NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
370140 |
1bmr   |
4853 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bmr
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 187
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 353.204
_Distance_constraint_stats_list.Viol_max 0.208
_Distance_constraint_stats_list.Viol_rms 0.0160
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0596
_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 1.463 0.116 1 0 "[ . 1 . 2 .]"
1 2 ARG 1.432 0.119 17 0 "[ . 1 . 2 .]"
1 3 ASP 0.708 0.056 5 0 "[ . 1 . 2 .]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 5 TYR 1.032 0.104 4 0 "[ . 1 . 2 .]"
1 6 ILE 1.111 0.183 11 0 "[ . 1 . 2 .]"
1 7 ALA 1.528 0.169 3 0 "[ . 1 . 2 .]"
1 8 GLN 2.536 0.169 3 0 "[ . 1 . 2 .]"
1 9 PRO 0.362 0.076 5 0 "[ . 1 . 2 .]"
1 10 GLU 3.027 0.166 23 0 "[ . 1 . 2 .]"
1 11 ASN 2.474 0.208 24 0 "[ . 1 . 2 .]"
1 12 CYS 2.703 0.208 24 0 "[ . 1 . 2 .]"
1 13 VAL 0.653 0.132 7 0 "[ . 1 . 2 .]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 15 HIS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 43 HIS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 47 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 48 TRP 0.626 0.056 5 0 "[ . 1 . 2 .]"
1 49 CYS 0.006 0.006 7 0 "[ . 1 . 2 .]"
1 50 ASN 0.082 0.028 13 0 "[ . 1 . 2 .]"
1 51 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 52 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 53 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 54 ASP 1.463 0.116 1 0 "[ . 1 . 2 .]"
1 56 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 57 GLY 1.432 0.119 17 0 "[ . 1 . 2 .]"
1 58 ILE 1.111 0.183 11 0 "[ . 1 . 2 .]"
1 59 ILE 1.036 0.104 4 0 "[ . 1 . 2 .]"
1 60 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 63 GLU 0.761 0.099 20 0 "[ . 1 . 2 .]"
1 66 HIS 2.561 0.166 23 0 "[ . 1 . 2 .]"
1 67 SER 0.148 0.072 2 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 2.400 . 3.300 2.521 2.476 2.577 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 VAL HA 1 1 VAL MG1 2.400 . 4.300 2.315 2.157 2.374 . 0 0 "[ . 1 . 2 .]" 1
