NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391774 |
1pjv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pjv
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 263
_Distance_constraint_stats_list.Viol_count 941
_Distance_constraint_stats_list.Viol_total 466.047
_Distance_constraint_stats_list.Viol_max 0.174
_Distance_constraint_stats_list.Viol_rms 0.0145
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0248
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.001 0.001 12 0 "[ . 1 . 2]"
1 2 VAL 1.131 0.141 16 0 "[ . 1 . 2]"
1 3 CYS 1.077 0.045 19 0 "[ . 1 . 2]"
1 4 VAL 0.176 0.018 2 0 "[ . 1 . 2]"
1 5 TYR 1.792 0.104 20 0 "[ . 1 . 2]"
1 6 ARG 2.683 0.061 2 0 "[ . 1 . 2]"
1 7 THR 2.143 0.101 6 0 "[ . 1 . 2]"
1 8 CYS 2.238 0.101 6 0 "[ . 1 . 2]"
1 9 ASP 0.780 0.044 18 0 "[ . 1 . 2]"
1 10 LYS 3.175 0.056 9 0 "[ . 1 . 2]"
1 11 ASP 2.577 0.071 3 0 "[ . 1 . 2]"
1 12 CYS 1.544 0.071 3 0 "[ . 1 . 2]"
1 13 LYS 0.603 0.056 9 0 "[ . 1 . 2]"
1 14 ARG 0.668 0.049 16 0 "[ . 1 . 2]"
1 15 ARG 0.604 0.040 11 0 "[ . 1 . 2]"
1 16 GLY 1.028 0.126 18 0 "[ . 1 . 2]"
1 17 TYR 0.362 0.029 18 0 "[ . 1 . 2]"
1 18 ARG 0.090 0.032 18 0 "[ . 1 . 2]"
1 19 SER 0.627 0.052 12 0 "[ . 1 . 2]"
1 20 GLY 0.102 0.020 18 0 "[ . 1 . 2]"
1 21 LYS 0.299 0.021 18 0 "[ . 1 . 2]"
1 22 CYS 0.117 0.020 14 0 "[ . 1 . 2]"
1 23 ILE 1.192 0.047 3 0 "[ . 1 . 2]"
1 24 ASN 2.140 0.159 6 0 "[ . 1 . 2]"
1 25 ASN 2.207 0.159 6 0 "[ . 1 . 2]"
1 26 ALA 0.539 0.047 3 0 "[ . 1 . 2]"
1 27 CYS 0.300 0.082 6 0 "[ . 1 . 2]"
1 28 LYS 0.389 0.045 10 0 "[ . 1 . 2]"
1 29 CYS 1.701 0.174 19 0 "[ . 1 . 2]"
1 30 TYR 0.805 0.052 12 0 "[ . 1 . 2]"
1 31 PRO 0.320 0.095 18 0 "[ . 1 . 2]"
1 32 TYR 0.660 0.095 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 1 ALA HA 1 2 VAL H 2.600 . 2.600 2.423 2.152 2.601 0.001 12 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HB 3.400 . 3.400 3.126 2.957 3.541 0.141 16 0 "[ . 1 . 2]" 1
3 1 2 VAL HA 1 3 CYS H 2.400 . 2.400 2.417 2.298 2.445 0.045 19 0 "[ . 1 . 2]" 1
4 1 2 VAL HB 1 3 CYS H 2.900 . 2.900 2.884 2.388 2.924 0.024 11 0 "[ . 1 . 2]" 1
5 1 2 VAL QG 1 3 CYS H 7.700 . 7.700 2.128 1.921 3.154 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS CB 1 22 CYS SG 3.100 . 3.100 3.033 3.030 3.036 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 3 CYS HB2 2.600 . 2.600 2.592 2.488 2.621 0.021 8 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS HB3 2.600 . 2.600 2.479 2.411 2.601 0.001 19 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 4 VAL H 2.500 . 2.500 2.146 2.135 2.202 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS QB 1 4 VAL H 4.300 . 4.300 3.803 3.602 3.843 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS SG 1 22 CYS CB 3.100 . 3.100 3.039 3.034 3.049 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS SG 1 22 CYS SG 2.100 . 2.100 2.030 2.030 2.031 . 0 0 "[ . 1 . 2]" 1
13 1 4 VAL H 1 4 VAL HB 2.700 . 2.700 2.703 2.679 2.718 0.018 2 0 "[ . 1 . 2]" 1
