 0.196 1 0 "[ ]"
1 35 PRO 0.346 0.099 1 0 "[ ]"
1 36 THR 0.099 0.053 1 0 "[ ]"
1 37 GLY 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 1 ALA HA 1 1 ALA MB 2.000 . 6.500 2.124 2.124 2.124 . 0 0 "[ ]" 1
2 1 1 ALA HA 1 2 ASP H 2.000 . 2.700 2.236 2.236 2.236 . 0 0 "[ ]" 1
3 1 1 ALA MB 1 2 ASP H 2.000 . 4.500 3.078 3.078 3.078 . 0 0 "[ ]" 1
4 1 2 ASP H 1 3 CYS H 2.000 . 4.000 3.084 3.084 3.084 . 0 0 "[ ]" 1
5 1 2 ASP H 1 2 ASP HB2 2.000 . 2.700 2.392 2.392 2.392 . 0 0 "[ ]" 1
6 1 2 ASP HA 1 2 ASP HB3 2.000 . 2.700 2.568 2.568 2.568 . 0 0 "[ ]" 1
7 1 3 CYS H 1 3 CYS HB3 2.000 . 2.700 2.816 2.816 2.816 0.116 1 0 "[ ]" 1
8 1 3 CYS H 1 3 CYS HB2 2.000 . 4.000 2.567 2.567 2.567 . 0 0 "[ ]" 1
9 1 3 CYS HA 1 3 CYS HB2 2.000 . 2.700 2.638 2.638 2.638 . 0 0 "[ ]" 1
10 1 3 CYS H 1 4 ASN H 2.000 . 4.500 4.070 4.070 4.070 . 0 0 "[ ]" 1
11 1 2 ASP HB3 1 3 CYS H 2.000 . 3.500 2.347 2.347 2.347 . 0 0 "[ ]" 1
12 1 2 ASP HB2 1 3 CYS HB2 2.000 . 5.000 4.160 4.160 4.160 . 0 0 "[ ]" 1
13 1 1 ALA MB 1 3 CYS H 2.000 . 6.500 5.052 5.052 5.052 . 0 0 "[ ]" 1
14 1 4 ASN H 1 4 ASN QB 2.000 . 4.200 2.759 2.759 2.759 . 0 0 "[ ]" 1
15 1 4 ASN HA 1 4 ASN QB 2.000 . 4.200 2.423 2.423 2.423 . 0 0 "[ ]" 1
16 1 4 ASN QB 1 4 ASN HD21 2.000 . 6.500 2.276 2.276 2.276 . 0 0 "[ ]" 1
17 1 3 CYS HA 1 4 ASN H 2.000 . 2.500 2.235 2.235 2.235 . 0 0 "[ ]" 1
18 1 3 CYS HB3 1 4 ASN H 2.000 . 5.000 4.280 4.280 4.280 . 0 0 "[ ]" 1
19 1 3 CYS HB2 1 4 ASN H 2.000 . 5.000 4.625 4.625 4.625 . 0 0 "[ ]" 1
20 1 2 ASP HB2 1 4 ASN H 2.000 . 6.000 5.735 5.735 5.735 . 0 0 "[ ]" 1
21 1 4 ASN H 1 15 CYS HB3 2.000 . 5.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
22 1 4 ASN H 1 15 CYS HB2 2.000 . 5.000 5.046 5.046 5.046 0.046 1 0 "[ ]" 1
23 1 4 ASN HA 1 32 CYS QB 2.000 . 6.500 2.930 2.930 2.930 . 0 0 "[ ]" 1
24 1 4 ASN QB 1 5 GLY H 2.000 . 6.500 1.993 1.993 1.993 . 0 0 "[ ]" 1
25 1 4 ASN HA 1 5 GLY H 2.000 . 3.500 2.722 2.722 2.722 . 0 0 "[ ]" 1
26 1 4 ASN HA 1 5 GLY QA 2.000 . 6.500 4.237 4.237 4.237 . 0 0 "[ ]" 1
27 1 4 ASN QB 1 5 GLY QA 2.000 . 6.500 3.485 3.485 3.485 . 0 0 "[ ]" 1
28 1 5 GLY H 1 32 CYS H 2.000 . 5.000 4.323 4.323 4.323 . 0 0 "[ ]" 1
29 1 6 ALA H 1 6 ALA MB 2.000 . 4.000 2.315 2.315 2.315 . 0 0 "[ ]" 1
30 1 5 GLY H 1 6 ALA H 2.000 . 5.000 4.620 4.620 4.620 . 0 0 "[ ]" 1
31 1 5 GLY HA3 1 6 ALA H 2.000 . 2.700 2.255 2.255 2.255 . 0 0 "[ ]" 1
32 1 5 GLY HA2 1 6 ALA H 2.000 . 2.700 2.906 2.906 2.906 0.206 1 0 "[ ]" 1
33 1 4 ASN QB 1 6 ALA H 2.000 . 6.500 5.792 5.792 5.792 . 0 0 "[ ]" 1
34 1 6 ALA HA 1 31 PHE HA 2.000 . 2.700 1.780 1.780 1.780 0.020 1 0 "[ ]" 1
35 1 6 ALA HA 1 31 PHE HB3 2.000 . 3.200 3.217 3.217 3.217 0.017 1 0 "[ ]" 1
36 1 6 ALA HA 1 31 PHE HB2 2.000 . 4.500 4.393 4.393 4.393 . 0 0 "[ ]" 1
37 1 7 CYS H 1 7 CYS HB3 2.000 . 3.500 2.868 2.868 2.868 . 0 0 "[ ]" 1
38 1 7 CYS H 1 7 CYS HB2 2.000 . 4.200 3.802 3.802 3.802 . 0 0 "[ ]" 1
39 1 7 CYS HA 1 7 CYS HB3 2.000 . 2.700 2.555 2.555 2.555 . 0 0 "[ ]" 1
40 1 7 CYS HA 1 7 CYS HB2 2.000 . 2.700 2.389 2.389 2.389 . 0 0 "[ ]" 1
41 1 6 ALA HA 1 7 CYS H 2.000 . 2.700 2.314 2.314 2.314 . 0 0 "[ ]" 1
42 1 6 ALA MB 1 7 CYS H 2.000 . 4.500 2.954 2.954 2.954 . 0 0 "[ ]" 1
43 1 7 CYS H 1 29 VAL MG2 2.000 . 6.500 3.632 3.632 3.632 . 0 0 "[ ]" 1
44 1 7 CYS H 1 30 GLY H 2.000 . 3.500 3.583 3.583 3.583 0.083 1 0 "[ ]" 1
45 1 7 CYS H 1 30 GLY HA3 2.000 . 5.000 3.621 3.621 3.621 . 0 0 "[ ]" 1
46 1 7 CYS H 1 31 PHE HA 2.000 . 3.200 1.791 1.791 1.791 0.009 1 0 "[ ]" 1
47 1 7 CYS H 1 31 PHE HB3 2.000 . 4.000 4.165 4.165 4.165 0.165 1 0 "[ ]" 1
48 1 7 CYS H 1 31 PHE HB2 2.000 . 5.000 4.543 4.543 4.543 . 0 0 "[ ]" 1
49 1 7 CYS H 1 32 CYS H 2.000 . 5.000 3.099 3.099 3.099 . 0 0 "[ ]" 1
50 1 7 CYS HB3 1 31 PHE HA 2.000 . 5.000 3.238 3.238 3.238 . 0 0 "[ ]" 1
51 1 8 SER H 1 8 SER HB3 2.000 . 3.500 3.563 3.563 3.563 0.063 1 0 "[ ]" 1
52 1 8 SER H 1 8 SER HB2 2.000 . 4.200 3.499 3.499 3.499 . 0 0 "[ ]" 1
53 1 8 SER HA 1 8 SER HB3 2.000 . 2.700 2.256 2.256 2.256 . 0 0 "[ ]" 1
54 1 8 SER HA 1 8 SER HB2 2.000 . 2.700 2.735 2.735 2.735 0.035 1 0 "[ ]" 1
55 1 7 CYS HA 1 8 SER H 2.000 . 2.700 2.256 2.256 2.256 . 0 0 "[ ]" 1
56 1 7 CYS HB3 1 8 SER H 2.000 . 5.000 4.168 4.168 4.168 . 0 0 "[ ]" 1
57 1 7 CYS HA 1 8 SER HB3 2.000 . 5.000 5.071 5.071 5.071 0.071 1 0 "[ ]" 1
