NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520270 |
2lde   |
17661 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lde
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 406
_Distance_constraint_stats_list.Viol_count 389
_Distance_constraint_stats_list.Viol_total 456.271
_Distance_constraint_stats_list.Viol_max 0.936
_Distance_constraint_stats_list.Viol_rms 0.0558
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0112
_Distance_constraint_stats_list.Viol_average_violations_only 0.1173
_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 CYS 2.578 0.232 7 0 "[ . 1]"
1 2 SER 1.016 0.193 6 0 "[ . 1]"
1 3 CYS 3.783 0.770 8 3 "[ . +-*]"
1 4 THR 3.755 0.305 1 0 "[ . 1]"
1 5 ASP 1.205 0.305 1 0 "[ . 1]"
1 6 MET 10.401 0.936 3 4 "[ + . ***]"
1 7 SER 9.738 0.551 7 5 "[ * * +*-1]"
1 8 ASP 5.072 0.457 2 0 "[ . 1]"
1 9 LEU 1.538 0.198 7 0 "[ . 1]"
1 10 GLU 4.451 0.620 2 3 "[ +* - 1]"
1 11 CYS 3.345 0.936 3 1 "[ + . 1]"
1 12 MET 1.110 0.076 9 0 "[ . 1]"
1 13 ASN 1.410 0.620 2 1 "[ + . 1]"
1 14 PHE 1.791 0.242 1 0 "[ . 1]"
1 15 CYS 0.845 0.418 3 0 "[ . 1]"
1 16 HIS 0.538 0.103 7 0 "[ . 1]"
1 17 LYS 5.860 0.696 10 2 "[ .- +]"
1 18 ASP 4.815 0.313 9 0 "[ . 1]"
1 19 VAL 2.945 0.696 10 2 "[ .- +]"
1 20 ILE 2.675 0.146 2 0 "[ . 1]"
1 21 TRP 2.807 0.234 7 0 "[ . 1]"
1 22 VAL 3.092 0.389 10 0 "[ . 1]"
1 23 ASN 2.045 0.389 10 0 "[ . 1]"
1 24 ARG 0.457 0.138 2 0 "[ . 1]"
1 25 ASN 0.220 0.138 2 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER H 1 2 SER HA 2.800 . 3.800 2.923 2.869 2.952 . 0 0 "[ . 1]" 1
2 1 1 CYS HA 1 2 SER H 2.100 . 2.700 2.198 2.131 2.406 . 0 0 "[ . 1]" 1
3 1 2 SER H 1 2 SER QB 2.500 . 3.300 2.467 2.284 2.643 . 0 0 "[ . 1]" 1
4 1 1 CYS HB2 1 2 SER H 3.400 . 4.800 4.163 3.440 4.490 . 0 0 "[ . 1]" 1
5 1 1 CYS HB3 1 2 SER H 3.200 . 4.500 3.707 2.483 4.442 . 0 0 "[ . 1]" 1
6 1 3 CYS H 1 3 CYS HA 2.800 . 3.800 2.916 2.893 2.937 . 0 0 "[ . 1]" 1
7 1 3 CYS H 1 3 CYS HB2 3.000 . 4.100 2.855 2.475 3.723 . 0 0 "[ . 1]" 1
8 1 15 CYS H 1 15 CYS HA 2.800 . 3.800 2.890 2.840 2.922 . 0 0 "[ . 1]" 1
9 1 14 PHE HA 1 15 CYS H 3.200 . 4.500 3.476 3.372 3.529 . 0 0 "[ . 1]" 1
10 1 15 CYS H 1 16 HIS QB 4.400 . 6.000 4.441 4.223 4.614 . 0 0 "[ . 1]" 1
11 1 13 ASN QB 1 14 PHE H 2.600 . 3.400 2.357 2.222 2.673 . 0 0 "[ . 1]" 1
12 1 18 ASP H 1 18 ASP HB3 2.800 . 3.800 3.833 3.676 4.077 0.277 8 0 "[ . 1]" 1
13 1 18 ASP H 1 18 ASP HA 2.400 . 3.100 2.795 2.260 2.940 . 0 0 "[ . 1]" 1
14 1 17 LYS HB3 1 18 ASP H 3.300 . 4.600 4.347 4.170 4.469 . 0 0 "[ . 1]" 1
15 1 17 LYS HB2 1 18 ASP H 3.100 . 4.300 4.259 4.015 4.394 0.094 8 0 "[ . 1]" 1
16 1 17 LYS HA 1 18 ASP H 2.300 . 3.000 3.047 2.614 3.259 0.259 5 0 "[ . 1]" 1
17 1 18 ASP H 1 19 VAL QG 4.000 . 6.000 3.352 2.840 4.123 . 0 0 "[ . 1]" 1
18 1 17 LYS QG 1 18 ASP H 3.700 . 5.400 3.545 2.875 4.754 . 0 0 "[ . 1]" 1
19 1 9 LEU H 1 9 LEU MD1 4.400 . 6.000 4.083 4.057 4.138 . 0 0 "[ . 1]" 1
20 1 9 LEU H 1 9 LEU MD2 4.200 . 6.000 4.253 4.232 4.288 . 0 0 "[ . 1]" 1
21 1 9 LEU H 1 9 LEU HG 3.500 . 5.100 4.480 4.457 4.495 . 0 0 "[ . 1]" 1
22 1 9 LEU H 1 10 GLU HB2 4.500 . 6.000 4.804 4.569 4.983 . 0 0 "[ . 1]" 1
23 1 8 ASP HB2 1 9 LEU H 2.800 . 3.800 3.038 1.963 3.928 0.128 2 0 "[ . 1]" 1
24 1 8 ASP HB3 1 9 LEU H 2.900 . 3.900 2.861 1.864 3.818 0.036 6 0 "[ . 1]" 1
25 1 23 ASN H 1 23 ASN HB3 2.900 . 4.000 3.214 2.448 4.196 0.196 2 0 "[ . 1]" 1
26 1 23 ASN H 1 23 ASN HB2 2.800 . 3.800 3.292 2.652 3.682 . 0 0 "[ . 1]" 1
27 1 23 ASN H 1 23 ASN HA 2.600 . 3.500 2.723 2.255 2.943 . 0 0 "[ . 1]" 1
28 1 22 VAL HB 1 23 ASN H 3.400 . 4.900 4.280 3.794 4.446 . 0 0 "[ . 1]" 1
29 1 22 VAL QG 1 23 ASN H 2.700 . 3.600 3.139 2.507 3.570 . 0 0 "[ . 1]" 1
30 1 24 ARG HA 1 25 ASN H 2.600 . 3.400 2.790 2.162 3.538 0.138 2 0 "[ . 1]" 1
31 1 24 ARG HB2 1 25 ASN H 3.900 . 5.800 3.594 2.223 4.596 . 0 0 "[ . 1]" 1
32 1 20 ILE HA 1 21 TRP H 2.600 . 3.500 3.348 3.276 3.385 . 0 0 "[ . 1]" 1
33 1 21 TRP H 1 21 TRP HB3 2.600 . 3.500 3.039 2.875 3.300 . 0 0 "[ . 1]" 1
34 1 21 TRP H 1 21 TRP HB2 2.700 . 3.600 3.552 3.492 3.604 0.004 1 0 "[ . 1]" 1
35 1 20 ILE HB 1 21 TRP H 3.500 . 5.000 4.001 3.551 4.286 . 0 0 "[ . 1]" 1
36 1 19 VAL QG 1 21 TRP H 3.900 . 5.600 3.270 2.737 3.474 . 0 0 "[ . 1]" 1
37 1 20 ILE HG12 1 21 TRP H 4.100 . 6.000 5.476 5.303 5.635 . 0 0 "[ . 1]" 1
