NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403708 |
1wpd   |
6347 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wpd
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 211
_Distance_constraint_stats_list.Viol_count 1054
_Distance_constraint_stats_list.Viol_total 845.958
_Distance_constraint_stats_list.Viol_max 0.498
_Distance_constraint_stats_list.Viol_rms 0.0302
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0401
_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 VAL 1.685 0.498 9 0 "[ . 1 . 2]"
1 2 SER 1.675 0.498 9 0 "[ . 1 . 2]"
1 3 CYS 0.856 0.134 20 0 "[ . 1 . 2]"
1 4 THR 0.868 0.134 20 0 "[ . 1 . 2]"
1 5 GLY 0.030 0.015 6 0 "[ . 1 . 2]"
1 6 SER 0.652 0.254 12 0 "[ . 1 . 2]"
1 7 LYS 0.811 0.254 12 0 "[ . 1 . 2]"
1 8 ASP 0.400 0.096 5 0 "[ . 1 . 2]"
1 9 CYS 2.586 0.096 5 0 "[ . 1 . 2]"
1 10 TYR 0.848 0.072 15 0 "[ . 1 . 2]"
1 11 ALA 1.979 0.078 12 0 "[ . 1 . 2]"
1 12 PRO 0.221 0.075 10 0 "[ . 1 . 2]"
1 13 CYS 2.231 0.087 15 0 "[ . 1 . 2]"
1 14 ARG 3.581 0.103 11 0 "[ . 1 . 2]"
1 15 LYS 0.523 0.052 4 0 "[ . 1 . 2]"
1 16 GLN 0.811 0.065 11 0 "[ . 1 . 2]"
1 17 THR 2.159 0.103 11 0 "[ . 1 . 2]"
1 18 GLY 3.816 0.138 13 0 "[ . 1 . 2]"
1 19 CYS 4.348 0.329 15 0 "[ . 1 . 2]"
1 20 PRO 0.015 0.013 15 0 "[ . 1 . 2]"
1 21 TYR 3.098 0.160 11 0 "[ . 1 . 2]"
1 22 GLY 1.184 0.060 4 0 "[ . 1 . 2]"
1 23 LYS 2.336 0.093 9 0 "[ . 1 . 2]"
1 24 CYS 0.539 0.044 20 0 "[ . 1 . 2]"
1 25 MET 0.878 0.059 17 0 "[ . 1 . 2]"
1 26 ASN 2.321 0.301 1 0 "[ . 1 . 2]"
1 27 ARG 4.137 0.301 1 0 "[ . 1 . 2]"
1 28 LYS 2.436 0.232 1 0 "[ . 1 . 2]"
1 29 CYS 3.409 0.337 10 0 "[ . 1 . 2]"
1 30 LYS 2.308 0.212 9 0 "[ . 1 . 2]"
1 31 CYS 4.742 0.182 9 0 "[ . 1 . 2]"
1 32 ASN 6.953 0.182 9 0 "[ . 1 . 2]"
1 33 ARG 2.388 0.232 15 0 "[ . 1 . 2]"
1 34 CYS 2.532 0.335 6 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 VAL HA 1 1 VAL HB 2.900 . 2.900 2.557 2.480 2.914 0.014 20 0 "[ . 1 . 2]" 1
2 1 1 VAL HA 1 2 SER H 2.200 . 2.200 2.247 2.193 2.698 0.498 9 0 "[ . 1 . 2]" 1
3 1 1 VAL HB 1 2 SER H 3.000 . 3.000 3.023 2.953 3.330 0.330 20 0 "[ . 1 . 2]" 1
4 1 1 VAL QG 1 2 SER H 6.200 . 6.200 3.405 3.375 3.443 . 0 0 "[ . 1 . 2]" 1
5 1 2 SER HA 1 3 CYS H 2.200 . 2.200 2.173 2.138 2.205 0.005 10 0 "[ . 1 . 2]" 1
6 1 2 SER QB 1 3 CYS H 3.700 . 3.700 3.133 2.931 3.298 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS CB 1 24 CYS SG 3.100 . 3.100 3.035 3.024 3.048 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS HA 1 4 THR H 2.500 . 2.500 2.512 2.428 2.622 0.122 20 0 "[ . 1 . 2]" 1