58 1 7 CYS HB2 1 8 SER H 2.000 . 3.200 2.979 2.979 2.979 . 0 0 "[ ]" 1
59 1 8 SER HA 1 9 PRO QD 2.000 . 4.000 1.705 1.705 1.705 0.095 1 0 "[ ]" 1
60 1 8 SER HB2 1 9 PRO QD 2.000 . 6.500 2.711 2.711 2.711 . 0 0 "[ ]" 1
61 1 8 SER HB3 1 11 GLU QG 2.000 . 5.000 4.502 4.502 4.502 . 0 0 "[ ]" 1
62 1 8 SER HB3 1 11 GLU HB3 2.000 . 3.500 3.182 3.182 3.182 . 0 0 "[ ]" 1
63 1 8 SER HB3 1 11 GLU HB2 2.000 . 5.000 4.294 4.294 4.294 . 0 0 "[ ]" 1
64 1 8 SER HB2 1 11 GLU HB3 2.000 . 5.000 1.813 1.813 1.813 . 0 0 "[ ]" 1
65 1 9 PRO HA 1 9 PRO QD 2.000 . 6.500 3.502 3.502 3.502 . 0 0 "[ ]" 1
66 1 9 PRO QD 1 9 PRO HG2 2.000 . 5.000 2.217 2.217 2.217 . 0 0 "[ ]" 1
67 1 8 SER HA 1 9 PRO HA 2.000 . 5.000 4.417 4.417 4.417 . 0 0 "[ ]" 1
68 1 7 CYS HA 1 9 PRO QD 2.000 . 6.500 5.594 5.594 5.594 . 0 0 "[ ]" 1
69 1 9 PRO QD 1 11 GLU HA 2.000 . 6.500 5.848 5.848 5.848 . 0 0 "[ ]" 1
70 1 9 PRO QD 1 11 GLU QG 2.000 . 6.500 5.379 5.379 5.379 . 0 0 "[ ]" 1
71 1 9 PRO QD 1 29 VAL HA 2.000 . 6.500 5.058 5.058 5.058 . 0 0 "[ ]" 1
72 1 10 PHE H 1 10 PHE HB3 2.000 . 4.200 3.522 3.522 3.522 . 0 0 "[ ]" 1
73 1 10 PHE H 1 10 PHE HB2 2.000 . 2.700 2.257 2.257 2.257 . 0 0 "[ ]" 1
74 1 10 PHE H 1 10 PHE HD2 2.000 . 3.500 2.793 2.793 2.793 . 0 0 "[ ]" 1
75 1 10 PHE HA 1 10 PHE HB3 2.000 . 2.700 2.641 2.641 2.641 . 0 0 "[ ]" 1
76 1 10 PHE HA 1 10 PHE HD1 2.000 . 3.500 2.450 2.450 2.450 . 0 0 "[ ]" 1
77 1 10 PHE HA 1 10 PHE HD2 2.000 . 5.000 4.178 4.178 4.178 . 0 0 "[ ]" 1
78 1 10 PHE HB3 1 10 PHE HD1 2.000 . 2.700 2.656 2.656 2.656 . 0 0 "[ ]" 1
79 1 10 PHE HB2 1 10 PHE HD2 2.000 . 2.700 2.335 2.335 2.335 . 0 0 "[ ]" 1
80 1 9 PRO HA 1 10 PHE H 2.000 . 3.500 3.526 3.526 3.526 0.026 1 0 "[ ]" 1
81 1 9 PRO HB2 1 10 PHE H 2.000 . 5.000 2.965 2.965 2.965 . 0 0 "[ ]" 1
82 1 9 PRO HG3 1 10 PHE H 2.000 . 5.000 3.497 3.497 3.497 . 0 0 "[ ]" 1
83 1 9 PRO QD 1 10 PHE H 2.000 . 5.500 1.796 1.796 1.796 0.004 1 0 "[ ]" 1
84 1 9 PRO QD 1 10 PHE QD 2.000 . 8.500 2.738 2.738 2.738 . 0 0 "[ ]" 1
85 1 10 PHE H 1 11 GLU H 2.000 . 2.700 2.635 2.635 2.635 . 0 0 "[ ]" 1
86 1 10 PHE H 1 11 GLU QG 2.000 . 6.500 5.861 5.861 5.861 . 0 0 "[ ]" 1
87 1 8 SER HA 1 10 PHE H 2.000 . 5.000 4.048 4.048 4.048 . 0 0 "[ ]" 1
88 1 8 SER HB3 1 10 PHE H 2.000 . 5.000 4.258 4.258 4.258 . 0 0 "[ ]" 1
89 1 8 SER HB3 1 10 PHE HB2 2.000 . 3.500 3.778 3.778 3.778 0.278 1 0 "[ ]" 1
90 1 8 SER HA 1 10 PHE QD 2.000 . 7.000 4.990 4.990 4.990 . 0 0 "[ ]" 1
91 1 11 GLU H 1 11 GLU HB3 2.000 . 2.700 2.171 2.171 2.171 . 0 0 "[ ]" 1
92 1 11 GLU H 1 11 GLU HB2 2.000 . 3.500 3.200 3.200 3.200 . 0 0 "[ ]" 1
93 1 11 GLU H 1 11 GLU QG 2.000 . 5.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
94 1 11 GLU HA 1 11 GLU HB2 2.000 . 2.700 2.267 2.267 2.267 . 0 0 "[ ]" 1
95 1 11 GLU HA 1 11 GLU QG 2.000 . 6.500 3.191 3.191 3.191 . 0 0 "[ ]" 1
96 1 11 GLU HB3 1 11 GLU QG 2.000 . 5.000 2.174 2.174 2.174 . 0 0 "[ ]" 1
97 1 11 GLU HB2 1 11 GLU QG 2.000 . 2.700 2.407 2.407 2.407 . 0 0 "[ ]" 1
98 1 10 PHE HA 1 11 GLU H 2.000 . 3.500 3.464 3.464 3.464 . 0 0 "[ ]" 1
99 1 10 PHE HB3 1 11 GLU H 2.000 . 3.500 3.539 3.539 3.539 0.039 1 0 "[ ]" 1
100 1 10 PHE HB2 1 11 GLU H 2.000 . 5.000 2.787 2.787 2.787 . 0 0 "[ ]" 1
101 1 8 SER HB3 1 11 GLU H 2.000 . 5.000 3.705 3.705 3.705 . 0 0 "[ ]" 1
102 1 8 SER HB2 1 11 GLU H 2.000 . 3.500 2.003 2.003 2.003 . 0 0 "[ ]" 1
103 1 8 SER HB2 1 11 GLU QG 2.000 . 6.500 3.609 3.609 3.609 . 0 0 "[ ]" 1
104 1 9 PRO HA 1 11 GLU H 2.000 . 3.500 3.640 3.640 3.640 0.140 1 0 "[ ]" 1
105 1 11 GLU QG 1 13 PRO HA 2.000 . 6.500 4.310 4.310 4.310 . 0 0 "[ ]" 1
106 1 11 GLU QG 1 13 PRO HD2 2.000 . 6.500 5.024 5.024 5.024 . 0 0 "[ ]" 1
107 1 12 VAL H 1 12 VAL HB 2.000 . 3.500 3.104 3.104 3.104 . 0 0 "[ ]" 1
108 1 12 VAL H 1 12 VAL MG1 2.000 . 6.000 4.038 4.038 4.038 . 0 0 "[ ]" 1
109 1 12 VAL H 1 12 VAL MG2 2.000 . 6.000 2.880 2.880 2.880 . 0 0 "[ ]" 1
110 1 12 VAL HB 1 12 VAL MG1 2.000 . 4.700 2.115 2.115 2.115 . 0 0 "[ ]" 1
111 1 12 VAL HB 1 12 VAL MG2 2.000 . 4.700 2.152 2.152 2.152 . 0 0 "[ ]" 1
112 1 11 GLU HA 1 12 VAL H 2.000 . 2.500 2.283 2.283 2.283 . 0 0 "[ ]" 1
113 1 11 GLU HB2 1 12 VAL H 2.000 . 3.500 3.604 3.604 3.604 0.104 1 0 "[ ]" 1
114 1 11 GLU QG 1 12 VAL H 2.000 . 5.000 2.793 2.793 2.793 . 0 0 "[ ]" 1
