NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487981 |
2rr2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rr2
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 337
_Distance_constraint_stats_list.Viol_count 261
_Distance_constraint_stats_list.Viol_total 192.718
_Distance_constraint_stats_list.Viol_max 0.255
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0369
_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 ASP 0.012 0.010 8 0 "[ . 1 . 2]"
1 2 VAL 0.012 0.010 8 0 "[ . 1 . 2]"
1 3 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.005 0.004 13 0 "[ . 1 . 2]"
1 5 CYS 0.200 0.103 7 0 "[ . 1 . 2]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 0.474 0.054 7 0 "[ . 1 . 2]"
1 8 ASN 0.404 0.054 7 0 "[ . 1 . 2]"
1 9 PRO 0.037 0.011 20 0 "[ . 1 . 2]"
1 10 CYS 2.703 0.079 12 0 "[ . 1 . 2]"
1 11 GLN 2.890 0.114 9 0 "[ . 1 . 2]"
1 12 ASN 2.946 0.114 9 0 "[ . 1 . 2]"
1 13 ASP 0.131 0.032 9 0 "[ . 1 . 2]"
1 14 ALA 1.011 0.078 15 0 "[ . 1 . 2]"
1 15 THR 0.274 0.031 2 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLN 0.045 0.045 20 0 "[ . 1 . 2]"
1 20 ILE 0.398 0.080 17 0 "[ . 1 . 2]"
1 21 GLY 0.017 0.017 20 0 "[ . 1 . 2]"
1 22 GLU 0.015 0.012 2 0 "[ . 1 . 2]"
1 23 PHE 0.012 0.012 2 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 11 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.033 0.033 8 0 "[ . 1 . 2]"
1 28 MET 0.363 0.033 11 0 "[ . 1 . 2]"
1 29 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.045 0.035 11 0 "[ . 1 . 2]"
1 31 TYR 0.269 0.083 7 0 "[ . 1 . 2]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.010 0.007 20 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 TYR 2.530 0.255 9 0 "[ . 1 . 2]"
1 36 CYS 0.434 0.033 11 0 "[ . 1 . 2]"
1 37 GLU 0.331 0.039 8 0 "[ . 1 . 2]"
1 38 ILE 0.033 0.023 20 0 "[ . 1 . 2]"
2 1 . 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP HA 1 2 VAL H 3.000 . 3.500 2.619 2.139 3.510 0.010 8 0 "[ . 1 . 2]" 1
2 1 2 VAL HA 1 3 ASN H 2.400 . 2.600 2.251 2.141 2.484 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 2 VAL HB 4.000 . 6.000 3.389 2.617 3.806 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 2 VAL QG 4.000 . 6.000 2.169 1.914 2.803 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL HA 1 2 VAL QG 2.400 . 2.900 2.152 2.052 2.235 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN HB3 1 5 CYS H 4.000 . 6.000 4.343 2.357 5.847 . 0 0 "[ . 1 . 2]" 1
7 1 3 ASN H 1 3 ASN HD22 4.000 . 6.000 5.492 3.860 5.997 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASN H 1 3 ASN QB 3.000 . 3.500 2.526 2.049 3.164 . 0 0 "[ . 1 . 2]" 1
9 1 3 ASN QB 1 3 ASN HD21 2.400 . 2.900 2.161 2.089 2.380 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLU H 1 4 GLU HB3 4.000 . 6.000 3.135 2.684 3.976 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU H 1 4 GLU HG2 4.000 . 5.000 4.566 2.222 5.004 0.004 13 0 "[ . 1 . 2]" 1
12 1 4 GLU HG3 1 23 PHE QE 4.000 . 6.000 4.385 2.593 5.611 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU HG2 1 23 PHE QE 4.000 . 6.000 4.003 2.489 5.324 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLU H 1 5 CYS H 4.000 . 6.000 2.414 1.919 3.066 . 0 0 "[ . 1 . 2]" 1
15 1 5 CYS HB2 1 7 SER H 4.000 . 6.000 5.862 4.037 6.015 0.015 18 0 "[ . 1 . 2]" 1
16 1 5 CYS HA 1 6 ILE H 3.000 . 3.500 2.645 2.146 3.361 . 0 0 "[ . 1 . 2]" 1
17 1 5 CYS HA 1 7 SER H 4.000 . 6.000 3.790 3.565 4.156 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS H 1 5 CYS HB3 4.000 . 6.000 2.785 2.498 3.355 . 0 0 "[ . 1 . 2]" 1
19 1 5 CYS HB3 1 6 ILE H 4.000 . 6.000 4.236 3.737 4.504 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 5 CYS HB2 3.000 . 3.500 2.889 2.231 3.603 0.103 7 0 "[ . 1 . 2]" 1
21 1 4 GLU HG3 1 5 CYS H 4.000 . 6.000 4.740 3.551 5.590 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 6 ILE H 4.000 . 6.000 3.173 2.224 4.467 . 0 0 "[ . 1 . 2]" 1