14 1 4 VAL HA 1 5 TYR H 2.300 . 2.300 2.176 2.129 2.301 0.001 19 0 "[ . 1 . 2]" 1
15 1 4 VAL HB 1 5 TYR H 4.300 . 4.300 4.021 3.675 4.275 . 0 0 "[ . 1 . 2]" 1
16 1 4 VAL HB 1 7 THR H 3.400 . 3.400 2.585 2.316 2.906 . 0 0 "[ . 1 . 2]" 1
17 1 4 VAL QG 1 5 TYR H . . 5.800 2.537 1.930 2.991 . 0 0 "[ . 1 . 2]" 1
18 1 4 VAL QG 1 6 ARG H 5.600 . 5.600 2.184 1.953 2.788 . 0 0 "[ . 1 . 2]" 1
19 1 4 VAL QG 1 7 THR H 5.300 . 5.300 2.026 1.909 2.539 . 0 0 "[ . 1 . 2]" 1
20 1 4 VAL O 1 8 CYS H 2.000 . 2.000 1.869 1.790 2.010 0.010 2 0 "[ . 1 . 2]" 1
21 1 4 VAL O 1 8 CYS N 3.000 . 3.000 2.774 2.685 2.911 . 0 0 "[ . 1 . 2]" 1
22 1 5 TYR CG 1 6 ARG H 7.300 . 7.300 4.079 3.462 4.362 . 0 0 "[ . 1 . 2]" 1
23 1 5 TYR CG 1 6 ARG HA 8.000 . 8.000 4.781 4.072 5.201 . 0 0 "[ . 1 . 2]" 1
24 1 5 TYR CG 1 6 ARG HB2 8.000 . 8.000 5.526 4.712 5.951 . 0 0 "[ . 1 . 2]" 1
25 1 5 TYR CG 1 6 ARG HB3 8.000 . 8.000 6.697 5.970 7.058 . 0 0 "[ . 1 . 2]" 1
26 1 5 TYR CG 1 9 ASP QB 8.400 . 8.400 4.130 3.762 4.713 . 0 0 "[ . 1 . 2]" 1
27 1 5 TYR CG 1 21 LYS HA 7.900 . 7.900 4.450 3.792 5.353 . 0 0 "[ . 1 . 2]" 1
28 1 5 TYR CZ 1 9 ASP QB 8.000 . 8.000 4.471 3.770 5.632 . 0 0 "[ . 1 . 2]" 1
29 1 5 TYR H 1 5 TYR HA 2.900 . 2.900 2.810 2.758 2.841 . 0 0 "[ . 1 . 2]" 1
30 1 5 TYR H 1 5 TYR HB2 2.900 . 2.900 2.395 2.105 2.844 . 0 0 "[ . 1 . 2]" 1
31 1 5 TYR H 1 5 TYR HB3 2.900 . 2.900 2.675 2.224 2.954 0.054 6 0 "[ . 1 . 2]" 1
32 1 5 TYR H 1 6 ARG H 4.200 . 4.200 2.718 2.613 2.938 . 0 0 "[ . 1 . 2]" 1
33 1 5 TYR HA 1 5 TYR HB2 2.900 . 2.900 2.536 2.309 2.701 . 0 0 "[ . 1 . 2]" 1
34 1 5 TYR HA 1 5 TYR HB3 2.900 . 2.900 2.983 2.945 3.004 0.104 20 0 "[ . 1 . 2]" 1
35 1 5 TYR HA 1 8 CYS QB 3.600 . 3.600 2.809 2.575 3.212 . 0 0 "[ . 1 . 2]" 1
36 1 5 TYR QB 1 6 ARG H 3.300 . 3.300 2.485 2.317 2.632 . 0 0 "[ . 1 . 2]" 1
37 1 5 TYR HB2 1 6 ARG H 4.000 . 4.000 3.688 3.307 4.001 0.001 17 0 "[ . 1 . 2]" 1
38 1 5 TYR HB3 1 6 ARG H 4.000 . 4.000 2.528 2.341 2.670 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR O 1 9 ASP H 2.000 . 2.000 1.848 1.790 2.010 0.010 2 0 "[ . 1 . 2]" 1
40 1 5 TYR O 1 9 ASP N 3.000 . 3.000 2.713 2.617 2.852 . 0 0 "[ . 1 . 2]" 1
41 1 6 ARG H 1 6 ARG HA 2.800 . 2.800 2.820 2.801 2.839 0.039 9 0 "[ . 1 . 2]" 1
42 1 6 ARG H 1 6 ARG HB2 2.900 . 2.900 2.178 2.146 2.206 . 0 0 "[ . 1 . 2]" 1
43 1 6 ARG H 1 6 ARG QB 2.700 . 2.700 2.120 2.095 2.143 . 0 0 "[ . 1 . 2]" 1
44 1 6 ARG H 1 6 ARG HB3 2.900 . 2.900 2.918 2.910 2.932 0.032 6 0 "[ . 1 . 2]" 1
45 1 6 ARG H 1 7 THR H 2.900 . 2.900 2.638 2.586 2.729 . 0 0 "[ . 1 . 2]" 1
46 1 6 ARG HA 1 6 ARG HB2 2.900 . 2.900 2.668 2.657 2.680 . 0 0 "[ . 1 . 2]" 1
47 1 6 ARG HA 1 6 ARG HB3 2.900 . 2.900 2.957 2.949 2.961 0.061 2 0 "[ . 1 . 2]" 1
48 1 6 ARG HA 1 6 ARG HE 6.000 . 6.000 4.468 2.478 5.582 . 0 0 "[ . 1 . 2]" 1
49 1 6 ARG HA 1 9 ASP H 4.900 . 4.900 3.550 3.409 3.619 . 0 0 "[ . 1 . 2]" 1
50 1 6 ARG HA 1 9 ASP HB2 3.500 . 3.500 3.394 2.785 3.513 0.013 13 0 "[ . 1 . 2]" 1