9 1 3 CYS QB 1 4 THR H 2.900 . 2.900 2.151 1.784 2.451 0.016 19 0 "[ . 1 . 2]" 1
10 1 3 CYS QB 1 5 GLY H 3.600 . 3.600 2.843 2.282 3.220 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HB2 1 4 THR H 3.200 . 3.200 3.048 1.984 3.334 0.134 20 0 "[ . 1 . 2]" 1
12 1 3 CYS HB3 1 4 THR H 3.200 . 3.200 2.357 1.792 3.214 0.014 16 0 "[ . 1 . 2]" 1
13 1 3 CYS SG 1 24 CYS CB 3.100 . 3.100 3.041 3.034 3.051 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS SG 1 24 CYS SG 2.100 . 2.100 2.030 2.029 2.031 . 0 0 "[ . 1 . 2]" 1
15 1 4 THR H 1 5 GLY H 4.000 . 4.000 2.473 1.983 3.395 . 0 0 "[ . 1 . 2]" 1
16 1 4 THR HA 1 5 GLY H 3.000 . 3.000 2.828 2.456 3.015 0.015 6 0 "[ . 1 . 2]" 1
17 1 4 THR HG1 1 5 GLY H 6.400 . 6.400 3.754 3.280 4.109 . 0 0 "[ . 1 . 2]" 1
18 1 4 THR HG1 1 10 TYR CG 7.800 . 7.800 5.960 4.058 6.205 . 0 0 "[ . 1 . 2]" 1
19 1 4 THR HG1 1 10 TYR CZ 8.000 . 8.000 5.830 4.084 6.358 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLY QA 1 6 SER H 3.200 . 3.200 2.415 2.104 2.831 . 0 0 "[ . 1 . 2]" 1
21 1 6 SER H 1 7 LYS H 5.600 . 5.600 4.359 2.011 4.659 . 0 0 "[ . 1 . 2]" 1
22 1 6 SER HA 1 7 LYS H 3.100 . 3.100 2.769 2.419 3.354 0.254 12 0 "[ . 1 . 2]" 1
23 1 6 SER HB2 1 7 LYS H 2.800 . 2.800 2.628 2.043 2.891 0.091 2 0 "[ . 1 . 2]" 1
24 1 6 SER HB3 1 7 LYS H 2.800 . 2.800 2.423 1.998 2.861 0.061 2 0 "[ . 1 . 2]" 1
25 1 7 LYS H 1 7 LYS QB 3.500 . 3.500 2.665 2.158 3.123 . 0 0 "[ . 1 . 2]" 1
26 1 7 LYS H 1 7 LYS QD 4.600 . 4.600 3.205 1.917 4.110 . 0 0 "[ . 1 . 2]" 1
27 1 7 LYS H 1 7 LYS QE 4.200 . 4.200 2.950 1.955 3.750 . 0 0 "[ . 1 . 2]" 1
28 1 7 LYS H 1 7 LYS QG 4.500 . 4.500 2.884 1.961 4.011 . 0 0 "[ . 1 . 2]" 1
29 1 7 LYS H 1 8 ASP H 2.800 . 2.800 2.594 1.887 2.838 0.038 7 0 "[ . 1 . 2]" 1
30 1 7 LYS QE 1 9 CYS H 6.300 . 6.300 5.107 3.553 5.616 . 0 0 "[ . 1 . 2]" 1
31 1 8 ASP H 1 9 CYS H 2.800 . 2.800 2.411 1.869 2.896 0.096 5 0 "[ . 1 . 2]" 1
32 1 8 ASP HA 1 9 CYS H 3.300 . 3.300 2.753 2.333 3.365 0.065 13 0 "[ . 1 . 2]" 1
33 1 8 ASP QB 1 9 CYS H 4.400 . 4.400 3.842 3.185 3.972 . 0 0 "[ . 1 . 2]" 1
34 1 9 CYS CB 1 29 CYS SG 3.100 . 3.100 3.041 3.034 3.058 . 0 0 "[ . 1 . 2]" 1
35 1 9 CYS H 1 9 CYS HB2 2.900 . 2.900 2.537 2.363 2.628 . 0 0 "[ . 1 . 2]" 1
36 1 9 CYS H 1 9 CYS QB 2.700 . 2.700 2.369 2.264 2.442 . 0 0 "[ . 1 . 2]" 1