23 1 6 ILE HA 1 8 ASN H 4.000 . 6.000 4.879 4.437 5.713 . 0 0 "[ . 1 . 2]" 1
24 1 6 ILE HA 1 7 SER H 4.000 . 6.000 3.510 3.464 3.561 . 0 0 "[ . 1 . 2]" 1
25 1 6 ILE H 1 6 ILE HB 2.400 . 2.900 2.628 2.607 2.679 . 0 0 "[ . 1 . 2]" 1
26 1 6 ILE H 1 6 ILE MD 4.000 . 6.000 3.078 1.972 3.561 . 0 0 "[ . 1 . 2]" 1
27 1 6 ILE H 1 6 ILE QG 4.000 . 6.000 2.347 2.146 2.903 . 0 0 "[ . 1 . 2]" 1
28 1 6 ILE QG 1 7 SER H 4.000 . 6.000 3.960 3.700 4.281 . 0 0 "[ . 1 . 2]" 1
29 1 6 ILE HA 1 6 ILE MD 4.000 . 6.000 3.227 1.974 3.934 . 0 0 "[ . 1 . 2]" 1
30 1 6 ILE H 1 6 ILE MG 4.000 . 6.000 3.818 3.806 3.858 . 0 0 "[ . 1 . 2]" 1
31 1 6 ILE HA 1 6 ILE MG 2.400 . 2.900 2.297 2.192 2.380 . 0 0 "[ . 1 . 2]" 1
32 1 6 ILE HB 1 7 SER H 3.000 . 3.500 2.723 2.338 2.989 . 0 0 "[ . 1 . 2]" 1
33 1 6 ILE MG 1 7 SER H 4.000 . 6.000 3.722 3.488 3.877 . 0 0 "[ . 1 . 2]" 1
34 1 6 ILE MG 1 7 SER QB 4.000 . 6.000 3.406 2.915 3.878 . 0 0 "[ . 1 . 2]" 1
35 1 6 ILE H 1 7 SER H 4.000 . 5.000 2.238 1.991 2.415 . 0 0 "[ . 1 . 2]" 1
36 1 7 SER H 1 8 ASN H 4.000 . 5.000 3.181 2.719 4.056 . 0 0 "[ . 1 . 2]" 1
37 1 7 SER HA 1 8 ASN H 2.400 . 2.600 2.486 2.149 2.654 0.054 7 0 "[ . 1 . 2]" 1
38 1 7 SER H 1 7 SER QB 2.400 . 2.900 2.636 2.458 2.733 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS HB3 1 7 SER H 4.000 . 6.000 5.751 5.459 6.005 0.005 19 0 "[ . 1 . 2]" 1
40 1 8 ASN HA 1 10 CYS H 4.000 . 6.000 3.808 3.467 4.039 . 0 0 "[ . 1 . 2]" 1
41 1 8 ASN HB3 1 10 CYS H 4.000 . 6.000 4.016 2.998 4.872 . 0 0 "[ . 1 . 2]" 1
42 1 8 ASN H 1 10 CYS H 4.000 . 6.000 5.838 5.436 6.018 0.018 20 0 "[ . 1 . 2]" 1
43 1 7 SER QB 1 8 ASN H 4.000 . 6.000 3.965 3.892 4.037 . 0 0 "[ . 1 . 2]" 1
44 1 8 ASN HA 1 9 PRO HD3 3.000 . 3.500 2.479 2.136 2.664 . 0 0 "[ . 1 . 2]" 1
45 1 8 ASN HA 1 9 PRO HD2 4.000 . 5.000 2.035 1.954 2.357 . 0 0 "[ . 1 . 2]" 1
46 1 8 ASN H 1 8 ASN HB3 4.000 . 5.000 3.476 2.529 4.090 . 0 0 "[ . 1 . 2]" 1
47 1 8 ASN HB3 1 8 ASN HD22 4.000 . 6.000 3.671 3.434 4.097 . 0 0 "[ . 1 . 2]" 1
48 1 8 ASN H 1 8 ASN HB2 4.000 . 6.000 3.045 2.120 3.632 . 0 0 "[ . 1 . 2]" 1
49 1 8 ASN HB2 1 8 ASN HD22 4.000 . 6.000 3.736 3.443 4.085 . 0 0 "[ . 1 . 2]" 1
50 1 9 PRO HA 1 10 CYS H 4.000 . 6.000 3.535 3.486 3.565 . 0 0 "[ . 1 . 2]" 1
51 1 9 PRO HB3 1 35 TYR QD 4.000 . 6.000 4.172 3.275 4.894 . 0 0 "[ . 1 . 2]" 1
52 1 9 PRO HB3 1 35 TYR QE 4.000 . 6.000 4.268 3.428 5.092 . 0 0 "[ . 1 . 2]" 1
53 1 9 PRO HB2 1 35 TYR QD 4.000 . 6.000 2.879 2.065 3.636 . 0 0 "[ . 1 . 2]" 1
54 1 9 PRO HB2 1 35 TYR QE 4.000 . 6.000 3.695 3.117 4.333 . 0 0 "[ . 1 . 2]" 1
55 1 8 ASN H 1 9 PRO HD3 4.000 . 5.000 3.976 3.133 4.809 . 0 0 "[ . 1 . 2]" 1
56 1 9 PRO HD3 1 10 CYS H 4.000 . 6.000 3.892 3.704 4.129 . 0 0 "[ . 1 . 2]" 1
57 1 8 ASN H 1 9 PRO HD2 4.000 . 6.000 4.328 3.715 5.021 . 0 0 "[ . 1 . 2]" 1
58 1 9 PRO HD2 1 10 CYS H 4.000 . 6.000 2.748 2.425 2.930 . 0 0 "[ . 1 . 2]" 1
59 1 9 PRO HG3 1 35 TYR QE 4.000 . 6.000 4.533 3.669 5.226 . 0 0 "[ . 1 . 2]" 1
60 1 9 PRO HG2 1 10 CYS H 4.000 . 6.000 2.446 2.028 4.312 . 0 0 "[ . 1 . 2]" 1
61 1 9 PRO HG2 1 23 PHE QE 4.000 . 6.000 3.221 2.175 4.130 . 0 0 "[ . 1 . 2]" 1
62 1 9 PRO HG2 1 35 TYR QD 4.000 . 5.000 3.666 2.553 4.452 . 0 0 "[ . 1 . 2]" 1
63 1 9 PRO HG2 1 35 TYR QE 4.000 . 6.000 4.689 4.022 5.358 . 0 0 "[ . 1 . 2]" 1
64 1 9 PRO HG3 1 23 PHE QD 4.000 . 6.000 3.599 2.671 4.939 . 0 0 "[ . 1 . 2]" 1
65 1 9 PRO HD3 1 23 PHE QD 4.000 . 6.000 4.938 4.278 5.640 . 0 0 "[ . 1 . 2]" 1
66 1 9 PRO HD3 1 23 PHE QE 4.000 . 6.000 4.128 2.808 5.017 . 0 0 "[ . 1 . 2]" 1
67 1 9 PRO HB2 1 23 PHE HZ 4.000 . 6.000 3.398 2.245 4.599 . 0 0 "[ . 1 . 2]" 1
68 1 9 PRO HG2 1 23 PHE HZ 4.000 . 6.000 4.223 1.993 5.724 . 0 0 "[ . 1 . 2]" 1
69 1 7 SER H 1 9 PRO HD2 4.000 . 6.000 5.818 5.180 6.011 0.011 20 0 "[ . 1 . 2]" 1
70 1 9 PRO HG3 1 10 CYS H 4.000 . 6.000 3.883 3.640 4.669 . 0 0 "[ . 1 . 2]" 1