3 1 1 VAL HA 1 1 VAL MG2 2.900 . 6.000 3.287 3.268 3.302 . 0 0 "[ . 1 . 2 .]" 1
4 1 1 VAL HA 1 2 ARG H 2.100 . 3.000 2.525 2.385 2.928 . 0 0 "[ . 1 . 2 .]" 1
5 1 1 VAL HA 1 54 ASP H 2.400 . 3.600 3.659 3.626 3.716 0.116 1 0 "[ . 1 . 2 .]" 1
6 1 1 VAL HB 1 2 ARG H 2.400 . 3.600 2.301 1.985 2.634 . 0 0 "[ . 1 . 2 .]" 1
7 1 1 VAL HB 1 51 ALA HA 2.400 . 3.300 2.387 2.155 2.741 . 0 0 "[ . 1 . 2 .]" 1
8 1 1 VAL MG1 1 2 ARG H 2.400 . 4.600 3.610 3.289 3.796 . 0 0 "[ . 1 . 2 .]" 1
9 1 1 VAL MG1 1 2 ARG HD2 3.500 . 7.000 5.299 4.923 5.811 . 0 0 "[ . 1 . 2 .]" 1
10 1 1 VAL MG1 1 2 ARG HD3 3.500 . 7.000 5.677 5.454 5.789 . 0 0 "[ . 1 . 2 .]" 1
11 1 1 VAL MG1 1 51 ALA HA 2.400 . 4.300 3.371 3.036 3.508 . 0 0 "[ . 1 . 2 .]" 1
12 1 1 VAL MG1 1 51 ALA MB 2.400 . 5.300 2.757 2.124 3.161 . 0 0 "[ . 1 . 2 .]" 1
13 1 1 VAL MG1 1 52 LEU H 3.500 . 7.300 4.031 2.973 4.573 . 0 0 "[ . 1 . 2 .]" 1
14 1 1 VAL MG1 1 53 PRO HA 3.500 . 7.300 2.212 1.960 2.737 . 0 0 "[ . 1 . 2 .]" 1
15 1 1 VAL MG1 1 54 ASP H 2.900 . 6.300 4.038 3.505 4.594 . 0 0 "[ . 1 . 2 .]" 1
16 1 1 VAL MG2 1 2 ARG H 2.900 . 6.000 3.410 2.736 3.661 . 0 0 "[ . 1 . 2 .]" 1
17 1 1 VAL MG2 1 51 ALA HA 2.400 . 4.300 2.544 2.261 2.991 . 0 0 "[ . 1 . 2 .]" 1
18 1 1 VAL MG2 1 51 ALA MB 2.100 . 4.700 2.741 2.347 2.906 . 0 0 "[ . 1 . 2 .]" 1
19 1 1 VAL MG2 1 52 LEU H 3.500 . 7.300 3.982 3.594 4.286 . 0 0 "[ . 1 . 2 .]" 1
20 1 1 VAL MG2 1 53 PRO HA 3.500 . 7.300 4.797 4.612 5.164 . 0 0 "[ . 1 . 2 .]" 1
21 1 2 ARG H 1 2 ARG QB 2.400 . 4.600 2.768 2.477 3.309 . 0 0 "[ . 1 . 2 .]" 1
22 1 2 ARG H 1 2 ARG QG 2.400 . 4.600 2.947 2.212 3.576 . 0 0 "[ . 1 . 2 .]" 1
23 1 2 ARG H 1 51 ALA HA 2.900 . 5.300 3.745 3.111 4.155 . 0 0 "[ . 1 . 2 .]" 1
24 1 2 ARG H 1 51 ALA MB 3.500 . 7.300 4.973 4.273 5.232 . 0 0 "[ . 1 . 2 .]" 1
25 1 2 ARG H 1 52 LEU H 2.400 . 3.600 2.680 2.312 2.955 . 0 0 "[ . 1 . 2 .]" 1
26 1 2 ARG HA 1 2 ARG QB 2.400 . 4.300 2.325 2.203 2.400 . 0 0 "[ . 1 . 2 .]" 1
27 1 2 ARG HA 1 2 ARG QG 2.400 . 4.300 2.917 2.535 3.543 . 0 0 "[ . 1 . 2 .]" 1
