NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396090 |
1s8k   |
6109 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1s8k
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 139
_Distance_constraint_stats_list.Viol_count 418
_Distance_constraint_stats_list.Viol_total 652.426
_Distance_constraint_stats_list.Viol_max 0.247
_Distance_constraint_stats_list.Viol_rms 0.0282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0624
_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 PCA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 2 THR 3.250 0.191 15 0 "[ . 1 . 2 .]"
1 3 GLN 3.103 0.191 15 0 "[ . 1 . 2 .]"
1 4 CYS 3.101 0.140 15 0 "[ . 1 . 2 .]"
1 5 GLN 0.337 0.075 21 0 "[ . 1 . 2 .]"
1 6 SER 4.037 0.204 23 0 "[ . 1 . 2 .]"
1 7 VAL 2.411 0.204 23 0 "[ . 1 . 2 .]"
1 8 ARG 0.109 0.068 7 0 "[ . 1 . 2 .]"
1 9 ASP 2.285 0.118 20 0 "[ . 1 . 2 .]"
1 10 CYS 0.715 0.064 3 0 "[ . 1 . 2 .]"
1 11 GLN 0.214 0.068 7 0 "[ . 1 . 2 .]"
1 12 GLN 0.620 0.102 2 0 "[ . 1 . 2 .]"
1 13 TYR 0.243 0.029 14 0 "[ . 1 . 2 .]"
1 14 CYS 2.284 0.069 4 0 "[ . 1 . 2 .]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 16 THR 0.240 0.038 22 0 "[ . 1 . 2 .]"
1 17 PRO 0.824 0.053 23 0 "[ . 1 . 2 .]"
1 18 ASP 0.065 0.035 13 0 "[ . 1 . 2 .]"
1 19 ARG 5.962 0.247 2 0 "[ . 1 . 2 .]"
1 20 CYS 0.352 0.052 3 0 "[ . 1 . 2 .]"
1 21 SER 1.525 0.070 16 0 "[ . 1 . 2 .]"
1 22 TYR 1.928 0.155 19 0 "[ . 1 . 2 .]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 24 THR 0.005 0.005 1 0 "[ . 1 . 2 .]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 26 TYR 1.406 0.099 19 0 "[ . 1 . 2 .]"
1 27 CYS 2.215 0.078 19 0 "[ . 1 . 2 .]"
1 28 LYS 0.497 0.052 23 0 "[ . 1 . 2 .]"
1 29 THR 1.293 0.178 23 0 "[ . 1 . 2 .]"
1 30 THR 1.110 0.178 23 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 PCA HA 1 2 THR H . . 3.300 2.540 2.197 3.125 . 0 0 "[ . 1 . 2 .]" 1
2 1 2 THR H 1 3 GLN H . . 3.900 3.726 3.481 4.091 0.191 15 0 "[ . 1 . 2 .]" 1
3 1 2 THR HA 1 2 THR MG . . 3.500 2.317 2.239 2.409 . 0 0 "[ . 1 . 2 .]" 1
4 1 2 THR HA 1 3 GLN H . . 3.200 3.001 2.196 3.367 0.167 14 0 "[ . 1 . 2 .]" 1
5 1 2 THR HA 1 4 CYS H . . 4.600 4.254 3.093 4.596 . 0 0 "[ . 1 . 2 .]" 1