71 1 9 PRO HB2 1 10 CYS H 4.000 . 6.000 3.150 2.580 3.455 . 0 0 "[ . 1 . 2]" 1
72 1 9 PRO HB3 1 10 CYS H 4.000 . 6.000 4.068 3.940 4.230 . 0 0 "[ . 1 . 2]" 1
73 1 10 CYS HB3 1 14 ALA H 4.000 . 6.000 3.699 3.082 3.936 . 0 0 "[ . 1 . 2]" 1
74 1 10 CYS HB2 1 14 ALA H . . 3.500 3.537 3.502 3.578 0.078 15 0 "[ . 1 . 2]" 1
75 1 10 CYS H 1 35 TYR HB3 3.000 . 3.500 3.513 3.219 3.550 0.050 16 0 "[ . 1 . 2]" 1
76 1 10 CYS HA 1 11 GLN H 2.400 . 2.600 2.186 2.150 2.255 . 0 0 "[ . 1 . 2]" 1
77 1 10 CYS HA 1 11 GLN QG 4.000 . 6.000 3.618 3.400 3.963 . 0 0 "[ . 1 . 2]" 1
78 1 10 CYS HA 1 35 TYR QD 4.000 . 6.000 4.021 3.825 4.296 . 0 0 "[ . 1 . 2]" 1
79 1 10 CYS H 1 10 CYS HB3 3.000 . 3.500 3.562 3.550 3.579 0.079 12 0 "[ . 1 . 2]" 1
80 1 10 CYS H 1 10 CYS HB2 4.000 . 5.000 2.577 2.324 2.891 . 0 0 "[ . 1 . 2]" 1
81 1 10 CYS HB2 1 11 GLN H 4.000 . 6.000 4.078 3.902 4.223 . 0 0 "[ . 1 . 2]" 1
82 1 10 CYS H 1 11 GLN H 4.000 . 6.000 4.570 4.507 4.623 . 0 0 "[ . 1 . 2]" 1
83 1 11 GLN H 1 14 ALA MB 4.000 . 6.000 4.845 4.610 4.932 . 0 0 "[ . 1 . 2]" 1
84 1 10 CYS QB 1 11 GLN H 4.000 . 6.000 3.086 2.833 3.274 . 0 0 "[ . 1 . 2]" 1
85 1 11 GLN H 1 35 TYR QD 4.000 . 6.000 5.249 4.664 5.586 . 0 0 "[ . 1 . 2]" 1
86 1 11 GLN HA 1 12 ASN H 2.400 . 2.600 2.684 2.615 2.714 0.114 9 0 "[ . 1 . 2]" 1
87 1 11 GLN HB3 1 12 ASN HD22 4.000 . 6.000 5.317 4.888 6.013 0.013 9 0 "[ . 1 . 2]" 1
88 1 11 GLN H 1 11 GLN HB3 4.000 . 5.000 3.639 2.781 3.764 . 0 0 "[ . 1 . 2]" 1
89 1 11 GLN HB3 1 37 GLU HA 4.000 . 6.000 5.561 4.824 6.015 0.015 5 0 "[ . 1 . 2]" 1
90 1 11 GLN HB2 1 12 ASN H 4.000 . 6.000 4.254 4.204 4.435 . 0 0 "[ . 1 . 2]" 1
91 1 11 GLN HB2 1 12 ASN HD21 4.000 . 6.000 3.702 3.149 5.534 . 0 0 "[ . 1 . 2]" 1
92 1 11 GLN HB2 1 37 GLU HA 4.000 . 6.000 4.151 3.505 5.889 . 0 0 "[ . 1 . 2]" 1
93 1 11 GLN H 1 11 GLN QG 4.000 . 5.000 2.462 2.174 2.950 . 0 0 "[ . 1 . 2]" 1
94 1 11 GLN QG 1 12 ASN H 4.000 . 6.000 4.443 3.881 4.615 . 0 0 "[ . 1 . 2]" 1
95 1 11 GLN QG 1 35 TYR HB3 4.000 . 6.000 4.199 3.312 4.905 . 0 0 "[ . 1 . 2]" 1
96 1 11 GLN QG 1 37 GLU HA 4.000 . 6.000 5.102 3.264 5.380 . 0 0 "[ . 1 . 2]" 1
97 1 12 ASN H 1 12 ASN HD22 4.000 . 6.000 5.142 5.019 5.628 . 0 0 "[ . 1 . 2]" 1
98 1 12 ASN HA 1 13 ASP H 3.000 . 3.500 2.908 2.791 3.510 0.010 8 0 "[ . 1 . 2]" 1
99 1 12 ASN H 1 12 ASN HB2 2.400 . 2.900 2.769 2.749 2.955 0.055 17 0 "[ . 1 . 2]" 1
100 1 12 ASN HB3 1 12 ASN HD22 4.000 . 5.000 3.995 3.441 4.082 . 0 0 "[ . 1 . 2]" 1
101 1 12 ASN HB3 1 31 TYR QD 4.000 . 6.000 5.334 4.635 5.683 . 0 0 "[ . 1 . 2]" 1
102 1 12 ASN HB3 1 31 TYR QE 4.000 . 6.000 4.574 3.717 5.100 . 0 0 "[ . 1 . 2]" 1
103 1 12 ASN HB2 1 31 TYR QD 4.000 . 6.000 5.190 4.274 5.578 . 0 0 "[ . 1 . 2]" 1
104 1 12 ASN HB2 1 31 TYR QE 4.000 . 6.000 4.477 3.443 4.895 . 0 0 "[ . 1 . 2]" 1
105 1 12 ASN HB2 1 12 ASN HD22 4.000 . 5.000 3.500 3.441 3.982 . 0 0 "[ . 1 . 2]" 1
106 1 12 ASN HD21 1 31 TYR QE 4.000 . 6.000 3.444 2.679 4.031 . 0 0 "[ . 1 . 2]" 1
107 1 12 ASN H 1 13 ASP H 4.000 . 5.000 4.146 3.093 4.291 . 0 0 "[ . 1 . 2]" 1
108 1 11 GLN HA 1 12 ASN HB3 4.000 . 6.000 6.056 6.029 6.066 0.066 9 0 "[ . 1 . 2]" 1
109 1 13 ASP H 1 13 ASP HB3 4.000 . 6.000 3.283 2.811 3.700 . 0 0 "[ . 1 . 2]" 1
110 1 13 ASP H 1 13 ASP HB2 4.000 . 6.000 2.534 2.186 3.640 . 0 0 "[ . 1 . 2]" 1
111 1 13 ASP H 1 14 ALA H 3.000 . 3.500 2.953 2.006 3.212 . 0 0 "[ . 1 . 2]" 1
112 1 13 ASP HA 1 14 ALA H 4.000 . 5.000 2.860 2.756 3.001 . 0 0 "[ . 1 . 2]" 1
113 1 13 ASP HB3 1 14 ALA H 4.000 . 6.000 4.334 4.034 4.665 . 0 0 "[ . 1 . 2]" 1
114 1 10 CYS HB3 1 13 ASP H 4.000 . 6.000 5.576 4.040 6.032 0.032 9 0 "[ . 1 . 2]" 1
115 1 14 ALA H 1 15 THR H 4.000 . 6.000 4.497 4.464 4.548 . 0 0 "[ . 1 . 2]" 1
116 1 14 ALA HA 1 15 THR H 2.400 . 2.600 2.609 2.560 2.631 0.031 2 0 "[ . 1 . 2]" 1
117 1 10 CYS HB3 1 14 ALA MB 2.400 . 2.900 2.221 1.957 2.327 . 0 0 "[ . 1 . 2]" 1
