NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371645 |
1cnn   |
4500 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cnn
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 307
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 205.627
_Distance_constraint_stats_list.Viol_max 0.154
_Distance_constraint_stats_list.Viol_rms 0.0118
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0395
_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 0.205 0.029 5 0 "[ . 1 . ]"
1 2 LYS 0.833 0.154 13 0 "[ . 1 . ]"
1 3 GLY 0.412 0.091 11 0 "[ . 1 . ]"
1 4 LYS 0.521 0.057 6 0 "[ . 1 . ]"
1 5 GLY 0.666 0.056 9 0 "[ . 1 . ]"
1 6 ALA 0.261 0.056 9 0 "[ . 1 . ]"
1 7 PRO 0.067 0.025 10 0 "[ . 1 . ]"
1 8 CYS 4.026 0.121 2 0 "[ . 1 . ]"
1 9 ARG 0.002 0.002 8 0 "[ . 1 . ]"
1 10 LYS 0.671 0.102 2 0 "[ . 1 . ]"
1 11 THR 1.814 0.121 11 0 "[ . 1 . ]"
1 12 MET 0.293 0.066 6 0 "[ . 1 . ]"
1 13 TYR 0.385 0.053 9 0 "[ . 1 . ]"
1 14 ASP 4.114 0.121 11 0 "[ . 1 . ]"
1 15 CYS 1.449 0.103 10 0 "[ . 1 . ]"
1 16 CYS 1.051 0.063 3 0 "[ . 1 . ]"
1 17 SER 0.301 0.045 5 0 "[ . 1 . ]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 20 CYS 1.601 0.121 2 0 "[ . 1 . ]"
1 21 GLY 0.157 0.050 16 0 "[ . 1 . ]"
1 22 ARG 0.016 0.010 16 0 "[ . 1 . ]"
1 23 ARG 0.093 0.045 1 0 "[ . 1 . ]"
1 24 GLY 0.143 0.050 16 0 "[ . 1 . ]"
1 25 LYS 1.121 0.062 9 0 "[ . 1 . ]"
1 26 CYS 1.834 0.115 14 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 1 CYS HA 1 16 CYS HA 0.000 . 6.000 4.795 4.715 4.914 . 0 0 "[ . 1 . ]" 1
2 1 1 CYS QB 1 15 CYS HB2 0.000 . 6.000 5.137 5.076 5.168 . 0 0 "[ . 1 . ]" 1
3 1 1 CYS QB 1 16 CYS HB3 0.000 . 6.000 3.798 3.720 3.854 . 0 0 "[ . 1 . ]" 1
4 1 1 CYS HA 1 14 ASP HB3 0.000 . 6.000 5.884 5.584 6.023 0.023 4 0 "[ . 1 . ]" 1
5 1 1 CYS HA 1 14 ASP HB2 0.000 . 6.000 5.878 5.557 6.029 0.029 5 0 "[ . 1 . ]" 1
6 1 2 LYS H 1 15 CYS HA 0.000 . 2.700 2.227 1.920 2.634 . 0 0 "[ . 1 . ]" 1
7 1 2 LYS H 1 14 ASP HA 0.000 . 6.000 4.609 4.386 4.842 . 0 0 "[ . 1 . ]" 1
8 1 1 CYS HA 1 2 LYS H 0.000 . 2.700 2.285 2.145 2.544 . 0 0 "[ . 1 . ]" 1
9 1 2 LYS H 1 16 CYS HA 0.000 . 5.000 4.626 4.056 5.018 0.018 4 0 "[ . 1 . ]" 1
10 1 1 CYS HB2 1 2 LYS H 0.000 . 5.000 2.582 2.078 3.062 . 0 0 "[ . 1 . ]" 1
11 1 1 CYS HB3 1 2 LYS H 0.000 . 5.000 3.825 3.538 4.105 . 0 0 "[ . 1 . ]" 1
12 1 2 LYS H 1 15 CYS HB3 0.000 . 6.000 4.534 4.215 4.992 . 0 0 "[ . 1 . ]" 1
13 1 2 LYS H 1 15 CYS HB2 0.000 . 6.000 5.155 4.830 5.520 . 0 0 "[ . 1 . ]" 1
14 1 2 LYS H 1 14 ASP HB3 0.000 . 6.000 5.242 4.990 5.389 . 0 0 "[ . 1 . ]" 1
15 1 2 LYS H 1 14 ASP HB2 0.000 . 6.000 5.894 5.718 6.021 0.021 13 0 "[ . 1 . ]" 1
16 1 2 LYS H 1 16 CYS HB2 0.000 . 6.000 5.182 4.656 5.559 . 0 0 "[ . 1 . ]" 1
17 1 2 LYS H 1 2 LYS QE 0.000 . 7.000 4.018 2.144 5.360 . 0 0 "[ . 1 . ]" 1
18 1 2 LYS H 1 2 LYS QG 0.000 . 4.500 3.302 2.706 4.036 . 0 0 "[ . 1 . ]" 1
19 1 2 LYS H 1 2 LYS HD3 0.000 . 6.000 3.816 2.339 6.061 0.061 17 0 "[ . 1 . ]" 1
20 1 2 LYS H 1 2 LYS HD2 0.000 . 6.000 3.450 2.161 5.269 . 0 0 "[ . 1 . ]" 1
21 1 2 LYS H 1 15 CYS H 0.000 . 5.000 4.443 4.210 4.612 . 0 0 "[ . 1 . ]" 1
22 1 2 LYS H 1 3 GLY H 0.000 . 5.000 4.391 4.213 4.483 . 0 0 "[ . 1 . ]" 1
23 1 2 LYS HA 1 2 LYS HD3 0.000 . 5.000 3.636 2.095 4.452 . 0 0 "[ . 1 . ]" 1
24 1 2 LYS HA 1 2 LYS HD2 0.000 . 3.500 3.021 2.144 3.654 0.154 13 0 "[ . 1 . ]" 1
25 1 2 LYS HA 1 6 ALA MB 0.000 . 7.500 3.337 3.004 3.689 . 0 0 "[ . 1 . ]" 1
26 1 2 LYS QB 1 14 ASP QB 0.000 . 8.000 4.234 3.653 4.892 . 0 0 "[ . 1 . ]" 1
27 1 2 LYS QD 1 14 ASP QB 0.000 . 8.000 4.591 3.326 5.898 . 0 0 "[ . 1 . ]" 1
28 1 2 LYS QG 1 15 CYS HB3 0.000 . 7.000 5.935 4.732 6.308 . 0 0 "[ . 1 . ]" 1
29 1 2 LYS HA 1 3 GLY H 0.000 . 2.700 2.079 2.020 2.125 . 0 0 "[ . 1 . ]" 1
30 1 3 GLY H 1 6 ALA MB 0.000 . 5.000 2.980 2.619 3.447 . 0 0 "[ . 1 . ]" 1