28 1 2 ARG HA 1 3 ASP H 2.100 . 3.000 2.509 2.353 2.696 . 0 0 "[ . 1 . 2 .]" 1
29 1 2 ARG HA 1 51 ALA HA 3.500 . 6.000 5.354 5.130 5.553 . 0 0 "[ . 1 . 2 .]" 1
30 1 2 ARG QB 1 3 ASP H 2.400 . 4.600 2.504 2.146 3.045 . 0 0 "[ . 1 . 2 .]" 1
31 1 2 ARG QD 1 58 ILE MG 3.500 . 8.000 3.560 3.079 4.720 . 0 0 "[ . 1 . 2 .]" 1
32 1 2 ARG HD2 1 54 ASP HA 3.500 . 6.000 2.401 2.084 3.431 . 0 0 "[ . 1 . 2 .]" 1
33 1 2 ARG HD3 1 54 ASP HA 3.500 . 6.000 3.464 2.007 3.849 . 0 0 "[ . 1 . 2 .]" 1
34 1 2 ARG HE 1 57 GLY HA2 2.400 . 3.300 3.357 3.300 3.419 0.119 17 0 "[ . 1 . 2 .]" 1
35 1 2 ARG HE 1 57 GLY HA3 2.900 . 5.300 5.112 4.990 5.178 . 0 0 "[ . 1 . 2 .]" 1
36 1 2 ARG HE 1 58 ILE MD 2.400 . 4.300 3.229 2.181 3.499 . 0 0 "[ . 1 . 2 .]" 1
37 1 2 ARG QG 1 3 ASP H 2.900 . 6.300 3.982 3.239 4.864 . 0 0 "[ . 1 . 2 .]" 1
38 1 2 ARG QG 1 54 ASP HA 3.500 . 7.000 3.986 2.485 4.884 . 0 0 "[ . 1 . 2 .]" 1
39 1 2 ARG QH1 1 58 ILE MD 3.500 . 8.000 4.591 3.177 5.006 . 0 0 "[ . 1 . 2 .]" 1
40 1 3 ASP H 1 3 ASP HB2 2.400 . 3.600 2.846 2.713 3.003 . 0 0 "[ . 1 . 2 .]" 1
41 1 3 ASP H 1 3 ASP HB3 2.900 . 5.300 3.848 3.794 3.920 . 0 0 "[ . 1 . 2 .]" 1
42 1 3 ASP H 1 4 GLY H 3.500 . 6.300 4.037 3.922 4.151 . 0 0 "[ . 1 . 2 .]" 1
43 1 3 ASP HA 1 3 ASP HB2 2.900 . 5.000 3.114 3.098 3.127 . 0 0 "[ . 1 . 2 .]" 1
44 1 3 ASP HA 1 3 ASP HB3 2.400 . 3.300 2.477 2.418 2.539 . 0 0 "[ . 1 . 2 .]" 1
45 1 3 ASP HA 1 4 GLY H 2.100 . 3.000 2.434 2.323 2.563 . 0 0 "[ . 1 . 2 .]" 1
46 1 3 ASP HA 1 50 ASN HA 2.400 . 3.300 2.636 2.228 3.328 0.028 13 0 "[ . 1 . 2 .]" 1
47 1 3 ASP HA 1 51 ALA H 2.900 . 5.300 2.841 2.059 3.497 . 0 0 "[ . 1 . 2 .]" 1
48 1 3 ASP HA 1 51 ALA HA 3.500 . 6.000 4.283 3.105 4.749 . 0 0 "[ . 1 . 2 .]" 1
49 1 3 ASP HA 1 52 LEU H 3.500 . 6.300 3.793 3.372 4.443 . 0 0 "[ . 1 . 2 .]" 1
50 1 3 ASP HB2 1 4 GLY H 2.900 . 5.300 4.132 3.851 4.374 . 0 0 "[ . 1 . 2 .]" 1
51 1 3 ASP HB2 1 48 TRP HZ2 2.400 . 3.300 3.316 3.135 3.356 0.056 5 0 "[ . 1 . 2 .]" 1
52 1 3 ASP HB2 1 50 ASN HA 2.900 . 5.000 4.455 4.205 4.908 . 0 0 "[ . 1 . 2 .]" 1
53 1 3 ASP HB2 1 50 ASN HD22 2.900 . 5.300 4.772 3.930 5.321 0.021 25 0 "[ . 1 . 2 .]" 1