118 1 10 CYS HB2 1 14 ALA MB 3.000 . 3.500 2.138 1.910 2.517 . 0 0 "[ . 1 . 2]" 1
119 1 13 ASP H 1 14 ALA MB 4.000 . 6.000 4.187 3.357 4.384 . 0 0 "[ . 1 . 2]" 1
120 1 14 ALA H 1 14 ALA MB 2.400 . 2.600 2.085 2.000 2.208 . 0 0 "[ . 1 . 2]" 1
121 1 14 ALA MB 1 15 THR H 2.400 . 2.900 2.085 1.961 2.324 . 0 0 "[ . 1 . 2]" 1
122 1 14 ALA MB 1 28 MET H 4.000 . 6.000 4.153 3.809 4.604 . 0 0 "[ . 1 . 2]" 1
123 1 14 ALA MB 1 36 CYS HB3 4.000 . 5.000 3.790 2.931 4.048 . 0 0 "[ . 1 . 2]" 1
124 1 14 ALA MB 1 36 CYS HB2 4.000 . 5.000 3.180 2.602 3.733 . 0 0 "[ . 1 . 2]" 1
125 1 15 THR HA 1 15 THR MG 3.000 . 3.500 2.492 2.405 2.556 . 0 0 "[ . 1 . 2]" 1
126 1 15 THR HA 1 16 CYS H 2.400 . 2.900 2.267 2.159 2.379 . 0 0 "[ . 1 . 2]" 1
127 1 15 THR H 1 15 THR HB 2.400 . 2.900 2.559 2.484 2.641 . 0 0 "[ . 1 . 2]" 1
128 1 15 THR H 1 15 THR MG 4.000 . 5.000 3.823 3.783 3.856 . 0 0 "[ . 1 . 2]" 1
129 1 15 THR HB 1 16 CYS H 4.000 . 6.000 3.981 3.761 4.250 . 0 0 "[ . 1 . 2]" 1
130 1 15 THR H 1 26 ILE H 4.000 . 6.000 2.885 2.374 3.613 . 0 0 "[ . 1 . 2]" 1
131 1 15 THR HB 1 26 ILE MD 4.000 . 6.000 3.637 1.964 4.343 . 0 0 "[ . 1 . 2]" 1
132 1 15 THR H 1 16 CYS H 4.000 . 6.000 4.451 4.296 4.514 . 0 0 "[ . 1 . 2]" 1
133 1 15 THR MG 1 16 CYS H 3.000 . 3.500 2.139 1.906 2.738 . 0 0 "[ . 1 . 2]" 1
134 1 16 CYS H 1 16 CYS HB2 4.000 . 5.000 2.834 2.478 3.672 . 0 0 "[ . 1 . 2]" 1
135 1 16 CYS HA 1 17 LEU HB3 4.000 . 6.000 5.068 4.604 5.580 . 0 0 "[ . 1 . 2]" 1
136 1 16 CYS H 1 16 CYS HB3 3.000 . 3.500 2.592 2.405 2.773 . 0 0 "[ . 1 . 2]" 1
137 1 16 CYS HA 1 17 LEU H 2.400 . 2.600 2.183 2.128 2.322 . 0 0 "[ . 1 . 2]" 1
138 1 16 CYS HB2 1 17 LEU H 4.000 . 6.000 4.106 3.232 4.555 . 0 0 "[ . 1 . 2]" 1
139 1 17 LEU H 1 17 LEU HB3 4.000 . 5.000 3.255 2.976 3.518 . 0 0 "[ . 1 . 2]" 1
140 1 17 LEU H 1 17 LEU HG 4.000 . 6.000 4.534 2.365 5.193 . 0 0 "[ . 1 . 2]" 1
141 1 17 LEU H 1 25 CYS HA 4.000 . 6.000 3.346 2.690 3.835 . 0 0 "[ . 1 . 2]" 1
142 1 17 LEU QB 1 18 ASP H 4.000 . 5.000 3.940 3.703 4.014 . 0 0 "[ . 1 . 2]" 1
143 1 17 LEU H 1 24 GLN H 4.000 . 6.000 3.852 2.818 4.284 . 0 0 "[ . 1 . 2]" 1
144 1 18 ASP HA 1 19 GLN H 2.400 . 2.600 2.277 2.141 2.493 . 0 0 "[ . 1 . 2]" 1
145 1 18 ASP H 1 18 ASP HB3 3.000 . 3.500 2.843 2.603 3.396 . 0 0 "[ . 1 . 2]" 1
146 1 18 ASP HB3 1 19 GLN H 4.000 . 6.000 4.086 3.704 4.547 . 0 0 "[ . 1 . 2]" 1
147 1 18 ASP HB3 1 23 PHE QE 4.000 . 6.000 5.057 3.974 5.575 . 0 0 "[ . 1 . 2]" 1
148 1 18 ASP HB2 1 23 PHE QE 4.000 . 6.000 5.382 4.128 5.704 . 0 0 "[ . 1 . 2]" 1
149 1 18 ASP HB2 1 19 GLN H 4.000 . 6.000 3.140 2.300 4.643 . 0 0 "[ . 1 . 2]" 1
150 1 18 ASP H 1 18 ASP HB2 4.000 . 5.000 3.646 3.235 3.925 . 0 0 "[ . 1 . 2]" 1
151 1 18 ASP HA 1 24 GLN H 4.000 . 6.000 2.821 1.964 4.004 . 0 0 "[ . 1 . 2]" 1
152 1 19 GLN HA 1 19 GLN HG2 4.000 . 5.000 2.862 2.143 3.799 . 0 0 "[ . 1 . 2]" 1
153 1 19 GLN HA 1 19 GLN HG3 4.000 . 5.000 2.981 2.265 4.194 . 0 0 "[ . 1 . 2]" 1
154 1 19 GLN HA 1 20 ILE H 2.400 . 2.900 2.652 2.333 2.945 0.045 20 0 "[ . 1 . 2]" 1
155 1 19 GLN QB 1 20 ILE H 4.000 . 6.000 2.601 1.929 4.042 . 0 0 "[ . 1 . 2]" 1
156 1 19 GLN H 1 19 GLN HG3 4.000 . 6.000 3.859 2.755 4.857 . 0 0 "[ . 1 . 2]" 1
157 1 19 GLN HE22 1 19 GLN HG3 4.000 . 6.000 3.815 3.439 4.101 . 0 0 "[ . 1 . 2]" 1
158 1 19 GLN H 1 22 GLU H 4.000 . 6.000 4.766 2.894 5.887 . 0 0 "[ . 1 . 2]" 1
159 1 19 GLN HG3 1 20 ILE H 4.000 . 6.000 4.268 2.675 5.552 . 0 0 "[ . 1 . 2]" 1
160 1 20 ILE H 1 20 ILE QG 4.000 . 5.000 2.990 1.858 4.186 . 0 0 "[ . 1 . 2]" 1
161 1 20 ILE HA 1 21 GLY H 2.400 . 2.900 2.281 2.145 2.917 0.017 20 0 "[ . 1 . 2]" 1
162 1 20 ILE H 1 20 ILE HB 3.000 . 3.500 2.942 2.441 3.580 0.080 17 0 "[ . 1 . 2]" 1
163 1 20 ILE H 1 20 ILE MG 4.000 . 5.000 3.060 2.000 4.003 . 0 0 "[ . 1 . 2]" 1
164 1 20 ILE H 1 20 ILE HG13 4.000 . 6.000 3.492 1.867 4.640 . 0 0 "[ . 1 . 2]" 1