31 1 2 LYS HB3 1 3 GLY H 0.000 . 5.000 3.450 2.979 4.296 . 0 0 "[ . 1 . ]" 1
32 1 2 LYS HB2 1 3 GLY H 0.000 . 5.000 4.281 4.005 4.455 . 0 0 "[ . 1 . ]" 1
33 1 2 LYS HD3 1 3 GLY H 0.000 . 6.000 5.483 3.951 6.091 0.091 11 0 "[ . 1 . ]" 1
34 1 2 LYS HD2 1 3 GLY H 0.000 . 6.000 4.881 4.032 5.608 . 0 0 "[ . 1 . ]" 1
35 1 3 GLY H 1 6 ALA H 0.000 . 6.000 5.130 4.819 5.428 . 0 0 "[ . 1 . ]" 1
36 1 3 GLY H 1 4 LYS H 0.000 . 5.000 4.664 4.599 4.706 . 0 0 "[ . 1 . ]" 1
37 1 3 GLY HA3 1 16 CYS HB2 0.000 . 6.000 4.513 4.086 4.777 . 0 0 "[ . 1 . ]" 1
38 1 3 GLY HA3 1 16 CYS HB3 0.000 . 6.000 5.849 5.527 6.023 0.023 11 0 "[ . 1 . ]" 1
39 1 3 GLY HA2 1 16 CYS HB2 0.000 . 6.000 2.830 2.542 3.038 . 0 0 "[ . 1 . ]" 1
40 1 3 GLY HA2 1 16 CYS HB3 0.000 . 6.000 4.313 4.035 4.698 . 0 0 "[ . 1 . ]" 1
41 1 3 GLY HA3 1 4 LYS H 0.000 . 3.500 2.684 2.543 2.810 . 0 0 "[ . 1 . ]" 1
42 1 3 GLY HA2 1 4 LYS H 0.000 . 3.500 2.471 2.364 2.601 . 0 0 "[ . 1 . ]" 1
43 1 4 LYS H 1 26 CYS HB3 0.000 . 6.000 4.511 3.979 5.094 . 0 0 "[ . 1 . ]" 1
44 1 4 LYS H 1 26 CYS HB2 0.000 . 6.000 4.372 4.133 4.669 . 0 0 "[ . 1 . ]" 1
45 1 4 LYS H 1 6 ALA MB 0.000 . 7.500 4.577 4.394 4.851 . 0 0 "[ . 1 . ]" 1
46 1 4 LYS H 1 4 LYS HB2 0.000 . 3.500 2.860 2.429 3.554 0.054 12 0 "[ . 1 . ]" 1
47 1 4 LYS H 1 4 LYS HB3 0.000 . 3.500 2.756 2.374 3.557 0.057 6 0 "[ . 1 . ]" 1
48 1 4 LYS H 1 4 LYS QD 0.000 . 6.000 3.961 1.884 4.795 . 0 0 "[ . 1 . ]" 1
49 1 4 LYS H 1 4 LYS QE 0.000 . 7.000 4.694 3.798 6.158 . 0 0 "[ . 1 . ]" 1
50 1 4 LYS H 1 6 ALA H 0.000 . 6.000 4.667 4.561 4.814 . 0 0 "[ . 1 . ]" 1
51 1 4 LYS HA 1 26 CYS HB2 0.000 . 2.700 2.255 2.133 2.543 . 0 0 "[ . 1 . ]" 1
52 1 4 LYS HA 1 26 CYS HB3 0.000 . 3.500 2.355 2.148 2.757 . 0 0 "[ . 1 . ]" 1
53 1 4 LYS HA 1 5 GLY H 0.000 . 2.700 2.122 2.088 2.197 . 0 0 "[ . 1 . ]" 1
54 1 5 GLY H 1 26 CYS HB2 0.000 . 3.500 1.977 1.809 2.111 . 0 0 "[ . 1 . ]" 1
55 1 5 GLY H 1 26 CYS HB3 0.000 . 5.000 2.997 2.891 3.118 . 0 0 "[ . 1 . ]" 1
56 1 5 GLY H 1 26 CYS HA 0.000 . 6.000 3.784 3.661 3.901 . 0 0 "[ . 1 . ]" 1
57 1 4 LYS HB2 1 5 GLY H 0.000 . 5.000 3.767 2.948 4.321 . 0 0 "[ . 1 . ]" 1
58 1 4 LYS HB3 1 5 GLY H 0.000 . 5.000 3.859 3.040 4.233 . 0 0 "[ . 1 . ]" 1
59 1 4 LYS H 1 5 GLY H 0.000 . 5.000 4.572 4.523 4.616 . 0 0 "[ . 1 . ]" 1
60 1 5 GLY H 1 6 ALA H 0.000 . 2.700 2.666 2.439 2.756 0.056 9 0 "[ . 1 . ]" 1
61 1 5 GLY HA3 1 25 LYS HB3 0.000 . 5.000 3.754 3.478 5.046 0.046 10 0 "[ . 1 . ]" 1
62 1 5 GLY HA2 1 25 LYS HB3 0.000 . 5.000 2.331 2.169 3.856 . 0 0 "[ . 1 . ]" 1
63 1 5 GLY HA3 1 25 LYS HB2 0.000 . 5.000 4.886 3.693 5.019 0.019 8 0 "[ . 1 . ]" 1
64 1 5 GLY HA2 1 25 LYS HB2 0.000 . 5.000 3.302 2.309 3.469 . 0 0 "[ . 1 . ]" 1
65 1 5 GLY HA3 1 25 LYS HD3 0.000 . 6.000 5.895 3.900 6.030 0.030 2 0 "[ . 1 . ]" 1
66 1 5 GLY HA2 1 25 LYS HD3 0.000 . 6.000 4.836 2.196 5.136 . 0 0 "[ . 1 . ]" 1
67 1 5 GLY HA3 1 25 LYS HD2 0.000 . 6.000 4.781 4.615 5.622 . 0 0 "[ . 1 . ]" 1
68 1 5 GLY HA2 1 25 LYS HD2 0.000 . 6.000 4.055 3.851 4.280 . 0 0 "[ . 1 . ]" 1
69 1 4 LYS HB3 1 5 GLY QA 0.000 . 6.000 4.685 3.957 5.313 . 0 0 "[ . 1 . ]" 1
70 1 4 LYS HB2 1 5 GLY QA 0.000 . 6.000 4.713 4.008 5.388 . 0 0 "[ . 1 . ]" 1
71 1 5 GLY HA3 1 6 ALA H 0.000 . 5.000 3.332 3.286 3.410 . 0 0 "[ . 1 . ]" 1
72 1 5 GLY HA2 1 6 ALA H 0.000 . 5.000 3.226 3.135 3.283 . 0 0 "[ . 1 . ]" 1
73 1 4 LYS HA 1 6 ALA H 0.000 . 5.000 3.408 3.316 3.456 . 0 0 "[ . 1 . ]" 1
74 1 6 ALA H 1 25 LYS HA 0.000 . 7.000 4.450 4.295 4.700 . 0 0 "[ . 1 . ]" 1
75 1 6 ALA H 1 26 CYS HB2 0.000 . 3.500 2.015 1.828 2.225 . 0 0 "[ . 1 . ]" 1
76 1 6 ALA H 1 26 CYS HB3 0.000 . 5.000 3.720 3.540 3.944 . 0 0 "[ . 1 . ]" 1
77 1 4 LYS QG 1 6 ALA H 0.000 . 6.000 4.865 4.406 5.287 . 0 0 "[ . 1 . ]" 1
78 1 6 ALA HA 1 7 PRO HD3 0.000 . 2.700 2.142 2.115 2.177 . 0 0 "[ . 1 . ]" 1
79 1 6 ALA HA 1 7 PRO HD2 0.000 . 2.700 2.670 2.526 2.711 0.011 16 0 "[ . 1 . ]" 1