6 1 2 THR HB 1 3 GLN H . . 4.300 2.447 1.993 3.988 . 0 0 "[ . 1 . 2 .]" 1
7 1 2 THR HB 1 4 CYS H . . 3.100 2.933 2.434 3.134 0.034 1 0 "[ . 1 . 2 .]" 1
8 1 2 THR MG 1 4 CYS H . . 5.100 3.960 2.181 4.254 . 0 0 "[ . 1 . 2 .]" 1
9 1 3 GLN H 1 3 GLN HB3 . . 3.800 3.636 3.589 3.667 . 0 0 "[ . 1 . 2 .]" 1
10 1 3 GLN H 1 3 GLN HG3 . . 2.800 2.456 2.241 2.664 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 GLN H 1 4 CYS H . . 2.800 2.510 2.343 2.789 . 0 0 "[ . 1 . 2 .]" 1
12 1 3 GLN HA 1 3 GLN HG3 . . 3.700 3.232 3.148 3.289 . 0 0 "[ . 1 . 2 .]" 1
13 1 3 GLN HA 1 4 CYS H . . 3.600 3.531 3.508 3.559 . 0 0 "[ . 1 . 2 .]" 1
14 1 3 GLN HB3 1 4 CYS H . . 4.800 3.728 3.576 3.927 . 0 0 "[ . 1 . 2 .]" 1
15 1 4 CYS H 1 4 CYS HB3 . . 3.800 3.369 3.260 3.474 . 0 0 "[ . 1 . 2 .]" 1
16 1 4 CYS HA 1 9 ASP HB3 . . 3.200 2.654 2.392 2.838 . 0 0 "[ . 1 . 2 .]" 1
17 1 4 CYS HB3 1 5 GLN H . . 3.800 3.696 3.572 3.875 0.075 21 0 "[ . 1 . 2 .]" 1
18 1 4 CYS HB3 1 6 SER H . . 4.100 4.208 4.130 4.240 0.140 15 0 "[ . 1 . 2 .]" 1
19 1 4 CYS HB3 1 9 ASP HB3 . . 2.800 2.473 2.337 2.708 . 0 0 "[ . 1 . 2 .]" 1
20 1 5 GLN H 1 5 GLN HB3 . . 3.800 3.089 2.508 3.803 0.003 11 0 "[ . 1 . 2 .]" 1
21 1 5 GLN H 1 6 SER H . . 2.500 2.058 1.927 2.449 . 0 0 "[ . 1 . 2 .]" 1
22 1 5 GLN HA 1 5 GLN HB3 . . 3.100 2.795 2.421 3.033 . 0 0 "[ . 1 . 2 .]" 1
23 1 5 GLN HA 1 5 GLN HG3 . . 3.300 2.772 2.332 3.374 0.074 24 0 "[ . 1 . 2 .]" 1
24 1 5 GLN HB3 1 6 SER H . . 4.400 3.239 2.586 4.357 . 0 0 "[ . 1 . 2 .]" 1
25 1 6 SER H 1 9 ASP H . . 3.700 3.189 2.979 3.373 . 0 0 "[ . 1 . 2 .]" 1
26 1 6 SER HB3 1 7 VAL H . . 3.000 2.782 2.383 3.204 0.204 23 0 "[ . 1 . 2 .]" 1
27 1 7 VAL H 1 7 VAL HB . . 2.700 2.203 2.162 2.275 . 0 0 "[ . 1 . 2 .]" 1
28 1 7 VAL H 1 7 VAL MG2 . . 4.200 3.605 3.584 3.635 . 0 0 "[ . 1 . 2 .]" 1
29 1 7 VAL H 1 8 ARG H . . 3.300 2.951 2.819 3.101 . 0 0 "[ . 1 . 2 .]" 1
30 1 7 VAL H 1 20 CYS HB3 . . 3.700 2.891 2.746 3.093 . 0 0 "[ . 1 . 2 .]" 1
31 1 7 VAL HA 1 7 VAL HB . . 2.800 2.500 2.468 2.527 . 0 0 "[ . 1 . 2 .]" 1
32 1 7 VAL HA 1 7 VAL MG2 . . 3.500 2.237 2.211 2.270 . 0 0 "[ . 1 . 2 .]" 1