38 1 23 ASN HA 1 24 ARG H 2.600 . 3.400 2.609 2.093 3.527 0.127 1 0 "[ . 1]" 1
39 1 24 ARG H 1 24 ARG HA 2.800 . 3.800 2.694 2.251 2.948 . 0 0 "[ . 1]" 1
40 1 24 ARG H 1 24 ARG HB3 3.000 . 4.100 3.523 2.478 4.043 . 0 0 "[ . 1]" 1
41 1 24 ARG H 1 24 ARG QG 3.800 . 5.600 3.237 2.457 4.278 . 0 0 "[ . 1]" 1
42 1 24 ARG H 1 24 ARG HB2 3.200 . 4.400 3.353 2.515 3.990 . 0 0 "[ . 1]" 1
43 1 12 MET H 1 12 MET HA 2.500 . 3.300 2.834 2.805 2.858 . 0 0 "[ . 1]" 1
44 1 12 MET H 1 12 MET HG2 3.000 . 4.100 3.399 3.274 3.530 . 0 0 "[ . 1]" 1
45 1 12 MET H 1 12 MET HG3 2.400 . 3.100 2.315 2.071 2.434 . 0 0 "[ . 1]" 1
46 1 12 MET H 1 12 MET HB2 2.300 . 3.000 2.475 2.428 2.539 . 0 0 "[ . 1]" 1
47 1 12 MET H 1 12 MET HB3 3.000 . 4.100 3.600 3.581 3.608 . 0 0 "[ . 1]" 1
48 1 8 ASP HA 1 12 MET H 3.500 . 5.000 4.430 4.051 4.972 . 0 0 "[ . 1]" 1
49 1 11 CYS QB 1 12 MET H 2.400 . 3.100 2.509 2.423 2.644 . 0 0 "[ . 1]" 1
50 1 7 SER H 1 7 SER HA 2.500 . 3.300 2.863 2.771 2.909 . 0 0 "[ . 1]" 1
51 1 7 SER H 1 7 SER HB2 2.800 . 3.800 2.770 2.469 3.595 . 0 0 "[ . 1]" 1
52 1 6 MET HA 1 7 SER H 2.300 . 3.000 2.255 2.155 2.388 . 0 0 "[ . 1]" 1
53 1 6 MET HG3 1 7 SER H 3.400 . 4.800 2.734 2.083 3.301 . 0 0 "[ . 1]" 1
54 1 6 MET HG2 1 7 SER H 3.700 . 5.400 3.423 2.382 4.659 . 0 0 "[ . 1]" 1
55 1 7 SER H 1 10 GLU HB3 2.400 . 3.100 2.906 2.061 3.632 0.532 3 2 "[ + - 1]" 1
56 1 4 THR H 1 4 THR HB 2.700 . 3.600 2.690 2.535 3.234 . 0 0 "[ . 1]" 1
57 1 4 THR H 1 4 THR HA 2.500 . 3.300 2.911 2.838 2.941 . 0 0 "[ . 1]" 1
58 1 3 CYS HA 1 4 THR H 2.200 . 2.800 2.210 2.157 2.284 . 0 0 "[ . 1]" 1
59 1 4 THR H 1 4 THR MG 2.900 . 3.900 3.667 2.255 3.902 0.002 10 0 "[ . 1]" 1
60 1 2 SER QB 1 4 THR H 3.600 . 5.200 4.373 4.035 4.789 . 0 0 "[ . 1]" 1
61 1 20 ILE H 1 20 ILE HA 2.600 . 3.400 2.885 2.845 2.919 . 0 0 "[ . 1]" 1
62 1 19 VAL HA 1 20 ILE H 2.000 . 2.500 2.251 2.087 2.636 0.136 7 0 "[ . 1]" 1
63 1 20 ILE H 1 20 ILE HB 2.200 . 2.800 2.447 2.244 2.657 . 0 0 "[ . 1]" 1
64 1 20 ILE H 1 20 ILE HG13 3.400 . 4.900 4.526 4.473 4.588 . 0 0 "[ . 1]" 1
65 1 20 ILE H 1 20 ILE MG 2.900 . 4.000 2.359 1.993 2.920 . 0 0 "[ . 1]" 1
66 1 19 VAL QG 1 20 ILE H 3.700 . 4.300 3.509 3.217 3.699 . 0 0 "[ . 1]" 1
67 1 20 ILE H 1 20 ILE HG12 3.200 . 6.000 4.675 4.599 4.730 . 0 0 "[ . 1]" 1
68 1 17 LYS H 1 17 LYS HA 2.500 . 3.300 2.706 2.260 2.919 . 0 0 "[ . 1]" 1
69 1 16 HIS HA 1 17 LYS H 3.000 . 4.100 3.278 3.028 3.553 . 0 0 "[ . 1]" 1
70 1 12 MET HA 1 17 LYS H 3.100 . 6.000 5.834 5.054 6.073 0.073 5 0 "[ . 1]" 1
71 1 16 HIS QB 1 17 LYS H 2.800 . 3.800 3.401 2.545 3.732 . 0 0 "[ . 1]" 1
72 1 17 LYS H 1 17 LYS QG 2.700 . 3.600 2.339 2.081 2.862 . 0 0 "[ . 1]" 1
73 1 17 LYS H 1 17 LYS HB2 3.100 . 4.300 3.598 3.384 3.686 . 0 0 "[ . 1]" 1
74 1 17 LYS H 1 17 LYS HB3 2.700 . 6.000 3.155 2.585 4.102 . 0 0 "[ . 1]" 1
75 1 17 LYS H 1 17 LYS QD 4.600 . 6.000 4.067 3.265 4.885 . 0 0 "[ . 1]" 1
76 1 15 CYS HB2 1 17 LYS H 3.800 . 5.600 5.616 5.446 6.018 0.418 3 0 "[ . 1]" 1
77 1 15 CYS HB3 1 17 LYS H 4.200 . 6.000 4.892 4.772 5.121 . 0 0 "[ . 1]" 1
78 1 14 PHE HA 1 17 LYS H 3.600 . 5.200 4.045 3.459 4.583 . 0 0 "[ . 1]" 1
79 1 19 VAL H 1 19 VAL HA 2.600 . 3.400 2.655 2.253 2.853 . 0 0 "[ . 1]" 1
80 1 18 ASP HA 1 19 VAL H 2.400 . 3.100 2.971 2.284 3.241 0.141 5 0 "[ . 1]" 1
81 1 4 THR HA 1 6 MET H 4.300 . 6.000 3.673 3.150 4.333 . 0 0 "[ . 1]" 1
82 1 17 LYS HA 1 19 VAL H 5.200 . 6.000 3.895 3.009 4.594 . 0 0 "[ . 1]" 1
83 1 19 VAL H 1 19 VAL HB 2.700 . 3.600 3.497 2.556 3.638 0.038 10 0 "[ . 1]" 1
84 1 19 VAL H 1 19 VAL QG 3.000 . 3.300 2.082 1.769 2.651 0.131 1 0 "[ . 1]" 1
85 1 18 ASP HB2 1 19 VAL H 3.200 . 4.400 3.920 3.457 4.418 0.018 10 0 "[ . 1]" 1
86 1 16 HIS H 1 16 HIS QB 2.400 . 3.100 2.357 2.259 2.488 . 0 0 "[ . 1]" 1
87 1 15 CYS HB2 1 16 HIS H 3.700 . 5.400 3.974 3.794 4.075 . 0 0 "[ . 1]" 1
88 1 16 HIS H 1 17 LYS HA 6.000 . 6.000 4.775 4.459 5.066 . 0 0 "[ . 1]" 1
89 1 13 ASN H 1 13 ASN HA 2.600 . 3.500 2.811 2.790 2.866 . 0 0 "[ . 1]" 1
90 1 12 MET HA 1 13 ASN H 2.900 . 3.900 3.492 3.456 3.531 . 0 0 "[ . 1]" 1
91 1 10 GLU HA 1 13 ASN H 3.200 . 4.500 3.297 3.103 3.527 . 0 0 "[ . 1]" 1
92 1 13 ASN H 1 13 ASN QB 2.100 . 2.700 2.369 2.177 2.462 . 0 0 "[ . 1]" 1