37 1 9 CYS H 1 9 CYS HB3 2.900 . 2.900 2.849 2.609 2.911 0.011 19 0 "[ . 1 . 2]" 1
38 1 9 CYS H 1 10 TYR H 2.800 . 2.800 2.522 2.357 2.695 . 0 0 "[ . 1 . 2]" 1
39 1 9 CYS HA 1 9 CYS HB2 2.900 . 2.900 2.619 2.543 2.641 . 0 0 "[ . 1 . 2]" 1
40 1 9 CYS HA 1 9 CYS QB 2.700 . 2.700 2.451 2.409 2.462 . 0 0 "[ . 1 . 2]" 1
41 1 9 CYS HA 1 9 CYS HB3 2.900 . 2.900 2.950 2.939 2.983 0.083 15 0 "[ . 1 . 2]" 1
42 1 9 CYS HA 1 10 TYR H 3.600 . 3.600 3.526 3.475 3.542 . 0 0 "[ . 1 . 2]" 1
43 1 9 CYS HA 1 11 ALA H 3.900 . 3.900 3.940 3.921 3.956 0.056 6 0 "[ . 1 . 2]" 1
44 1 9 CYS HA 1 12 PRO QD 4.600 . 4.600 3.105 2.627 3.426 . 0 0 "[ . 1 . 2]" 1
45 1 9 CYS QB 1 10 TYR H 2.900 . 2.900 1.934 1.818 2.047 . 0 0 "[ . 1 . 2]" 1
46 1 9 CYS HB2 1 10 TYR H 3.200 . 3.200 3.226 3.201 3.272 0.072 15 0 "[ . 1 . 2]" 1
47 1 9 CYS HB3 1 10 TYR H 3.200 . 3.200 1.949 1.827 2.070 . 0 0 "[ . 1 . 2]" 1
48 1 9 CYS SG 1 29 CYS CB 3.100 . 3.100 3.032 3.016 3.046 . 0 0 "[ . 1 . 2]" 1
49 1 9 CYS SG 1 29 CYS SG 2.100 . 2.100 2.032 2.030 2.035 . 0 0 "[ . 1 . 2]" 1
50 1 10 TYR CG 1 11 ALA H 8.600 . 8.600 4.659 3.905 4.927 . 0 0 "[ . 1 . 2]" 1
51 1 10 TYR H 1 10 TYR HA 2.900 . 2.900 2.757 2.721 2.839 . 0 0 "[ . 1 . 2]" 1
52 1 10 TYR H 1 10 TYR QB 3.400 . 3.400 2.163 2.017 2.894 . 0 0 "[ . 1 . 2]" 1
53 1 10 TYR H 1 11 ALA H 2.800 . 2.800 2.772 2.578 2.831 0.031 18 0 "[ . 1 . 2]" 1
54 1 10 TYR H 1 12 PRO QD 5.200 . 5.200 4.019 3.837 4.298 . 0 0 "[ . 1 . 2]" 1
55 1 10 TYR QB 1 11 ALA H 3.600 . 3.600 3.024 2.894 3.222 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR O 1 14 ARG H 2.200 . 2.200 1.795 1.778 1.838 0.022 15 0 "[ . 1 . 2]" 1
57 1 10 TYR O 1 14 ARG N 3.200 . 3.200 2.669 2.643 2.709 . 0 0 "[ . 1 . 2]" 1
58 1 11 ALA H 1 12 PRO QD 3.600 . 3.600 2.093 1.968 2.327 . 0 0 "[ . 1 . 2]" 1
59 1 11 ALA HA 1 13 CYS H 4.400 . 4.400 4.033 3.956 4.361 . 0 0 "[ . 1 . 2]" 1
60 1 11 ALA HA 1 14 ARG H 3.500 . 3.500 3.539 3.508 3.578 0.078 12 0 "[ . 1 . 2]" 1
61 1 11 ALA HA 1 15 LYS H 4.200 . 4.200 4.127 3.533 4.229 0.029 15 0 "[ . 1 . 2]" 1
62 1 11 ALA MB 1 12 PRO QD 4.600 . 4.600 1.844 1.769 1.904 0.031 10 0 "[ . 1 . 2]" 1
63 1 11 ALA O 1 15 LYS H 2.200 . 2.200 2.140 1.797 2.217 0.017 4 0 "[ . 1 . 2]" 1
64 1 11 ALA O 1 15 LYS N 3.200 . 3.200 3.069 2.734 3.154 . 0 0 "[ . 1 . 2]" 1
65 1 12 PRO QB 1 13 CYS H 4.000 . 4.000 3.144 2.415 3.292 . 0 0 "[ . 1 . 2]" 1
66 1 12 PRO QD 1 13 CYS H 4.900 . 4.900 3.076 2.672 3.232 . 0 0 "[ . 1 . 2]" 1