115 1 12 VAL HA 1 13 PRO HA 2.000 . 2.500 2.036 2.036 2.036 . 0 0 "[ ]" 1
116 1 12 VAL HA 1 13 PRO HB3 2.000 . 5.000 4.248 4.248 4.248 . 0 0 "[ ]" 1
117 1 12 VAL QG 1 13 PRO HA 2.000 . 5.000 2.079 2.079 2.079 . 0 0 "[ ]" 1
118 1 12 VAL HA 1 14 PRO HD3 2.000 . 3.500 2.582 2.582 2.582 . 0 0 "[ ]" 1
119 1 12 VAL HA 1 14 PRO HD2 2.000 . 5.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
120 1 13 PRO HA 1 13 PRO HD3 2.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1
121 1 13 PRO HA 1 14 PRO HG2 2.000 . 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
122 1 12 VAL HB 1 13 PRO HD3 2.000 . 5.000 4.794 4.794 4.794 . 0 0 "[ ]" 1
123 1 13 PRO HA 1 14 PRO HD3 2.000 . 3.500 2.220 2.220 2.220 . 0 0 "[ ]" 1
124 1 13 PRO HA 1 14 PRO HD2 2.000 . 3.500 2.236 2.236 2.236 . 0 0 "[ ]" 1
125 1 13 PRO HB3 1 14 PRO HD2 2.000 . 5.000 2.914 2.914 2.914 . 0 0 "[ ]" 1
126 1 14 PRO HA 1 14 PRO HD3 2.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
127 1 9 PRO HA 1 14 PRO HB3 2.000 . 5.000 3.469 3.469 3.469 . 0 0 "[ ]" 1
128 1 12 VAL QG 1 14 PRO HD3 2.000 . 6.500 2.708 2.708 2.708 . 0 0 "[ ]" 1
129 1 14 PRO HB3 1 22 CYS HB3 2.000 . 5.000 3.274 3.274 3.274 . 0 0 "[ ]" 1
130 1 14 PRO HB3 1 22 CYS HB2 2.000 . 5.000 2.807 2.807 2.807 . 0 0 "[ ]" 1
131 1 14 PRO HB2 1 22 CYS HB3 2.000 . 5.000 3.146 3.146 3.146 . 0 0 "[ ]" 1
132 1 14 PRO HB2 1 22 CYS HB2 2.000 . 3.500 1.816 1.816 1.816 . 0 0 "[ ]" 1
133 1 14 PRO HD3 1 22 CYS HB2 2.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1
134 1 15 CYS H 1 15 CYS HB3 2.000 . 4.200 3.861 3.861 3.861 . 0 0 "[ ]" 1
135 1 15 CYS H 1 15 CYS HB2 2.000 . 2.700 2.843 2.843 2.843 0.143 1 0 "[ ]" 1
136 1 15 CYS HA 1 15 CYS HB3 2.000 . 2.700 2.365 2.365 2.365 . 0 0 "[ ]" 1
137 1 14 PRO HD2 1 15 CYS H 2.000 . 5.000 2.826 2.826 2.826 . 0 0 "[ ]" 1
138 1 14 PRO HB2 1 15 CYS H 2.000 . 5.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
139 1 14 PRO HG3 1 15 CYS H 2.000 . 5.000 4.269 4.269 4.269 . 0 0 "[ ]" 1
140 1 14 PRO HG2 1 15 CYS H 2.000 . 5.000 2.857 2.857 2.857 . 0 0 "[ ]" 1
141 1 15 CYS H 1 16 ARG H 2.000 . 3.500 1.875 1.875 1.875 . 0 0 "[ ]" 1
142 1 15 CYS HB2 1 17 SER HB3 2.000 . 5.000 5.114 5.114 5.114 0.114 1 0 "[ ]" 1
143 1 16 ARG H 1 16 ARG QB 2.000 . 5.000 3.172 3.172 3.172 . 0 0 "[ ]" 1
144 1 16 ARG H 1 16 ARG QD 2.000 . 6.500 4.375 4.375 4.375 . 0 0 "[ ]" 1
145 1 16 ARG H 1 16 ARG QG 2.000 . 5.000 4.339 4.339 4.339 . 0 0 "[ ]" 1
146 1 16 ARG HA 1 16 ARG QB 2.000 . 6.500 2.287 2.287 2.287 . 0 0 "[ ]" 1
147 1 16 ARG QB 1 16 ARG QD 2.000 . 6.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
148 1 16 ARG HA 1 16 ARG QG 2.000 . 6.500 3.121 3.121 3.121 . 0 0 "[ ]" 1
149 1 16 ARG QD 1 16 ARG QG 2.000 . 5.000 2.046 2.046 2.046 . 0 0 "[ ]" 1
150 1 15 CYS HA 1 16 ARG H 2.000 . 3.000 3.421 3.421 3.421 0.421 1 0 "[ ]" 1
151 1 15 CYS HB3 1 16 ARG H 2.000 . 3.500 3.580 3.580 3.580 0.080 1 0 "[ ]" 1
152 1 15 CYS HB2 1 16 ARG H 2.000 . 5.000 2.238 2.238 2.238 . 0 0 "[ ]" 1
153 1 14 PRO HA 1 16 ARG H 2.000 . 5.000 5.279 5.279 5.279 0.279 1 0 "[ ]" 1
154 1 16 ARG H 1 17 SER H 2.000 . 2.700 2.038 2.038 2.038 . 0 0 "[ ]" 1
155 1 17 SER H 1 17 SER HB3 2.000 . 3.500 3.132 3.132 3.132 . 0 0 "[ ]" 1
156 1 17 SER H 1 17 SER HB2 2.000 . 4.200 3.737 3.737 3.737 . 0 0 "[ ]" 1
157 1 17 SER HA 1 17 SER HB3 2.000 . 2.700 2.405 2.405 2.405 . 0 0 "[ ]" 1
158 1 17 SER HA 1 17 SER HB2 2.000 . 2.700 2.517 2.517 2.517 . 0 0 "[ ]" 1
159 1 16 ARG HA 1 17 SER H 2.000 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1
160 1 16 ARG QB 1 17 SER H 2.000 . 6.500 3.128 3.128 3.128 . 0 0 "[ ]" 1
161 1 16 ARG QG 1 17 SER H 2.000 . 6.500 3.615 3.615 3.615 . 0 0 "[ ]" 1
162 1 17 SER H 1 18 ARG H 2.000 . 5.000 4.384 4.384 4.384 . 0 0 "[ ]" 1
163 1 13 PRO HB3 1 17 SER H 2.000 . 5.000 4.842 4.842 4.842 . 0 0 "[ ]" 1
164 1 13 PRO HB2 1 17 SER H 2.000 . 4.500 3.620 3.620 3.620 . 0 0 "[ ]" 1
165 1 13 PRO HG3 1 17 SER H 2.000 . 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1
166 1 14 PRO HG2 1 17 SER H 2.000 . 5.000 5.042 5.042 5.042 0.042 1 0 "[ ]" 1
167 1 15 CYS H 1 17 SER H 2.000 . 5.000 3.716 3.716 3.716 . 0 0 "[ ]" 1
168 1 15 CYS HB3 1 17 SER H 2.000 . 5.000 3.993 3.993 3.993 . 0 0 "[ ]" 1
169 1 15 CYS HB2 1 17 SER H 2.000 . 5.000 2.485 2.485 2.485 . 0 0 "[ ]" 1