93 1 12 MET HB2 1 13 ASN H 2.800 . 3.800 2.861 2.720 3.061 . 0 0 "[ . 1]" 1
94 1 12 MET HB3 1 13 ASN H 3.300 . 4.700 3.828 3.711 3.962 . 0 0 "[ . 1]" 1
95 1 12 MET HG3 1 13 ASN H 4.900 . 6.000 4.390 4.181 4.519 . 0 0 "[ . 1]" 1
96 1 12 MET HG2 1 13 ASN H 5.600 . 6.000 5.024 4.963 5.091 . 0 0 "[ . 1]" 1
97 1 9 LEU MD2 1 13 ASN H 5.100 . 6.000 5.790 5.469 6.007 0.007 2 0 "[ . 1]" 1
98 1 9 LEU HB3 1 13 ASN H 5.100 . 6.000 5.735 5.536 5.987 . 0 0 "[ . 1]" 1
99 1 22 VAL H 1 22 VAL HA 2.800 . 3.800 2.872 2.799 2.930 . 0 0 "[ . 1]" 1
100 1 21 TRP HA 1 22 VAL H 2.200 . 2.800 2.852 2.599 2.960 0.160 1 0 "[ . 1]" 1
101 1 22 VAL H 1 22 VAL QG 2.500 . 3.300 1.867 1.696 2.115 0.004 8 0 "[ . 1]" 1
102 1 22 VAL H 1 22 VAL HB 2.800 . 3.800 2.908 2.551 3.676 . 0 0 "[ . 1]" 1
103 1 21 TRP HB2 1 22 VAL H 3.500 . 5.000 4.336 4.296 4.385 . 0 0 "[ . 1]" 1
104 1 19 VAL QG 1 22 VAL H 4.400 . 6.000 3.362 2.624 3.978 . 0 0 "[ . 1]" 1
105 1 20 ILE HG13 1 22 VAL H 5.200 . 6.000 4.769 4.273 5.149 . 0 0 "[ . 1]" 1
106 1 8 ASP HA 1 10 GLU H 5.100 . 6.000 4.624 4.416 4.865 . 0 0 "[ . 1]" 1
107 1 10 GLU H 1 10 GLU HB2 2.400 . 3.100 2.353 2.256 2.452 . 0 0 "[ . 1]" 1
108 1 9 LEU HG 1 10 GLU H 3.100 . 4.300 3.787 3.651 3.918 . 0 0 "[ . 1]" 1
109 1 7 SER HA 1 10 GLU H 4.600 . 6.000 4.930 4.375 5.180 . 0 0 "[ . 1]" 1
110 1 19 VAL QG 1 21 TRP HE1 4.500 . 6.000 3.093 2.348 3.491 . 0 0 "[ . 1]" 1
111 1 20 ILE MG 1 21 TRP HE1 4.900 . 6.000 4.495 3.998 5.508 . 0 0 "[ . 1]" 1
112 1 16 HIS QB 1 16 HIS HD2 2.700 . 3.600 3.047 2.629 3.268 . 0 0 "[ . 1]" 1
113 1 16 HIS HA 1 16 HIS HD2 3.400 . 4.900 3.319 2.314 4.554 . 0 0 "[ . 1]" 1
114 1 12 MET HA 1 16 HIS HD2 3.200 . 4.500 3.286 1.937 4.573 0.073 7 0 "[ . 1]" 1
115 1 15 CYS HB2 1 16 HIS HD2 4.500 . 6.000 4.550 3.747 5.936 . 0 0 "[ . 1]" 1
116 1 15 CYS HB3 1 16 HIS HD2 3.300 . 4.700 2.941 2.042 4.701 0.001 7 0 "[ . 1]" 1
117 1 16 HIS QB 1 16 HIS HE1 4.300 . 6.000 4.376 4.337 4.513 . 0 0 "[ . 1]" 1
118 1 13 ASN HA 1 13 ASN HD22 4.600 . 6.000 4.568 3.979 4.695 . 0 0 "[ . 1]" 1
119 1 13 ASN HA 1 13 ASN HD21 4.700 . 6.000 4.342 3.487 4.470 . 0 0 "[ . 1]" 1
120 1 13 ASN QB 1 13 ASN HD21 2.900 . 4.000 2.175 2.147 2.253 . 0 0 "[ . 1]" 1
121 1 13 ASN QB 1 13 ASN HD22 3.400 . 4.800 3.218 3.199 3.314 . 0 0 "[ . 1]" 1
122 1 10 GLU HA 1 13 ASN HD22 3.900 . 5.800 3.231 2.758 4.486 . 0 0 "[ . 1]" 1
123 1 10 GLU HA 1 13 ASN HD21 3.300 . 4.700 2.127 1.887 3.100 0.013 1 0 "[ . 1]" 1
124 1 9 LEU MD2 1 13 ASN HD21 3.800 . 5.600 4.455 3.773 4.863 . 0 0 "[ . 1]" 1
125 1 9 LEU MD2 1 13 ASN HD22 3.600 . 5.200 3.340 2.617 3.704 . 0 0 "[ . 1]" 1
126 1 9 LEU MD1 1 13 ASN HD22 4.800 . 6.000 3.653 2.916 4.094 . 0 0 "[ . 1]" 1
127 1 9 LEU HG 1 13 ASN HD21 5.600 . 6.000 3.563 2.493 4.115 . 0 0 "[ . 1]" 1
128 1 9 LEU HB3 1 13 ASN HD21 3.700 . 5.400 4.984 4.284 5.417 0.017 6 0 "[ . 1]" 1
129 1 19 VAL QG 1 21 TRP HZ2 3.800 . 5.500 2.462 2.236 2.664 . 0 0 "[ . 1]" 1
130 1 10 GLU QG 1 13 ASN HD22 4.200 . 6.000 5.004 4.466 6.142 0.142 2 0 "[ . 1]" 1
131 1 23 ASN HB3 1 23 ASN HD21 4.200 . 6.000 3.300 2.203 3.560 . 0 0 "[ . 1]" 1
132 1 23 ASN HB2 1 23 ASN HD21 4.400 . 6.000 2.606 2.170 3.501 . 0 0 "[ . 1]" 1
133 1 22 VAL QG 1 23 ASN HD21 3.800 . 5.600 4.534 1.890 5.482 0.110 2 0 "[ . 1]" 1
134 1 14 PHE HA 1 14 PHE QE 2.700 . 6.000 5.566 5.401 5.634 . 0 0 "[ . 1]" 1
135 1 14 PHE QE 1 15 CYS HA 3.400 . 4.900 4.160 3.912 4.373 . 0 0 "[ . 1]" 1
136 1 3 CYS HA 1 14 PHE QE 3.000 . 4.200 3.289 2.773 4.039 . 0 0 "[ . 1]" 1
137 1 3 CYS HA 1 14 PHE HZ 3.800 . 5.600 3.674 2.485 4.607 . 0 0 "[ . 1]" 1
138 1 14 PHE HZ 1 15 CYS HA 5.100 . 6.000 5.025 4.436 5.482 . 0 0 "[ . 1]" 1
139 1 11 CYS HA 1 14 PHE QE 2.700 . 3.600 2.355 1.716 3.670 0.084 10 0 "[ . 1]" 1
140 1 3 CYS HB3 1 14 PHE HZ 4.500 . 6.000 5.154 3.164 6.021 0.021 9 0 "[ . 1]" 1
141 1 3 CYS HB3 1 14 PHE QE 3.200 . 4.500 3.715 2.027 4.371 . 0 0 "[ . 1]" 1
142 1 3 CYS HB2 1 14 PHE QE 3.900 . 5.800 4.889 3.513 5.573 . 0 0 "[ . 1]" 1
143 1 14 PHE HB2 1 14 PHE QD 2.800 . 3.700 2.338 2.289 2.383 . 0 0 "[ . 1]" 1
144 1 21 TRP HB3 1 21 TRP HD1 2.400 . 3.100 2.641 2.591 2.751 . 0 0 "[ . 1]" 1
145 1 21 TRP HB2 1 21 TRP HD1 3.600 . 5.200 3.789 3.736 3.862 . 0 0 "[ . 1]" 1
146 1 21 TRP HA 1 21 TRP HE3 3.400 . 4.900 4.487 4.252 4.594 . 0 0 "[ . 1]" 1