80 1 7 PRO HA 1 8 CYS HB3 0.000 . 6.000 4.991 4.865 5.128 . 0 0 "[ . 1 . ]" 1
81 1 7 PRO HA 1 8 CYS HB2 0.000 . 6.000 5.771 5.707 5.822 . 0 0 "[ . 1 . ]" 1
82 1 7 PRO HA 1 25 LYS HD3 0.000 . 6.000 2.445 1.997 6.025 0.025 10 0 "[ . 1 . ]" 1
83 1 7 PRO HA 1 25 LYS HD2 0.000 . 6.000 3.704 3.385 5.980 . 0 0 "[ . 1 . ]" 1
84 1 7 PRO HA 1 25 LYS HB3 0.000 . 6.000 4.590 3.331 4.804 . 0 0 "[ . 1 . ]" 1
85 1 7 PRO HA 1 25 LYS HB2 0.000 . 6.000 5.419 3.945 5.674 . 0 0 "[ . 1 . ]" 1
86 1 7 PRO HA 1 25 LYS QG 0.000 . 6.000 4.293 4.033 4.902 . 0 0 "[ . 1 . ]" 1
87 1 6 ALA MB 1 7 PRO HD3 0.000 . 5.000 3.095 3.026 3.273 . 0 0 "[ . 1 . ]" 1
88 1 6 ALA MB 1 7 PRO HD2 0.000 . 5.000 2.094 2.024 2.285 . 0 0 "[ . 1 . ]" 1
89 1 8 CYS H 1 25 LYS HA 0.000 . 3.500 2.521 2.179 2.733 . 0 0 "[ . 1 . ]" 1
90 1 7 PRO HA 1 8 CYS H 0.000 . 2.700 2.206 2.129 2.286 . 0 0 "[ . 1 . ]" 1
91 1 8 CYS H 1 24 GLY HA3 0.000 . 5.000 4.679 4.528 4.961 . 0 0 "[ . 1 . ]" 1
92 1 8 CYS H 1 24 GLY HA2 0.000 . 5.000 4.314 4.133 4.480 . 0 0 "[ . 1 . ]" 1
93 1 8 CYS H 1 26 CYS HB3 0.000 . 6.000 6.050 6.000 6.115 0.115 14 0 "[ . 1 . ]" 1
94 1 8 CYS H 1 25 LYS HB3 0.000 . 6.000 4.892 4.489 5.120 . 0 0 "[ . 1 . ]" 1
95 1 8 CYS H 1 25 LYS HB2 0.000 . 6.000 5.439 4.572 5.656 . 0 0 "[ . 1 . ]" 1
96 1 8 CYS H 1 25 LYS QG 0.000 . 7.000 4.998 4.783 5.414 . 0 0 "[ . 1 . ]" 1
97 1 8 CYS H 1 25 LYS HD3 0.000 . 6.000 3.739 3.351 6.034 0.034 10 0 "[ . 1 . ]" 1
98 1 8 CYS H 1 25 LYS HD2 0.000 . 6.000 4.966 4.655 5.669 . 0 0 "[ . 1 . ]" 1
99 1 7 PRO HB3 1 8 CYS H 0.000 . 5.000 4.287 4.122 4.398 . 0 0 "[ . 1 . ]" 1
100 1 7 PRO HB2 1 8 CYS H 0.000 . 5.000 4.170 4.019 4.276 . 0 0 "[ . 1 . ]" 1
101 1 8 CYS HA 1 14 ASP HB3 0.000 . 5.000 2.841 2.382 3.289 . 0 0 "[ . 1 . ]" 1
102 1 8 CYS HA 1 14 ASP HB2 0.000 . 5.000 4.319 3.949 4.623 . 0 0 "[ . 1 . ]" 1
103 1 8 CYS HA 1 20 CYS QB 0.000 . 6.000 4.973 4.819 5.099 . 0 0 "[ . 1 . ]" 1
104 1 8 CYS HB2 1 14 ASP HB3 0.000 . 5.000 2.472 2.194 2.660 . 0 0 "[ . 1 . ]" 1
105 1 8 CYS HB2 1 14 ASP HB2 0.000 . 5.000 4.123 3.922 4.295 . 0 0 "[ . 1 . ]" 1
106 1 8 CYS HB3 1 14 ASP HB3 0.000 . 5.000 3.396 3.295 3.515 . 0 0 "[ . 1 . ]" 1
107 1 8 CYS HB3 1 14 ASP HB2 0.000 . 5.000 5.065 5.021 5.108 0.108 9 0 "[ . 1 . ]" 1
108 1 8 CYS HA 1 9 ARG H 0.000 . 2.700 2.423 2.079 2.698 . 0 0 "[ . 1 . ]" 1
109 1 9 ARG H 1 14 ASP HB3 0.000 . 6.000 1.734 1.606 1.971 . 0 0 "[ . 1 . ]" 1
110 1 9 ARG H 1 14 ASP HB2 0.000 . 6.000 3.024 2.752 3.177 . 0 0 "[ . 1 . ]" 1
111 1 9 ARG H 1 9 ARG QG 0.000 . 4.500 3.040 1.799 4.082 . 0 0 "[ . 1 . ]" 1
112 1 8 CYS HB2 1 9 ARG H 0.000 . 2.700 1.947 1.692 2.471 . 0 0 "[ . 1 . ]" 1
113 1 8 CYS HB3 1 9 ARG H 0.000 . 3.500 3.276 3.165 3.502 0.002 8 0 "[ . 1 . ]" 1
114 1 9 ARG H 1 9 ARG QH 0.000 . 5.000 3.817 3.175 4.211 . 0 0 "[ . 1 . ]" 1
115 1 9 ARG QH 1 12 MET QG 0.000 . 8.000 3.721 2.395 5.314 . 0 0 "[ . 1 . ]" 1
116 1 9 ARG QD 1 12 MET HG3 0.000 . 6.000 4.447 2.977 5.401 . 0 0 "[ . 1 . ]" 1
117 1 9 ARG QD 1 12 MET HG2 0.000 . 6.000 3.951 2.827 5.160 . 0 0 "[ . 1 . ]" 1
118 1 9 ARG QG 1 12 MET HG3 0.000 . 6.000 4.388 2.828 5.465 . 0 0 "[ . 1 . ]" 1
119 1 9 ARG QG 1 12 MET HG2 0.000 . 6.000 3.762 2.125 5.315 . 0 0 "[ . 1 . ]" 1
120 1 9 ARG QB 1 12 MET HG3 0.000 . 6.000 4.093 2.393 5.309 . 0 0 "[ . 1 . ]" 1
121 1 9 ARG QB 1 12 MET HG2 0.000 . 6.000 3.598 2.122 5.144 . 0 0 "[ . 1 . ]" 1
122 1 9 ARG HA 1 10 LYS H 0.000 . 2.700 2.077 1.955 2.215 . 0 0 "[ . 1 . ]" 1
123 1 8 CYS HA 1 10 LYS H 0.000 . 6.000 5.787 5.231 6.036 0.036 16 0 "[ . 1 . ]" 1
124 1 10 LYS H 1 10 LYS QB 0.000 . 3.700 2.556 2.174 2.849 . 0 0 "[ . 1 . ]" 1
125 1 10 LYS H 1 10 LYS HD3 0.000 . 6.000 2.569 1.589 4.708 . 0 0 "[ . 1 . ]" 1
126 1 10 LYS H 1 10 LYS HD2 0.000 . 6.000 2.822 1.673 5.830 . 0 0 "[ . 1 . ]" 1
127 1 10 LYS H 1 11 THR MG 0.000 . 7.500 5.706 5.452 5.913 . 0 0 "[ . 1 . ]" 1