170 1 17 SER H 1 20 CYS HB3 2.000 . 5.000 4.264 4.264 4.264 . 0 0 "[ ]" 1
171 1 17 SER H 1 20 CYS HB2 2.000 . 5.000 5.208 5.208 5.208 0.208 1 0 "[ ]" 1
172 1 18 ARG H 1 18 ARG HB2 2.000 . 3.500 3.561 3.561 3.561 0.061 1 0 "[ ]" 1
173 1 18 ARG H 1 18 ARG HG3 2.000 . 2.700 2.191 2.191 2.191 . 0 0 "[ ]" 1
174 1 18 ARG H 1 18 ARG HG2 2.000 . 3.500 2.038 2.038 2.038 . 0 0 "[ ]" 1
175 1 18 ARG H 1 18 ARG QD 2.000 . 6.500 3.877 3.877 3.877 . 0 0 "[ ]" 1
176 1 18 ARG HA 1 18 ARG HG3 2.000 . 5.000 3.586 3.586 3.586 . 0 0 "[ ]" 1
177 1 18 ARG HA 1 18 ARG HG2 2.000 . 5.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
178 1 18 ARG HB3 1 18 ARG QD 2.000 . 5.000 2.710 2.710 2.710 . 0 0 "[ ]" 1
179 1 18 ARG HB2 1 18 ARG QD 2.000 . 3.500 2.167 2.167 2.167 . 0 0 "[ ]" 1
180 1 18 ARG QD 1 18 ARG HG3 2.000 . 5.000 2.403 2.403 2.403 . 0 0 "[ ]" 1
181 1 18 ARG QD 1 18 ARG HG2 2.000 . 3.500 2.333 2.333 2.333 . 0 0 "[ ]" 1
182 1 17 SER HA 1 18 ARG H 2.000 . 3.500 2.170 2.170 2.170 . 0 0 "[ ]" 1
183 1 17 SER HB3 1 18 ARG H 2.000 . 5.000 4.219 4.219 4.219 . 0 0 "[ ]" 1
184 1 17 SER HB2 1 18 ARG H 2.000 . 5.000 3.397 3.397 3.397 . 0 0 "[ ]" 1
185 1 18 ARG H 1 19 ASP H 2.000 . 2.700 2.574 2.574 2.574 . 0 0 "[ ]" 1
186 1 13 PRO HB3 1 18 ARG HA 2.000 . 5.000 4.126 4.126 4.126 . 0 0 "[ ]" 1
187 1 13 PRO HB2 1 18 ARG HA 2.000 . 5.000 4.679 4.679 4.679 . 0 0 "[ ]" 1
188 1 19 ASP H 1 19 ASP HB3 2.000 . 3.500 2.601 2.601 2.601 . 0 0 "[ ]" 1
189 1 18 ARG HA 1 19 ASP H 2.000 . 3.500 3.521 3.521 3.521 0.021 1 0 "[ ]" 1
190 1 18 ARG HG3 1 19 ASP H 2.000 . 5.000 1.859 1.859 1.859 . 0 0 "[ ]" 1
191 1 18 ARG HG2 1 19 ASP H 2.000 . 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1
192 1 18 ARG HB3 1 19 ASP H 2.000 . 5.000 4.107 4.107 4.107 . 0 0 "[ ]" 1
193 1 18 ARG HB2 1 19 ASP H 2.000 . 3.500 3.543 3.543 3.543 0.043 1 0 "[ ]" 1
194 1 19 ASP H 1 20 CYS H 2.000 . 2.500 2.570 2.570 2.570 0.070 1 0 "[ ]" 1
195 1 17 SER HB3 1 19 ASP H 2.000 . 5.000 4.684 4.684 4.684 . 0 0 "[ ]" 1
196 1 17 SER HB2 1 19 ASP H 2.000 . 3.500 3.060 3.060 3.060 . 0 0 "[ ]" 1
197 1 20 CYS H 1 20 CYS HB3 2.000 . 3.500 2.449 2.449 2.449 . 0 0 "[ ]" 1
198 1 20 CYS H 1 20 CYS HB2 2.000 . 4.200 3.654 3.654 3.654 . 0 0 "[ ]" 1
199 1 20 CYS HA 1 20 CYS HB3 2.000 . 2.700 2.671 2.671 2.671 . 0 0 "[ ]" 1
200 1 20 CYS HA 1 20 CYS HB2 2.000 . 2.700 2.312 2.312 2.312 . 0 0 "[ ]" 1
201 1 19 ASP HA 1 20 CYS H 2.000 . 3.500 3.412 3.412 3.412 . 0 0 "[ ]" 1
202 1 17 SER HB3 1 20 CYS H 2.000 . 5.000 4.478 4.478 4.478 . 0 0 "[ ]" 1
203 1 18 ARG HA 1 20 CYS H 2.000 . 5.000 3.648 3.648 3.648 . 0 0 "[ ]" 1
204 1 20 CYS HA 1 34 HIS HA 2.000 . 3.200 2.970 2.970 2.970 . 0 0 "[ ]" 1
205 1 20 CYS HA 1 35 PRO HD3 2.000 . 3.500 3.559 3.559 3.559 0.059 1 0 "[ ]" 1
206 1 20 CYS HA 1 35 PRO HD2 2.000 . 5.000 2.257 2.257 2.257 . 0 0 "[ ]" 1
207 1 21 ARG H 1 21 ARG HB3 2.000 . 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 1
208 1 21 ARG H 1 21 ARG HB2 2.000 . 4.200 3.749 3.749 3.749 . 0 0 "[ ]" 1
209 1 21 ARG H 1 21 ARG QG 2.000 . 6.500 2.143 2.143 2.143 . 0 0 "[ ]" 1
210 1 21 ARG HA 1 21 ARG QD 2.000 . 6.500 4.252 4.252 4.252 . 0 0 "[ ]" 1
211 1 21 ARG QD 1 21 ARG QG 2.000 . 5.000 2.106 2.106 2.106 . 0 0 "[ ]" 1
212 1 21 ARG HA 1 21 ARG QB 2.000 . 6.500 2.160 2.160 2.160 . 0 0 "[ ]" 1
213 1 21 ARG QB 1 21 ARG QG 2.000 . 5.000 2.101 2.101 2.101 . 0 0 "[ ]" 1
214 1 21 ARG QB 1 21 ARG QD 2.000 . 6.500 2.119 2.119 2.119 . 0 0 "[ ]" 1
215 1 20 CYS HA 1 21 ARG H 2.000 . 2.700 2.587 2.587 2.587 . 0 0 "[ ]" 1
216 1 20 CYS HB2 1 21 ARG H 2.000 . 3.500 2.740 2.740 2.740 . 0 0 "[ ]" 1
217 1 21 ARG H 1 32 CYS HA 2.000 . 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1
218 1 21 ARG H 1 33 ILE HG13 2.000 . 4.000 4.046 4.046 4.046 0.046 1 0 "[ ]" 1
219 1 21 ARG H 1 33 ILE HG12 2.000 . 5.000 2.636 2.636 2.636 . 0 0 "[ ]" 1
220 1 21 ARG H 1 34 HIS HA 2.000 . 5.000 3.815 3.815 3.815 . 0 0 "[ ]" 1
221 1 21 ARG H 1 35 PRO HD3 2.000 . 3.500 3.487 3.487 3.487 . 0 0 "[ ]" 1
222 1 21 ARG H 1 35 PRO HD2 2.000 . 5.000 3.473 3.473 3.473 . 0 0 "[ ]" 1
223 1 22 CYS H 1 22 CYS HB3 2.000 . 2.700 2.260 2.260 2.260 . 0 0 "[ ]" 1
224 1 22 CYS H 1 22 CYS HB2 2.000 . 3.500 3.058 3.058 3.058 . 0 0 "[ ]" 1