51 1 6 ARG HA 1 9 ASP QB 3.000 . 3.000 2.591 2.458 2.683 . 0 0 "[ . 1 . 2]" 1
52 1 6 ARG HA 1 9 ASP HB3 3.500 . 3.500 2.734 2.514 3.505 0.005 2 0 "[ . 1 . 2]" 1
53 1 6 ARG HA 1 10 LYS H 6.500 . 6.500 3.785 3.713 3.955 . 0 0 "[ . 1 . 2]" 1
54 1 6 ARG QB 1 7 THR H 3.200 . 3.200 2.675 2.565 2.753 . 0 0 "[ . 1 . 2]" 1
55 1 6 ARG HB2 1 7 THR H 3.600 . 3.600 3.594 3.537 3.620 0.020 6 0 "[ . 1 . 2]" 1
56 1 6 ARG HB3 1 7 THR H 3.600 . 3.600 2.759 2.632 2.854 . 0 0 "[ . 1 . 2]" 1
57 1 6 ARG O 1 10 LYS H 2.000 . 2.000 2.033 2.022 2.041 0.041 3 0 "[ . 1 . 2]" 1
58 1 6 ARG O 1 10 LYS N 3.000 . 3.000 2.976 2.944 3.003 0.003 5 0 "[ . 1 . 2]" 1
59 1 7 THR H 1 7 THR HB 2.800 . 2.800 2.676 2.490 2.812 0.012 6 0 "[ . 1 . 2]" 1
60 1 7 THR H 1 8 CYS H 2.400 . 2.400 2.477 2.460 2.501 0.101 6 0 "[ . 1 . 2]" 1
61 1 7 THR HA 1 7 THR HB 3.000 . 3.000 3.010 2.992 3.023 0.023 18 0 "[ . 1 . 2]" 1
62 1 7 THR HA 1 7 THR HG1 3.200 . 3.200 2.181 2.083 2.396 . 0 0 "[ . 1 . 2]" 1
63 1 7 THR HA 1 10 LYS H 3.800 . 3.800 3.641 3.597 3.682 . 0 0 "[ . 1 . 2]" 1
64 1 7 THR HA 1 11 ASP H 4.800 . 4.800 3.836 3.727 3.985 . 0 0 "[ . 1 . 2]" 1
65 1 7 THR HB 1 8 CYS H 2.700 . 2.700 2.581 2.470 2.683 . 0 0 "[ . 1 . 2]" 1
66 1 7 THR HG1 1 8 CYS H 6.400 . 6.400 3.561 3.321 3.701 . 0 0 "[ . 1 . 2]" 1
67 1 7 THR O 1 11 ASP H 2.000 . 2.000 2.004 1.811 2.031 0.031 6 0 "[ . 1 . 2]" 1
68 1 7 THR O 1 11 ASP N 3.000 . 3.000 2.934 2.746 2.967 . 0 0 "[ . 1 . 2]" 1
69 1 8 CYS CB 1 27 CYS SG 3.100 . 3.100 3.038 3.033 3.051 . 0 0 "[ . 1 . 2]" 1
70 1 8 CYS H 1 8 CYS HB2 2.700 . 2.700 2.471 2.317 2.718 0.018 18 0 "[ . 1 . 2]" 1
71 1 8 CYS H 1 8 CYS HB3 2.700 . 2.700 2.632 2.330 2.777 0.077 6 0 "[ . 1 . 2]" 1
72 1 8 CYS H 1 9 ASP H 2.900 . 2.900 2.528 2.469 2.647 . 0 0 "[ . 1 . 2]" 1
73 1 8 CYS HA 1 11 ASP H 4.800 . 4.800 3.678 3.496 3.838 . 0 0 "[ . 1 . 2]" 1
74 1 8 CYS QB 1 9 ASP H 3.400 . 3.400 2.624 2.478 2.733 . 0 0 "[ . 1 . 2]" 1
75 1 8 CYS HB2 1 9 ASP H 4.100 . 4.100 3.809 3.672 3.962 . 0 0 "[ . 1 . 2]" 1
76 1 8 CYS HB3 1 9 ASP H 4.100 . 4.100 2.676 2.519 2.805 . 0 0 "[ . 1 . 2]" 1
77 1 8 CYS O 1 12 CYS H 2.000 . 2.000 2.018 1.997 2.050 0.050 18 0 "[ . 1 . 2]" 1
78 1 8 CYS O 1 12 CYS N 3.000 . 3.000 2.940 2.842 3.015 0.015 18 0 "[ . 1 . 2]" 1
79 1 8 CYS SG 1 27 CYS CB 3.100 . 3.100 3.036 3.023 3.045 . 0 0 "[ . 1 . 2]" 1
80 1 8 CYS SG 1 27 CYS SG 2.100 . 2.100 2.030 2.028 2.031 . 0 0 "[ . 1 . 2]" 1
81 1 9 ASP H 1 9 ASP HA 2.800 . 2.800 2.819 2.805 2.834 0.034 11 0 "[ . 1 . 2]" 1
82 1 9 ASP H 1 9 ASP QB 3.400 . 3.400 2.233 2.042 2.263 . 0 0 "[ . 1 . 2]" 1
83 1 9 ASP H 1 10 LYS H 2.700 . 2.700 2.697 2.645 2.744 0.044 18 0 "[ . 1 . 2]" 1
84 1 9 ASP HA 1 9 ASP QB 2.800 . 2.800 2.399 2.355 2.536 . 0 0 "[ . 1 . 2]" 1
85 1 9 ASP QB 1 10 LYS H 3.300 . 3.300 2.398 2.325 2.579 . 0 0 "[ . 1 . 2]" 1
86 1 9 ASP HB2 1 10 LYS H 3.800 . 3.800 3.688 3.144 3.808 0.008 3 0 "[ . 1 . 2]" 1