67 1 12 PRO QG 1 13 CYS H 4.000 . 4.000 2.857 2.722 3.561 . 0 0 "[ . 1 . 2]" 1
68 1 12 PRO HG2 1 13 CYS H 4.300 . 4.300 2.905 2.758 3.771 . 0 0 "[ . 1 . 2]" 1
69 1 12 PRO HG3 1 13 CYS H 4.300 . 4.300 4.292 4.190 4.375 0.075 10 0 "[ . 1 . 2]" 1
70 1 13 CYS CB 1 31 CYS SG 3.100 . 3.100 3.037 3.012 3.064 . 0 0 "[ . 1 . 2]" 1
71 1 13 CYS H 1 14 ARG H 2.800 . 2.800 2.479 2.378 2.808 0.008 10 0 "[ . 1 . 2]" 1
72 1 13 CYS HA 1 13 CYS HB2 2.900 . 2.900 2.732 2.581 2.934 0.034 20 0 "[ . 1 . 2]" 1
73 1 13 CYS HA 1 13 CYS QB 2.700 . 2.700 2.485 2.431 2.509 . 0 0 "[ . 1 . 2]" 1
74 1 13 CYS HA 1 13 CYS HB3 2.900 . 2.900 2.877 2.666 2.970 0.070 15 0 "[ . 1 . 2]" 1
75 1 13 CYS HA 1 14 ARG H 3.600 . 3.600 3.554 3.521 3.572 . 0 0 "[ . 1 . 2]" 1
76 1 13 CYS HA 1 16 GLN H 3.200 . 3.200 3.238 3.214 3.265 0.065 11 0 "[ . 1 . 2]" 1
77 1 13 CYS HA 1 17 THR H 5.500 . 5.500 3.732 3.592 3.864 . 0 0 "[ . 1 . 2]" 1
78 1 13 CYS QB 1 14 ARG H 2.900 . 2.900 2.374 1.929 2.588 . 0 0 "[ . 1 . 2]" 1
79 1 13 CYS HB2 1 14 ARG H 3.200 . 3.200 3.179 2.754 3.287 0.087 15 0 "[ . 1 . 2]" 1
80 1 13 CYS HB3 1 14 ARG H 3.200 . 3.200 2.496 1.943 3.087 . 0 0 "[ . 1 . 2]" 1
81 1 13 CYS O 1 17 THR H 2.200 . 2.200 1.785 1.758 1.795 0.042 4 0 "[ . 1 . 2]" 1
82 1 13 CYS O 1 17 THR N 3.200 . 3.200 2.696 2.647 2.748 . 0 0 "[ . 1 . 2]" 1
83 1 13 CYS SG 1 31 CYS CB 3.100 . 3.100 3.047 3.034 3.069 . 0 0 "[ . 1 . 2]" 1
84 1 13 CYS SG 1 31 CYS SG 2.100 . 2.100 2.031 2.027 2.036 . 0 0 "[ . 1 . 2]" 1
85 1 14 ARG H 1 14 ARG HA 2.700 . 2.700 2.730 2.703 2.742 0.042 3 0 "[ . 1 . 2]" 1
86 1 14 ARG H 1 15 LYS H 2.800 . 2.800 2.802 2.761 2.852 0.052 4 0 "[ . 1 . 2]" 1
87 1 14 ARG HA 1 14 ARG QB 2.600 . 2.600 2.325 2.231 2.425 . 0 0 "[ . 1 . 2]" 1
88 1 14 ARG HA 1 14 ARG QG 3.300 . 3.300 2.535 2.280 2.789 . 0 0 "[ . 1 . 2]" 1
89 1 14 ARG HA 1 15 LYS H 3.600 . 3.600 3.485 3.461 3.512 . 0 0 "[ . 1 . 2]" 1
90 1 14 ARG HA 1 17 THR H 3.500 . 3.500 3.557 3.525 3.603 0.103 11 0 "[ . 1 . 2]" 1
91 1 14 ARG HA 1 18 GLY H 3.500 . 3.500 2.575 1.946 3.520 0.020 15 0 "[ . 1 . 2]" 1
92 1 14 ARG O 1 18 GLY H 2.200 . 2.200 2.043 1.799 2.208 0.008 7 0 "[ . 1 . 2]" 1
93 1 14 ARG O 1 18 GLY N 3.200 . 3.200 2.556 2.463 2.682 . 0 0 "[ . 1 . 2]" 1
94 1 15 LYS H 1 16 GLN H 2.800 . 2.800 2.675 2.576 2.819 0.019 4 0 "[ . 1 . 2]" 1
95 1 15 LYS HA 1 15 LYS HB2 2.900 . 2.900 2.866 2.776 2.904 0.004 17 0 "[ . 1 . 2]" 1