54 1 3 ASP HB3 1 4 GLY H 3.500 . 6.300 3.407 2.880 3.678 . 0 0 "[ . 1 . 2 .]" 1
55 1 3 ASP HB3 1 48 TRP HZ2 2.400 . 3.300 2.449 2.185 2.769 . 0 0 "[ . 1 . 2 .]" 1
56 1 3 ASP HB3 1 50 ASN HA 2.900 . 5.000 2.907 2.507 3.352 . 0 0 "[ . 1 . 2 .]" 1
57 1 3 ASP HB3 1 50 ASN HD22 2.900 . 5.300 3.634 2.931 4.432 . 0 0 "[ . 1 . 2 .]" 1
58 1 4 GLY H 1 49 CYS H 2.400 . 3.600 3.056 2.679 3.287 . 0 0 "[ . 1 . 2 .]" 1
59 1 4 GLY H 1 50 ASN HA 2.900 . 5.300 3.813 3.514 4.082 . 0 0 "[ . 1 . 2 .]" 1
60 1 4 GLY QA 1 5 TYR H 2.100 . 4.000 2.346 2.256 2.405 . 0 0 "[ . 1 . 2 .]" 1
61 1 4 GLY QA 1 48 TRP HZ3 2.900 . 6.000 3.392 3.028 3.701 . 0 0 "[ . 1 . 2 .]" 1
62 1 4 GLY QA 1 58 ILE MD 2.900 . 7.000 2.165 2.010 2.563 . 0 0 "[ . 1 . 2 .]" 1
63 1 4 GLY QA 1 58 ILE MG 2.900 . 7.000 3.694 2.453 4.337 . 0 0 "[ . 1 . 2 .]" 1
64 1 5 TYR H 1 5 TYR HB2 2.400 . 3.600 2.313 2.187 2.418 . 0 0 "[ . 1 . 2 .]" 1
65 1 5 TYR H 1 5 TYR HB3 2.900 . 5.300 3.569 3.465 3.631 . 0 0 "[ . 1 . 2 .]" 1
66 1 5 TYR H 1 48 TRP HE3 3.500 . 6.300 4.141 3.779 4.465 . 0 0 "[ . 1 . 2 .]" 1
67 1 5 TYR H 1 48 TRP HZ3 3.500 . 6.300 3.893 3.603 4.494 . 0 0 "[ . 1 . 2 .]" 1
68 1 5 TYR H 1 58 ILE HB 3.500 . 6.300 4.171 3.314 4.625 . 0 0 "[ . 1 . 2 .]" 1
69 1 5 TYR H 1 58 ILE MD 2.400 . 4.600 3.243 2.773 3.547 . 0 0 "[ . 1 . 2 .]" 1
70 1 5 TYR H 1 58 ILE MG 3.500 . 7.300 4.803 3.910 5.243 . 0 0 "[ . 1 . 2 .]" 1
71 1 5 TYR HA 1 5 TYR HB2 2.900 . 5.000 3.077 3.047 3.098 . 0 0 "[ . 1 . 2 .]" 1
72 1 5 TYR HA 1 5 TYR HB3 2.400 . 3.300 2.638 2.534 2.759 . 0 0 "[ . 1 . 2 .]" 1
73 1 5 TYR HA 1 5 TYR QD 2.100 . 5.000 2.830 2.578 3.110 . 0 0 "[ . 1 . 2 .]" 1
74 1 5 TYR HA 1 6 ILE H 2.100 . 3.000 2.338 2.214 2.420 . 0 0 "[ . 1 . 2 .]" 1
75 1 5 TYR HA 1 48 TRP HA 2.400 . 3.300 1.990 1.910 2.195 . 0 0 "[ . 1 . 2 .]" 1
76 1 5 TYR HA 1 48 TRP HE3 3.500 . 6.000 2.922 2.683 3.276 . 0 0 "[ . 1 . 2 .]" 1
77 1 5 TYR HA 1 49 CYS H 2.400 . 3.600 3.441 3.081 3.606 0.006 7 0 "[ . 1 . 2 .]" 1
78 1 5 TYR HB2 1 59 ILE H 2.900 . 5.300 4.080 3.716 4.582 . 0 0 "[ . 1 . 2 .]" 1