128 1 9 ARG H 1 10 LYS H 0.000 . 5.000 3.914 3.719 4.158 . 0 0 "[ . 1 . ]" 1
129 1 10 LYS H 1 11 THR H 0.000 . 3.500 2.530 2.321 2.826 . 0 0 "[ . 1 . ]" 1
130 1 10 LYS HA 1 20 CYS HB3 0.000 . 2.700 2.217 1.948 2.742 0.042 10 0 "[ . 1 . ]" 1
131 1 10 LYS HA 1 20 CYS HB2 0.000 . 5.000 3.580 3.194 3.925 . 0 0 "[ . 1 . ]" 1
132 1 10 LYS QB 1 20 CYS HB3 0.000 . 6.000 3.322 2.226 4.307 . 0 0 "[ . 1 . ]" 1
133 1 10 LYS HA 1 11 THR MG 0.000 . 7.500 6.128 6.041 6.187 . 0 0 "[ . 1 . ]" 1
134 1 10 LYS HA 1 11 THR H 0.000 . 5.000 3.359 3.263 3.429 . 0 0 "[ . 1 . ]" 1
135 1 9 ARG HA 1 11 THR H 0.000 . 6.000 3.422 3.214 3.854 . 0 0 "[ . 1 . ]" 1
136 1 10 LYS QB 1 11 THR H 0.000 . 6.000 2.936 2.111 3.737 . 0 0 "[ . 1 . ]" 1
137 1 10 LYS HD3 1 11 THR H 0.000 . 5.000 3.528 1.959 4.585 . 0 0 "[ . 1 . ]" 1
138 1 10 LYS HD2 1 11 THR H 0.000 . 5.000 4.327 2.255 5.102 0.102 2 0 "[ . 1 . ]" 1
139 1 11 THR H 1 12 MET H 0.000 . 3.500 2.915 2.607 3.275 . 0 0 "[ . 1 . ]" 1
140 1 11 THR HB 1 14 ASP HB3 0.000 . 6.000 6.078 6.021 6.121 0.121 11 0 "[ . 1 . ]" 1
141 1 11 THR HB 1 14 ASP HB2 0.000 . 6.000 5.438 5.110 5.709 . 0 0 "[ . 1 . ]" 1
142 1 11 THR HA 1 12 MET H 0.000 . 5.000 3.468 3.407 3.537 . 0 0 "[ . 1 . ]" 1
143 1 10 LYS HA 1 12 MET H 0.000 . 5.000 3.876 3.440 4.299 . 0 0 "[ . 1 . ]" 1
144 1 10 LYS QD 1 12 MET H 0.000 . 7.000 5.424 4.254 6.342 . 0 0 "[ . 1 . ]" 1
145 1 11 THR MG 1 12 MET H 0.000 . 6.500 3.590 3.355 3.763 . 0 0 "[ . 1 . ]" 1
146 1 12 MET HA 1 13 TYR H 0.000 . 3.500 3.147 3.044 3.283 . 0 0 "[ . 1 . ]" 1
147 1 12 MET H 1 13 TYR H 0.000 . 3.500 1.907 1.715 2.195 . 0 0 "[ . 1 . ]" 1
148 1 11 THR HA 1 13 TYR H 0.000 . 5.000 4.485 4.267 4.674 . 0 0 "[ . 1 . ]" 1
149 1 12 MET QB 1 13 TYR H 0.000 . 4.500 3.871 3.338 4.017 . 0 0 "[ . 1 . ]" 1
150 1 12 MET QG 1 13 TYR H 0.000 . 7.000 3.369 3.058 4.449 . 0 0 "[ . 1 . ]" 1
151 1 13 TYR H 1 13 TYR HB2 0.000 . 3.500 3.523 3.508 3.553 0.053 9 0 "[ . 1 . ]" 1
152 1 13 TYR H 1 14 ASP H 0.000 . 3.500 2.968 2.769 3.069 . 0 0 "[ . 1 . ]" 1
153 1 13 TYR H 1 13 TYR QD 0.000 . 5.500 3.346 3.221 3.445 . 0 0 "[ . 1 . ]" 1
154 1 13 TYR H 1 13 TYR QE 0.000 . 7.000 4.460 4.363 4.546 . 0 0 "[ . 1 . ]" 1
155 1 12 MET HA 1 13 TYR QD 0.000 . 8.000 3.371 3.069 4.087 . 0 0 "[ . 1 . ]" 1
156 1 11 THR HA 1 13 TYR QD 0.000 . 8.000 5.907 5.408 6.431 . 0 0 "[ . 1 . ]" 1
157 1 12 MET HA 1 13 TYR QE 0.000 . 8.000 4.612 4.343 4.971 . 0 0 "[ . 1 . ]" 1
158 1 11 THR HA 1 13 TYR QE 0.000 . 7.000 5.543 4.792 6.316 . 0 0 "[ . 1 . ]" 1
159 1 12 MET QB 1 13 TYR QD 0.000 . 8.000 4.766 4.538 5.083 . 0 0 "[ . 1 . ]" 1
160 1 12 MET QB 1 13 TYR QE 0.000 . 9.000 6.079 5.877 6.208 . 0 0 "[ . 1 . ]" 1
161 1 12 MET HG3 1 13 TYR QD 0.000 . 8.000 5.889 5.461 6.733 . 0 0 "[ . 1 . ]" 1
162 1 12 MET HG2 1 13 TYR QD 0.000 . 8.000 5.983 5.535 6.340 . 0 0 "[ . 1 . ]" 1
163 1 13 TYR HA 1 14 ASP H 0.000 . 3.500 2.229 2.162 2.369 . 0 0 "[ . 1 . ]" 1
164 1 12 MET HB3 1 14 ASP H 0.000 . 6.000 5.881 5.010 6.066 0.066 6 0 "[ . 1 . ]" 1
165 1 12 MET HB2 1 14 ASP H 0.000 . 6.000 5.308 3.935 5.682 . 0 0 "[ . 1 . ]" 1
166 1 13 TYR HB3 1 14 ASP H 0.000 . 5.000 4.237 4.190 4.327 . 0 0 "[ . 1 . ]" 1
167 1 14 ASP HA 1 15 CYS H 0.000 . 5.000 3.090 2.977 3.301 . 0 0 "[ . 1 . ]" 1
168 1 13 TYR HA 1 15 CYS H 0.000 . 5.000 3.157 3.108 3.215 . 0 0 "[ . 1 . ]" 1
169 1 15 CYS H 1 15 CYS HB2 0.000 . 3.500 2.547 2.486 2.648 . 0 0 "[ . 1 . ]" 1
170 1 14 ASP HB2 1 15 CYS H 0.000 . 5.000 4.443 4.399 4.473 . 0 0 "[ . 1 . ]" 1
171 1 14 ASP HB3 1 15 CYS H 0.000 . 5.000 3.804 3.565 3.905 . 0 0 "[ . 1 . ]" 1
172 1 15 CYS H 1 20 CYS HB2 0.000 . 6.000 3.537 3.022 3.980 . 0 0 "[ . 1 . ]" 1
173 1 14 ASP H 1 15 CYS H 0.000 . 2.700 2.767 2.706 2.803 0.103 10 0 "[ . 1 . ]" 1
174 1 2 LYS HB3 1 15 CYS HA 0.000 . 5.000 3.866 2.153 4.476 . 0 0 "[ . 1 . ]" 1