96 1 15 LYS HA 1 15 LYS HB3 2.900 . 2.900 2.839 2.797 2.913 0.013 10 0 "[ . 1 . 2]" 1
97 1 15 LYS HA 1 16 GLN H 3.600 . 3.600 3.548 3.536 3.572 . 0 0 "[ . 1 . 2]" 1
98 1 15 LYS QB 1 16 GLN H 2.900 . 2.900 2.543 2.371 2.594 . 0 0 "[ . 1 . 2]" 1
99 1 15 LYS HB2 1 16 GLN H 3.300 . 3.300 2.981 2.758 3.268 . 0 0 "[ . 1 . 2]" 1
100 1 15 LYS HB3 1 16 GLN H 3.300 . 3.300 2.780 2.462 2.917 . 0 0 "[ . 1 . 2]" 1
101 1 15 LYS QG 1 16 GLN H 7.300 . 7.300 4.356 4.151 4.476 . 0 0 "[ . 1 . 2]" 1
102 1 16 GLN H 1 17 THR H 2.800 . 2.800 2.748 2.620 2.814 0.014 9 0 "[ . 1 . 2]" 1
103 1 16 GLN HA 1 17 THR H 3.600 . 3.600 3.575 3.544 3.587 . 0 0 "[ . 1 . 2]" 1
104 1 16 GLN QB 1 17 THR H 3.700 . 3.700 2.344 1.995 3.248 . 0 0 "[ . 1 . 2]" 1
105 1 17 THR H 1 17 THR HB 3.200 . 3.200 2.673 2.354 3.237 0.037 20 0 "[ . 1 . 2]" 1
106 1 17 THR H 1 17 THR HG1 3.600 . 3.600 2.233 1.927 2.861 . 0 0 "[ . 1 . 2]" 1
107 1 17 THR H 1 18 GLY H 2.800 . 2.800 2.730 2.601 2.821 0.021 17 0 "[ . 1 . 2]" 1
108 1 17 THR HA 1 18 GLY H 3.500 . 3.500 3.498 3.353 3.542 0.042 1 0 "[ . 1 . 2]" 1
109 1 18 GLY H 1 18 GLY HA2 2.800 . 2.800 2.384 2.290 2.546 . 0 0 "[ . 1 . 2]" 1
110 1 18 GLY H 1 18 GLY QA 2.600 . 2.600 2.271 2.191 2.386 . 0 0 "[ . 1 . 2]" 1
111 1 18 GLY H 1 18 GLY HA3 2.800 . 2.800 2.865 2.786 2.908 0.108 3 0 "[ . 1 . 2]" 1
112 1 18 GLY QA 1 19 CYS H 2.900 . 2.900 2.081 2.060 2.279 . 0 0 "[ . 1 . 2]" 1
113 1 18 GLY HA2 1 19 CYS H 3.200 . 3.200 2.965 2.082 3.329 0.129 6 0 "[ . 1 . 2]" 1
114 1 18 GLY HA3 1 19 CYS H 3.200 . 3.200 2.416 2.083 3.338 0.138 13 0 "[ . 1 . 2]" 1
115 1 19 CYS CB 1 34 CYS SG 3.100 . 3.100 3.049 3.030 3.087 . 0 0 "[ . 1 . 2]" 1
116 1 19 CYS H 1 19 CYS HA 2.500 . 2.500 2.553 2.282 2.592 0.092 16 0 "[ . 1 . 2]" 1
117 1 19 CYS HA 1 19 CYS HB2 2.500 . 2.500 2.547 2.437 2.829 0.329 15 0 "[ . 1 . 2]" 1
118 1 19 CYS HA 1 19 CYS QB 2.200 . 2.200 2.116 2.068 2.341 0.141 9 0 "[ . 1 . 2]" 1
119 1 19 CYS HA 1 19 CYS HB3 2.500 . 2.500 2.264 2.171 2.550 0.050 9 0 "[ . 1 . 2]" 1
120 1 19 CYS HA 1 20 PRO QD 2.900 . 2.900 1.974 1.827 2.165 . 0 0 "[ . 1 . 2]" 1
121 1 19 CYS SG 1 34 CYS CB 3.100 . 3.100 3.036 3.025 3.069 . 0 0 "[ . 1 . 2]" 1
122 1 19 CYS SG 1 34 CYS SG 2.100 . 2.100 2.032 2.028 2.038 . 0 0 "[ . 1 . 2]" 1
123 1 20 PRO QD 1 21 TYR H 3.800 . 3.800 2.912 2.267 3.105 . 0 0 "[ . 1 . 2]" 1
124 1 20 PRO HD2 1 21 TYR H 4.200 . 4.200 2.987 2.293 3.196 . 0 0 "[ . 1 . 2]" 1
125 1 20 PRO HD3 1 21 TYR H 4.200 . 4.200 4.048 3.584 4.213 0.013 15 0 "[ . 1 . 2]" 1