79 1 5 TYR HB2 1 59 ILE HB 2.900 . 5.000 3.570 2.251 4.110 . 0 0 "[ . 1 . 2 .]" 1
80 1 5 TYR HB3 1 59 ILE H 3.500 . 6.300 4.845 4.446 5.325 . 0 0 "[ . 1 . 2 .]" 1
81 1 5 TYR HB3 1 59 ILE HB 2.900 . 5.000 4.871 3.616 5.104 0.104 4 0 "[ . 1 . 2 .]" 1
82 1 5 TYR QD 1 46 ALA MB 2.100 . 5.700 2.430 2.124 2.886 . 0 0 "[ . 1 . 2 .]" 1
83 1 5 TYR QD 1 47 CYS QB 2.900 . 8.000 5.100 4.730 5.496 . 0 0 "[ . 1 . 2 .]" 1
84 1 5 TYR QD 1 48 TRP HA 2.400 . 5.300 3.449 2.763 4.018 . 0 0 "[ . 1 . 2 .]" 1
85 1 5 TYR QD 1 48 TRP HD1 3.500 . 8.000 6.689 6.368 7.059 . 0 0 "[ . 1 . 2 .]" 1
86 1 5 TYR QD 1 48 TRP HE3 2.400 . 5.300 3.112 2.907 3.307 . 0 0 "[ . 1 . 2 .]" 1
87 1 5 TYR QD 1 48 TRP HZ3 2.400 . 5.300 3.173 2.576 3.889 . 0 0 "[ . 1 . 2 .]" 1
88 1 5 TYR QE 1 38 GLY H 3.500 . 8.300 3.784 2.657 4.969 . 0 0 "[ . 1 . 2 .]" 1
89 1 5 TYR QE 1 38 GLY HA2 2.900 . 7.000 3.910 2.788 4.603 . 0 0 "[ . 1 . 2 .]" 1
90 1 5 TYR QE 1 38 GLY HA3 2.900 . 7.000 2.480 2.088 3.289 . 0 0 "[ . 1 . 2 .]" 1
91 1 5 TYR QE 1 46 ALA MB 2.100 . 5.700 3.550 2.999 4.138 . 0 0 "[ . 1 . 2 .]" 1
92 1 5 TYR QE 1 47 CYS H 2.900 . 7.300 5.647 4.993 6.190 . 0 0 "[ . 1 . 2 .]" 1
93 1 5 TYR QE 1 48 TRP HA 2.900 . 7.000 4.927 4.002 5.595 . 0 0 "[ . 1 . 2 .]" 1
94 1 5 TYR QE 1 48 TRP HD1 3.500 . 8.000 6.973 6.239 7.393 . 0 0 "[ . 1 . 2 .]" 1
95 1 5 TYR QE 1 48 TRP HE3 2.400 . 5.300 3.335 3.081 3.542 . 0 0 "[ . 1 . 2 .]" 1
96 1 5 TYR QE 1 48 TRP HZ3 2.400 . 5.300 3.235 2.788 3.659 . 0 0 "[ . 1 . 2 .]" 1
97 1 6 ILE H 1 48 TRP HA 2.900 . 5.300 2.567 2.153 3.015 . 0 0 "[ . 1 . 2 .]" 1
98 1 6 ILE HA 1 7 ALA H 2.100 . 3.000 2.181 2.000 2.381 . 0 0 "[ . 1 . 2 .]" 1
99 1 6 ILE HA 1 7 ALA MB 2.900 . 6.000 3.803 3.494 3.953 . 0 0 "[ . 1 . 2 .]" 1
100 1 6 ILE HA 1 58 ILE HA 2.400 . 3.300 3.254 2.712 3.483 0.183 11 0 "[ . 1 . 2 .]" 1
101 1 6 ILE HA 1 59 ILE H 2.900 . 5.300 3.846 3.320 4.433 . 0 0 "[ . 1 . 2 .]" 1
102 1 6 ILE HB 1 7 ALA H 2.900 . 5.300 3.967 3.836 4.075 . 0 0 "[ . 1 . 2 .]" 1
103 1 6 ILE HB 1 14 TYR QD 3.500 . 8.000 4.967 4.604 5.337 . 0 0 "[ . 1 . 2 .]" 1
104 1 6 ILE MD 1 14 TYR QD 2.900 . 8.000 3.093 2.353 3.977 . 0 0 "[ . 1 . 2 .]" 1