175 1 2 LYS HB2 1 15 CYS HA 0.000 . 5.000 2.647 2.212 3.529 . 0 0 "[ . 1 . ]" 1
176 1 15 CYS HA 1 17 SER HB3 0.000 . 6.000 5.234 5.127 5.301 . 0 0 "[ . 1 . ]" 1
177 1 15 CYS HA 1 17 SER HB2 0.000 . 6.000 5.994 5.801 6.045 0.045 5 0 "[ . 1 . ]" 1
178 1 8 CYS HB2 1 15 CYS HA 0.000 . 6.000 4.452 4.203 4.658 . 0 0 "[ . 1 . ]" 1
179 1 1 CYS HB3 1 15 CYS HA 0.000 . 5.000 4.876 4.773 5.012 0.012 10 0 "[ . 1 . ]" 1
180 1 1 CYS HB2 1 15 CYS HA 0.000 . 5.000 3.293 3.205 3.411 . 0 0 "[ . 1 . ]" 1
181 1 15 CYS HA 1 16 CYS H 0.000 . 2.700 2.213 2.155 2.276 . 0 0 "[ . 1 . ]" 1
182 1 1 CYS HA 1 16 CYS H 0.000 . 6.000 4.629 4.360 4.771 . 0 0 "[ . 1 . ]" 1
183 1 2 LYS HA 1 16 CYS H 0.000 . 6.000 4.500 4.183 4.740 . 0 0 "[ . 1 . ]" 1
184 1 3 GLY HA3 1 16 CYS H 0.000 . 6.000 5.007 4.711 5.210 . 0 0 "[ . 1 . ]" 1
185 1 3 GLY HA2 1 16 CYS H 0.000 . 6.000 3.480 3.147 3.688 . 0 0 "[ . 1 . ]" 1
186 1 16 CYS H 1 16 CYS HB3 0.000 . 3.500 3.552 3.543 3.563 0.063 3 0 "[ . 1 . ]" 1
187 1 16 CYS H 1 16 CYS HB2 0.000 . 3.500 2.491 2.451 2.533 . 0 0 "[ . 1 . ]" 1
188 1 15 CYS HB3 1 16 CYS H 0.000 . 5.000 2.633 2.473 2.854 . 0 0 "[ . 1 . ]" 1
189 1 15 CYS HB2 1 16 CYS H 0.000 . 5.000 3.737 3.631 3.915 . 0 0 "[ . 1 . ]" 1
190 1 1 CYS QB 1 16 CYS H 0.000 . 6.000 2.764 2.685 2.851 . 0 0 "[ . 1 . ]" 1
191 1 2 LYS QB 1 16 CYS H 0.000 . 6.000 3.943 3.666 4.189 . 0 0 "[ . 1 . ]" 1
192 1 2 LYS H 1 16 CYS H 0.000 . 3.500 3.120 2.540 3.521 0.021 16 0 "[ . 1 . ]" 1
193 1 16 CYS H 1 17 SER H 0.000 . 3.500 2.314 2.241 2.377 . 0 0 "[ . 1 . ]" 1
194 1 16 CYS HA 1 16 CYS HB3 0.000 . 2.700 2.466 2.450 2.494 . 0 0 "[ . 1 . ]" 1
195 1 1 CYS QB 1 16 CYS HA 0.000 . 4.500 2.324 2.259 2.423 . 0 0 "[ . 1 . ]" 1
196 1 15 CYS HA 1 17 SER H 0.000 . 5.000 3.794 3.697 3.868 . 0 0 "[ . 1 . ]" 1
197 1 16 CYS HA 1 17 SER H 0.000 . 5.000 3.434 3.408 3.447 . 0 0 "[ . 1 . ]" 1
198 1 17 SER H 1 18 GLY HA3 0.000 . 6.000 5.072 4.942 5.229 . 0 0 "[ . 1 . ]" 1
199 1 17 SER H 1 18 GLY HA2 0.000 . 6.000 4.683 4.529 4.863 . 0 0 "[ . 1 . ]" 1
200 1 17 SER H 1 17 SER HB3 0.000 . 3.500 2.521 2.495 2.552 . 0 0 "[ . 1 . ]" 1
201 1 17 SER H 1 17 SER HB2 0.000 . 3.500 2.613 2.556 2.671 . 0 0 "[ . 1 . ]" 1
202 1 16 CYS HB2 1 17 SER H 0.000 . 2.700 2.656 2.591 2.704 0.004 10 0 "[ . 1 . ]" 1
203 1 16 CYS HB3 1 17 SER H 0.000 . 5.000 3.789 3.715 3.816 . 0 0 "[ . 1 . ]" 1
204 1 15 CYS HB2 1 17 SER H 0.000 . 3.500 3.314 3.144 3.501 0.001 10 0 "[ . 1 . ]" 1
205 1 15 CYS HB3 1 17 SER H 0.000 . 3.500 2.416 2.321 2.538 . 0 0 "[ . 1 . ]" 1
206 1 17 SER H 1 18 GLY H 0.000 . 3.500 2.372 2.234 2.527 . 0 0 "[ . 1 . ]" 1
207 1 17 SER HA 1 18 GLY HA3 0.000 . 6.000 4.623 4.568 4.657 . 0 0 "[ . 1 . ]" 1
208 1 17 SER HA 1 18 GLY HA2 0.000 . 6.000 5.260 5.202 5.297 . 0 0 "[ . 1 . ]" 1
209 1 15 CYS HB3 1 17 SER HB3 0.000 . 6.000 2.915 2.809 3.046 . 0 0 "[ . 1 . ]" 1
210 1 15 CYS HB2 1 17 SER HB3 0.000 . 6.000 3.396 2.997 3.747 . 0 0 "[ . 1 . ]" 1
211 1 15 CYS QB 1 17 SER HB2 0.000 . 7.000 3.772 3.442 3.953 . 0 0 "[ . 1 . ]" 1
212 1 17 SER HA 1 18 GLY H 0.000 . 3.500 3.436 3.415 3.455 . 0 0 "[ . 1 . ]" 1
213 1 17 SER QB 1 18 GLY H 0.000 . 4.500 2.890 2.779 3.001 . 0 0 "[ . 1 . ]" 1
214 1 15 CYS HB3 1 18 GLY H 0.000 . 6.000 2.840 2.381 3.295 . 0 0 "[ . 1 . ]" 1
215 1 15 CYS HB2 1 18 GLY H 0.000 . 6.000 2.242 1.974 2.696 . 0 0 "[ . 1 . ]" 1
216 1 18 GLY H 1 19 SER H 0.000 . 5.000 2.667 2.526 2.841 . 0 0 "[ . 1 . ]" 1
217 1 17 SER HA 1 19 SER H 0.000 . 5.000 4.202 4.045 4.611 . 0 0 "[ . 1 . ]" 1
218 1 18 GLY HA3 1 19 SER H 0.000 . 3.500 3.256 3.088 3.434 . 0 0 "[ . 1 . ]" 1
219 1 18 GLY HA2 1 19 SER H 0.000 . 3.500 3.238 2.932 3.408 . 0 0 "[ . 1 . ]" 1
220 1 15 CYS HB3 1 19 SER H 0.000 . 5.000 3.895 3.391 4.387 . 0 0 "[ . 1 . ]" 1
221 1 15 CYS HB2 1 19 SER H 0.000 . 6.000 3.044 2.398 3.494 . 0 0 "[ . 1 . ]" 1
222 1 19 SER HA 1 20 CYS H 0.000 . 3.500 2.397 2.100 2.630 . 0 0 "[ . 1 . ]" 1