126 1 21 TYR CZ 1 21 TYR HA 5.600 . 5.600 5.509 5.414 5.555 . 0 0 "[ . 1 . 2]" 1
127 1 21 TYR H 1 21 TYR HB2 3.300 . 3.300 2.922 2.852 2.955 . 0 0 "[ . 1 . 2]" 1
128 1 21 TYR H 1 21 TYR QB 3.100 . 3.100 2.770 2.724 2.789 . 0 0 "[ . 1 . 2]" 1
129 1 21 TYR H 1 21 TYR HB3 3.300 . 3.300 3.438 3.418 3.460 0.160 11 0 "[ . 1 . 2]" 1
130 1 21 TYR HA 1 22 GLY H 2.400 . 2.400 2.407 2.390 2.447 0.047 9 0 "[ . 1 . 2]" 1
131 1 21 TYR QB 1 32 ASN QD 5.000 . 5.000 2.802 1.919 3.705 . 0 0 "[ . 1 . 2]" 1
132 1 21 TYR HB2 1 22 GLY H 3.100 . 3.100 3.087 2.879 3.121 0.021 11 0 "[ . 1 . 2]" 1
133 1 21 TYR HB2 1 32 ASN HD21 5.700 . 5.700 3.237 1.954 4.598 . 0 0 "[ . 1 . 2]" 1
134 1 21 TYR HB2 1 32 ASN HD22 5.700 . 5.700 3.808 2.986 5.407 . 0 0 "[ . 1 . 2]" 1
135 1 21 TYR HB3 1 22 GLY H 3.100 . 3.100 2.663 2.551 2.749 . 0 0 "[ . 1 . 2]" 1
136 1 21 TYR HB3 1 32 ASN HD21 5.700 . 5.700 3.921 2.406 4.887 . 0 0 "[ . 1 . 2]" 1
137 1 21 TYR HB3 1 32 ASN HD22 5.700 . 5.700 4.048 3.246 4.980 . 0 0 "[ . 1 . 2]" 1
138 1 22 GLY QA 1 23 LYS H 3.000 . 3.000 2.239 2.206 2.303 . 0 0 "[ . 1 . 2]" 1
139 1 22 GLY QA 1 31 CYS HA 3.300 . 3.300 2.356 2.169 2.881 . 0 0 "[ . 1 . 2]" 1
140 1 22 GLY QA 1 32 ASN H 3.000 . 3.000 1.904 1.745 2.589 0.055 7 0 "[ . 1 . 2]" 1
141 1 22 GLY HA2 1 32 ASN H 3.300 . 3.300 1.927 1.751 2.703 0.049 7 0 "[ . 1 . 2]" 1
142 1 22 GLY HA3 1 32 ASN H 3.300 . 3.300 3.297 2.890 3.360 0.060 4 0 "[ . 1 . 2]" 1
143 1 23 LYS H 1 23 LYS HA 2.900 . 2.900 2.926 2.915 2.934 0.034 5 0 "[ . 1 . 2]" 1
144 1 23 LYS H 1 30 LYS H 4.400 . 4.400 4.443 4.416 4.493 0.093 9 0 "[ . 1 . 2]" 1
145 1 23 LYS H 1 31 CYS HA 3.800 . 3.800 2.592 2.322 3.425 . 0 0 "[ . 1 . 2]" 1
146 1 23 LYS H 1 31 CYS O 2.400 . 2.400 2.407 2.308 2.428 0.028 19 0 "[ . 1 . 2]" 1
147 1 23 LYS N 1 31 CYS O 3.200 . 3.200 3.234 3.221 3.258 0.058 4 0 "[ . 1 . 2]" 1
148 1 24 CYS HA 1 25 MET H 2.200 . 2.200 2.139 2.110 2.214 0.014 2 0 "[ . 1 . 2]" 1
149 1 24 CYS HA 1 29 CYS HA 2.500 . 2.500 2.338 2.131 2.519 0.019 15 0 "[ . 1 . 2]" 1
150 1 24 CYS HA 1 30 LYS H 5.100 . 5.100 2.186 1.955 2.578 . 0 0 "[ . 1 . 2]" 1
151 1 24 CYS QB 1 25 MET H 4.700 . 4.700 3.420 2.857 3.766 . 0 0 "[ . 1 . 2]" 1
152 1 24 CYS QB 1 31 CYS H 4.800 . 4.800 4.151 3.763 4.306 . 0 0 "[ . 1 . 2]" 1
153 1 24 CYS HB2 1 31 CYS H 5.300 . 5.300 5.050 4.518 5.344 0.044 20 0 "[ . 1 . 2]" 1
154 1 24 CYS HB3 1 31 CYS H 5.300 . 5.300 4.606 3.847 5.333 0.033 7 0 "[ . 1 . 2]" 1