147 1 21 TRP HE3 1 22 VAL HA 4.300 . 6.000 3.639 3.059 3.990 . 0 0 "[ . 1]" 1
148 1 19 VAL QG 1 21 TRP HE3 3.400 . 4.900 3.731 3.168 4.458 . 0 0 "[ . 1]" 1
149 1 19 VAL QG 1 21 TRP HD1 3.700 . 5.200 4.252 3.663 4.640 . 0 0 "[ . 1]" 1
150 1 2 SER H 1 14 PHE HZ 3.700 . 5.400 3.417 2.703 4.046 . 0 0 "[ . 1]" 1
151 1 2 SER H 1 14 PHE QE 3.500 . 5.000 4.183 3.459 4.651 . 0 0 "[ . 1]" 1
152 1 8 ASP H 1 9 LEU H 2.800 . 3.800 3.321 2.485 3.998 0.198 7 0 "[ . 1]" 1
153 1 3 CYS H 1 4 THR H 3.300 . 4.700 4.095 3.830 4.249 . 0 0 "[ . 1]" 1
154 1 11 CYS H 1 12 MET H 2.400 . 3.100 2.631 2.447 2.717 . 0 0 "[ . 1]" 1
155 1 10 GLU H 1 11 CYS H 2.600 . 3.400 2.632 2.552 2.778 . 0 0 "[ . 1]" 1
156 1 13 ASN H 1 14 PHE H 2.400 . 3.100 2.849 2.647 2.969 . 0 0 "[ . 1]" 1
157 1 9 LEU H 1 10 GLU H 2.600 . 3.400 2.673 2.512 2.776 . 0 0 "[ . 1]" 1
158 1 22 VAL H 1 23 ASN H 3.100 . 4.300 3.144 2.174 4.280 . 0 0 "[ . 1]" 1
159 1 20 ILE H 1 21 TRP H 2.800 . 3.800 2.335 2.108 2.552 . 0 0 "[ . 1]" 1
160 1 21 TRP H 1 21 TRP HE3 3.200 . 4.500 4.361 4.111 4.582 0.082 2 0 "[ . 1]" 1
161 1 21 TRP H 1 21 TRP HD1 2.900 . 4.000 2.714 2.453 3.171 . 0 0 "[ . 1]" 1
162 1 12 MET H 1 13 ASN H 2.600 . 3.400 2.559 2.442 2.691 . 0 0 "[ . 1]" 1
163 1 6 MET H 1 7 SER H 4.200 . 6.000 4.441 4.314 4.532 . 0 0 "[ . 1]" 1
164 1 19 VAL H 1 20 ILE H 3.700 . 5.400 3.966 2.763 4.583 . 0 0 "[ . 1]" 1
165 1 16 HIS H 1 17 LYS H 2.500 . 3.300 2.451 2.276 2.701 . 0 0 "[ . 1]" 1
166 1 13 ASN H 1 13 ASN HD22 4.000 . 6.000 4.297 4.223 4.420 . 0 0 "[ . 1]" 1
167 1 13 ASN H 1 13 ASN HD21 4.800 . 6.000 3.714 2.676 3.905 . 0 0 "[ . 1]" 1
168 1 21 TRP HD1 1 22 VAL H 2.900 . 6.000 5.475 5.047 5.803 . 0 0 "[ . 1]" 1
169 1 7 SER HA 1 7 SER HB2 2.300 . 2.900 2.865 2.480 3.028 0.128 8 0 "[ . 1]" 1
170 1 7 SER HA 1 7 SER HB3 2.600 . 3.500 2.485 2.390 3.035 . 0 0 "[ . 1]" 1
171 1 3 CYS HA 1 4 THR HA 3.900 . 5.800 4.422 4.340 4.508 . 0 0 "[ . 1]" 1
172 1 3 CYS HA 1 3 CYS HB2 2.700 . 3.600 2.947 2.536 3.031 . 0 0 "[ . 1]" 1
173 1 3 CYS HA 1 11 CYS QB 3.700 . 5.400 3.957 3.467 4.544 . 0 0 "[ . 1]" 1
174 1 16 HIS HA 1 16 HIS QB 2.200 . 2.800 2.408 2.166 2.480 . 0 0 "[ . 1]" 1
175 1 10 GLU HA 1 10 GLU QG 2.300 . 2.900 2.707 2.393 2.896 . 0 0 "[ . 1]" 1
176 1 6 MET HA 1 6 MET HG3 2.600 . 3.400 2.538 2.255 2.692 . 0 0 "[ . 1]" 1
177 1 6 MET HA 1 6 MET HG2 3.000 . 4.100 3.369 2.946 3.685 . 0 0 "[ . 1]" 1
178 1 12 MET HA 1 16 HIS QB 2.800 . 3.800 3.685 2.918 3.865 0.065 8 0 "[ . 1]" 1
179 1 13 ASN HA 1 13 ASN QB 2.200 . 2.800 2.422 2.382 2.492 . 0 0 "[ . 1]" 1
180 1 8 ASP HA 1 11 CYS QB 2.300 . 3.000 2.876 2.604 3.051 0.051 3 0 "[ . 1]" 1
181 1 13 ASN HA 1 16 HIS QB 3.000 . 4.200 3.895 3.566 4.303 0.103 7 0 "[ . 1]" 1
182 1 1 CYS HA 1 1 CYS HB2 2.200 . 2.800 2.860 2.453 3.032 0.232 7 0 "[ . 1]" 1
183 1 8 ASP HA 1 8 ASP HB2 2.800 . 3.700 2.659 2.354 3.017 . 0 0 "[ . 1]" 1
184 1 8 ASP HA 1 8 ASP HB3 2.700 . 3.600 2.672 2.459 3.025 . 0 0 "[ . 1]" 1
185 1 14 PHE HA 1 14 PHE HB3 2.700 . 3.600 2.673 2.592 2.817 . 0 0 "[ . 1]" 1
186 1 23 ASN HA 1 23 ASN HB3 2.800 . 3.800 2.808 2.398 3.029 . 0 0 "[ . 1]" 1
187 1 6 MET HA 1 6 MET HB3 2.600 . 3.400 2.993 2.861 3.025 . 0 0 "[ . 1]" 1
188 1 6 MET HA 1 6 MET HB2 2.300 . 3.000 2.553 2.376 2.829 . 0 0 "[ . 1]" 1
189 1 10 GLU HA 1 10 GLU HB3 2.300 . 3.000 2.915 2.508 3.021 0.021 2 0 "[ . 1]" 1
190 1 9 LEU HA 1 9 LEU HG 2.400 . 3.100 3.109 3.076 3.132 0.032 9 0 "[ . 1]" 1
191 1 20 ILE HA 1 20 ILE HB 2.400 . 3.100 2.594 2.482 2.791 . 0 0 "[ . 1]" 1
192 1 17 LYS HA 1 17 LYS HB3 2.800 . 3.700 2.483 2.422 2.546 . 0 0 "[ . 1]" 1
193 1 19 VAL HA 1 19 VAL HB 2.500 . 3.300 2.693 2.400 3.028 . 0 0 "[ . 1]" 1
194 1 4 THR HA 1 4 THR MG 2.400 . 3.100 2.407 2.270 3.201 0.101 1 0 "[ . 1]" 1
195 1 9 LEU HA 1 9 LEU MD2 3.000 . 4.100 3.888 3.869 3.911 . 0 0 "[ . 1]" 1
196 1 9 LEU HA 1 9 LEU MD1 2.400 . 3.100 2.084 2.034 2.146 . 0 0 "[ . 1]" 1
197 1 22 VAL HA 1 22 VAL QG 2.600 . 3.400 2.283 2.120 2.387 . 0 0 "[ . 1]" 1
198 1 19 VAL HA 1 19 VAL QG 2.600 . 3.000 2.195 2.075 2.281 . 0 0 "[ . 1]" 1
199 1 17 LYS HA 1 17 LYS QG 2.800 . 3.800 3.085 2.340 3.343 . 0 0 "[ . 1]" 1
200 1 11 CYS QB 1 12 MET HA 3.000 . 4.100 4.106 4.037 4.176 0.076 9 0 "[ . 1]" 1
201 1 1 CYS HA 1 1 CYS HB3 2.500 . 3.300 2.571 2.406 3.032 . 0 0 "[ . 1]" 1