223 1 19 SER HB3 1 20 CYS H 0.000 . 5.000 4.593 4.317 4.690 . 0 0 "[ . 1 . ]" 1
224 1 19 SER HB2 1 20 CYS H 0.000 . 5.000 4.219 3.478 4.493 . 0 0 "[ . 1 . ]" 1
225 1 20 CYS H 1 20 CYS HB2 0.000 . 3.500 2.740 2.561 3.184 . 0 0 "[ . 1 . ]" 1
226 1 20 CYS H 1 20 CYS HB3 0.000 . 2.700 2.489 2.412 2.701 0.001 12 0 "[ . 1 . ]" 1
227 1 10 LYS HA 1 20 CYS H 0.000 . 5.000 4.112 3.345 4.831 . 0 0 "[ . 1 . ]" 1
228 1 20 CYS H 1 21 GLY H 0.000 . 5.000 4.398 4.199 4.556 . 0 0 "[ . 1 . ]" 1
229 1 15 CYS H 1 20 CYS H 0.000 . 6.000 4.841 3.931 5.882 . 0 0 "[ . 1 . ]" 1
230 1 19 SER H 1 20 CYS H 0.000 . 5.000 3.546 2.899 4.324 . 0 0 "[ . 1 . ]" 1
231 1 8 CYS HB2 1 20 CYS HA 0.000 . 6.000 4.528 4.120 4.847 . 0 0 "[ . 1 . ]" 1
232 1 8 CYS HB2 1 20 CYS HB2 0.000 . 5.000 2.770 2.544 2.946 . 0 0 "[ . 1 . ]" 1
233 1 8 CYS HB3 1 20 CYS HB2 0.000 . 5.000 3.672 3.571 3.751 . 0 0 "[ . 1 . ]" 1
234 1 8 CYS HB2 1 20 CYS HB3 0.000 . 5.000 3.832 3.730 3.986 . 0 0 "[ . 1 . ]" 1
235 1 8 CYS HB3 1 20 CYS HB3 0.000 . 5.000 5.089 5.069 5.121 0.121 2 0 "[ . 1 . ]" 1
236 1 20 CYS HA 1 26 CYS HA 0.000 . 5.000 2.025 1.942 2.120 . 0 0 "[ . 1 . ]" 1
237 1 21 GLY H 1 26 CYS HA 0.000 . 3.500 2.797 2.222 3.367 . 0 0 "[ . 1 . ]" 1
238 1 21 GLY H 1 25 LYS HA 0.000 . 6.000 5.010 4.536 5.164 . 0 0 "[ . 1 . ]" 1
239 1 20 CYS HA 1 21 GLY H 0.000 . 2.700 2.075 2.020 2.325 . 0 0 "[ . 1 . ]" 1
240 1 20 CYS HB3 1 21 GLY H 0.000 . 6.000 4.237 3.583 4.442 . 0 0 "[ . 1 . ]" 1
241 1 20 CYS HB2 1 21 GLY H 0.000 . 6.000 4.159 3.648 4.353 . 0 0 "[ . 1 . ]" 1
242 1 21 GLY H 1 26 CYS HB2 0.000 . 6.000 5.553 4.989 6.013 0.013 12 0 "[ . 1 . ]" 1
243 1 21 GLY H 1 26 CYS HB3 0.000 . 6.000 5.148 4.467 5.757 . 0 0 "[ . 1 . ]" 1
244 1 10 LYS QD 1 21 GLY H 0.000 . 7.000 5.551 4.771 6.335 . 0 0 "[ . 1 . ]" 1
245 1 10 LYS QG 1 21 GLY H 0.000 . 7.000 5.399 4.255 6.302 . 0 0 "[ . 1 . ]" 1
246 1 21 GLY HA3 1 22 ARG H 0.000 . 3.500 2.679 2.464 2.937 . 0 0 "[ . 1 . ]" 1
247 1 21 GLY HA2 1 22 ARG H 0.000 . 3.500 2.244 2.060 2.405 . 0 0 "[ . 1 . ]" 1
248 1 22 ARG H 1 23 ARG HA 0.000 . 6.000 5.190 5.007 5.368 . 0 0 "[ . 1 . ]" 1
249 1 22 ARG H 1 22 ARG QD 0.000 . 6.000 3.241 1.663 4.761 . 0 0 "[ . 1 . ]" 1
250 1 22 ARG H 1 22 ARG QB 0.000 . 3.700 2.429 2.150 2.619 . 0 0 "[ . 1 . ]" 1
251 1 22 ARG H 1 22 ARG QG 0.000 . 4.500 2.948 1.933 4.011 . 0 0 "[ . 1 . ]" 1
252 1 22 ARG H 1 23 ARG H 0.000 . 2.700 2.536 2.331 2.710 0.010 16 0 "[ . 1 . ]" 1
253 1 22 ARG H 1 24 GLY H 0.000 . 5.000 4.126 3.910 4.223 . 0 0 "[ . 1 . ]" 1
254 1 21 GLY H 1 22 ARG H 0.000 . 5.000 4.531 4.478 4.588 . 0 0 "[ . 1 . ]" 1
255 1 21 GLY QA 1 23 ARG H 0.000 . 6.000 3.016 2.818 3.269 . 0 0 "[ . 1 . ]" 1
256 1 22 ARG HA 1 23 ARG H 0.000 . 5.000 3.382 3.268 3.482 . 0 0 "[ . 1 . ]" 1
257 1 23 ARG H 1 23 ARG QG 0.000 . 4.500 2.881 1.855 4.064 . 0 0 "[ . 1 . ]" 1
258 1 22 ARG QB 1 23 ARG H 0.000 . 6.000 3.236 2.711 3.741 . 0 0 "[ . 1 . ]" 1
259 1 23 ARG H 1 24 GLY H 0.000 . 3.500 2.458 2.118 2.769 . 0 0 "[ . 1 . ]" 1
260 1 23 ARG H 1 25 LYS H 0.000 . 5.000 3.454 3.248 3.685 . 0 0 "[ . 1 . ]" 1
261 1 23 ARG HA 1 24 GLY H 0.000 . 5.000 3.295 3.141 3.499 . 0 0 "[ . 1 . ]" 1
262 1 21 GLY HA3 1 24 GLY H 0.000 . 6.000 4.013 3.378 4.305 . 0 0 "[ . 1 . ]" 1
263 1 21 GLY HA2 1 24 GLY H 0.000 . 6.000 4.891 4.516 5.064 . 0 0 "[ . 1 . ]" 1
264 1 23 ARG QB 1 24 GLY H 0.000 . 7.000 3.481 2.255 3.957 . 0 0 "[ . 1 . ]" 1
265 1 22 ARG QB 1 24 GLY H 0.000 . 7.000 4.561 4.283 5.181 . 0 0 "[ . 1 . ]" 1
266 1 24 GLY H 1 25 LYS H 0.000 . 2.700 2.276 1.668 2.630 . 0 0 "[ . 1 . ]" 1
267 1 21 GLY H 1 24 GLY H 0.000 . 5.000 4.829 4.074 5.050 0.050 16 0 "[ . 1 . ]" 1
268 1 7 PRO HA 1 25 LYS H 0.000 . 6.000 5.000 4.583 5.143 . 0 0 "[ . 1 . ]" 1
269 1 21 GLY QA 1 25 LYS H 0.000 . 7.000 3.573 3.232 3.808 . 0 0 "[ . 1 . ]" 1