87 1 9 ASP HB3 1 10 LYS H 3.800 . 3.800 2.434 2.351 2.739 . 0 0 "[ . 1 . 2]" 1
88 1 9 ASP O 1 13 LYS H 2.000 . 2.000 1.816 1.783 1.891 0.017 18 0 "[ . 1 . 2]" 1
89 1 9 ASP O 1 13 LYS N 3.000 . 3.000 2.734 2.605 2.869 . 0 0 "[ . 1 . 2]" 1
90 1 10 LYS H 1 10 LYS HA 2.800 . 2.800 2.813 2.801 2.829 0.029 9 0 "[ . 1 . 2]" 1
91 1 10 LYS H 1 10 LYS QB 3.500 . 3.500 2.115 2.035 2.566 . 0 0 "[ . 1 . 2]" 1
92 1 10 LYS H 1 11 ASP H 2.800 . 2.800 2.726 2.623 2.812 0.012 16 0 "[ . 1 . 2]" 1
93 1 10 LYS HA 1 10 LYS HB2 2.800 . 2.800 2.782 2.425 2.848 0.048 17 0 "[ . 1 . 2]" 1
94 1 10 LYS HA 1 10 LYS HB3 2.800 . 2.800 2.777 2.424 2.846 0.046 8 0 "[ . 1 . 2]" 1
95 1 10 LYS HA 1 10 LYS QG 4.000 . 4.000 2.319 2.029 3.363 . 0 0 "[ . 1 . 2]" 1
96 1 10 LYS HA 1 10 LYS NZ 6.000 . 6.000 5.438 4.562 6.001 0.001 20 0 "[ . 1 . 2]" 1
97 1 10 LYS HA 1 13 LYS H 3.500 . 3.500 3.509 3.340 3.556 0.056 9 0 "[ . 1 . 2]" 1
98 1 10 LYS QB 1 11 ASP H 3.800 . 3.800 2.711 2.478 3.427 . 0 0 "[ . 1 . 2]" 1
99 1 10 LYS O 1 14 ARG H 2.000 . 2.000 2.004 1.851 2.049 0.049 16 0 "[ . 1 . 2]" 1
100 1 10 LYS O 1 14 ARG N 3.000 . 3.000 2.890 2.733 2.995 . 0 0 "[ . 1 . 2]" 1
101 1 11 ASP H 1 11 ASP HB2 3.000 . 3.000 2.114 2.065 2.156 . 0 0 "[ . 1 . 2]" 1
102 1 11 ASP H 1 11 ASP HB3 3.000 . 3.000 3.035 3.015 3.067 0.067 3 0 "[ . 1 . 2]" 1
103 1 11 ASP H 1 12 CYS H 2.800 . 2.800 2.765 2.603 2.821 0.021 18 0 "[ . 1 . 2]" 1
104 1 11 ASP HA 1 11 ASP HB2 2.900 . 2.900 2.714 2.701 2.749 . 0 0 "[ . 1 . 2]" 1
105 1 11 ASP HA 1 11 ASP HB3 2.900 . 2.900 2.942 2.925 2.950 0.050 1 0 "[ . 1 . 2]" 1
106 1 11 ASP HA 1 14 ARG H 4.500 . 4.500 3.755 3.487 4.124 . 0 0 "[ . 1 . 2]" 1
107 1 11 ASP HB2 1 12 CYS H 3.300 . 3.300 3.331 3.314 3.371 0.071 3 0 "[ . 1 . 2]" 1
108 1 11 ASP HB3 1 12 CYS H 3.300 . 3.300 2.512 2.391 2.785 . 0 0 "[ . 1 . 2]" 1
109 1 12 CYS CB 1 29 CYS SG 3.100 . 3.100 3.032 3.020 3.043 . 0 0 "[ . 1 . 2]" 1
110 1 12 CYS H 1 12 CYS HB2 2.700 . 2.700 2.406 2.333 2.637 . 0 0 "[ . 1 . 2]" 1
111 1 12 CYS H 1 12 CYS HB3 2.700 . 2.700 2.677 2.415 2.729 0.029 16 0 "[ . 1 . 2]" 1
112 1 12 CYS H 1 13 LYS H 2.800 . 2.800 2.671 2.546 2.806 0.006 4 0 "[ . 1 . 2]" 1
113 1 12 CYS HA 1 15 ARG H 3.600 . 3.600 3.409 3.252 3.607 0.007 15 0 "[ . 1 . 2]" 1
114 1 12 CYS HA 1 17 TYR CG 6.200 . 6.200 4.891 4.201 5.904 . 0 0 "[ . 1 . 2]" 1
115 1 12 CYS QB 1 13 LYS H 3.200 . 3.200 2.495 2.244 2.733 . 0 0 "[ . 1 . 2]" 1
116 1 12 CYS HB2 1 13 LYS H 3.800 . 3.800 3.738 3.548 3.814 0.014 19 0 "[ . 1 . 2]" 1
117 1 12 CYS HB3 1 13 LYS H 3.800 . 3.800 2.535 2.269 2.800 . 0 0 "[ . 1 . 2]" 1
118 1 12 CYS O 1 15 ARG H 2.000 . 2.000 2.010 2.001 2.023 0.023 13 0 "[ . 1 . 2]" 1
119 1 12 CYS O 1 15 ARG N 3.000 . 3.000 2.850 2.705 2.934 . 0 0 "[ . 1 . 2]" 1
120 1 12 CYS SG 1 29 CYS CB 3.100 . 3.100 3.034 3.022 3.042 . 0 0 "[ . 1 . 2]" 1
121 1 12 CYS SG 1 29 CYS SG 2.100 . 2.100 2.029 2.027 2.030 . 0 0 "[ . 1 . 2]" 1
122 1 13 LYS H 1 13 LYS HB2 3.600 . 3.600 2.649 2.061 3.609 0.009 3 0 "[ . 1 . 2]" 1