165 1 20 ILE H 1 20 ILE HG12 4.000 . 6.000 3.725 1.969 4.762 . 0 0 "[ . 1 . 2]" 1
166 1 20 ILE HB 1 21 GLY H 4.000 . 6.000 4.323 3.786 4.659 . 0 0 "[ . 1 . 2]" 1
167 1 21 GLY HA3 1 22 GLU H 4.000 . 6.000 2.483 2.142 3.480 . 0 0 "[ . 1 . 2]" 1
168 1 21 GLY H 1 22 GLU H 4.000 . 5.000 3.672 2.178 4.430 . 0 0 "[ . 1 . 2]" 1
169 1 22 GLU HA 1 22 GLU HG3 3.000 . 3.500 2.515 2.046 3.502 0.002 10 0 "[ . 1 . 2]" 1
170 1 22 GLU HA 1 23 PHE H 2.400 . 2.600 2.282 2.139 2.612 0.012 2 0 "[ . 1 . 2]" 1
171 1 22 GLU H 1 22 GLU QG 4.000 . 6.000 3.578 2.650 4.224 . 0 0 "[ . 1 . 2]" 1
172 1 22 GLU H 1 22 GLU HB3 4.000 . 6.000 3.358 2.921 3.662 . 0 0 "[ . 1 . 2]" 1
173 1 22 GLU HB3 1 23 PHE H 4.000 . 6.000 3.173 2.136 4.134 . 0 0 "[ . 1 . 2]" 1
174 1 22 GLU QG 1 23 PHE H 4.000 . 6.000 3.323 1.979 3.978 . 0 0 "[ . 1 . 2]" 1
175 1 22 GLU H 1 22 GLU HG3 4.000 . 5.000 3.820 2.702 4.641 . 0 0 "[ . 1 . 2]" 1
176 1 22 GLU HB3 1 24 GLN HE22 4.000 . 6.000 5.037 3.025 6.000 0.000 11 0 "[ . 1 . 2]" 1
177 1 19 GLN H 1 23 PHE HA 4.000 . 6.000 3.244 1.985 5.893 . 0 0 "[ . 1 . 2]" 1
178 1 23 PHE HA 1 23 PHE QD 4.000 . 6.000 3.401 2.309 3.728 . 0 0 "[ . 1 . 2]" 1
179 1 23 PHE HA 1 24 GLN H 3.000 . 3.500 2.390 2.144 2.688 . 0 0 "[ . 1 . 2]" 1
180 1 23 PHE H 1 23 PHE HB3 4.000 . 6.000 2.855 2.424 3.263 . 0 0 "[ . 1 . 2]" 1
181 1 23 PHE HB3 1 23 PHE QE 4.000 . 5.000 4.410 4.369 4.442 . 0 0 "[ . 1 . 2]" 1
182 1 23 PHE H 1 23 PHE HB2 4.000 . 5.000 3.517 2.551 3.831 . 0 0 "[ . 1 . 2]" 1
183 1 23 PHE HB2 1 23 PHE QE 4.000 . 5.000 4.399 4.373 4.476 . 0 0 "[ . 1 . 2]" 1
184 1 23 PHE QE 1 24 GLN H 4.000 . 6.000 5.002 3.980 5.426 . 0 0 "[ . 1 . 2]" 1
185 1 23 PHE HB3 1 24 GLN H 4.000 . 5.000 3.908 3.535 4.452 . 0 0 "[ . 1 . 2]" 1
186 1 23 PHE QE 1 24 GLN HA 4.000 . 6.000 4.682 4.131 5.187 . 0 0 "[ . 1 . 2]" 1
187 1 9 PRO HB3 1 23 PHE QD 4.000 . 6.000 4.989 4.321 5.684 . 0 0 "[ . 1 . 2]" 1
188 1 9 PRO HB3 1 23 PHE QE 4.000 . 6.000 3.249 2.462 4.374 . 0 0 "[ . 1 . 2]" 1
189 1 9 PRO HB2 1 23 PHE QD 4.000 . 6.000 5.194 4.717 5.687 . 0 0 "[ . 1 . 2]" 1
190 1 9 PRO HB2 1 23 PHE QE 4.000 . 6.000 3.276 2.616 3.957 . 0 0 "[ . 1 . 2]" 1
191 1 24 GLN HA 1 25 CYS H 2.400 . 2.600 2.149 2.132 2.202 . 0 0 "[ . 1 . 2]" 1
192 1 24 GLN H 1 24 GLN HB3 4.000 . 6.000 3.679 3.206 3.898 . 0 0 "[ . 1 . 2]" 1
193 1 24 GLN H 1 24 GLN HB2 4.000 . 6.000 2.809 2.673 2.982 . 0 0 "[ . 1 . 2]" 1
194 1 23 PHE QD 1 24 GLN H 4.000 . 6.000 3.167 2.325 4.028 . 0 0 "[ . 1 . 2]" 1
195 1 14 ALA MB 1 25 CYS HA 4.000 . 6.000 4.293 3.752 4.601 . 0 0 "[ . 1 . 2]" 1
196 1 23 PHE QE 1 25 CYS H 4.000 . 6.000 4.290 3.608 5.421 . 0 0 "[ . 1 . 2]" 1
197 1 24 GLN HB3 1 25 CYS H 4.000 . 6.000 3.523 3.176 4.128 . 0 0 "[ . 1 . 2]" 1
198 1 25 CYS HA 1 26 ILE H 2.400 . 2.900 2.182 2.142 2.224 . 0 0 "[ . 1 . 2]" 1
199 1 25 CYS H 1 25 CYS HB3 4.000 . 6.000 2.554 2.394 2.765 . 0 0 "[ . 1 . 2]" 1
200 1 25 CYS H 1 25 CYS HB2 4.000 . 6.000 2.806 2.596 2.978 . 0 0 "[ . 1 . 2]" 1
201 1 14 ALA MB 1 26 ILE H 4.000 . 6.000 3.337 2.927 4.169 . 0 0 "[ . 1 . 2]" 1
202 1 15 THR HB 1 26 ILE H 4.000 . 6.000 3.522 3.038 4.058 . 0 0 "[ . 1 . 2]" 1
203 1 15 THR MG 1 26 ILE H 4.000 . 6.000 4.220 3.886 4.673 . 0 0 "[ . 1 . 2]" 1
204 1 25 CYS HB2 1 26 ILE H 4.000 . 6.000 4.207 4.037 4.470 . 0 0 "[ . 1 . 2]" 1
205 1 26 ILE H 1 26 ILE HB 4.000 . 5.000 2.686 2.603 2.765 . 0 0 "[ . 1 . 2]" 1
206 1 26 ILE H 1 26 ILE MD 4.000 . 6.000 2.894 1.909 3.262 . 0 0 "[ . 1 . 2]" 1
207 1 26 ILE H 1 26 ILE HG12 4.000 . 6.000 2.440 1.995 3.904 . 0 0 "[ . 1 . 2]" 1
208 1 26 ILE H 1 27 CYS H 4.000 . 6.000 4.146 3.917 4.478 . 0 0 "[ . 1 . 2]" 1
209 1 26 ILE HA 1 26 ILE MD 4.000 . 5.000 2.381 1.974 3.407 . 0 0 "[ . 1 . 2]" 1
210 1 26 ILE HA 1 26 ILE HG12 4.000 . 6.000 3.313 3.184 3.608 . 0 0 "[ . 1 . 2]" 1
211 1 26 ILE HA 1 26 ILE MG 2.400 . 2.900 2.315 2.117 2.383 . 0 0 "[ . 1 . 2]" 1
212 1 26 ILE HA 1 27 CYS H 2.400 . 2.600 2.215 2.141 2.316 . 0 0 "[ . 1 . 2]" 1