225 1 22 CYS HA 1 22 CYS HB2 2.000 . 2.700 2.361 2.361 2.361 . 0 0 "[ ]" 1
226 1 21 ARG HA 1 22 CYS H 2.000 . 2.700 2.247 2.247 2.247 . 0 0 "[ ]" 1
227 1 21 ARG HB3 1 22 CYS H 2.000 . 3.500 3.583 3.583 3.583 0.083 1 0 "[ ]" 1
228 1 21 ARG HB2 1 22 CYS H 2.000 . 2.700 2.727 2.727 2.727 0.027 1 0 "[ ]" 1
229 1 21 ARG QD 1 22 CYS H 2.000 . 6.500 4.633 4.633 4.633 . 0 0 "[ ]" 1
230 1 21 ARG QG 1 22 CYS H 2.000 . 6.500 4.182 4.182 4.182 . 0 0 "[ ]" 1
231 1 22 CYS H 1 23 VAL MG2 2.000 . 6.500 4.584 4.584 4.584 . 0 0 "[ ]" 1
232 1 9 PRO HA 1 22 CYS HB3 2.000 . 5.000 4.789 4.789 4.789 . 0 0 "[ ]" 1
233 1 9 PRO HA 1 22 CYS HB2 2.000 . 6.000 5.160 5.160 5.160 . 0 0 "[ ]" 1
234 1 14 PRO HB3 1 22 CYS H 2.000 . 5.000 4.781 4.781 4.781 . 0 0 "[ ]" 1
235 1 14 PRO HB2 1 22 CYS H 2.000 . 5.000 4.266 4.266 4.266 . 0 0 "[ ]" 1
236 1 14 PRO HG3 1 22 CYS H 2.000 . 5.000 3.354 3.354 3.354 . 0 0 "[ ]" 1
237 1 14 PRO HG2 1 22 CYS H 2.000 . 5.000 3.805 3.805 3.805 . 0 0 "[ ]" 1
238 1 14 PRO HG3 1 22 CYS HB2 2.000 . 5.000 3.132 3.132 3.132 . 0 0 "[ ]" 1
239 1 22 CYS HA 1 32 CYS HA 2.000 . 2.700 2.507 2.507 2.507 . 0 0 "[ ]" 1
240 1 23 VAL H 1 23 VAL HB 2.000 . 2.700 2.446 2.446 2.446 . 0 0 "[ ]" 1
241 1 23 VAL H 1 23 VAL MG2 2.000 . 5.000 2.967 2.967 2.967 . 0 0 "[ ]" 1
242 1 23 VAL H 1 23 VAL MG1 2.000 . 6.000 3.737 3.737 3.737 . 0 0 "[ ]" 1
243 1 23 VAL HA 1 23 VAL MG2 2.000 . 4.200 2.251 2.251 2.251 . 0 0 "[ ]" 1
244 1 23 VAL HA 1 23 VAL MG1 2.000 . 4.200 2.466 2.466 2.466 . 0 0 "[ ]" 1
245 1 22 CYS H 1 23 VAL H 2.000 . 5.000 4.522 4.522 4.522 . 0 0 "[ ]" 1
246 1 22 CYS HA 1 23 VAL H 2.000 . 2.700 2.221 2.221 2.221 . 0 0 "[ ]" 1
247 1 22 CYS HB3 1 23 VAL H 2.000 . 5.000 4.372 4.372 4.372 . 0 0 "[ ]" 1
248 1 22 CYS HB2 1 23 VAL H 2.000 . 5.000 4.117 4.117 4.117 . 0 0 "[ ]" 1
249 1 23 VAL H 1 24 PRO HD3 2.000 . 5.000 3.561 3.561 3.561 . 0 0 "[ ]" 1
250 1 23 VAL HA 1 24 PRO HD2 2.000 . 3.500 2.027 2.027 2.027 . 0 0 "[ ]" 1
251 1 23 VAL H 1 30 GLY HA2 2.000 . 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1
252 1 23 VAL H 1 31 PHE H 2.000 . 2.700 2.746 2.746 2.746 0.046 1 0 "[ ]" 1
253 1 23 VAL H 1 32 CYS HA 2.000 . 3.200 3.392 3.392 3.392 0.192 1 0 "[ ]" 1
254 1 23 VAL H 1 33 ILE HG12 2.000 . 5.000 5.070 5.070 5.070 0.070 1 0 "[ ]" 1
255 1 23 VAL H 1 33 ILE MG 2.000 . 6.500 4.312 4.312 4.312 . 0 0 "[ ]" 1
256 1 23 VAL MG1 1 24 PRO HD2 2.000 . 4.500 3.306 3.306 3.306 . 0 0 "[ ]" 1
257 1 24 PRO HA 1 30 GLY HA3 2.000 . 2.700 1.932 1.932 1.932 . 0 0 "[ ]" 1
258 1 24 PRO HA 1 30 GLY HA2 2.000 . 2.700 1.909 1.909 1.909 . 0 0 "[ ]" 1
259 1 25 ILE H 1 25 ILE HA 2.000 . 2.700 2.948 2.948 2.948 0.248 1 0 "[ ]" 1
260 1 25 ILE H 1 25 ILE HB 2.000 . 4.200 3.850 3.850 3.850 . 0 0 "[ ]" 1
261 1 25 ILE H 1 25 ILE QG 2.000 . 5.000 2.480 2.480 2.480 . 0 0 "[ ]" 1
262 1 25 ILE H 1 25 ILE MG 2.000 . 4.500 2.320 2.320 2.320 . 0 0 "[ ]" 1
263 1 25 ILE H 1 25 ILE MD 2.000 . 6.500 3.836 3.836 3.836 . 0 0 "[ ]" 1
264 1 24 PRO HA 1 25 ILE H 2.000 . 2.700 2.184 2.184 2.184 . 0 0 "[ ]" 1
265 1 24 PRO HB3 1 25 ILE H 2.000 . 5.000 4.290 4.290 4.290 . 0 0 "[ ]" 1
266 1 25 ILE H 1 26 GLY H 2.000 . 2.700 1.804 1.804 1.804 . 0 0 "[ ]" 1
267 1 25 ILE H 1 26 GLY HA2 2.000 . 5.000 4.531 4.531 4.531 . 0 0 "[ ]" 1
268 1 25 ILE H 1 26 GLY HA3 2.000 . 5.000 4.091 4.091 4.091 . 0 0 "[ ]" 1
269 1 25 ILE H 1 29 VAL MG1 2.000 . 7.000 4.155 4.155 4.155 . 0 0 "[ ]" 1
270 1 25 ILE H 1 29 VAL MG2 2.000 . 7.000 4.917 4.917 4.917 . 0 0 "[ ]" 1
271 1 25 ILE H 1 30 GLY HA3 2.000 . 3.500 3.536 3.536 3.536 0.036 1 0 "[ ]" 1
272 1 25 ILE H 1 30 GLY HA2 2.000 . 2.700 2.170 2.170 2.170 . 0 0 "[ ]" 1
273 1 26 GLY H 1 26 GLY HA3 2.000 . 2.700 2.347 2.347 2.347 . 0 0 "[ ]" 1
274 1 25 ILE HA 1 26 GLY H 2.000 . 3.200 3.444 3.444 3.444 0.244 1 0 "[ ]" 1
275 1 25 ILE HB 1 26 GLY H 2.000 . 4.000 4.019 4.019 4.019 0.019 1 0 "[ ]" 1
276 1 25 ILE QG 1 26 GLY H 2.000 . 6.500 1.927 1.927 1.927 . 0 0 "[ ]" 1
277 1 25 ILE MG 1 26 GLY H 2.000 . 4.500 3.326 3.326 3.326 . 0 0 "[ ]" 1
278 1 25 ILE MD 1 26 GLY H 2.000 . 6.500 3.733 3.733 3.733 . 0 0 "[ ]" 1
279 1 26 GLY H 1 27 LEU H 2.000 . 5.000 4.364 4.364 4.364 . 0 0 "[ ]" 1
280 1 24 PRO HA 1 26 GLY H 2.000 . 3.500 3.655 3.655 3.655 0.155 1 0 "[ ]" 1
281 1 24 PRO HB3 1 26 GLY H 2.000 . 6.000 5.556 5.556 5.556 . 0 0 "[ ]" 1