123 1 13 LYS H 1 13 LYS QB 2.900 . 2.900 2.229 2.040 2.567 . 0 0 "[ . 1 . 2]" 1
124 1 13 LYS H 1 13 LYS HB3 3.600 . 3.600 2.999 2.177 3.544 . 0 0 "[ . 1 . 2]" 1
125 1 13 LYS H 1 13 LYS QD 4.000 . 4.000 3.408 2.779 3.593 . 0 0 "[ . 1 . 2]" 1
126 1 13 LYS H 1 14 ARG H 5.500 . 5.500 2.720 2.630 2.926 . 0 0 "[ . 1 . 2]" 1
127 1 14 ARG H 1 14 ARG HA 2.900 . 2.900 2.868 2.818 2.925 0.025 5 0 "[ . 1 . 2]" 1
128 1 14 ARG H 1 14 ARG QG 4.400 . 4.400 3.201 1.959 3.968 . 0 0 "[ . 1 . 2]" 1
129 1 14 ARG H 1 15 ARG H 2.700 . 2.700 2.565 2.348 2.704 0.004 5 0 "[ . 1 . 2]" 1
130 1 14 ARG HA 1 14 ARG HE 6.000 . 6.000 4.622 2.447 5.480 . 0 0 "[ . 1 . 2]" 1
131 1 14 ARG HA 1 17 TYR H 5.000 . 5.000 4.975 4.717 5.029 0.029 18 0 "[ . 1 . 2]" 1
132 1 15 ARG CZ 1 15 ARG QB 5.100 . 5.100 4.274 3.572 4.549 . 0 0 "[ . 1 . 2]" 1
133 1 15 ARG H 1 15 ARG HA 2.900 . 2.900 2.904 2.848 2.940 0.040 11 0 "[ . 1 . 2]" 1
134 1 15 ARG H 1 15 ARG QD 4.900 . 4.900 4.249 3.927 4.377 . 0 0 "[ . 1 . 2]" 1
135 1 15 ARG H 1 16 GLY H 2.700 . 2.700 2.635 2.423 2.714 0.014 20 0 "[ . 1 . 2]" 1
136 1 15 ARG HA 1 15 ARG QD 4.100 . 4.100 3.201 2.101 3.658 . 0 0 "[ . 1 . 2]" 1
137 1 15 ARG QB 1 15 ARG QD 3.000 . 3.000 2.059 1.933 2.343 . 0 0 "[ . 1 . 2]" 1
138 1 15 ARG QB 1 17 TYR CG 5.900 . 5.900 4.015 3.554 4.837 . 0 0 "[ . 1 . 2]" 1
139 1 15 ARG HB2 1 15 ARG HD2 4.000 . 4.000 2.876 1.979 3.546 . 0 0 "[ . 1 . 2]" 1
140 1 15 ARG HB2 1 15 ARG HD3 4.000 . 4.000 3.188 2.016 4.006 0.006 5 0 "[ . 1 . 2]" 1
141 1 15 ARG HB3 1 15 ARG HD2 4.000 . 4.000 2.993 2.121 3.985 . 0 0 "[ . 1 . 2]" 1
142 1 15 ARG HB3 1 15 ARG HD3 4.000 . 4.000 3.126 1.994 3.684 . 0 0 "[ . 1 . 2]" 1
143 1 15 ARG QD 1 17 TYR CZ 6.400 . 6.400 5.279 3.463 5.707 . 0 0 "[ . 1 . 2]" 1
144 1 15 ARG QG 1 17 TYR CG 8.000 . 8.000 5.585 4.878 6.679 . 0 0 "[ . 1 . 2]" 1
145 1 16 GLY H 1 16 GLY HA2 2.800 . 2.800 2.431 2.293 2.787 . 0 0 "[ . 1 . 2]" 1
146 1 16 GLY H 1 16 GLY HA3 2.800 . 2.800 2.849 2.804 2.926 0.126 18 0 "[ . 1 . 2]" 1
147 1 17 TYR CG 1 19 SER QB 8.900 . 8.900 7.381 6.914 7.907 . 0 0 "[ . 1 . 2]" 1
148 1 17 TYR CG 1 29 CYS QB 9.900 . 9.900 3.252 2.724 4.586 . 0 0 "[ . 1 . 2]" 1
149 1 17 TYR CG 1 31 PRO HA 8.000 . 8.000 3.899 3.005 4.545 . 0 0 "[ . 1 . 2]" 1
150 1 17 TYR H 1 17 TYR HB2 3.800 . 3.800 2.647 2.484 2.730 . 0 0 "[ . 1 . 2]" 1
151 1 17 TYR H 1 17 TYR QB 3.000 . 3.000 2.598 2.446 2.673 . 0 0 "[ . 1 . 2]" 1
152 1 17 TYR H 1 17 TYR HB3 3.800 . 3.800 3.778 3.656 3.823 0.023 8 0 "[ . 1 . 2]" 1
153 1 17 TYR HA 1 18 ARG H 3.100 . 3.100 2.508 2.354 2.671 . 0 0 "[ . 1 . 2]" 1
154 1 17 TYR QB 1 18 ARG H 4.200 . 4.200 2.203 1.943 2.530 . 0 0 "[ . 1 . 2]" 1
155 1 17 TYR QB 1 19 SER H 3.900 . 3.900 3.101 2.596 3.488 . 0 0 "[ . 1 . 2]" 1
156 1 17 TYR QB 1 30 TYR CZ 8.900 . 8.900 7.908 7.636 7.957 . 0 0 "[ . 1 . 2]" 1
157 1 17 TYR QB 1 30 TYR H 4.800 . 4.800 3.256 2.713 4.201 . 0 0 "[ . 1 . 2]" 1