155 1 25 MET H 1 28 LYS H 5.700 . 5.700 4.218 3.227 4.752 . 0 0 "[ . 1 . 2]" 1
156 1 25 MET H 1 28 LYS O 2.200 . 2.200 1.940 1.793 2.212 0.012 17 0 "[ . 1 . 2]" 1
157 1 25 MET HA 1 26 ASN H 2.200 . 2.200 2.231 2.215 2.259 0.059 17 0 "[ . 1 . 2]" 1
158 1 25 MET QB 1 26 ASN H 4.400 . 4.400 3.132 2.708 3.585 . 0 0 "[ . 1 . 2]" 1
159 1 25 MET N 1 28 LYS O 3.200 . 3.200 2.754 2.570 3.158 . 0 0 "[ . 1 . 2]" 1
160 1 25 MET O 1 28 LYS H 2.200 . 2.200 2.147 2.033 2.244 0.044 13 0 "[ . 1 . 2]" 1
161 1 25 MET O 1 28 LYS N 3.200 . 3.200 2.710 2.471 2.982 . 0 0 "[ . 1 . 2]" 1
162 1 26 ASN H 1 27 ARG H 5.200 . 5.200 4.472 4.285 4.524 . 0 0 "[ . 1 . 2]" 1
163 1 26 ASN HA 1 27 ARG H 2.200 . 2.200 2.188 2.086 2.501 0.301 1 0 "[ . 1 . 2]" 1
164 1 26 ASN QB 1 27 ARG H 3.700 . 3.700 2.989 1.900 3.350 . 0 0 "[ . 1 . 2]" 1
165 1 26 ASN HB2 1 27 ARG H 3.900 . 3.900 3.586 2.198 3.936 0.036 6 0 "[ . 1 . 2]" 1
166 1 26 ASN HB3 1 27 ARG H 3.900 . 3.900 3.303 1.945 3.932 0.032 18 0 "[ . 1 . 2]" 1
167 1 27 ARG H 1 28 LYS H 2.400 . 2.400 2.460 2.421 2.632 0.232 1 0 "[ . 1 . 2]" 1
168 1 27 ARG HA 1 27 ARG QD 3.900 . 3.900 3.407 1.999 3.516 . 0 0 "[ . 1 . 2]" 1
169 1 27 ARG HA 1 27 ARG HG2 3.200 . 3.200 2.525 1.947 3.412 0.212 18 0 "[ . 1 . 2]" 1
170 1 27 ARG HA 1 27 ARG QG 2.900 . 2.900 2.052 1.933 2.585 . 0 0 "[ . 1 . 2]" 1
171 1 27 ARG HA 1 27 ARG HG3 3.200 . 3.200 2.775 1.949 3.281 0.081 10 0 "[ . 1 . 2]" 1
172 1 27 ARG HA 1 28 LYS H 2.900 . 2.900 2.939 2.902 3.034 0.134 1 0 "[ . 1 . 2]" 1
173 1 28 LYS H 1 28 LYS QB 3.600 . 3.600 2.913 2.420 3.069 . 0 0 "[ . 1 . 2]" 1
174 1 28 LYS H 1 28 LYS QD 5.700 . 5.700 4.611 3.934 5.012 . 0 0 "[ . 1 . 2]" 1
175 1 28 LYS HA 1 28 LYS QD 4.000 . 4.000 2.534 1.955 3.170 . 0 0 "[ . 1 . 2]" 1
176 1 28 LYS HA 1 28 LYS QG 3.900 . 3.900 2.395 2.111 3.015 . 0 0 "[ . 1 . 2]" 1
177 1 28 LYS HA 1 29 CYS H 2.200 . 2.200 2.205 2.157 2.230 0.030 19 0 "[ . 1 . 2]" 1
178 1 28 LYS QD 1 29 CYS H 4.500 . 4.500 3.616 1.958 4.009 . 0 0 "[ . 1 . 2]" 1
179 1 29 CYS H 1 29 CYS HA 2.800 . 2.800 2.832 2.771 2.898 0.098 15 0 "[ . 1 . 2]" 1
180 1 29 CYS H 1 29 CYS HB2 3.000 . 3.000 2.632 1.982 3.337 0.337 10 0 "[ . 1 . 2]" 1
181 1 29 CYS H 1 29 CYS QB 2.700 . 2.700 2.164 1.960 2.460 . 0 0 "[ . 1 . 2]" 1
182 1 29 CYS H 1 29 CYS HB3 3.000 . 3.000 2.534 2.045 3.108 0.108 5 0 "[ . 1 . 2]" 1
183 1 29 CYS HA 1 29 CYS HB2 2.900 . 2.900 2.470 2.241 2.783 . 0 0 "[ . 1 . 2]" 1