33 1 7 VAL HA 1 9 ASP H . . 4.400 4.015 3.824 4.143 . 0 0 "[ . 1 . 2 .]" 1
34 1 7 VAL HA 1 10 CYS H . . 3.200 3.172 3.055 3.245 0.045 14 0 "[ . 1 . 2 .]" 1
35 1 7 VAL HA 1 10 CYS HB3 . . 3.900 3.919 3.842 3.964 0.064 3 0 "[ . 1 . 2 .]" 1
36 1 7 VAL HA 1 20 CYS H . . 3.800 3.110 2.809 3.406 . 0 0 "[ . 1 . 2 .]" 1
37 1 7 VAL HA 1 20 CYS HB3 . . 3.200 3.199 3.035 3.252 0.052 3 0 "[ . 1 . 2 .]" 1
38 1 7 VAL HB 1 8 ARG H . . 4.300 3.957 3.856 4.048 . 0 0 "[ . 1 . 2 .]" 1
39 1 7 VAL HB 1 19 ARG HA . . 4.400 3.679 3.114 4.124 . 0 0 "[ . 1 . 2 .]" 1
40 1 7 VAL HB 1 20 CYS H . . 3.300 3.029 2.525 3.307 0.007 23 0 "[ . 1 . 2 .]" 1
41 1 7 VAL HB 1 20 CYS HB3 . . 4.700 3.723 3.512 3.896 . 0 0 "[ . 1 . 2 .]" 1
42 1 7 VAL MG1 1 8 ARG H . . 3.900 2.280 2.185 2.386 . 0 0 "[ . 1 . 2 .]" 1
43 1 7 VAL MG2 1 8 ARG H . . 4.600 3.838 3.805 3.855 . 0 0 "[ . 1 . 2 .]" 1
44 1 7 VAL MG2 1 19 ARG HA . . 4.600 2.747 2.435 3.111 . 0 0 "[ . 1 . 2 .]" 1
45 1 8 ARG H 1 8 ARG HA . . 2.900 2.760 2.661 2.820 . 0 0 "[ . 1 . 2 .]" 1
46 1 8 ARG H 1 9 ASP H . . 3.100 2.995 2.859 3.114 0.014 1 0 "[ . 1 . 2 .]" 1
47 1 8 ARG HA 1 9 ASP H . . 3.700 3.617 3.561 3.641 . 0 0 "[ . 1 . 2 .]" 1
48 1 8 ARG HA 1 11 GLN H . . 3.600 3.229 2.910 3.668 0.068 7 0 "[ . 1 . 2 .]" 1
49 1 9 ASP H 1 9 ASP HB3 . . 3.300 3.381 3.087 3.418 0.118 20 0 "[ . 1 . 2 .]" 1
50 1 9 ASP H 1 10 CYS H . . 3.000 2.639 2.537 2.775 . 0 0 "[ . 1 . 2 .]" 1
51 1 10 CYS H 1 10 CYS HB3 . . 3.400 3.168 3.098 3.215 . 0 0 "[ . 1 . 2 .]" 1
52 1 10 CYS HA 1 10 CYS HB3 . . 3.000 2.827 2.796 2.852 . 0 0 "[ . 1 . 2 .]" 1
53 1 10 CYS HA 1 12 GLN H . . 4.700 3.944 3.596 4.327 . 0 0 "[ . 1 . 2 .]" 1
54 1 10 CYS HA 1 13 TYR QD . . 5.100 3.229 2.042 4.270 . 0 0 "[ . 1 . 2 .]" 1
55 1 10 CYS HB3 1 17 PRO HB3 . . 3.000 2.016 1.994 2.055 . 0 0 "[ . 1 . 2 .]" 1
56 1 11 GLN H 1 11 GLN HA . . 2.900 2.841 2.816 2.859 . 0 0 "[ . 1 . 2 .]" 1
57 1 11 GLN H 1 11 GLN HG3 . . 2.800 2.363 2.278 2.526 . 0 0 "[ . 1 . 2 .]" 1
58 1 11 GLN H 1 12 GLN H . . 3.000 2.816 2.709 3.009 0.009 9 0 "[ . 1 . 2 .]" 1
59 1 11 GLN HA 1 11 GLN HG3 . . 3.500 2.913 2.700 3.132 . 0 0 "[ . 1 . 2 .]" 1