202 1 14 PHE HA 1 14 PHE HB2 2.300 . 2.900 2.286 2.226 2.331 . 0 0 "[ . 1]" 1
203 1 14 PHE HA 1 15 CYS HB2 3.000 . 6.000 5.660 5.466 5.830 . 0 0 "[ . 1]" 1
204 1 23 ASN HA 1 23 ASN HB2 2.400 . 3.100 2.616 2.385 3.025 . 0 0 "[ . 1]" 1
205 1 20 ILE HA 1 20 ILE MG 2.400 . 3.100 3.164 3.064 3.200 0.100 8 0 "[ . 1]" 1
206 1 20 ILE HA 1 20 ILE HG13 3.300 . 4.700 2.764 2.448 2.987 . 0 0 "[ . 1]" 1
207 1 24 ARG HA 1 24 ARG HB2 2.400 . 3.100 2.654 2.382 3.021 . 0 0 "[ . 1]" 1
208 1 17 LYS HA 1 17 LYS HB2 2.300 . 3.000 2.609 2.414 3.014 0.014 3 0 "[ . 1]" 1
209 1 3 CYS HB3 1 6 MET HB3 3.600 . 6.000 2.262 1.747 3.135 . 0 0 "[ . 1]" 1
210 1 6 MET ME 1 14 PHE HB3 3.200 . 4.500 3.815 3.358 3.955 . 0 0 "[ . 1]" 1
211 1 12 MET HB3 1 12 MET HG2 2.200 . 2.800 2.482 2.415 2.517 . 0 0 "[ . 1]" 1
212 1 16 HIS QB 1 19 VAL QG 3.000 . 4.100 2.998 2.427 3.839 . 0 0 "[ . 1]" 1
213 1 18 ASP HB3 1 19 VAL QG 4.400 . 6.000 4.877 4.685 5.057 . 0 0 "[ . 1]" 1
214 1 19 VAL QG 1 21 TRP HB3 3.800 . 5.600 5.065 4.486 5.268 . 0 0 "[ . 1]" 1
215 1 4 THR MG 1 5 ASP HB2 3.100 . 4.300 3.318 2.823 4.528 0.228 1 0 "[ . 1]" 1
216 1 20 ILE HB 1 20 ILE MD 2.100 . 2.700 1.987 1.981 1.995 . 0 0 "[ . 1]" 1
217 1 20 ILE MD 1 20 ILE HG13 2.300 . 2.900 1.997 1.991 2.003 . 0 0 "[ . 1]" 1
218 1 21 TRP HA 1 22 VAL QG 3.200 . 4.400 4.106 3.841 4.361 . 0 0 "[ . 1]" 1
219 1 18 ASP HA 1 19 VAL QG 3.700 . 5.500 3.891 3.482 4.477 . 0 0 "[ . 1]" 1
220 1 3 CYS HB2 1 6 MET HB2 3.800 . 5.600 4.680 3.875 5.599 . 0 0 "[ . 1]" 1
221 1 24 ARG HA 1 24 ARG HB3 2.500 . 3.300 2.670 2.330 3.018 . 0 0 "[ . 1]" 1
222 1 24 ARG HA 1 24 ARG QG 4.100 . 6.000 2.786 2.318 3.480 . 0 0 "[ . 1]" 1
223 1 1 CYS HA 1 2 SER HB3 3.800 . 5.600 5.528 4.664 5.793 0.193 6 0 "[ . 1]" 1
224 1 18 ASP HA 1 19 VAL HA 3.700 . 5.400 4.790 4.462 5.159 . 0 0 "[ . 1]" 1
225 1 21 TRP HA 1 22 VAL HA 4.100 . 6.000 4.615 4.475 4.755 . 0 0 "[ . 1]" 1
226 1 3 CYS HA 1 4 THR MG 4.600 . 6.000 5.370 3.973 5.554 . 0 0 "[ . 1]" 1
227 1 13 ASN HA 1 16 HIS H 3.400 . 4.800 4.014 3.783 4.167 . 0 0 "[ . 1]" 1
228 1 19 VAL HB 1 21 TRP HE1 5.500 . 6.000 4.313 2.904 5.766 . 0 0 "[ . 1]" 1
229 1 11 CYS HA 1 12 MET H 2.900 . 4.000 3.535 3.488 3.560 . 0 0 "[ . 1]" 1
230 1 11 CYS H 1 11 CYS QB 2.400 . 3.100 2.252 2.207 2.299 . 0 0 "[ . 1]" 1
231 1 10 GLU H 1 11 CYS QB 4.800 . 6.000 4.391 4.260 4.538 . 0 0 "[ . 1]" 1
232 1 16 HIS HD2 1 19 VAL QG 4.000 . 6.000 4.691 3.348 5.897 . 0 0 "[ . 1]" 1
233 1 10 GLU HB2 1 13 ASN HD22 4.200 . 6.000 5.203 4.444 6.620 0.620 2 1 "[ + . 1]" 1
234 1 21 TRP HA 1 21 TRP HB2 2.800 . 3.800 2.599 2.522 2.653 . 0 0 "[ . 1]" 1
235 1 11 CYS QB 1 12 MET HG2 3.700 . 5.400 4.240 4.228 4.271 . 0 0 "[ . 1]" 1
236 1 22 VAL QG 1 23 ASN HB3 4.100 . 6.000 4.173 3.140 5.384 . 0 0 "[ . 1]" 1
237 1 9 LEU MD2 1 13 ASN QB 4.300 . 6.000 5.435 4.909 5.742 . 0 0 "[ . 1]" 1
238 1 6 MET HB3 1 11 CYS H 5.600 . 6.000 4.400 3.320 5.198 . 0 0 "[ . 1]" 1
239 1 20 ILE MG 1 21 TRP H 2.700 . 3.600 2.715 2.580 3.006 . 0 0 "[ . 1]" 1
240 1 4 THR MG 1 5 ASP HB3 3.200 . 4.500 3.891 3.124 4.531 0.031 10 0 "[ . 1]" 1
241 1 11 CYS HA 1 13 ASN H 4.400 . 6.000 4.204 4.027 4.468 . 0 0 "[ . 1]" 1
242 1 14 PHE QE 1 15 CYS HB3 4.000 . 6.000 4.583 4.195 5.545 . 0 0 "[ . 1]" 1
243 1 3 CYS HA 1 6 MET ME 2.900 . 4.000 3.054 1.869 4.004 0.004 7 0 "[ . 1]" 1
244 1 3 CYS HA 1 6 MET HB3 4.400 . 6.000 3.035 2.413 3.696 . 0 0 "[ . 1]" 1
245 1 3 CYS HB2 1 6 MET ME 3.700 . 5.400 4.870 3.717 5.485 0.085 6 0 "[ . 1]" 1
246 1 6 MET ME 1 14 PHE HB2 3.100 . 4.300 4.401 4.105 4.542 0.242 1 0 "[ . 1]" 1
247 1 20 ILE MG 1 21 TRP HB2 4.300 . 6.000 4.561 4.462 4.677 . 0 0 "[ . 1]" 1
248 1 20 ILE MG 1 21 TRP HB3 3.300 . 4.700 3.306 3.173 3.486 . 0 0 "[ . 1]" 1
249 1 18 ASP HB2 1 20 ILE MD 3.600 . 6.000 5.128 3.523 5.893 . 0 0 "[ . 1]" 1
250 1 18 ASP HB3 1 20 ILE MD 4.200 . 6.000 4.757 4.288 4.993 . 0 0 "[ . 1]" 1
251 1 4 THR MG 1 5 ASP H 3.100 . 4.300 3.005 2.282 3.360 . 0 0 "[ . 1]" 1
252 1 5 ASP H 1 5 ASP HB3 3.100 . 4.300 3.752 2.698 4.122 . 0 0 "[ . 1]" 1
253 1 5 ASP H 1 5 ASP HB2 3.500 . 5.000 3.341 2.974 3.628 . 0 0 "[ . 1]" 1
254 1 5 ASP H 1 5 ASP HA 2.500 . 3.300 2.337 2.266 2.912 . 0 0 "[ . 1]" 1
255 1 4 THR HA 1 5 ASP H 2.400 . 3.100 2.274 2.117 3.405 0.305 1 0 "[ . 1]" 1
256 1 4 THR HB 1 5 ASP H 3.800 . 5.600 4.238 3.985 4.403 . 0 0 "[ . 1]" 1