184 1 29 CYS HA 1 29 CYS QB 2.700 . 2.700 2.330 2.159 2.498 . 0 0 "[ . 1 . 2]" 1
185 1 29 CYS HA 1 29 CYS HB3 2.900 . 2.900 2.906 2.383 2.968 0.068 7 0 "[ . 1 . 2]" 1
186 1 29 CYS HA 1 30 LYS H 2.400 . 2.400 2.400 2.326 2.612 0.212 9 0 "[ . 1 . 2]" 1
187 1 29 CYS QB 1 30 LYS H 3.500 . 3.500 3.114 2.706 3.426 . 0 0 "[ . 1 . 2]" 1
188 1 29 CYS HB2 1 30 LYS H 3.900 . 3.900 3.667 2.760 3.972 0.072 15 0 "[ . 1 . 2]" 1
189 1 29 CYS HB3 1 30 LYS H 3.900 . 3.900 3.542 2.762 3.940 0.040 6 0 "[ . 1 . 2]" 1
190 1 30 LYS HA 1 31 CYS H 2.200 . 2.200 2.221 2.173 2.259 0.059 9 0 "[ . 1 . 2]" 1
191 1 31 CYS HA 1 32 ASN H 2.200 . 2.200 2.343 2.309 2.382 0.182 9 0 "[ . 1 . 2]" 1
192 1 31 CYS QB 1 32 ASN H 3.600 . 3.600 2.235 2.030 2.434 . 0 0 "[ . 1 . 2]" 1
193 1 32 ASN H 1 32 ASN HB2 2.700 . 2.700 2.312 2.271 2.433 . 0 0 "[ . 1 . 2]" 1
194 1 32 ASN H 1 32 ASN QB 2.400 . 2.400 2.198 2.172 2.276 . 0 0 "[ . 1 . 2]" 1
195 1 32 ASN H 1 32 ASN HB3 2.700 . 2.700 2.751 2.738 2.778 0.078 15 0 "[ . 1 . 2]" 1
196 1 32 ASN HA 1 32 ASN HB2 2.900 . 2.900 2.622 2.605 2.664 . 0 0 "[ . 1 . 2]" 1
197 1 32 ASN HA 1 32 ASN HB3 2.900 . 2.900 2.951 2.936 2.958 0.058 19 0 "[ . 1 . 2]" 1
198 1 32 ASN HA 1 33 ARG H 2.500 . 2.500 2.534 2.510 2.626 0.126 15 0 "[ . 1 . 2]" 1
199 1 32 ASN QB 1 33 ARG H 3.300 . 3.300 2.727 2.400 2.810 . 0 0 "[ . 1 . 2]" 1
200 1 32 ASN HB2 1 33 ARG H 3.700 . 3.700 3.711 3.549 3.739 0.039 18 0 "[ . 1 . 2]" 1
201 1 32 ASN HB3 1 33 ARG H 3.700 . 3.700 2.807 2.441 2.905 . 0 0 "[ . 1 . 2]" 1
202 1 33 ARG HA 1 33 ARG QD 3.400 . 3.400 2.326 1.960 3.191 . 0 0 "[ . 1 . 2]" 1
203 1 33 ARG HA 1 33 ARG QG 3.800 . 3.800 2.757 2.253 3.474 . 0 0 "[ . 1 . 2]" 1
204 1 33 ARG HA 1 34 CYS H 2.200 . 2.200 2.260 2.215 2.432 0.232 15 0 "[ . 1 . 2]" 1
205 1 33 ARG QD 1 34 CYS H 4.600 . 4.600 3.764 3.110 4.098 . 0 0 "[ . 1 . 2]" 1
206 1 34 CYS H 1 34 CYS HB2 3.000 . 3.000 2.429 2.048 3.335 0.335 6 0 "[ . 1 . 2]" 1
207 1 34 CYS H 1 34 CYS QB 2.700 . 2.700 2.220 2.019 2.631 . 0 0 "[ . 1 . 2]" 1
208 1 34 CYS H 1 34 CYS HB3 3.000 . 3.000 2.904 2.307 3.061 0.061 2 0 "[ . 1 . 2]" 1
209 1 34 CYS HA 1 34 CYS HB2 2.900 . 2.900 2.618 2.180 2.756 . 0 0 "[ . 1 . 2]" 1
210 1 34 CYS HA 1 34 CYS QB 2.700 . 2.700 2.416 2.116 2.500 . 0 0 "[ . 1 . 2]" 1
211 1 34 CYS HA 1 34 CYS HB3 2.900 . 2.900 2.875 2.377 2.990 0.090 7 0 "[ . 1 . 2]" 1
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