105 1 6 ILE MD 1 14 TYR QE 3.500 . 9.000 3.291 2.707 3.824 . 0 0 "[ . 1 . 2 .]" 1
106 1 6 ILE MD 1 26 LEU HB2 2.900 . 6.000 4.521 3.809 4.858 . 0 0 "[ . 1 . 2 .]" 1
107 1 6 ILE MD 1 26 LEU HB3 2.900 . 6.000 3.965 3.190 4.471 . 0 0 "[ . 1 . 2 .]" 1
108 1 6 ILE MD 1 56 VAL HB 2.900 . 6.000 4.693 4.004 4.919 . 0 0 "[ . 1 . 2 .]" 1
109 1 6 ILE MD 1 56 VAL MG1 2.400 . 5.300 2.623 2.041 2.986 . 0 0 "[ . 1 . 2 .]" 1
110 1 6 ILE QG 1 7 ALA H 2.400 . 4.600 2.171 1.913 2.390 . 0 0 "[ . 1 . 2 .]" 1
111 1 6 ILE QG 1 14 TYR QD 3.500 . 9.000 2.603 2.074 3.510 . 0 0 "[ . 1 . 2 .]" 1
112 1 6 ILE QG 1 14 TYR QE 2.900 . 8.000 3.680 2.748 4.512 . 0 0 "[ . 1 . 2 .]" 1
113 1 6 ILE MG 1 7 ALA H 2.400 . 4.600 3.669 3.365 3.849 . 0 0 "[ . 1 . 2 .]" 1
114 1 6 ILE MG 1 13 VAL HA 3.500 . 7.000 5.568 5.293 5.717 . 0 0 "[ . 1 . 2 .]" 1
115 1 6 ILE MG 1 14 TYR HB2 2.900 . 6.000 2.768 2.298 3.378 . 0 0 "[ . 1 . 2 .]" 1
116 1 6 ILE MG 1 14 TYR HB3 2.900 . 6.000 3.479 2.660 4.572 . 0 0 "[ . 1 . 2 .]" 1
117 1 6 ILE MG 1 14 TYR QD 2.100 . 5.700 2.664 2.068 3.834 . 0 0 "[ . 1 . 2 .]" 1
118 1 6 ILE MG 1 14 TYR QE 2.900 . 8.000 4.301 3.116 5.379 . 0 0 "[ . 1 . 2 .]" 1
119 1 6 ILE MG 1 27 CYS HA 2.900 . 6.000 3.553 2.881 4.255 . 0 0 "[ . 1 . 2 .]" 1
120 1 6 ILE MG 1 47 CYS H 2.400 . 4.600 3.099 2.727 3.575 . 0 0 "[ . 1 . 2 .]" 1
121 1 7 ALA H 1 58 ILE HA 2.400 . 3.600 2.371 1.836 2.740 . 0 0 "[ . 1 . 2 .]" 1
122 1 7 ALA H 1 58 ILE HB 2.900 . 5.300 3.539 3.160 3.870 . 0 0 "[ . 1 . 2 .]" 1
123 1 7 ALA H 1 58 ILE MD 2.900 . 6.300 5.196 4.875 5.363 . 0 0 "[ . 1 . 2 .]" 1
124 1 7 ALA H 1 58 ILE MG 2.900 . 6.300 2.771 2.400 3.117 . 0 0 "[ . 1 . 2 .]" 1
125 1 7 ALA HA 1 8 GLN H 2.400 . 3.600 2.817 2.542 3.315 . 0 0 "[ . 1 . 2 .]" 1
126 1 7 ALA HA 1 13 VAL HA 3.500 . 6.000 2.328 1.980 3.188 . 0 0 "[ . 1 . 2 .]" 1
127 1 7 ALA HA 1 14 TYR QD 3.500 . 8.000 3.830 2.655 4.763 . 0 0 "[ . 1 . 2 .]" 1
128 1 7 ALA HA 1 59 ILE MD 2.900 . 6.000 3.050 2.383 3.648 . 0 0 "[ . 1 . 2 .]" 1
129 1 7 ALA MB 1 8 GLN H 2.900 . 6.300 1.863 1.631 2.327 0.169 3 0 "[ . 1 . 2 .]" 1