257 1 7 SER HA 1 8 ASP H 2.600 . 3.400 2.358 2.092 2.762 . 0 0 "[ . 1]" 1
258 1 8 ASP H 1 8 ASP HA 3.000 . 4.100 2.576 2.279 2.900 . 0 0 "[ . 1]" 1
259 1 7 SER HB2 1 8 ASP H 3.000 . 4.100 3.599 1.862 4.419 0.319 6 0 "[ . 1]" 1
260 1 2 SER QB 1 3 CYS H 3.200 . 4.500 3.600 3.005 3.973 . 0 0 "[ . 1]" 1
261 1 2 SER HA 1 3 CYS H 2.200 . 2.800 2.174 2.132 2.208 . 0 0 "[ . 1]" 1
262 1 7 SER HB3 1 8 ASP H 3.300 . 4.700 3.462 2.036 4.133 . 0 0 "[ . 1]" 1
263 1 8 ASP H 1 8 ASP HB3 2.900 . 4.000 3.219 2.352 3.985 . 0 0 "[ . 1]" 1
264 1 8 ASP H 1 8 ASP HB2 3.200 . 4.500 3.125 2.405 3.647 . 0 0 "[ . 1]" 1
265 1 3 CYS H 1 3 CYS HB3 2.700 . 3.600 3.596 3.277 3.676 0.076 10 0 "[ . 1]" 1
266 1 3 CYS H 1 11 CYS QB 3.700 . 5.400 4.995 4.749 5.392 . 0 0 "[ . 1]" 1
267 1 11 CYS H 1 11 CYS HA 2.800 . 3.800 2.824 2.807 2.856 . 0 0 "[ . 1]" 1
268 1 10 GLU HA 1 11 CYS H 3.100 . 4.300 3.509 3.489 3.537 . 0 0 "[ . 1]" 1
269 1 8 ASP HA 1 11 CYS H 3.300 . 4.700 3.683 3.445 3.919 . 0 0 "[ . 1]" 1
270 1 11 CYS HA 1 15 CYS H 3.000 . 4.100 4.047 3.784 4.185 0.085 4 0 "[ . 1]" 1
271 1 13 ASN HA 1 15 CYS H 3.800 . 5.600 4.455 4.098 4.741 . 0 0 "[ . 1]" 1
272 1 12 MET HA 1 15 CYS H 3.100 . 4.300 3.611 3.232 3.911 . 0 0 "[ . 1]" 1
273 1 14 PHE H 1 14 PHE HA 2.500 . 3.300 2.857 2.818 2.909 . 0 0 "[ . 1]" 1
274 1 13 ASN HA 1 14 PHE H 2.900 . 3.900 3.581 3.520 3.608 . 0 0 "[ . 1]" 1
275 1 11 CYS HA 1 14 PHE H 3.500 . 5.000 3.672 3.528 3.917 . 0 0 "[ . 1]" 1
276 1 8 ASP HA 1 9 LEU H 2.700 . 3.600 3.536 3.493 3.567 . 0 0 "[ . 1]" 1
277 1 9 LEU H 1 9 LEU HA 2.700 . 3.600 2.810 2.790 2.857 . 0 0 "[ . 1]" 1
278 1 7 SER HA 1 9 LEU H 3.700 . 5.500 4.821 4.147 5.430 . 0 0 "[ . 1]" 1
279 1 7 SER HB2 1 9 LEU H 3.500 . 5.000 4.167 3.100 4.798 . 0 0 "[ . 1]" 1
280 1 22 VAL HA 1 23 ASN H 2.300 . 2.900 2.711 2.100 3.289 0.389 10 0 "[ . 1]" 1
281 1 9 LEU HA 1 12 MET H 2.900 . 3.900 3.397 3.229 3.528 . 0 0 "[ . 1]" 1
282 1 7 SER H 1 7 SER HB3 2.400 . 3.100 3.312 2.513 3.651 0.551 7 3 "[ . +*-1]" 1
283 1 2 SER HA 1 4 THR H 3.800 . 5.600 5.218 5.006 5.632 0.032 10 0 "[ . 1]" 1
284 1 13 ASN HA 1 17 LYS H 3.800 . 5.600 4.582 3.094 5.616 0.016 9 0 "[ . 1]" 1
285 1 6 MET H 1 6 MET HA 2.700 . 3.600 2.906 2.775 2.943 . 0 0 "[ . 1]" 1
286 1 5 ASP HA 1 6 MET H 2.600 . 3.400 2.928 2.540 3.454 0.054 7 0 "[ . 1]" 1
287 1 14 PHE HA 1 16 HIS H 4.200 . 6.000 4.519 4.275 4.736 . 0 0 "[ . 1]" 1
288 1 12 MET HA 1 16 HIS H 2.900 . 3.900 3.499 3.329 3.854 . 0 0 "[ . 1]" 1
289 1 10 GLU H 1 10 GLU HA 2.500 . 3.300 2.806 2.758 2.838 . 0 0 "[ . 1]" 1
290 1 7 SER HB2 1 10 GLU H 4.000 . 6.000 3.588 2.376 4.310 . 0 0 "[ . 1]" 1
291 1 10 GLU HB3 1 11 CYS H 2.700 . 3.600 2.891 2.542 3.615 0.015 3 0 "[ . 1]" 1
292 1 10 GLU HB2 1 11 CYS H 3.500 . 5.000 3.575 2.485 3.893 . 0 0 "[ . 1]" 1
293 1 15 CYS H 1 15 CYS HB3 2.200 . 2.800 2.548 2.391 2.690 . 0 0 "[ . 1]" 1
294 1 14 PHE H 1 14 PHE QB 2.400 . 3.100 2.263 2.121 2.387 . 0 0 "[ . 1]" 1
295 1 18 ASP H 1 18 ASP HB2 2.900 . 3.900 2.859 2.545 3.587 . 0 0 "[ . 1]" 1
296 1 21 TRP HB2 1 23 ASN H 3.300 . 4.700 4.550 3.794 4.885 0.185 2 0 "[ . 1]" 1
297 1 7 SER H 1 10 GLU HB2 2.700 . 3.600 3.368 2.415 3.669 0.069 7 0 "[ . 1]" 1
298 1 3 CYS HB2 1 4 THR H 3.300 . 4.700 4.272 3.954 4.452 . 0 0 "[ . 1]" 1
299 1 3 CYS HB3 1 4 THR H 3.900 . 5.800 4.013 3.721 4.432 . 0 0 "[ . 1]" 1
300 1 4 THR H 1 6 MET HG2 3.900 . 5.800 5.351 4.694 6.066 0.266 3 0 "[ . 1]" 1
301 1 4 THR H 1 6 MET HG3 4.300 . 6.000 5.865 5.414 6.148 0.148 1 0 "[ . 1]" 1
302 1 6 MET H 1 6 MET HG2 3.200 . 4.400 4.513 4.285 4.794 0.394 10 0 "[ . 1]" 1
303 1 6 MET H 1 6 MET HG3 3.500 . 5.000 4.553 4.433 4.742 . 0 0 "[ . 1]" 1
304 1 6 MET H 1 6 MET HB2 3.100 . 4.300 2.763 2.186 3.456 . 0 0 "[ . 1]" 1
305 1 15 CYS HB3 1 16 HIS H 2.900 . 3.900 2.822 2.491 3.129 . 0 0 "[ . 1]" 1
306 1 18 ASP HB3 1 19 VAL H 3.200 . 4.500 4.318 4.079 4.444 . 0 0 "[ . 1]" 1
307 1 11 CYS QB 1 13 ASN H 4.500 . 6.000 4.560 4.455 4.659 . 0 0 "[ . 1]" 1
308 1 21 TRP HB3 1 22 VAL H 3.700 . 5.400 4.592 4.518 4.664 . 0 0 "[ . 1]" 1
309 1 10 GLU H 1 10 GLU HB3 2.400 . 3.100 2.834 2.484 3.463 0.363 5 0 "[ . 1]" 1
310 1 10 GLU H 1 10 GLU QG 3.500 . 5.000 3.669 2.187 4.071 . 0 0 "[ . 1]" 1
311 1 9 LEU H 1 9 LEU QB 2.300 . 3.000 2.240 2.224 2.268 . 0 0 "[ . 1]" 1