60 1 11 GLN HA 1 12 GLN H . . 3.700 3.568 3.488 3.686 . 0 0 "[ . 1 . 2 .]" 1
61 1 11 GLN HA 1 13 TYR H . . 5.000 4.372 4.101 4.636 . 0 0 "[ . 1 . 2 .]" 1
62 1 11 GLN HA 1 14 CYS H . . 3.600 3.473 3.168 3.651 0.051 16 0 "[ . 1 . 2 .]" 1
63 1 11 GLN HA 1 17 PRO HG3 . . 3.900 2.262 2.205 2.332 . 0 0 "[ . 1 . 2 .]" 1
64 1 12 GLN H 1 12 GLN HA . . 3.100 2.912 2.855 2.973 . 0 0 "[ . 1 . 2 .]" 1
65 1 12 GLN H 1 12 GLN HG3 . . 2.900 2.548 2.173 2.958 0.058 3 0 "[ . 1 . 2 .]" 1
66 1 12 GLN H 1 13 TYR H . . 2.900 2.491 2.261 2.741 . 0 0 "[ . 1 . 2 .]" 1
67 1 12 GLN HA 1 12 GLN HG3 . . 3.600 3.150 2.555 3.702 0.102 2 0 "[ . 1 . 2 .]" 1
68 1 12 GLN HA 1 13 TYR H . . 4.100 3.575 3.514 3.606 . 0 0 "[ . 1 . 2 .]" 1
69 1 13 TYR H 1 14 CYS H . . 2.700 2.690 2.568 2.729 0.029 14 0 "[ . 1 . 2 .]" 1
70 1 13 TYR HA 1 13 TYR QD . . 3.800 2.615 2.252 3.109 . 0 0 "[ . 1 . 2 .]" 1
71 1 13 TYR HA 1 14 CYS H . . 5.000 3.501 3.467 3.556 . 0 0 "[ . 1 . 2 .]" 1
72 1 13 TYR HB3 1 14 CYS H . . 4.100 3.241 2.610 4.117 0.017 24 0 "[ . 1 . 2 .]" 1
73 1 14 CYS H 1 14 CYS HB3 . . 3.800 3.701 3.508 3.765 . 0 0 "[ . 1 . 2 .]" 1
74 1 14 CYS HA 1 15 LEU H . . 2.700 2.225 2.182 2.354 . 0 0 "[ . 1 . 2 .]" 1
75 1 14 CYS HB3 1 15 LEU H . . 3.700 3.175 2.783 3.290 . 0 0 "[ . 1 . 2 .]" 1
76 1 14 CYS HB3 1 16 THR H . . 3.200 2.826 2.295 3.059 . 0 0 "[ . 1 . 2 .]" 1
77 1 14 CYS HB3 1 17 PRO HA . . 3.200 3.233 3.212 3.253 0.053 23 0 "[ . 1 . 2 .]" 1
78 1 14 CYS HB3 1 27 CYS HB3 . . 2.700 2.744 2.720 2.769 0.069 4 0 "[ . 1 . 2 .]" 1
79 1 15 LEU H 1 15 LEU HA . . 3.000 2.849 2.817 2.950 . 0 0 "[ . 1 . 2 .]" 1
80 1 15 LEU HA 1 15 LEU MD1 . . 3.700 2.442 2.160 3.107 . 0 0 "[ . 1 . 2 .]" 1
81 1 15 LEU HA 1 15 LEU MD2 . . 4.000 2.404 2.164 3.403 . 0 0 "[ . 1 . 2 .]" 1
82 1 16 THR H 1 16 THR HB . . 3.200 2.835 2.739 3.083 . 0 0 "[ . 1 . 2 .]" 1
83 1 16 THR HB 1 28 LYS H . . 4.100 4.084 3.946 4.138 0.038 22 0 "[ . 1 . 2 .]" 1
84 1 16 THR MG 1 17 PRO HD3 . . 5.800 4.863 4.852 4.878 . 0 0 "[ . 1 . 2 .]" 1
85 1 17 PRO HA 1 17 PRO HB3 . . 3.100 2.154 2.124 2.198 . 0 0 "[ . 1 . 2 .]" 1
86 1 17 PRO HA 1 18 ASP H . . 2.800 2.400 2.313 2.558 . 0 0 "[ . 1 . 2 .]" 1