158 1 18 ARG H 1 18 ARG QB 3.600 . 3.600 2.355 2.070 2.902 . 0 0 "[ . 1 . 2]" 1
159 1 18 ARG H 1 18 ARG QG 4.500 . 4.500 3.547 2.234 4.041 . 0 0 "[ . 1 . 2]" 1
160 1 18 ARG H 1 19 SER H 2.600 . 2.600 2.313 1.950 2.606 0.006 19 0 "[ . 1 . 2]" 1
161 1 18 ARG HA 1 18 ARG HE 6.000 . 6.000 4.368 2.280 5.700 . 0 0 "[ . 1 . 2]" 1
162 1 18 ARG HA 1 18 ARG QG 3.900 . 3.900 2.428 2.021 3.369 . 0 0 "[ . 1 . 2]" 1
163 1 18 ARG HA 1 32 TYR CZ 6.700 . 6.700 6.278 4.591 6.732 0.032 18 0 "[ . 1 . 2]" 1
164 1 18 ARG QB 1 19 SER H 4.200 . 4.200 2.612 2.068 3.608 . 0 0 "[ . 1 . 2]" 1
165 1 18 ARG QB 1 32 TYR CG 9.000 . 9.000 3.991 3.232 4.690 . 0 0 "[ . 1 . 2]" 1
166 1 18 ARG QB 1 32 TYR CZ 8.300 . 8.300 4.816 2.946 6.120 . 0 0 "[ . 1 . 2]" 1
167 1 18 ARG QD 1 32 TYR CG 9.000 . 9.000 4.146 2.626 6.518 . 0 0 "[ . 1 . 2]" 1
168 1 18 ARG QD 1 32 TYR CZ 9.000 . 9.000 4.123 2.835 6.220 . 0 0 "[ . 1 . 2]" 1
169 1 18 ARG QG 1 19 SER H 6.100 . 6.100 3.866 1.968 4.568 . 0 0 "[ . 1 . 2]" 1
170 1 18 ARG QG 1 32 TYR CG 8.600 . 8.600 3.743 2.643 5.422 . 0 0 "[ . 1 . 2]" 1
171 1 18 ARG QG 1 32 TYR HA 5.300 . 5.300 3.358 1.989 4.769 . 0 0 "[ . 1 . 2]" 1
172 1 19 SER H 1 20 GLY H 6.000 . 6.000 4.369 4.302 4.438 . 0 0 "[ . 1 . 2]" 1
173 1 19 SER H 1 30 TYR H 3.000 . 3.000 2.982 2.860 3.027 0.027 15 0 "[ . 1 . 2]" 1
174 1 19 SER H 1 30 TYR QB 4.900 . 4.900 3.229 2.302 4.119 . 0 0 "[ . 1 . 2]" 1
175 1 19 SER H 1 30 TYR O 2.000 . 2.000 2.018 1.998 2.052 0.052 12 0 "[ . 1 . 2]" 1
176 1 19 SER HA 1 19 SER QB 2.700 . 2.700 2.301 2.161 2.427 . 0 0 "[ . 1 . 2]" 1
177 1 19 SER HA 1 20 GLY H 2.800 . 2.800 2.488 2.250 2.690 . 0 0 "[ . 1 . 2]" 1
178 1 19 SER QB 1 20 GLY H 3.800 . 3.800 2.556 1.948 3.402 . 0 0 "[ . 1 . 2]" 1
179 1 19 SER QB 1 30 TYR CG 7.600 . 7.600 4.507 3.002 6.225 . 0 0 "[ . 1 . 2]" 1
180 1 19 SER N 1 30 TYR O 3.000 . 3.000 2.961 2.896 3.003 0.003 18 0 "[ . 1 . 2]" 1
181 1 19 SER O 1 30 TYR H 2.000 . 2.000 1.835 1.777 2.006 0.023 18 0 "[ . 1 . 2]" 1
182 1 19 SER O 1 30 TYR N 3.000 . 3.000 2.679 2.534 2.769 . 0 0 "[ . 1 . 2]" 1
183 1 20 GLY QA 1 21 LYS H 2.500 . 2.500 2.233 2.219 2.248 . 0 0 "[ . 1 . 2]" 1
184 1 20 GLY QA 1 29 CYS HA 3.100 . 3.100 1.906 1.781 2.107 0.019 12 0 "[ . 1 . 2]" 1
185 1 20 GLY QA 1 30 TYR CG 7.300 . 7.300 4.108 3.351 5.047 . 0 0 "[ . 1 . 2]" 1
186 1 20 GLY QA 1 30 TYR H 4.300 . 4.300 3.032 2.750 3.198 . 0 0 "[ . 1 . 2]" 1
187 1 20 GLY HA2 1 21 LYS H 2.800 . 2.800 2.436 2.333 2.803 0.003 19 0 "[ . 1 . 2]" 1
188 1 20 GLY HA2 1 29 CYS HA 3.400 . 3.400 2.062 1.814 2.349 . 0 0 "[ . 1 . 2]" 1
189 1 20 GLY HA3 1 21 LYS H 2.800 . 2.800 2.699 2.327 2.808 0.008 6 0 "[ . 1 . 2]" 1
190 1 20 GLY HA3 1 29 CYS HA 3.400 . 3.400 2.553 1.845 3.420 0.020 18 0 "[ . 1 . 2]" 1
191 1 21 LYS H 1 28 LYS H 3.300 . 3.300 3.253 2.996 3.321 0.021 18 0 "[ . 1 . 2]" 1
192 1 21 LYS H 1 28 LYS O 2.000 . 2.000 1.891 1.785 2.004 0.015 14 0 "[ . 1 . 2]" 1
193 1 21 LYS H 1 29 CYS HA 3.400 . 3.400 3.316 3.022 3.418 0.018 14 0 "[ . 1 . 2]" 1