312 1 9 LEU H 1 10 GLU HB3 4.100 . 6.000 5.239 4.647 6.069 0.069 5 0 "[ . 1]" 1
313 1 6 MET HB3 1 7 SER H 2.900 . 4.000 3.859 3.318 4.077 0.077 5 0 "[ . 1]" 1
314 1 21 TRP H 1 22 VAL QG 3.900 . 5.800 3.735 3.329 4.070 . 0 0 "[ . 1]" 1
315 1 20 ILE HG13 1 21 TRP H 3.400 . 4.900 4.649 4.357 4.946 0.046 3 0 "[ . 1]" 1
316 1 19 VAL HB 1 21 TRP H 4.100 . 6.000 3.624 2.610 5.014 . 0 0 "[ . 1]" 1
317 1 19 VAL HB 1 20 ILE H 3.100 . 4.300 3.706 2.942 4.428 0.128 8 0 "[ . 1]" 1
318 1 6 MET H 1 6 MET HB3 2.600 . 3.400 2.748 2.517 3.232 . 0 0 "[ . 1]" 1
319 1 17 LYS HG2 1 19 VAL H 4.300 . 6.000 5.819 4.971 6.513 0.513 6 1 "[ .+ 1]" 1
320 1 17 LYS HB3 1 19 VAL H 3.700 . 6.000 5.505 4.093 6.696 0.696 10 1 "[ . +]" 1
321 1 9 LEU MD1 1 13 ASN H 5.800 . 6.000 4.303 4.053 4.491 . 0 0 "[ . 1]" 1
322 1 9 LEU HG 1 13 ASN H 5.600 . 6.000 4.482 4.098 4.744 . 0 0 "[ . 1]" 1
323 1 9 LEU QB 1 13 ASN H 5.400 . 6.000 5.308 5.126 5.526 . 0 0 "[ . 1]" 1
324 1 20 ILE MG 1 22 VAL H 3.400 . 4.800 4.277 4.003 4.670 . 0 0 "[ . 1]" 1
325 1 9 LEU QB 1 10 GLU H 3.000 . 4.100 2.523 2.420 2.667 . 0 0 "[ . 1]" 1
326 1 9 LEU MD2 1 10 GLU H 6.000 . 6.000 4.243 4.120 4.375 . 0 0 "[ . 1]" 1
327 1 9 LEU MD1 1 10 GLU H 6.000 . 6.000 4.496 4.442 4.540 . 0 0 "[ . 1]" 1
328 1 9 LEU HB3 1 13 ASN HD22 4.400 . 6.000 4.474 3.869 5.095 . 0 0 "[ . 1]" 1
329 1 9 LEU MD1 1 13 ASN HD21 4.900 . 6.000 4.666 3.097 5.194 . 0 0 "[ . 1]" 1
330 1 6 MET ME 1 14 PHE QR 2.500 . 3.300 2.680 2.398 3.026 . 0 0 "[ . 1]" 1
331 1 6 MET ME 1 14 PHE HZ 3.300 . 4.600 3.655 3.274 4.241 . 0 0 "[ . 1]" 1
332 1 21 TRP HB2 1 21 TRP HE3 2.700 . 3.600 2.628 2.434 2.712 . 0 0 "[ . 1]" 1
333 1 21 TRP HB3 1 21 TRP HE3 3.900 . 5.800 4.137 3.999 4.184 . 0 0 "[ . 1]" 1
334 1 20 ILE MG 1 21 TRP HE3 4.000 . 6.000 6.052 6.011 6.115 0.115 2 0 "[ . 1]" 1
335 1 20 ILE MG 1 21 TRP HD1 3.900 . 5.800 2.722 2.334 3.502 . 0 0 "[ . 1]" 1
336 1 19 VAL QG 1 21 TRP HZ3 4.000 . 6.000 3.594 3.104 4.369 . 0 0 "[ . 1]" 1
337 1 4 THR H 1 5 ASP H 3.000 . 4.200 3.994 1.703 4.305 0.105 5 0 "[ . 1]" 1
338 1 5 ASP H 1 6 MET H 2.900 . 4.000 2.684 2.500 3.064 . 0 0 "[ . 1]" 1
339 1 2 SER H 1 3 CYS H 3.300 . 4.700 4.240 4.108 4.475 . 0 0 "[ . 1]" 1
340 1 7 SER H 1 8 ASP H 2.900 . 4.000 4.238 3.988 4.457 0.457 2 0 "[ . 1]" 1
341 1 15 CYS H 1 16 HIS H 2.200 . 2.800 2.431 2.247 2.664 . 0 0 "[ . 1]" 1
342 1 17 LYS H 1 18 ASP H 2.600 . 3.400 2.548 2.307 2.934 . 0 0 "[ . 1]" 1
343 1 18 ASP H 1 19 VAL H 2.600 . 3.500 2.422 1.714 3.459 . 0 0 "[ . 1]" 1
344 1 15 CYS H 1 17 LYS H 3.000 . 4.200 3.919 3.773 4.216 0.016 3 0 "[ . 1]" 1
345 1 21 TRP H 1 22 VAL H 2.600 . 3.500 2.919 2.637 3.441 . 0 0 "[ . 1]" 1
346 1 2 SER HA 1 2 SER QB 2.500 . 3.300 2.359 2.328 2.389 . 0 0 "[ . 1]" 1
347 1 4 THR HA 1 4 THR HB 2.200 . 2.800 2.942 2.447 3.002 0.202 8 0 "[ . 1]" 1
348 1 3 CYS HA 1 3 CYS HB3 2.500 . 3.300 2.346 2.242 2.469 . 0 0 "[ . 1]" 1
349 1 5 ASP HA 1 5 ASP HB2 2.700 . 3.600 2.720 2.439 3.031 . 0 0 "[ . 1]" 1
350 1 14 PHE HA 1 14 PHE QB 2.600 . 3.400 2.161 2.147 2.173 . 0 0 "[ . 1]" 1
351 1 11 CYS HA 1 11 CYS QB 2.100 . 2.700 2.381 2.345 2.425 . 0 0 "[ . 1]" 1
352 1 17 LYS HA 1 18 ASP HB3 4.500 . 6.000 6.130 5.558 6.313 0.313 9 0 "[ . 1]" 1
353 1 17 LYS HA 1 18 ASP HB2 4.300 . 6.000 5.293 4.174 5.714 . 0 0 "[ . 1]" 1
354 1 4 THR HB 1 4 THR MG 2.200 . 2.800 2.133 2.129 2.137 . 0 0 "[ . 1]" 1
355 1 12 MET HB3 1 13 ASN HA 3.600 . 5.200 4.530 4.480 4.589 . 0 0 "[ . 1]" 1
356 1 10 GLU HA 1 13 ASN QB 2.200 . 2.800 2.507 2.083 2.671 . 0 0 "[ . 1]" 1
357 1 12 MET HA 1 15 CYS HB3 2.900 . 3.900 2.871 2.149 3.438 . 0 0 "[ . 1]" 1
358 1 12 MET HA 1 12 MET HG2 2.800 . 3.800 2.480 2.416 2.636 . 0 0 "[ . 1]" 1
359 1 9 LEU HA 1 12 MET HG2 3.600 . 5.200 4.879 4.070 5.245 0.045 3 0 "[ . 1]" 1
360 1 6 MET HG3 1 10 GLU QG 2.600 . 3.500 2.867 2.020 4.024 0.524 3 1 "[ + . 1]" 1
361 1 11 CYS QB 1 12 MET HG3 2.700 . 3.600 3.312 3.005 3.447 . 0 0 "[ . 1]" 1
362 1 11 CYS HB3 1 12 MET HG2 3.100 . 4.300 4.330 4.316 4.362 0.062 6 0 "[ . 1]" 1
363 1 6 MET HB3 1 6 MET HG3 2.400 . 3.100 2.802 2.513 3.001 . 0 0 "[ . 1]" 1
364 1 6 MET HB3 1 6 MET HG2 2.500 . 3.300 2.356 2.294 2.424 . 0 0 "[ . 1]" 1
365 1 10 GLU HB2 1 10 GLU QG 2.200 . 2.800 2.318 2.160 2.371 . 0 0 "[ . 1]" 1