87 1 17 PRO HA 1 28 LYS H . . 3.200 2.754 2.291 3.181 . 0 0 "[ . 1 . 2 .]" 1
88 1 17 PRO HD3 1 17 PRO HG3 . . 2.500 2.143 2.120 2.171 . 0 0 "[ . 1 . 2 .]" 1
89 1 18 ASP H 1 18 ASP HB3 . . 3.100 2.609 2.415 2.905 . 0 0 "[ . 1 . 2 .]" 1
90 1 18 ASP H 1 19 ARG H . . 2.800 2.405 2.320 2.471 . 0 0 "[ . 1 . 2 .]" 1
91 1 18 ASP H 1 28 LYS H . . 3.600 3.285 2.753 3.635 0.035 13 0 "[ . 1 . 2 .]" 1
92 1 18 ASP HB3 1 19 ARG H . . 2.800 2.095 2.015 2.271 . 0 0 "[ . 1 . 2 .]" 1
93 1 18 ASP HB3 1 19 ARG HG3 . . 3.700 3.166 2.949 3.439 . 0 0 "[ . 1 . 2 .]" 1
94 1 18 ASP HB3 1 26 TYR HB3 . . 3.200 2.172 2.068 2.277 . 0 0 "[ . 1 . 2 .]" 1
95 1 19 ARG H 1 19 ARG HG3 . . 2.500 2.682 2.634 2.747 0.247 2 0 "[ . 1 . 2 .]" 1
96 1 19 ARG H 1 26 TYR H . . 3.200 3.164 2.928 3.217 0.017 14 0 "[ . 1 . 2 .]" 1
97 1 19 ARG H 1 26 TYR HB3 . . 3.500 3.218 3.050 3.399 . 0 0 "[ . 1 . 2 .]" 1
98 1 19 ARG HA 1 20 CYS H . . 3.000 2.243 2.119 2.327 . 0 0 "[ . 1 . 2 .]" 1
99 1 19 ARG HB3 1 20 CYS H . . 4.100 3.486 3.334 3.704 . 0 0 "[ . 1 . 2 .]" 1
100 1 19 ARG HE 1 19 ARG HG3 . . 3.300 2.637 2.283 3.119 . 0 0 "[ . 1 . 2 .]" 1
101 1 19 ARG HG3 1 26 TYR HB3 . . 3.200 3.252 3.228 3.299 0.099 19 0 "[ . 1 . 2 .]" 1
102 1 19 ARG HG3 1 26 TYR QD . . 6.000 2.627 2.391 3.350 . 0 0 "[ . 1 . 2 .]" 1
103 1 20 CYS H 1 20 CYS HB3 . . 2.900 2.536 2.485 2.597 . 0 0 "[ . 1 . 2 .]" 1
104 1 20 CYS HA 1 21 SER H . . 2.600 2.265 2.250 2.283 . 0 0 "[ . 1 . 2 .]" 1
105 1 20 CYS HA 1 26 TYR H . . 4.200 3.212 3.083 3.307 . 0 0 "[ . 1 . 2 .]" 1
106 1 21 SER H 1 21 SER HB3 . . 3.700 3.761 3.748 3.770 0.070 16 0 "[ . 1 . 2 .]" 1
107 1 21 SER H 1 24 THR H . . 3.300 2.811 2.641 3.052 . 0 0 "[ . 1 . 2 .]" 1
108 1 21 SER H 1 24 THR HB . . 5.000 3.877 3.646 5.005 0.005 1 0 "[ . 1 . 2 .]" 1
109 1 21 SER H 1 26 TYR QD . . 5.600 2.753 2.551 3.164 . 0 0 "[ . 1 . 2 .]" 1
110 1 21 SER H 1 26 TYR QE . . 5.700 3.877 3.648 4.113 . 0 0 "[ . 1 . 2 .]" 1
111 1 21 SER HB3 1 26 TYR QD . . 6.100 3.740 3.395 4.595 . 0 0 "[ . 1 . 2 .]" 1
112 1 21 SER HB3 1 26 TYR QE . . 5.200 3.026 2.548 3.962 . 0 0 "[ . 1 . 2 .]" 1
113 1 22 TYR H 1 22 TYR HA . . 2.700 2.279 2.262 2.290 . 0 0 "[ . 1 . 2 .]" 1