282 1 26 GLY H 1 29 VAL H 2.000 . 3.500 3.689 3.689 3.689 0.189 1 0 "[ ]" 1
283 1 26 GLY H 1 30 GLY HA2 2.000 . 5.000 2.977 2.977 2.977 . 0 0 "[ ]" 1
284 1 27 LEU H 1 27 LEU HB3 2.000 . 4.500 3.656 3.656 3.656 . 0 0 "[ ]" 1
285 1 27 LEU H 1 27 LEU HB2 2.000 . 2.700 2.654 2.654 2.654 . 0 0 "[ ]" 1
286 1 27 LEU H 1 27 LEU MD1 2.000 . 5.000 2.997 2.997 2.997 . 0 0 "[ ]" 1
287 1 27 LEU HA 1 27 LEU HB3 2.000 . 2.700 2.496 2.496 2.496 . 0 0 "[ ]" 1
288 1 27 LEU HA 1 27 LEU MD1 2.000 . 5.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
289 1 27 LEU HA 1 27 LEU MD2 2.000 . 6.500 2.371 2.371 2.371 . 0 0 "[ ]" 1
290 1 26 GLY HA2 1 27 LEU H 2.000 . 2.700 2.063 2.063 2.063 . 0 0 "[ ]" 1
291 1 26 GLY HA3 1 27 LEU H 2.000 . 4.000 3.141 3.141 3.141 . 0 0 "[ ]" 1
292 1 25 ILE HA 1 27 LEU H 2.000 . 5.000 5.298 5.298 5.298 0.298 1 0 "[ ]" 1
293 1 25 ILE QG 1 27 LEU HA 2.000 . 6.500 5.948 5.948 5.948 . 0 0 "[ ]" 1
294 1 27 LEU H 1 29 VAL H 2.000 . 5.000 3.948 3.948 3.948 . 0 0 "[ ]" 1
295 1 28 PHE H 1 28 PHE HB3 2.000 . 4.200 3.701 3.701 3.701 . 0 0 "[ ]" 1
296 1 28 PHE H 1 28 PHE HB2 2.000 . 2.700 2.485 2.485 2.485 . 0 0 "[ ]" 1
297 1 28 PHE HA 1 28 PHE HB3 2.000 . 2.700 2.537 2.537 2.537 . 0 0 "[ ]" 1
298 1 28 PHE HA 1 28 PHE QD 2.000 . 7.000 2.209 2.209 2.209 . 0 0 "[ ]" 1
299 1 27 LEU H 1 28 PHE H 2.000 . 3.000 2.803 2.803 2.803 . 0 0 "[ ]" 1
300 1 27 LEU HA 1 28 PHE H 2.000 . 4.000 3.473 3.473 3.473 . 0 0 "[ ]" 1
301 1 27 LEU HB3 1 28 PHE H 2.000 . 4.500 3.979 3.979 3.979 . 0 0 "[ ]" 1
302 1 27 LEU HB2 1 28 PHE H 2.000 . 3.200 3.000 3.000 3.000 . 0 0 "[ ]" 1
303 1 27 LEU HG 1 28 PHE H 2.000 . 5.000 4.368 4.368 4.368 . 0 0 "[ ]" 1
304 1 27 LEU MD1 1 28 PHE H 2.000 . 6.500 4.480 4.480 4.480 . 0 0 "[ ]" 1
305 1 27 LEU MD2 1 28 PHE H 2.000 . 6.500 4.945 4.945 4.945 . 0 0 "[ ]" 1
306 1 27 LEU HB3 1 28 PHE QD 2.000 . 7.000 4.485 4.485 4.485 . 0 0 "[ ]" 1
307 1 27 LEU HB2 1 28 PHE QD 2.000 . 7.000 3.544 3.544 3.544 . 0 0 "[ ]" 1
308 1 27 LEU HB3 1 28 PHE QE 2.000 . 7.000 4.503 4.503 4.503 . 0 0 "[ ]" 1
309 1 27 LEU MD1 1 28 PHE QE 2.000 . 8.500 4.236 4.236 4.236 . 0 0 "[ ]" 1
310 1 28 PHE H 1 29 VAL H 2.000 . 2.700 2.057 2.057 2.057 . 0 0 "[ ]" 1
311 1 28 PHE HB3 1 29 VAL MG2 2.000 . 6.500 5.472 5.472 5.472 . 0 0 "[ ]" 1
312 1 28 PHE HB2 1 29 VAL MG2 2.000 . 6.500 5.410 5.410 5.410 . 0 0 "[ ]" 1
313 1 29 VAL H 1 29 VAL HB 2.000 . 3.500 3.265 3.265 3.265 . 0 0 "[ ]" 1
314 1 29 VAL H 1 29 VAL MG1 2.000 . 4.200 2.333 2.333 2.333 . 0 0 "[ ]" 1
315 1 29 VAL H 1 29 VAL MG2 2.000 . 5.700 3.928 3.928 3.928 . 0 0 "[ ]" 1
316 1 29 VAL HA 1 29 VAL HB 2.000 . 2.700 2.452 2.452 2.452 . 0 0 "[ ]" 1
317 1 29 VAL HA 1 29 VAL MG2 2.000 . 5.500 2.300 2.300 2.300 . 0 0 "[ ]" 1
318 1 29 VAL HA 1 29 VAL MG1 2.000 . 4.200 3.193 3.193 3.193 . 0 0 "[ ]" 1
319 1 29 VAL HB 1 29 VAL MG2 2.000 . 4.200 2.139 2.139 2.139 . 0 0 "[ ]" 1
320 1 29 VAL HB 1 29 VAL MG1 2.000 . 4.200 2.127 2.127 2.127 . 0 0 "[ ]" 1
321 1 28 PHE HA 1 29 VAL H 2.000 . 3.800 3.488 3.488 3.488 . 0 0 "[ ]" 1
322 1 28 PHE HB3 1 29 VAL H 2.000 . 5.000 4.069 4.069 4.069 . 0 0 "[ ]" 1
323 1 28 PHE HB2 1 29 VAL H 2.000 . 4.000 3.305 3.305 3.305 . 0 0 "[ ]" 1
324 1 25 ILE H 1 29 VAL H 2.000 . 5.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
325 1 27 LEU HA 1 29 VAL H 2.000 . 5.000 4.540 4.540 4.540 . 0 0 "[ ]" 1
326 1 29 VAL H 1 30 GLY H 2.000 . 5.000 4.463 4.463 4.463 . 0 0 "[ ]" 1
327 1 29 VAL HA 1 30 GLY H 2.000 . 2.700 2.360 2.360 2.360 . 0 0 "[ ]" 1
328 1 29 VAL HB 1 30 GLY H 2.000 . 4.000 3.730 3.730 3.730 . 0 0 "[ ]" 1
329 1 29 VAL MG1 1 30 GLY H 2.000 . 6.500 3.430 3.430 3.430 . 0 0 "[ ]" 1
330 1 29 VAL MG2 1 30 GLY H 2.000 . 4.200 1.745 1.745 1.745 0.055 1 0 "[ ]" 1
331 1 29 VAL MG2 1 30 GLY HA3 2.000 . 5.000 3.710 3.710 3.710 . 0 0 "[ ]" 1
332 1 29 VAL MG2 1 30 GLY HA2 2.000 . 5.000 3.425 3.425 3.425 . 0 0 "[ ]" 1
333 1 6 ALA HA 1 30 GLY H 2.000 . 5.000 4.711 4.711 4.711 . 0 0 "[ ]" 1
334 1 6 ALA MB 1 30 GLY H 2.000 . 7.000 3.702 3.702 3.702 . 0 0 "[ ]" 1
335 1 8 SER HA 1 30 GLY H 2.000 . 5.000 4.679 4.679 4.679 . 0 0 "[ ]" 1
336 1 9 PRO QD 1 30 GLY H 2.000 . 6.500 4.790 4.790 4.790 . 0 0 "[ ]" 1
337 1 31 PHE H 1 31 PHE HB2 2.000 . 3.200 2.841 2.841 2.841 . 0 0 "[ ]" 1