366 1 12 MET HB2 1 12 MET HG2 2.600 . 3.400 3.008 3.005 3.012 . 0 0 "[ . 1]" 1
367 1 6 MET HB3 1 11 CYS QB 3.000 . 4.100 3.018 2.239 4.078 . 0 0 "[ . 1]" 1
368 1 20 ILE HA 1 20 ILE HG12 2.700 . 3.600 3.611 3.524 3.688 0.088 8 0 "[ . 1]" 1
369 1 19 VAL QG 1 20 ILE HA 4.100 . 6.000 4.148 3.867 4.236 . 0 0 "[ . 1]" 1
370 1 9 LEU HA 1 9 LEU QB 2.200 . 2.800 2.354 2.343 2.368 . 0 0 "[ . 1]" 1
371 1 19 VAL HA 1 20 ILE HB 3.800 . 5.600 4.477 4.040 5.162 . 0 0 "[ . 1]" 1
372 1 12 MET HA 1 12 MET HB3 2.300 . 3.000 2.486 2.447 2.505 . 0 0 "[ . 1]" 1
373 1 3 CYS HB2 1 6 MET HB3 3.000 . 4.200 3.442 2.273 4.204 0.004 10 0 "[ . 1]" 1
374 1 10 GLU HB3 1 11 CYS QB 3.300 . 4.600 4.255 3.896 4.980 0.380 3 0 "[ . 1]" 1
375 1 11 CYS QB 1 12 MET HB2 4.400 . 6.000 4.664 4.485 4.882 . 0 0 "[ . 1]" 1
376 1 12 MET HB3 1 12 MET HG3 2.400 . 3.100 3.006 3.001 3.010 . 0 0 "[ . 1]" 1
377 1 12 MET HB2 1 12 MET HG3 2.100 . 2.700 2.404 2.372 2.469 . 0 0 "[ . 1]" 1
378 1 21 TRP HB2 1 22 VAL QG 3.700 . 5.400 5.074 4.679 5.322 . 0 0 "[ . 1]" 1
379 1 21 TRP HB3 1 22 VAL QG 3.700 . 5.400 5.436 5.006 5.634 0.234 7 0 "[ . 1]" 1
380 1 22 VAL QG 1 23 ASN HB2 3.800 . 5.600 3.715 2.908 4.850 . 0 0 "[ . 1]" 1
381 1 18 ASP HB3 1 20 ILE MD 4.700 . 6.000 4.949 4.517 5.263 . 0 0 "[ . 1]" 1
382 1 19 VAL QG 1 21 TRP HB2 5.500 . 6.000 4.765 4.060 5.207 . 0 0 "[ . 1]" 1
383 1 18 ASP HB2 1 19 VAL QG . . 5.200 4.591 3.756 5.000 . 0 0 "[ . 1]" 1
384 1 18 ASP HB2 1 20 ILE MD 3.800 . 6.000 5.511 4.184 6.146 0.146 2 0 "[ . 1]" 1
385 1 20 ILE HB 1 20 ILE MG 2.200 . 2.800 2.124 2.120 2.127 . 0 0 "[ . 1]" 1
386 1 20 ILE MD 1 20 ILE HG12 2.000 . 2.500 1.965 1.955 1.976 . 0 0 "[ . 1]" 1
387 1 11 CYS HA 1 14 PHE QB 2.600 . 6.000 4.071 3.495 4.457 . 0 0 "[ . 1]" 1
388 1 3 CYS HB3 1 6 MET HG3 3.100 . 4.300 4.528 3.652 5.070 0.770 8 3 "[ . +-*]" 1
389 1 6 MET HB2 1 7 SER H 2.500 . 6.000 4.187 3.944 4.486 . 0 0 "[ . 1]" 1
390 1 6 MET HG2 1 11 CYS H 6.000 . 6.000 3.175 2.725 3.729 . 0 0 "[ . 1]" 1
391 1 14 PHE QD 1 15 CYS HB3 3.800 . 5.600 4.509 4.018 5.252 . 0 0 "[ . 1]" 1
392 1 3 CYS HB3 1 4 THR HA 4.300 . 6.000 5.240 4.791 5.771 . 0 0 "[ . 1]" 1
393 1 6 MET ME 1 6 MET HG2 2.700 . 3.600 2.867 2.434 3.406 . 0 0 "[ . 1]" 1
394 1 6 MET ME 1 6 MET HG3 2.500 . 3.300 3.023 2.467 3.391 0.091 6 0 "[ . 1]" 1
395 1 6 MET HB2 1 6 MET ME 2.400 . 3.100 2.045 1.869 2.442 . 0 0 "[ . 1]" 1
396 1 2 SER QB 1 4 THR MG 4.700 . 6.000 5.008 3.402 5.762 . 0 0 "[ . 1]" 1
397 1 3 CYS HA 1 6 MET HG2 4.900 . 6.000 4.343 3.643 5.210 . 0 0 "[ . 1]" 1
398 1 3 CYS HA 1 6 MET HG3 6.000 . 6.000 5.217 4.814 5.711 . 0 0 "[ . 1]" 1
399 1 6 MET HG3 1 11 CYS QB 3.000 . 4.100 3.987 3.160 5.036 0.936 3 1 "[ + . 1]" 1
400 1 6 MET ME 1 14 PHE QB 2.700 . 3.600 3.594 3.214 3.703 0.103 10 0 "[ . 1]" 1
401 1 6 MET ME 1 11 CYS QB 3.500 . 5.000 4.196 2.991 4.850 . 0 0 "[ . 1]" 1
402 1 9 LEU HA 1 12 MET ME 3.300 . 4.600 2.191 1.979 3.921 0.021 8 0 "[ . 1]" 1
403 1 9 LEU MD1 1 12 MET ME 3.300 . 4.700 2.111 1.866 2.911 0.034 4 0 "[ . 1]" 1
404 1 9 LEU HG 1 12 MET ME 3.600 . 5.200 4.144 3.904 5.142 . 0 0 "[ . 1]" 1
405 1 9 LEU QB 1 12 MET ME 4.400 . 6.000 3.480 3.233 4.901 . 0 0 "[ . 1]" 1
406 1 6 MET HB2 1 6 MET HG3 2.300 . 2.900 2.678 2.425 2.990 0.090 6 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 1.905
_Distance_constraint_stats_list.Viol_max 0.049
_Distance_constraint_stats_list.Viol_rms 0.0104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0238
_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 9 LEU 0.022 0.020 7 0 "[ . 1]"
1 10 GLU 0.162 0.049 1 0 "[ . 1]"
1 11 CYS 0.006 0.006 6 0 "[ . 1]"
1 13 ASN 0.022 0.020 7 0 "[ . 1]"
1 14 PHE 0.162 0.049 1 0 "[ . 1]"
1 15 CYS 0.006 0.006 6 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 9 LEU O 1 13 ASN H 1.900 . 2.250 2.064 1.888 2.270 0.020 7 0 "[ . 1]" 2
2 1 10 GLU O 1 14 PHE H 1.900 . 2.250 2.149 1.897 2.299 0.049 1 0 "[ . 1]" 2
3 1 11 CYS O 1 15 CYS H 1.900 . 2.250 2.106 1.984 2.256 0.006 6 0 "[ . 1]" 2
4 1 9 LEU O 1 13 ASN N 2.900 2.400 3.400 2.921 2.789 3.174 . 0 0 "[ . 1]" 2
5 1 10 GLU O 1 14 PHE N 2.900 2.400 3.400 3.106 2.880 3.271 . 0 0 "[ . 1]" 2
6 1 11 CYS O 1 15 CYS N 2.900 2.400 3.400 2.967 2.753 3.129 . 0 0 "[ . 1]" 2
stop_
save_
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