270 1 23 ARG HA 1 25 LYS H 0.000 . 6.000 4.611 4.282 4.985 . 0 0 "[ . 1 . ]" 1
271 1 23 ARG HD3 1 25 LYS H 0.000 . 6.000 4.214 1.897 6.032 0.032 7 0 "[ . 1 . ]" 1
272 1 23 ARG HD2 1 25 LYS H 0.000 . 6.000 4.382 2.203 6.045 0.045 1 0 "[ . 1 . ]" 1
273 1 24 GLY HA3 1 25 LYS H 0.000 . 5.000 3.402 3.308 3.453 . 0 0 "[ . 1 . ]" 1
274 1 24 GLY HA2 1 25 LYS H 0.000 . 5.000 3.133 3.006 3.286 . 0 0 "[ . 1 . ]" 1
275 1 25 LYS H 1 25 LYS HD3 0.000 . 6.000 3.989 3.865 4.123 . 0 0 "[ . 1 . ]" 1
276 1 25 LYS H 1 25 LYS HD2 0.000 . 6.000 4.872 2.707 5.101 . 0 0 "[ . 1 . ]" 1
277 1 7 PRO HA 1 25 LYS HA 0.000 . 3.500 2.699 2.085 2.910 . 0 0 "[ . 1 . ]" 1
278 1 7 PRO HB3 1 25 LYS HA 0.000 . 6.000 4.777 4.195 4.997 . 0 0 "[ . 1 . ]" 1
279 1 7 PRO HB2 1 25 LYS HA 0.000 . 6.000 5.503 4.875 5.706 . 0 0 "[ . 1 . ]" 1
280 1 25 LYS HA 1 25 LYS HD3 0.000 . 5.000 2.224 2.045 4.130 . 0 0 "[ . 1 . ]" 1
281 1 25 LYS HA 1 25 LYS HD2 0.000 . 5.000 3.101 2.975 3.952 . 0 0 "[ . 1 . ]" 1
282 1 5 GLY QA 1 25 LYS HA 0.000 . 7.000 4.111 3.960 4.469 . 0 0 "[ . 1 . ]" 1
283 1 8 CYS HB3 1 25 LYS HA 0.000 . 6.000 4.806 4.500 5.012 . 0 0 "[ . 1 . ]" 1
284 1 8 CYS HB2 1 25 LYS HA 0.000 . 6.000 5.512 5.344 5.727 . 0 0 "[ . 1 . ]" 1
285 1 25 LYS HA 1 26 CYS HB3 0.000 . 6.000 5.699 5.636 5.770 . 0 0 "[ . 1 . ]" 1
286 1 25 LYS HA 1 26 CYS HB2 0.000 . 6.000 4.643 4.542 4.777 . 0 0 "[ . 1 . ]" 1
287 1 25 LYS HA 1 26 CYS H 0.000 . 2.700 2.320 2.201 2.578 . 0 0 "[ . 1 . ]" 1
288 1 21 GLY H 1 26 CYS H 0.000 . 5.000 4.643 4.336 4.895 . 0 0 "[ . 1 . ]" 1
289 1 20 CYS HA 1 26 CYS H 0.000 . 6.000 4.707 4.547 4.890 . 0 0 "[ . 1 . ]" 1
290 1 8 CYS HA 1 26 CYS H 0.000 . 6.000 6.020 5.942 6.050 0.050 7 0 "[ . 1 . ]" 1
291 1 7 PRO HA 1 26 CYS H 0.000 . 5.000 4.400 4.150 4.543 . 0 0 "[ . 1 . ]" 1
292 1 5 GLY QA 1 26 CYS H 0.000 . 7.000 2.795 2.672 2.986 . 0 0 "[ . 1 . ]" 1
293 1 4 LYS HA 1 26 CYS H 0.000 . 5.000 4.399 4.190 4.763 . 0 0 "[ . 1 . ]" 1
294 1 25 LYS HB3 1 26 CYS H 0.000 . 3.500 2.571 2.384 3.508 0.008 10 0 "[ . 1 . ]" 1
295 1 25 LYS HB2 1 26 CYS H 0.000 . 3.500 3.445 2.075 3.562 0.062 9 0 "[ . 1 . ]" 1
296 1 8 CYS HB3 1 26 CYS H 0.000 . 6.000 4.530 4.420 4.659 . 0 0 "[ . 1 . ]" 1
297 1 8 CYS HB2 1 26 CYS H 0.000 . 6.000 5.599 5.447 5.869 . 0 0 "[ . 1 . ]" 1
298 1 25 LYS QG 1 26 CYS H 0.000 . 6.000 4.337 3.933 4.436 . 0 0 "[ . 1 . ]" 1
299 1 25 LYS HD3 1 26 CYS H 0.000 . 6.000 3.920 2.900 4.129 . 0 0 "[ . 1 . ]" 1
300 1 25 LYS HD2 1 26 CYS H 0.000 . 6.000 4.022 3.600 4.225 . 0 0 "[ . 1 . ]" 1
301 1 6 ALA H 1 26 CYS H 0.000 . 2.700 2.619 2.474 2.716 0.016 12 0 "[ . 1 . ]" 1
302 1 5 GLY H 1 26 CYS H 0.000 . 3.500 2.926 2.628 3.225 . 0 0 "[ . 1 . ]" 1
303 1 8 CYS H 1 26 CYS H 0.000 . 5.000 3.736 3.587 3.904 . 0 0 "[ . 1 . ]" 1
304 1 26 CYS HA 1 26 CYS HB3 0.000 . 2.700 2.484 2.440 2.512 . 0 0 "[ . 1 . ]" 1
305 1 20 CYS HB3 1 26 CYS HA 0.000 . 5.000 4.705 4.472 5.033 0.033 10 0 "[ . 1 . ]" 1
306 1 20 CYS HB2 1 26 CYS HA 0.000 . 5.000 3.564 3.212 4.070 . 0 0 "[ . 1 . ]" 1
307 1 15 CYS HB2 1 26 CYS HB3 0.000 . 5.000 3.802 3.623 3.958 . 0 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 12
_Distance_constraint_stats_list.Viol_count 29
_Distance_constraint_stats_list.Viol_total 31.943
_Distance_constraint_stats_list.Viol_max 0.145
_Distance_constraint_stats_list.Viol_rms 0.0267
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0648
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 CYS 0.372 0.095 13 0 "[ . 1 . ]"
1 2 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 3 GLY 0.372 0.095 13 0 "[ . 1 . ]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 13 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 22 ARG 1.507 0.145 10 0 "[ . 1 . ]"
1 25 LYS 1.507 0.145 10 0 "[ . 1 . ]"
1 26 CYS 0.000 0.000 . 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 25 LYS H 1 26 CYS H 0.000 . 5.000 4.476 4.439 4.507 . 0 0 "[ . 1 . ]" 2