338 1 31 PHE H 1 31 PHE HD1 2.000 . 4.500 4.851 4.851 4.851 0.351 1 0 "[ ]" 1
339 1 31 PHE H 1 31 PHE HD2 2.000 . 3.000 2.856 2.856 2.856 . 0 0 "[ ]" 1
340 1 31 PHE HA 1 31 PHE HB3 2.000 . 2.700 2.376 2.376 2.376 . 0 0 "[ ]" 1
341 1 31 PHE HA 1 31 PHE HD1 2.000 . 4.500 2.729 2.729 2.729 . 0 0 "[ ]" 1
342 1 31 PHE HA 1 31 PHE HD2 2.000 . 4.500 4.102 4.102 4.102 . 0 0 "[ ]" 1
343 1 31 PHE HB3 1 31 PHE HD1 2.000 . 3.000 2.395 2.395 2.395 . 0 0 "[ ]" 1
344 1 31 PHE HB2 1 31 PHE HD2 2.000 . 3.000 2.443 2.443 2.443 . 0 0 "[ ]" 1
345 1 30 GLY HA2 1 31 PHE H 2.000 . 2.700 2.650 2.650 2.650 . 0 0 "[ ]" 1
346 1 30 GLY HA3 1 31 PHE H 2.000 . 3.500 2.628 2.628 2.628 . 0 0 "[ ]" 1
347 1 30 GLY HA3 1 31 PHE HD2 2.000 . 5.000 4.332 4.332 4.332 . 0 0 "[ ]" 1
348 1 30 GLY HA2 1 31 PHE HD2 2.000 . 4.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
349 1 31 PHE QD 1 32 CYS HB2 2.000 . 6.500 5.786 5.786 5.786 . 0 0 "[ ]" 1
350 1 29 VAL HB 1 31 PHE HD2 2.000 . 7.000 7.194 7.194 7.194 0.194 1 0 "[ ]" 1
351 1 5 GLY QA 1 31 PHE HD1 2.000 . 8.500 4.234 4.234 4.234 . 0 0 "[ ]" 1
352 1 6 ALA HA 1 31 PHE HD1 2.000 . 3.500 2.189 2.189 2.189 . 0 0 "[ ]" 1
353 1 7 CYS H 1 31 PHE HD1 2.000 . 5.000 4.009 4.009 4.009 . 0 0 "[ ]" 1
354 1 22 CYS HA 1 31 PHE H 2.000 . 5.000 4.432 4.432 4.432 . 0 0 "[ ]" 1
355 1 23 VAL HB 1 31 PHE H 2.000 . 3.500 3.399 3.399 3.399 . 0 0 "[ ]" 1
356 1 23 VAL MG1 1 31 PHE H 2.000 . 6.500 3.763 3.763 3.763 . 0 0 "[ ]" 1
357 1 23 VAL MG2 1 31 PHE H 2.000 . 6.000 4.727 4.727 4.727 . 0 0 "[ ]" 1
358 1 23 VAL MG1 1 31 PHE HD2 2.000 . 7.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
359 1 23 VAL HB 1 31 PHE HD2 2.000 . 5.000 4.275 4.275 4.275 . 0 0 "[ ]" 1
360 1 23 VAL MG2 1 31 PHE HD2 2.000 . 7.000 5.564 5.564 5.564 . 0 0 "[ ]" 1
361 1 23 VAL H 1 31 PHE HD2 2.000 . 5.000 5.098 5.098 5.098 0.098 1 0 "[ ]" 1
362 1 24 PRO HA 1 31 PHE HD2 2.000 . 7.000 4.369 4.369 4.369 . 0 0 "[ ]" 1
363 1 24 PRO HA 1 31 PHE H 2.000 . 5.000 3.323 3.323 3.323 . 0 0 "[ ]" 1
364 1 25 ILE H 1 31 PHE H 2.000 . 5.000 4.122 4.122 4.122 . 0 0 "[ ]" 1
365 1 25 ILE MG 1 31 PHE HB2 2.000 . 6.500 4.395 4.395 4.395 . 0 0 "[ ]" 1
366 1 25 ILE MD 1 31 PHE HB2 2.000 . 6.500 4.587 4.587 4.587 . 0 0 "[ ]" 1
367 1 25 ILE MG 1 31 PHE HD2 2.000 . 5.000 2.886 2.886 2.886 . 0 0 "[ ]" 1
368 1 25 ILE MD 1 31 PHE HD2 2.000 . 5.000 3.018 3.018 3.018 . 0 0 "[ ]" 1
369 1 32 CYS H 1 33 ILE H 2.000 . 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1
370 1 32 CYS H 1 32 CYS HB2 2.000 . 2.700 2.177 2.177 2.177 . 0 0 "[ ]" 1
371 1 32 CYS H 1 32 CYS HB3 2.000 . 4.200 3.508 3.508 3.508 . 0 0 "[ ]" 1
372 1 32 CYS HA 1 32 CYS HB3 2.000 . 2.700 2.610 2.610 2.610 . 0 0 "[ ]" 1
373 1 31 PHE HA 1 32 CYS H 2.000 . 2.500 2.186 2.186 2.186 . 0 0 "[ ]" 1
374 1 31 PHE HB3 1 32 CYS H 2.000 . 3.200 2.986 2.986 2.986 . 0 0 "[ ]" 1
375 1 31 PHE HB2 1 32 CYS H 2.000 . 5.000 3.904 3.904 3.904 . 0 0 "[ ]" 1
376 1 31 PHE QD 1 32 CYS H 2.000 . 6.500 4.009 4.009 4.009 . 0 0 "[ ]" 1
377 1 6 ALA HA 1 32 CYS H 2.000 . 3.500 2.954 2.954 2.954 . 0 0 "[ ]" 1
378 1 33 ILE H 1 33 ILE HB 2.000 . 4.200 3.885 3.885 3.885 . 0 0 "[ ]" 1
379 1 33 ILE H 1 33 ILE HG13 2.000 . 4.000 3.887 3.887 3.887 . 0 0 "[ ]" 1
380 1 33 ILE H 1 33 ILE HG12 2.000 . 4.500 2.377 2.377 2.377 . 0 0 "[ ]" 1
381 1 33 ILE H 1 33 ILE MG 2.000 . 5.000 3.209 3.209 3.209 . 0 0 "[ ]" 1
382 1 33 ILE H 1 33 ILE MD 2.000 . 6.500 2.306 2.306 2.306 . 0 0 "[ ]" 1
383 1 33 ILE HA 1 33 ILE HB 2.000 . 2.700 2.526 2.526 2.526 . 0 0 "[ ]" 1
384 1 33 ILE HA 1 33 ILE MG 2.000 . 4.700 2.312 2.312 2.312 . 0 0 "[ ]" 1
385 1 33 ILE HA 1 33 ILE MD 2.000 . 7.000 3.492 3.492 3.492 . 0 0 "[ ]" 1
386 1 33 ILE HB 1 33 ILE MG 2.000 . 4.500 2.149 2.149 2.149 . 0 0 "[ ]" 1
387 1 33 ILE HB 1 33 ILE MD 2.000 . 5.000 3.154 3.154 3.154 . 0 0 "[ ]" 1
388 1 32 CYS HA 1 33 ILE H 2.000 . 2.700 2.276 2.276 2.276 . 0 0 "[ ]" 1
389 1 32 CYS HB3 1 33 ILE H 2.000 . 3.000 2.878 2.878 2.878 . 0 0 "[ ]" 1
390 1 32 CYS HB2 1 33 ILE H 2.000 . 5.000 4.055 4.055 4.055 . 0 0 "[ ]" 1
391 1 22 CYS HA 1 33 ILE H 2.000 . 5.000 3.789 3.789 3.789 . 0 0 "[ ]" 1
392 1 23 VAL MG2 1 33 ILE H 2.000 . 6.500 4.766 4.766 4.766 . 0 0 "[ ]" 1
393 1 34 HIS H 1 34 HIS HB3 2.000 . 3.500 3.145 3.145 3.145 . 0 0 "[ ]" 1