114 1 22 TYR H 1 23 GLY H . . 3.400 2.814 2.756 2.922 . 0 0 "[ . 1 . 2 .]" 1
115 1 22 TYR HA 1 22 TYR HB3 . . 2.800 2.718 2.434 2.955 0.155 19 0 "[ . 1 . 2 .]" 1
116 1 22 TYR HA 1 22 TYR QD . . 4.100 2.794 2.573 3.176 . 0 0 "[ . 1 . 2 .]" 1
117 1 22 TYR HA 1 23 GLY H . . 3.000 2.791 2.681 2.943 . 0 0 "[ . 1 . 2 .]" 1
118 1 23 GLY H 1 24 THR H . . 3.200 2.845 2.723 2.914 . 0 0 "[ . 1 . 2 .]" 1
119 1 24 THR H 1 24 THR HB . . 2.900 2.554 2.402 2.732 . 0 0 "[ . 1 . 2 .]" 1
120 1 24 THR HA 1 24 THR MG . . 3.500 2.467 2.400 2.634 . 0 0 "[ . 1 . 2 .]" 1
121 1 24 THR HA 1 25 CYS H . . 2.600 2.268 2.194 2.321 . 0 0 "[ . 1 . 2 .]" 1
122 1 24 THR HB 1 26 TYR QE . . 5.100 3.052 2.435 4.415 . 0 0 "[ . 1 . 2 .]" 1
123 1 24 THR MG 1 25 CYS H . . 3.700 2.670 2.411 3.090 . 0 0 "[ . 1 . 2 .]" 1
124 1 24 THR MG 1 26 TYR QD . . 8.000 3.356 2.515 4.128 . 0 0 "[ . 1 . 2 .]" 1
125 1 24 THR MG 1 26 TYR QE . . 6.700 3.672 3.094 4.554 . 0 0 "[ . 1 . 2 .]" 1
126 1 25 CYS HA 1 26 TYR H . . 3.200 2.101 2.057 2.125 . 0 0 "[ . 1 . 2 .]" 1
127 1 26 TYR H 1 26 TYR HB3 . . 3.900 3.503 3.478 3.557 . 0 0 "[ . 1 . 2 .]" 1
128 1 26 TYR H 1 26 TYR QD . . 5.100 2.570 2.274 3.188 . 0 0 "[ . 1 . 2 .]" 1
129 1 26 TYR HB3 1 27 CYS H . . 3.800 3.269 3.133 3.514 . 0 0 "[ . 1 . 2 .]" 1
130 1 27 CYS H 1 27 CYS HB3 . . 3.800 3.844 3.804 3.878 0.078 19 0 "[ . 1 . 2 .]" 1
131 1 27 CYS HA 1 27 CYS HB3 . . 3.100 2.353 2.321 2.390 . 0 0 "[ . 1 . 2 .]" 1
132 1 27 CYS HA 1 28 LYS H . . 3.300 2.258 2.096 2.438 . 0 0 "[ . 1 . 2 .]" 1
133 1 27 CYS HB3 1 28 LYS H . . 3.100 2.824 2.614 3.108 0.008 10 0 "[ . 1 . 2 .]" 1
134 1 28 LYS H 1 29 THR H . . 3.600 2.995 2.374 3.652 0.052 23 0 "[ . 1 . 2 .]" 1
135 1 28 LYS HA 1 29 THR H . . 4.500 3.058 2.394 3.633 . 0 0 "[ . 1 . 2 .]" 1
136 1 29 THR H 1 29 THR HB . . 3.900 3.221 2.598 3.842 . 0 0 "[ . 1 . 2 .]" 1
137 1 29 THR H 1 30 THR H . . 3.900 3.411 2.128 4.038 0.138 12 0 "[ . 1 . 2 .]" 1
138 1 29 THR HA 1 30 THR H . . 3.200 2.691 2.176 3.378 0.178 23 0 "[ . 1 . 2 .]" 1
139 1 30 THR H 1 30 THR HB . . 3.800 3.095 2.501 3.613 . 0 0 "[ . 1 . 2 .]" 1
stop_
save_
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