194 1 21 LYS H 1 30 TYR CG 8.000 . 8.000 5.812 5.034 6.653 . 0 0 "[ . 1 . 2]" 1
195 1 21 LYS H 1 30 TYR CZ 6.900 . 6.900 4.841 3.843 6.101 . 0 0 "[ . 1 . 2]" 1
196 1 21 LYS HA 1 21 LYS QG 3.600 . 3.600 2.369 2.036 3.309 . 0 0 "[ . 1 . 2]" 1
197 1 21 LYS QB 1 22 CYS H 4.400 . 4.400 3.017 2.335 3.770 . 0 0 "[ . 1 . 2]" 1
198 1 21 LYS QB 1 30 TYR CZ 7.600 . 7.600 4.196 3.082 6.130 . 0 0 "[ . 1 . 2]" 1
199 1 21 LYS QD 1 30 TYR CZ 9.000 . 9.000 4.690 2.504 7.287 . 0 0 "[ . 1 . 2]" 1
200 1 21 LYS HG2 1 30 TYR CZ 8.000 . 8.000 6.052 4.357 8.006 0.006 12 0 "[ . 1 . 2]" 1
201 1 21 LYS HG3 1 30 TYR CZ 8.000 . 8.000 5.375 3.529 7.317 . 0 0 "[ . 1 . 2]" 1
202 1 21 LYS N 1 28 LYS O 3.000 . 3.000 2.799 2.579 2.963 . 0 0 "[ . 1 . 2]" 1
203 1 21 LYS O 1 28 LYS H 2.000 . 2.000 1.905 1.788 2.017 0.017 3 0 "[ . 1 . 2]" 1
204 1 21 LYS O 1 28 LYS N 3.000 . 3.000 2.763 2.562 2.993 . 0 0 "[ . 1 . 2]" 1
205 1 22 CYS H 1 22 CYS QB 3.300 . 3.300 2.335 2.214 2.524 . 0 0 "[ . 1 . 2]" 1
206 1 22 CYS HA 1 23 ILE H 2.300 . 2.300 2.167 2.135 2.301 0.001 19 0 "[ . 1 . 2]" 1
207 1 22 CYS HA 1 28 LYS H 3.200 . 3.200 3.052 2.481 3.220 0.020 14 0 "[ . 1 . 2]" 1
208 1 22 CYS QB 1 23 ILE H 4.600 . 4.600 3.902 3.820 4.029 . 0 0 "[ . 1 . 2]" 1
209 1 23 ILE H 1 23 ILE HA 2.900 . 2.900 2.917 2.843 2.940 0.040 18 0 "[ . 1 . 2]" 1
210 1 23 ILE H 1 23 ILE HB 2.800 . 2.800 2.761 2.621 2.829 0.029 11 0 "[ . 1 . 2]" 1
211 1 23 ILE H 1 26 ALA H 3.400 . 3.400 3.202 2.925 3.410 0.010 16 0 "[ . 1 . 2]" 1
212 1 23 ILE H 1 26 ALA O 2.000 . 2.000 1.898 1.773 2.005 0.027 17 0 "[ . 1 . 2]" 1
213 1 23 ILE H 1 27 CYS HA 3.400 . 3.400 3.023 2.315 3.412 0.012 19 0 "[ . 1 . 2]" 1
214 1 23 ILE HA 1 24 ASN H 2.400 . 2.400 2.254 2.147 2.354 . 0 0 "[ . 1 . 2]" 1
215 1 23 ILE QG 1 30 TYR CZ 9.000 . 9.000 5.855 4.663 6.629 . 0 0 "[ . 1 . 2]" 1
216 1 23 ILE N 1 26 ALA O 3.000 . 3.000 2.761 2.593 2.972 . 0 0 "[ . 1 . 2]" 1
217 1 23 ILE O 1 26 ALA H 2.000 . 2.000 2.008 1.833 2.047 0.047 3 0 "[ . 1 . 2]" 1
218 1 23 ILE O 1 26 ALA N 3.000 . 3.000 2.833 2.573 3.013 0.013 3 0 "[ . 1 . 2]" 1
219 1 24 ASN H 1 24 ASN QB 3.700 . 3.700 2.984 2.433 3.303 . 0 0 "[ . 1 . 2]" 1
220 1 24 ASN H 1 25 ASN H 3.300 . 3.300 2.897 2.728 3.042 . 0 0 "[ . 1 . 2]" 1
221 1 24 ASN HA 1 24 ASN QB 2.700 . 2.700 2.380 2.158 2.446 . 0 0 "[ . 1 . 2]" 1
222 1 24 ASN HA 1 25 ASN H 3.300 . 3.300 2.904 2.536 3.446 0.146 3 0 "[ . 1 . 2]" 1
223 1 24 ASN HB2 1 25 ASN H 4.300 . 4.300 3.973 2.903 4.423 0.123 6 0 "[ . 1 . 2]" 1
224 1 24 ASN HB3 1 25 ASN H 4.300 . 4.300 4.210 3.737 4.459 0.159 6 0 "[ . 1 . 2]" 1
225 1 25 ASN H 1 25 ASN HA 2.900 . 2.900 2.464 2.274 2.903 0.003 9 0 "[ . 1 . 2]" 1
226 1 25 ASN H 1 25 ASN QB 3.600 . 3.600 2.930 2.724 3.209 . 0 0 "[ . 1 . 2]" 1
227 1 25 ASN H 1 26 ALA H 3.100 . 3.100 2.582 2.171 2.843 . 0 0 "[ . 1 . 2]" 1
228 1 25 ASN HA 1 25 ASN HB2 2.900 . 2.900 2.669 2.396 2.908 0.008 19 0 "[ . 1 . 2]" 1