394 1 34 HIS H 1 34 HIS HB2 2.000 . 4.200 3.869 3.869 3.869 . 0 0 "[ ]" 1
395 1 34 HIS HA 1 34 HIS HB3 2.000 . 2.700 2.497 2.497 2.497 . 0 0 "[ ]" 1
396 1 34 HIS HA 1 34 HIS HB2 2.000 . 2.700 2.435 2.435 2.435 . 0 0 "[ ]" 1
397 1 34 HIS HA 1 34 HIS HD2 2.000 . 4.500 4.110 4.110 4.110 . 0 0 "[ ]" 1
398 1 34 HIS HB3 1 34 HIS HD2 2.000 . 4.000 3.211 3.211 3.211 . 0 0 "[ ]" 1
399 1 34 HIS HB2 1 34 HIS HD2 2.000 . 4.000 3.974 3.974 3.974 . 0 0 "[ ]" 1
400 1 33 ILE HA 1 34 HIS H 2.000 . 2.700 2.273 2.273 2.273 . 0 0 "[ ]" 1
401 1 33 ILE HB 1 34 HIS H 2.000 . 3.200 2.778 2.778 2.778 . 0 0 "[ ]" 1
402 1 33 ILE HG13 1 34 HIS H 2.000 . 4.500 4.696 4.696 4.696 0.196 1 0 "[ ]" 1
403 1 33 ILE HG12 1 34 HIS H 2.000 . 5.000 4.138 4.138 4.138 . 0 0 "[ ]" 1
404 1 33 ILE MG 1 34 HIS H 2.000 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
405 1 33 ILE MD 1 34 HIS H 2.000 . 7.000 4.855 4.855 4.855 . 0 0 "[ ]" 1
406 1 34 HIS H 1 35 PRO HD3 2.000 . 4.500 3.477 3.477 3.477 . 0 0 "[ ]" 1
407 1 34 HIS H 1 35 PRO HD2 2.000 . 5.000 4.242 4.242 4.242 . 0 0 "[ ]" 1
408 1 34 HIS HD2 1 35 PRO HD3 2.000 . 5.000 5.089 5.089 5.089 0.089 1 0 "[ ]" 1
409 1 34 HIS HD2 1 35 PRO HD2 2.000 . 5.500 5.599 5.599 5.599 0.099 1 0 "[ ]" 1
410 1 4 ASN QB 1 34 HIS H 2.000 . 6.500 5.324 5.324 5.324 . 0 0 "[ ]" 1
411 1 3 CYS HB2 1 34 HIS HD2 2.000 . 5.000 5.046 5.046 5.046 0.046 1 0 "[ ]" 1
412 1 4 ASN QB 1 34 HIS HD2 2.000 . 6.500 4.467 4.467 4.467 . 0 0 "[ ]" 1
413 1 34 HIS HA 1 35 PRO HD3 2.000 . 3.500 2.504 2.504 2.504 . 0 0 "[ ]" 1
414 1 34 HIS HA 1 35 PRO HD2 2.000 . 3.500 1.839 1.839 1.839 . 0 0 "[ ]" 1
415 1 36 THR H 1 36 THR MG 2.000 . 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
416 1 35 PRO HA 1 36 THR H 2.000 . 2.500 2.547 2.547 2.547 0.047 1 0 "[ ]" 1
417 1 35 PRO HB3 1 36 THR H 2.000 . 5.000 3.482 3.482 3.482 . 0 0 "[ ]" 1
418 1 35 PRO HG3 1 36 THR H 2.000 . 5.000 5.053 5.053 5.053 0.053 1 0 "[ ]" 1
419 1 36 THR HA 1 37 GLY QA 2.000 . 6.500 3.957 3.957 3.957 . 0 0 "[ ]" 1
420 1 36 THR HA 1 37 GLY H 2.000 . 2.500 2.319 2.319 2.319 . 0 0 "[ ]" 1
421 1 36 THR HB 1 37 GLY H 2.000 . 6.500 3.237 3.237 3.237 . 0 0 "[ ]" 1
422 1 36 THR MG 1 37 GLY H 2.000 . 6.500 2.570 2.570 2.570 . 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 3
_Distance_constraint_stats_list.Viol_total 0.392
_Distance_constraint_stats_list.Viol_max 0.162
_Distance_constraint_stats_list.Viol_rms 0.0552
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0245
_Distance_constraint_stats_list.Viol_average_violations_only 0.1307
_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 CYS 0.162 0.162 1 0 "[ ]"
1 5 GLY 0.000 0.000 . 0 "[ ]"
1 7 CYS 0.000 0.000 . 0 "[ ]"
1 21 ARG 0.091 0.091 1 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 25 ILE 0.139 0.139 1 0 "[ ]"
1 29 VAL 0.139 0.139 1 0 "[ ]"
1 30 GLY 0.000 0.000 . 0 "[ ]"
1 31 PHE 0.000 0.000 . 0 "[ ]"
1 32 CYS 0.000 0.000 . 0 "[ ]"
1 33 ILE 0.091 0.091 1 0 "[ ]"
1 34 HIS 0.162 0.162 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 21 ARG N 1 33 ILE O 3.300 2.500 3.500 3.384 3.384 3.384 . 0 0 "[ ]" 2
2 1 21 ARG H 1 33 ILE O 2.300 . 2.500 2.495 2.495 2.495 . 0 0 "[ ]" 2
3 1 21 ARG O 1 33 ILE N 3.300 2.500 3.500 3.400 3.400 3.400 . 0 0 "[ ]" 2
4 1 21 ARG O 1 33 ILE H 2.300 . 2.500 2.591 2.591 2.591 0.091 1 0 "[ ]" 2
5 1 23 VAL N 1 31 PHE O 3.300 2.500 3.500 2.886 2.886 2.886 . 0 0 "[ ]" 2
6 1 23 VAL H 1 31 PHE O 2.300 . 2.500 1.915 1.915 1.915 . 0 0 "[ ]" 2
7 1 25 ILE N 1 29 VAL O 3.300 2.500 3.500 3.325 3.325 3.325 . 0 0 "[ ]" 2
8 1 25 ILE H 1 29 VAL O 2.300 . 2.500 2.639 2.639 2.639 0.139 1 0 "[ ]" 2
9 1 7 CYS N 1 30 GLY O 3.300 2.500 3.500 2.981 2.981 2.981 . 0 0 "[ ]" 2
10 1 7 CYS H 1 30 GLY O 2.300 . 2.500 2.060 2.060 2.060 . 0 0 "[ ]" 2
11 1 5 GLY O 1 32 CYS N 3.300 2.500 3.500 2.855 2.855 2.855 . 0 0 "[ ]" 2
12 1 5 GLY O 1 32 CYS H 2.300 . 2.500 2.038 2.038 2.038 . 0 0 "[ ]" 2
13 1 3 CYS O 1 34 HIS N 3.300 2.500 3.500 2.759 2.759 2.759 . 0 0 "[ ]" 2
14 1 3 CYS O 1 34 HIS H 2.300 . 2.500 2.662 2.662 2.662 0.162 1 0 "[ ]" 2
15 1 23 VAL O 1 31 PHE N 3.300 2.500 3.500 3.079 3.079 3.079 . 0 0 "[ ]" 2
16 1 23 VAL O 1 31 PHE H 2.300 . 2.500 2.219 2.219 2.219 . 0 0 "[ ]" 2
stop_
save_
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