130 1 7 ALA MB 1 11 ASN HA 2.900 . 6.000 3.332 2.495 4.607 . 0 0 "[ . 1 . 2 .]" 1
131 1 7 ALA MB 1 12 CYS H 2.400 . 4.600 2.352 1.823 2.746 . 0 0 "[ . 1 . 2 .]" 1
132 1 7 ALA MB 1 14 TYR HA 2.900 . 6.000 4.955 4.340 5.108 . 0 0 "[ . 1 . 2 .]" 1
133 1 7 ALA MB 1 58 ILE H 2.900 . 6.300 4.084 3.216 4.799 . 0 0 "[ . 1 . 2 .]" 1
134 1 7 ALA MB 1 58 ILE HA 2.400 . 4.300 2.323 2.019 2.955 . 0 0 "[ . 1 . 2 .]" 1
135 1 7 ALA MB 1 59 ILE H 2.400 . 4.600 3.074 2.722 3.653 . 0 0 "[ . 1 . 2 .]" 1
136 1 7 ALA MB 1 59 ILE HA 2.400 . 4.300 2.836 2.290 3.528 . 0 0 "[ . 1 . 2 .]" 1
137 1 7 ALA MB 1 59 ILE MD 2.900 . 7.000 1.874 1.790 2.002 0.010 12 0 "[ . 1 . 2 .]" 1
138 1 8 GLN H 1 12 CYS H 2.400 . 3.600 3.388 2.707 3.742 0.142 5 0 "[ . 1 . 2 .]" 1
139 1 8 GLN H 1 14 TYR QE 3.500 . 8.300 5.483 4.542 6.211 . 0 0 "[ . 1 . 2 .]" 1
140 1 8 GLN HA 1 9 PRO HD2 2.400 . 3.300 2.980 2.432 3.376 0.076 5 0 "[ . 1 . 2 .]" 1
141 1 8 GLN HA 1 9 PRO HD3 2.400 . 3.300 2.149 1.951 2.334 . 0 0 "[ . 1 . 2 .]" 1
142 1 8 GLN HA 1 14 TYR QE 2.900 . 7.000 3.711 2.848 4.430 . 0 0 "[ . 1 . 2 .]" 1
143 1 8 GLN QB 1 9 PRO HD2 2.900 . 6.000 2.551 2.156 3.033 . 0 0 "[ . 1 . 2 .]" 1
144 1 8 GLN QB 1 9 PRO HD3 2.900 . 6.000 3.243 2.798 3.872 . 0 0 "[ . 1 . 2 .]" 1
145 1 8 GLN QB 1 12 CYS H 3.500 . 7.300 4.303 2.962 5.184 . 0 0 "[ . 1 . 2 .]" 1
146 1 8 GLN QB 1 12 CYS HB2 2.400 . 4.300 2.509 2.118 3.489 . 0 0 "[ . 1 . 2 .]" 1
147 1 8 GLN QB 1 12 CYS HB3 2.900 . 6.000 3.338 2.412 4.665 . 0 0 "[ . 1 . 2 .]" 1
148 1 8 GLN QB 1 14 TYR QE 2.400 . 6.300 4.556 4.184 5.000 . 0 0 "[ . 1 . 2 .]" 1
149 1 8 GLN QE 1 14 TYR HA 2.400 . 4.600 3.112 2.536 4.046 . 0 0 "[ . 1 . 2 .]" 1
150 1 8 GLN QE 1 14 TYR QD 3.500 . 9.000 3.975 3.187 4.569 . 0 0 "[ . 1 . 2 .]" 1
151 1 8 GLN QE 1 15 HIS H 3.500 . 7.300 4.858 3.705 6.548 . 0 0 "[ . 1 . 2 .]" 1
152 1 8 GLN QG 1 14 TYR QD 3.500 . 9.000 3.086 2.603 3.627 . 0 0 "[ . 1 . 2 .]" 1
153 1 8 GLN QG 1 14 TYR QE 2.100 . 5.700 2.948 2.282 3.350 . 0 0 "[ . 1 . 2 .]" 1
154 1 9 PRO HA 1 10 GLU H 2.900 . 5.300 3.219 2.608 3.585 . 0 0 "[ . 1 . 2 .]" 1