213 1 15 THR H 1 26 ILE HB 4.000 . 6.000 2.454 2.054 3.867 . 0 0 "[ . 1 . 2]" 1
214 1 15 THR HB 1 26 ILE HB 2.400 . 2.900 2.013 1.920 2.694 . 0 0 "[ . 1 . 2]" 1
215 1 26 ILE HB 1 27 CYS H 4.000 . 6.000 4.335 4.112 4.416 . 0 0 "[ . 1 . 2]" 1
216 1 26 ILE MG 1 27 CYS H 4.000 . 5.000 3.235 2.461 3.512 . 0 0 "[ . 1 . 2]" 1
217 1 14 ALA MB 1 27 CYS HA 3.000 . 3.500 2.289 1.958 2.666 . 0 0 "[ . 1 . 2]" 1
218 1 27 CYS HA 1 28 MET H 2.400 . 2.900 2.613 2.394 2.821 . 0 0 "[ . 1 . 2]" 1
219 1 27 CYS H 1 27 CYS HB3 4.000 . 6.000 3.192 2.571 3.580 . 0 0 "[ . 1 . 2]" 1
220 1 27 CYS HB3 1 28 MET H 3.000 . 3.500 2.373 1.987 3.533 0.033 8 0 "[ . 1 . 2]" 1
221 1 27 CYS HB3 1 31 TYR H 4.000 . 6.000 4.090 3.435 5.257 . 0 0 "[ . 1 . 2]" 1
222 1 27 CYS HB3 1 31 TYR HB2 4.000 . 5.000 3.706 2.853 4.753 . 0 0 "[ . 1 . 2]" 1
223 1 27 CYS HB3 1 31 TYR QD 4.000 . 6.000 4.197 2.203 4.700 . 0 0 "[ . 1 . 2]" 1
224 1 27 CYS H 1 27 CYS HB2 3.000 . 3.500 2.244 2.060 2.697 . 0 0 "[ . 1 . 2]" 1
225 1 26 ILE MD 1 27 CYS H 4.000 . 6.000 4.230 3.856 4.987 . 0 0 "[ . 1 . 2]" 1
226 1 28 MET HG3 1 29 PRO HD2 4.000 . 6.000 4.699 4.243 5.144 . 0 0 "[ . 1 . 2]" 1
227 1 28 MET HG3 1 36 CYS HA 4.000 . 6.000 6.016 5.999 6.033 0.033 11 0 "[ . 1 . 2]" 1
228 1 14 ALA HA 1 28 MET HG3 4.000 . 6.000 4.166 3.684 5.053 . 0 0 "[ . 1 . 2]" 1
229 1 28 MET HB3 1 29 PRO HD2 4.000 . 5.000 2.105 1.962 2.628 . 0 0 "[ . 1 . 2]" 1
230 1 28 MET HB3 1 29 PRO HD3 4.000 . 5.000 3.159 2.805 3.565 . 0 0 "[ . 1 . 2]" 1
231 1 28 MET HB3 1 31 TYR QD 4.000 . 5.000 3.779 3.312 4.837 . 0 0 "[ . 1 . 2]" 1
232 1 28 MET HB2 1 31 TYR QD 4.000 . 5.000 2.458 1.883 3.491 . 0 0 "[ . 1 . 2]" 1
233 1 28 MET HB2 1 31 TYR QE 4.000 . 5.000 4.307 3.917 4.886 . 0 0 "[ . 1 . 2]" 1
234 1 28 MET ME 1 31 TYR QD 4.000 . 6.000 3.433 1.970 4.701 . 0 0 "[ . 1 . 2]" 1
235 1 28 MET ME 1 31 TYR QE 4.000 . 6.000 3.151 1.879 4.455 . 0 0 "[ . 1 . 2]" 1
236 1 28 MET H 1 28 MET HG3 4.000 . 5.000 2.278 1.920 2.644 . 0 0 "[ . 1 . 2]" 1
237 1 28 MET H 1 28 MET HB3 4.000 . 5.000 3.627 3.564 3.719 . 0 0 "[ . 1 . 2]" 1
238 1 28 MET H 1 28 MET HB2 4.000 . 5.000 2.558 2.386 2.734 . 0 0 "[ . 1 . 2]" 1
239 1 28 MET HA 1 28 MET HG3 4.000 . 5.000 2.932 2.742 3.357 . 0 0 "[ . 1 . 2]" 1
240 1 12 ASN HB3 1 28 MET H 4.000 . 6.000 5.508 4.869 6.004 0.004 14 0 "[ . 1 . 2]" 1
241 1 29 PRO HA 1 30 GLY H 4.000 . 5.000 2.378 2.153 3.574 . 0 0 "[ . 1 . 2]" 1
242 1 29 PRO HA 1 30 GLY QA 4.000 . 5.000 3.947 3.897 4.338 . 0 0 "[ . 1 . 2]" 1
243 1 29 PRO HA 1 31 TYR H 4.000 . 6.000 4.212 3.538 4.946 . 0 0 "[ . 1 . 2]" 1
244 1 29 PRO HB3 1 30 GLY H 4.000 . 5.000 4.023 3.465 4.478 . 0 0 "[ . 1 . 2]" 1
245 1 29 PRO HG2 1 30 GLY H 4.000 . 6.000 5.423 3.712 5.841 . 0 0 "[ . 1 . 2]" 1
246 1 28 MET HB2 1 29 PRO HD3 4.000 . 6.000 4.391 4.103 4.809 . 0 0 "[ . 1 . 2]" 1
247 1 30 GLY HA3 1 31 TYR H 4.000 . 6.000 3.521 3.385 3.572 . 0 0 "[ . 1 . 2]" 1
248 1 30 GLY HA2 1 31 TYR H 4.000 . 6.000 2.792 2.486 3.180 . 0 0 "[ . 1 . 2]" 1
249 1 30 GLY H 1 31 TYR H 3.000 . 3.500 2.617 2.236 3.535 0.035 11 0 "[ . 1 . 2]" 1
250 1 31 TYR HA 1 31 TYR QD 3.000 . 3.500 2.772 1.958 3.056 . 0 0 "[ . 1 . 2]" 1
251 1 31 TYR HA 1 31 TYR QE 4.000 . 6.000 4.441 4.148 4.538 . 0 0 "[ . 1 . 2]" 1
252 1 31 TYR HA 1 32 GLU H 2.400 . 2.600 2.212 2.145 2.552 . 0 0 "[ . 1 . 2]" 1
253 1 31 TYR H 1 31 TYR HB3 4.000 . 6.000 2.900 2.840 2.963 . 0 0 "[ . 1 . 2]" 1
254 1 31 TYR HB3 1 31 TYR QD 2.400 . 2.600 2.452 2.278 2.683 0.083 7 0 "[ . 1 . 2]" 1
255 1 31 TYR HB2 1 31 TYR QD 2.400 . 2.900 2.422 2.275 2.743 . 0 0 "[ . 1 . 2]" 1
256 1 31 TYR H 1 31 TYR HB2 4.000 . 6.000 2.639 2.472 2.780 . 0 0 "[ . 1 . 2]" 1
257 1 12 ASN HD21 1 31 TYR QD 4.000 . 6.000 4.894 3.816 5.422 . 0 0 "[ . 1 . 2]" 1
258 1 12 ASN HD22 1 31 TYR QD 4.000 . 6.000 4.925 4.349 5.500 . 0 0 "[ . 1 . 2]" 1
259 1 28 MET H 1 31 TYR QD 4.000 . 6.000 3.629 2.703 4.250 . 0 0 "[ . 1 . 2]" 1