229 1 25 ASN HA 1 25 ASN HB3 2.900 . 2.900 2.710 2.420 2.909 0.009 3 0 "[ . 1 . 2]" 1
230 1 25 ASN HA 1 26 ALA H 3.100 . 3.100 2.921 2.818 2.999 . 0 0 "[ . 1 . 2]" 1
231 1 26 ALA H 1 26 ALA MB 3.400 . 3.400 2.679 2.526 2.869 . 0 0 "[ . 1 . 2]" 1
232 1 26 ALA HA 1 27 CYS H 3.300 . 3.300 2.157 2.143 2.181 . 0 0 "[ . 1 . 2]" 1
233 1 27 CYS H 1 27 CYS HB2 2.800 . 2.800 2.470 2.279 2.723 . 0 0 "[ . 1 . 2]" 1
234 1 27 CYS H 1 27 CYS HB3 2.800 . 2.800 2.735 2.411 2.882 0.082 6 0 "[ . 1 . 2]" 1
235 1 27 CYS H 1 28 LYS H 6.000 . 6.000 4.324 4.032 4.553 . 0 0 "[ . 1 . 2]" 1
236 1 27 CYS QB 1 28 LYS H 6.900 . 6.900 3.857 3.552 4.037 . 0 0 "[ . 1 . 2]" 1
237 1 28 LYS H 1 28 LYS HB2 3.500 . 3.500 2.567 2.144 3.545 0.045 10 0 "[ . 1 . 2]" 1
238 1 28 LYS H 1 28 LYS HB3 3.500 . 3.500 3.136 2.823 3.499 . 0 0 "[ . 1 . 2]" 1
239 1 28 LYS H 1 28 LYS QE 6.900 . 6.900 5.363 3.778 6.127 . 0 0 "[ . 1 . 2]" 1
240 1 28 LYS H 1 29 CYS H 4.600 . 4.600 4.436 4.141 4.591 . 0 0 "[ . 1 . 2]" 1
241 1 28 LYS HA 1 28 LYS HE2 5.600 . 5.600 4.615 3.486 5.298 . 0 0 "[ . 1 . 2]" 1
242 1 28 LYS HA 1 28 LYS QE 5.100 . 5.100 4.093 3.221 4.547 . 0 0 "[ . 1 . 2]" 1
243 1 28 LYS HA 1 28 LYS HE3 5.600 . 5.600 4.713 3.790 5.393 . 0 0 "[ . 1 . 2]" 1
244 1 28 LYS HA 1 29 CYS H 2.400 . 2.400 2.238 2.140 2.401 0.001 3 0 "[ . 1 . 2]" 1
245 1 28 LYS QD 1 29 CYS H 7.000 . 7.000 4.078 1.978 5.391 . 0 0 "[ . 1 . 2]" 1
246 1 28 LYS QD 1 30 TYR CZ 9.000 . 9.000 5.056 3.431 7.452 . 0 0 "[ . 1 . 2]" 1
247 1 29 CYS H 1 29 CYS QB 3.500 . 3.500 2.695 2.092 3.172 . 0 0 "[ . 1 . 2]" 1
248 1 29 CYS HA 1 29 CYS HB2 2.800 . 2.800 2.798 2.341 2.944 0.144 15 0 "[ . 1 . 2]" 1
249 1 29 CYS HA 1 29 CYS HB3 2.800 . 2.800 2.549 2.228 2.974 0.174 19 0 "[ . 1 . 2]" 1
250 1 29 CYS HA 1 30 TYR CG 8.000 . 8.000 4.174 3.895 4.652 . 0 0 "[ . 1 . 2]" 1
251 1 29 CYS HA 1 30 TYR H 2.400 . 2.400 2.380 2.194 2.447 0.047 3 0 "[ . 1 . 2]" 1
252 1 29 CYS QB 1 30 TYR H 3.700 . 3.700 2.643 2.393 3.352 . 0 0 "[ . 1 . 2]" 1
253 1 30 TYR H 1 30 TYR HB2 3.900 . 3.900 2.922 2.560 3.226 . 0 0 "[ . 1 . 2]" 1
254 1 30 TYR H 1 30 TYR QB 3.300 . 3.300 2.833 2.518 3.009 . 0 0 "[ . 1 . 2]" 1
255 1 30 TYR H 1 30 TYR HB3 3.900 . 3.900 3.847 3.598 3.917 0.017 16 0 "[ . 1 . 2]" 1
256 1 31 PRO QB 1 32 TYR H 3.500 . 3.500 2.368 1.972 2.978 . 0 0 "[ . 1 . 2]" 1
257 1 31 PRO HB2 1 32 TYR H 3.800 . 3.800 2.417 1.990 3.091 . 0 0 "[ . 1 . 2]" 1
258 1 31 PRO HB3 1 32 TYR H 3.800 . 3.800 3.487 3.218 3.895 0.095 18 0 "[ . 1 . 2]" 1
259 1 32 TYR H 1 32 TYR HB2 3.500 . 3.500 2.592 2.065 3.578 0.078 14 0 "[ . 1 . 2]" 1
260 1 32 TYR H 1 32 TYR QB 2.900 . 2.900 2.237 2.043 2.672 . 0 0 "[ . 1 . 2]" 1
261 1 32 TYR H 1 32 TYR HB3 3.500 . 3.500 2.989 2.250 3.519 0.019 2 0 "[ . 1 . 2]" 1
262 1 32 TYR HA 1 32 TYR HB2 3.000 . 3.000 2.664 2.219 2.959 . 0 0 "[ . 1 . 2]" 1
263 1 32 TYR HA 1 32 TYR HB3 3.000 . 3.000 2.796 2.436 3.001 0.001 19 0 "[ . 1 . 2]" 1
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