2 1 1 CYS HA 1 3 GLY H 0.000 . 6.000 6.017 5.961 6.095 0.095 13 0 "[ . 1 . ]" 2
3 1 22 ARG H 1 25 LYS H 0.000 . 5.000 5.089 5.048 5.145 0.145 10 0 "[ . 1 . ]" 2
4 1 13 TYR QE 1 20 CYS H 0.000 . 7.000 3.545 2.442 4.688 . 0 0 "[ . 1 . ]" 2
5 1 8 CYS H 1 25 LYS H 0.000 . 5.000 4.525 4.384 4.657 . 0 0 "[ . 1 . ]" 2
6 1 4 LYS H 1 16 CYS QB 0.000 . 7.000 4.317 4.105 4.847 . 0 0 "[ . 1 . ]" 2
7 1 13 TYR HA 1 14 ASP HB3 0.000 . 6.000 4.415 4.299 4.555 . 0 0 "[ . 1 . ]" 2
8 1 13 TYR HA 1 14 ASP HB2 0.000 . 6.000 4.775 4.686 4.922 . 0 0 "[ . 1 . ]" 2
9 1 1 CYS HA 1 2 LYS QB 0.000 . 7.000 4.277 3.859 4.437 . 0 0 "[ . 1 . ]" 2
10 1 1 CYS HA 1 2 LYS QD 0.000 . 7.000 3.652 2.659 6.115 . 0 0 "[ . 1 . ]" 2
11 1 9 ARG HA 1 10 LYS HA 0.000 . 6.000 4.465 4.366 4.556 . 0 0 "[ . 1 . ]" 2
12 1 9 ARG HA 1 10 LYS QE 0.000 . 7.000 4.843 3.137 6.340 . 0 0 "[ . 1 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 110
_Distance_constraint_stats_list.Viol_total 43.677
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0146
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0234
_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 2 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 3 GLY 0.028 0.011 14 0 "[ . 1 . ]"
1 5 GLY 0.000 0.000 14 0 "[ . 1 . ]"
1 6 ALA 0.160 0.038 17 0 "[ . 1 . ]"
1 8 CYS 0.120 0.045 10 0 "[ . 1 . ]"
1 9 ARG 1.686 0.085 3 0 "[ . 1 . ]"
1 10 LYS 0.101 0.045 1 0 "[ . 1 . ]"
1 12 MET 0.795 0.085 3 0 "[ . 1 . ]"
1 13 TYR 0.101 0.045 1 0 "[ . 1 . ]"
1 14 ASP 0.892 0.068 3 0 "[ . 1 . ]"
1 15 CYS 0.211 0.021 15 0 "[ . 1 . ]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 18 GLY 0.211 0.021 15 0 "[ . 1 . ]"
1 21 GLY 0.292 0.052 9 0 "[ . 1 . ]"
1 24 GLY 0.412 0.052 9 0 "[ . 1 . ]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 26 CYS 0.132 0.038 17 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 21 GLY H 1 25 LYS O 1.880 . 2.300 1.963 1.867 2.056 . 0 0 "[ . 1 . ]" 3
2 1 21 GLY N 1 25 LYS O 1.880 . 3.200 2.653 2.500 2.778 . 0 0 "[ . 1 . ]" 3
3 1 21 GLY O 1 24 GLY H 1.880 . 2.300 2.293 2.097 2.352 0.052 9 0 "[ . 1 . ]" 3
4 1 21 GLY O 1 24 GLY N 1.880 . 3.200 3.137 2.883 3.215 0.015 4 0 "[ . 1 . ]" 3
5 1 3 GLY O 1 6 ALA H 1.880 . 2.300 2.224 2.111 2.311 0.011 14 0 "[ . 1 . ]" 3
6 1 3 GLY O 1 6 ALA N 1.880 . 3.200 3.083 2.940 3.182 . 0 0 "[ . 1 . ]" 3
7 1 9 ARG O 1 14 ASP H 1.880 . 2.300 2.334 2.303 2.368 0.068 3 0 "[ . 1 . ]" 3
8 1 9 ARG O 1 14 ASP N 1.880 . 3.200 3.209 3.158 3.251 0.051 3 0 "[ . 1 . ]" 3
9 1 9 ARG O 1 12 MET H 1.880 . 2.300 2.285 2.178 2.338 0.038 4 0 "[ . 1 . ]" 3
10 1 9 ARG O 1 12 MET N 1.880 . 3.200 3.217 3.129 3.285 0.085 3 0 "[ . 1 . ]" 3
11 1 10 LYS O 1 13 TYR H 1.880 . 2.300 2.225 2.039 2.345 0.045 1 0 "[ . 1 . ]" 3
12 1 10 LYS O 1 13 TYR N 1.880 . 3.200 3.035 2.897 3.188 . 0 0 "[ . 1 . ]" 3
13 1 15 CYS O 1 18 GLY H 1.880 . 2.300 2.312 2.306 2.321 0.021 15 0 "[ . 1 . ]" 3
14 1 15 CYS O 1 18 GLY N 1.880 . 3.200 3.030 2.947 3.144 . 0 0 "[ . 1 . ]" 3
15 1 6 ALA O 1 26 CYS H 1.880 . 2.300 2.277 2.142 2.338 0.038 17 0 "[ . 1 . ]" 3
16 1 6 ALA O 1 26 CYS N 1.880 . 3.200 2.956 2.801 3.067 . 0 0 "[ . 1 . ]" 3
17 1 5 GLY H 1 26 CYS O 1.880 . 2.300 2.162 2.042 2.300 0.000 14 0 "[ . 1 . ]" 3
18 1 5 GLY N 1 26 CYS O 1.880 . 3.200 2.973 2.788 3.129 . 0 0 "[ . 1 . ]" 3
19 1 8 CYS H 1 24 GLY O 1.880 . 2.300 2.210 2.091 2.345 0.045 10 0 "[ . 1 . ]" 3
20 1 8 CYS N 1 24 GLY O 1.880 . 3.200 2.892 2.719 3.166 . 0 0 "[ . 1 . ]" 3
21 1 2 LYS H 1 14 ASP O 1.880 . 2.300 2.043 1.938 2.134 . 0 0 "[ . 1 . ]" 3
22 1 2 LYS N 1 14 ASP O 1.880 . 3.200 2.904 2.682 3.104 . 0 0 "[ . 1 . ]" 3
23 1 2 LYS O 1 16 CYS H 1.880 . 2.300 2.029 1.961 2.170 . 0 0 "[ . 1 . ]" 3
24 1 2 LYS O 1 16 CYS N 1.880 . 3.200 2.966 2.897 3.069 . 0 0 "[ . 1 . ]" 3
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