260 1 31 TYR H 1 31 TYR QD 4.000 . 5.000 4.290 4.152 4.366 . 0 0 "[ . 1 . 2]" 1
261 1 12 ASN HD22 1 31 TYR QE 4.000 . 6.000 2.983 2.276 3.631 . 0 0 "[ . 1 . 2]" 1
262 1 31 TYR HB3 1 32 GLU H 4.000 . 5.000 3.792 2.923 4.100 . 0 0 "[ . 1 . 2]" 1
263 1 31 TYR H 1 32 GLU H 4.000 . 6.000 4.408 4.256 4.524 . 0 0 "[ . 1 . 2]" 1
264 1 31 TYR HB2 1 32 GLU H 4.000 . 6.000 4.337 3.820 4.525 . 0 0 "[ . 1 . 2]" 1
265 1 31 TYR QD 1 32 GLU H 4.000 . 6.000 3.012 2.356 3.648 . 0 0 "[ . 1 . 2]" 1
266 1 32 GLU H 1 32 GLU HB3 4.000 . 6.000 3.018 2.539 3.468 . 0 0 "[ . 1 . 2]" 1
267 1 32 GLU H 1 32 GLU HB2 4.000 . 6.000 2.410 2.164 2.781 . 0 0 "[ . 1 . 2]" 1
268 1 32 GLU H 1 32 GLU QG 4.000 . 6.000 3.917 3.366 4.274 . 0 0 "[ . 1 . 2]" 1
269 1 32 GLU H 1 38 ILE HB 4.000 . 6.000 4.559 2.922 5.160 . 0 0 "[ . 1 . 2]" 1
270 1 32 GLU HA 1 33 GLY H 2.400 . 2.600 2.382 2.282 2.580 . 0 0 "[ . 1 . 2]" 1
271 1 32 GLU HB3 1 33 GLY H 4.000 . 5.000 3.097 2.382 3.646 . 0 0 "[ . 1 . 2]" 1
272 1 32 GLU HB2 1 33 GLY H 4.000 . 5.000 4.003 3.785 4.166 . 0 0 "[ . 1 . 2]" 1
273 1 33 GLY HA3 1 38 ILE H 4.000 . 6.000 2.071 1.899 2.648 . 0 0 "[ . 1 . 2]" 1
274 1 32 GLU QG 1 33 GLY H 3.000 . 3.500 2.375 1.922 3.202 . 0 0 "[ . 1 . 2]" 1
275 1 33 GLY HA3 1 34 VAL HA 4.000 . 5.000 4.797 4.733 4.846 . 0 0 "[ . 1 . 2]" 1
276 1 33 GLY HA3 1 35 TYR H 4.000 . 6.000 4.083 3.412 5.934 . 0 0 "[ . 1 . 2]" 1
277 1 33 GLY HA3 1 36 CYS H 4.000 . 6.000 3.744 3.341 5.123 . 0 0 "[ . 1 . 2]" 1
278 1 33 GLY HA2 1 34 VAL HA 4.000 . 5.000 4.320 4.292 4.345 . 0 0 "[ . 1 . 2]" 1
279 1 33 GLY HA3 1 38 ILE MD 4.000 . 5.000 4.139 3.804 4.184 . 0 0 "[ . 1 . 2]" 1
280 1 33 GLY HA2 1 35 TYR H 4.000 . 6.000 4.491 3.822 6.007 0.007 20 0 "[ . 1 . 2]" 1
281 1 33 GLY HA2 1 36 CYS H 4.000 . 6.000 4.909 4.451 5.928 . 0 0 "[ . 1 . 2]" 1
282 1 33 GLY HA2 1 38 ILE MD 4.000 . 6.000 4.273 3.933 5.019 . 0 0 "[ . 1 . 2]" 1
283 1 33 GLY HA2 1 34 VAL H 4.000 . 6.000 2.205 2.156 2.365 . 0 0 "[ . 1 . 2]" 1
284 1 33 GLY HA3 1 38 ILE HG13 4.000 . 6.000 4.060 3.427 4.209 . 0 0 "[ . 1 . 2]" 1
285 1 34 VAL H 1 34 VAL MG1 4.000 . 6.000 3.767 3.765 3.770 . 0 0 "[ . 1 . 2]" 1
286 1 33 GLY H 1 34 VAL H 4.000 . 6.000 4.043 3.863 4.305 . 0 0 "[ . 1 . 2]" 1
287 1 34 VAL H 1 34 VAL HB 3.000 . 3.500 2.572 2.528 2.608 . 0 0 "[ . 1 . 2]" 1
288 1 34 VAL H 1 35 TYR H 4.000 . 5.000 3.061 2.626 4.568 . 0 0 "[ . 1 . 2]" 1
289 1 34 VAL H 1 36 CYS H 4.000 . 6.000 4.509 3.892 5.362 . 0 0 "[ . 1 . 2]" 1
290 1 34 VAL HA 1 35 TYR H 4.000 . 6.000 3.329 2.155 3.572 . 0 0 "[ . 1 . 2]" 1
291 1 34 VAL HA 1 36 CYS H 4.000 . 6.000 4.341 3.525 5.911 . 0 0 "[ . 1 . 2]" 1
292 1 23 PHE HZ 1 34 VAL MG1 4.000 . 6.000 4.915 4.693 5.048 . 0 0 "[ . 1 . 2]" 1
293 1 34 VAL HA 1 34 VAL MG1 3.000 . 3.500 2.382 2.306 2.420 . 0 0 "[ . 1 . 2]" 1
294 1 34 VAL MG1 1 35 TYR H 4.000 . 6.000 3.251 2.253 3.737 . 0 0 "[ . 1 . 2]" 1
295 1 34 VAL MG1 1 35 TYR QD 4.000 . 6.000 2.875 2.310 3.161 . 0 0 "[ . 1 . 2]" 1
296 1 34 VAL MG1 1 35 TYR QE 4.000 . 6.000 2.617 2.297 2.918 . 0 0 "[ . 1 . 2]" 1
297 1 34 VAL H 1 34 VAL MG2 2.400 . 2.900 2.030 1.958 2.200 . 0 0 "[ . 1 . 2]" 1
298 1 34 VAL HA 1 34 VAL MG2 2.400 . 2.900 2.380 2.256 2.435 . 0 0 "[ . 1 . 2]" 1
299 1 34 VAL MG2 1 35 TYR QE 4.000 . 6.000 4.428 3.605 4.631 . 0 0 "[ . 1 . 2]" 1
300 1 34 VAL MG2 1 35 TYR QD 4.000 . 6.000 4.593 3.853 4.762 . 0 0 "[ . 1 . 2]" 1
301 1 11 GLN H 1 35 TYR HB3 4.000 . 6.000 3.588 3.088 4.336 . 0 0 "[ . 1 . 2]" 1
302 1 35 TYR HA 1 35 TYR QD 2.400 . 2.900 2.379 2.126 3.155 0.255 9 0 "[ . 1 . 2]" 1
303 1 35 TYR H 1 35 TYR HB3 4.000 . 6.000 3.829 3.681 3.997 . 0 0 "[ . 1 . 2]" 1
304 1 35 TYR HB3 1 35 TYR QD 2.400 . 2.600 2.648 2.322 2.767 0.167 14 0 "[ . 1 . 2]" 1
305 1 35 TYR HB3 1 36 CYS H 4.000 . 6.000 4.411 3.128 4.526 . 0 0 "[ . 1 . 2]" 1
306 1 35 TYR HB2 1 36 CYS HB2 4.000 . 6.000 5.020 4.093 5.414 . 0 0 "[ . 1 . 2]" 1
307 1 35 TYR HB2 1 35 TYR QD 2.400 . 2.900 2.304 2.273 2.486 . 0 0 "[ . 1 . 2]" 1
308 1 23 PHE HZ 1 35 TYR QE 4.000 . 5.000 2.876 2.041 3.871 . 0 0 "[ . 1 . 2]" 1
309 1 11 GLN H 1 35 TYR HA 4.000 . 6.000 4.878 4.294 6.020 0.020 8 0 "[ . 1 . 2]" 1
310 1 32 GLU H 1 36 CYS HA 4.000 . 6.000 5.169 4.597 5.582 . 0 0 "[ . 1 . 2]" 1
311 1 11 GLN H 1 36 CYS HB2 4.000 . 6.000 3.488 2.723 4.613 . 0 0 "[ . 1 . 2]" 1
312 1 35 TYR H 1 36 CYS H 2.400 . 2.900 2.835 2.535 2.922 0.022 2 0 "[ . 1 . 2]" 1
313 1 35 TYR H 1 36 CYS HA 4.000 . 6.000 4.715 4.369 4.952 . 0 0 "[ . 1 . 2]" 1
314 1 11 GLN H 1 36 CYS HB3 4.000 . 6.000 4.106 2.228 6.032 0.032 17 0 "[ . 1 . 2]" 1
315 1 36 CYS HB2 1 37 GLU H 4.000 . 6.000 4.536 4.300 4.662 . 0 0 "[ . 1 . 2]" 1
316 1 28 MET H 1 36 CYS HB2 4.000 . 6.000 5.164 4.635 5.751 . 0 0 "[ . 1 . 2]" 1
317 1 12 ASN HD21 1 37 GLU HA 3.000 . 3.500 3.286 2.725 3.520 0.020 2 0 "[ . 1 . 2]" 1
318 1 12 ASN HD22 1 37 GLU HA 3.000 . 3.500 2.716 2.097 3.393 . 0 0 "[ . 1 . 2]" 1
319 1 31 TYR QD 1 37 GLU HA 4.000 . 6.000 4.947 3.995 5.280 . 0 0 "[ . 1 . 2]" 1
320 1 37 GLU HA 1 38 ILE H 4.000 . 6.000 3.514 3.305 3.566 . 0 0 "[ . 1 . 2]" 1
321 1 35 TYR HB2 1 37 GLU HB2 4.000 . 6.000 5.739 4.341 6.039 0.039 8 0 "[ . 1 . 2]" 1
322 1 37 GLU HA 1 37 GLU HG2 4.000 . 6.000 3.647 3.554 3.791 . 0 0 "[ . 1 . 2]" 1
323 1 37 GLU HG2 1 38 ILE H 4.000 . 6.000 2.410 1.923 3.718 . 0 0 "[ . 1 . 2]" 1
324 1 11 GLN QB 1 37 GLU HA 4.000 . 6.000 4.029 3.426 5.300 . 0 0 "[ . 1 . 2]" 1
325 1 37 GLU HB2 1 38 ILE MD 4.000 . 6.000 3.390 2.894 4.429 . 0 0 "[ . 1 . 2]" 1
326 1 36 CYS HA 1 38 ILE H 4.000 . 6.000 3.923 3.404 4.569 . 0 0 "[ . 1 . 2]" 1
327 1 37 GLU QG 1 38 ILE MG 4.000 . 6.000 4.346 4.149 4.523 . 0 0 "[ . 1 . 2]" 1
328 1 38 ILE H 1 38 ILE HB 2.400 . 2.600 2.574 2.546 2.623 0.023 20 0 "[ . 1 . 2]" 1
329 1 38 ILE HA 1 38 ILE MD 2.400 . 2.600 2.003 1.943 2.070 . 0 0 "[ . 1 . 2]" 1
330 1 37 GLU HG3 1 38 ILE QG 4.000 . 6.000 2.604 1.968 3.925 . 0 0 "[ . 1 . 2]" 1
331 1 37 GLU HG2 1 38 ILE QG 4.000 . 6.000 2.525 1.976 2.941 . 0 0 "[ . 1 . 2]" 1
332 1 38 ILE H 1 38 ILE QG 4.000 . 5.000 2.381 2.312 2.698 . 0 0 "[ . 1 . 2]" 1
333 1 38 ILE QG 1 38 ILE MG 3.000 . 3.500 2.195 2.087 2.255 . 0 0 "[ . 1 . 2]" 1
334 1 31 TYR QD 1 38 ILE H 4.000 . 6.000 4.178 3.182 5.423 . 0 0 "[ . 1 . 2]" 1
335 1 15 THR MG 2 1 . H1 2.400 . 2.600 1.929 1.833 2.101 . 0 0 "[ . 1 . 2]" 1
336 1 14 ALA MB 2 1 . H5 4.000 . 6.000 3.856 3.729 4.025 . 0 0 "[ . 1 . 2]" 1
337 1 15 THR H 2 1 . H5 4.000 . 5.000 2.826 2.666 3.048 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 265.422
_Distance_constraint_stats_list.Viol_max 0.764
_Distance_constraint_stats_list.Viol_rms 0.1650
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0829
_Distance_constraint_stats_list.Viol_average_violations_only 0.1508
_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 15 THR 1.810 0.270 18 0 "[ . 1 . 2]"
1 17 LEU 11.461 0.764 15 8 "[* * . **1* *+ -2]"
1 24 GLN 11.461 0.764 15 8 "[* * . **1* *+ -2]"
1 26 ILE 1.810 0.270 18 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 17 LEU N 1 24 GLN O 2.800 2.400 3.300 3.230 2.821 3.331 0.031 3 0 "[ . 1 . 2]" 2
2 1 17 LEU H 1 24 GLN O 1.800 . 2.300 2.653 2.093 3.064 0.764 15 7 "[* * . * 1* *+ -2]" 2
3 1 17 LEU O 1 24 GLN N 2.800 2.400 3.300 3.219 2.892 3.313 0.013 20 0 "[ . 1 . 2]" 2
4 1 17 LEU O 1 24 GLN H 1.800 . 2.300 2.476 2.093 2.816 0.516 9 1 "[ . +1 . 2]" 2
5 1 15 THR N 1 26 ILE O 2.800 2.400 3.300 3.211 2.748 3.312 0.012 17 0 "[ . 1 . 2]" 2
6 1 15 THR H 1 26 ILE O 1.800 . 2.300 2.319 1.843 2.484 0.184 12 0 "[ . 1 . 2]" 2
7 1 15 THR O 1 26 ILE N 2.800 2.400 3.300 3.039 2.652 3.311 0.011 14 0 "[ . 1 . 2]" 2
8 1 15 THR O 1 26 ILE H 1.800 . 2.300 2.087 1.686 2.570 0.270 18 0 "[ . 1 . 2]" 2
stop_
save_
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