155 1 9 PRO HA 1 10 GLU HA 2.900 . 5.000 4.608 4.239 4.740 . 0 0 "[ . 1 . 2 .]" 1
156 1 9 PRO HA 1 11 ASN H 2.900 . 5.300 4.057 2.962 5.366 0.066 10 0 "[ . 1 . 2 .]" 1
157 1 10 GLU H 1 10 GLU HB2 2.400 . 3.600 2.570 2.334 2.817 . 0 0 "[ . 1 . 2 .]" 1
158 1 10 GLU H 1 10 GLU HB3 2.900 . 5.300 3.676 3.549 3.838 . 0 0 "[ . 1 . 2 .]" 1
159 1 10 GLU H 1 66 HIS H 2.900 . 5.300 5.367 5.266 5.466 0.166 23 0 "[ . 1 . 2 .]" 1
160 1 10 GLU H 1 67 SER HA 3.500 . 6.300 5.796 4.190 6.372 0.072 2 0 "[ . 1 . 2 .]" 1
161 1 10 GLU HA 1 10 GLU HB2 2.900 . 5.300 3.077 3.048 3.112 . 0 0 "[ . 1 . 2 .]" 1
162 1 10 GLU HA 1 10 GLU HB3 2.400 . 3.600 2.464 2.316 2.625 . 0 0 "[ . 1 . 2 .]" 1
163 1 10 GLU HA 1 11 ASN H 2.400 . 3.600 3.209 2.501 3.714 0.114 24 0 "[ . 1 . 2 .]" 1
164 1 10 GLU HA 1 66 HIS HE1 2.400 . 3.300 3.156 2.462 3.439 0.139 25 0 "[ . 1 . 2 .]" 1
165 1 10 GLU HB2 1 66 HIS H 3.500 . 7.000 3.416 2.959 3.986 . 0 0 "[ . 1 . 2 .]" 1
166 1 10 GLU HB2 1 66 HIS QB 2.900 . 6.000 5.235 4.469 5.460 . 0 0 "[ . 1 . 2 .]" 1
167 1 10 GLU HB3 1 66 HIS QB 2.900 . 6.000 4.430 4.076 4.927 . 0 0 "[ . 1 . 2 .]" 1
168 1 11 ASN H 1 12 CYS H 2.400 . 3.600 3.081 2.403 3.808 0.208 24 0 "[ . 1 . 2 .]" 1
169 1 11 ASN HA 1 12 CYS H 2.400 . 3.600 2.482 2.073 2.779 . 0 0 "[ . 1 . 2 .]" 1
170 1 11 ASN HD21 1 59 ILE MG 2.900 . 6.300 4.909 3.160 6.146 . 0 0 "[ . 1 . 2 .]" 1
171 1 11 ASN HD21 1 60 VAL H 2.900 . 5.300 4.067 2.081 5.001 . 0 0 "[ . 1 . 2 .]" 1
172 1 11 ASN HD21 1 60 VAL MG2 2.900 . 6.300 5.213 4.220 6.289 . 0 0 "[ . 1 . 2 .]" 1
173 1 11 ASN HD21 1 63 GLU H 2.900 . 5.300 3.938 2.072 5.257 . 0 0 "[ . 1 . 2 .]" 1
174 1 11 ASN HD21 1 63 GLU HB2 2.900 . 5.300 4.700 3.614 5.399 0.099 20 0 "[ . 1 . 2 .]" 1
175 1 11 ASN HD21 1 63 GLU HB3 2.900 . 5.300 3.572 2.234 5.341 0.041 14 0 "[ . 1 . 2 .]" 1
176 1 11 ASN HD22 1 43 HIS HE1 3.500 . 6.300 3.853 2.538 5.832 . 0 0 "[ . 1 . 2 .]" 1
177 1 11 ASN HD22 1 60 VAL H 3.500 . 6.300 3.320 2.404 4.810 . 0 0 "[ . 1 . 2 .]" 1
178 1 11 ASN HD22 1 63 GLU HB2 2.900 . 5.300 4.600 3.447 5.378 0.078 3 0 "[ . 1 . 2 .]" 1
179 1 11 ASN HD22 1 63 GLU HB3 2.900 . 5.300 3.833 2.353 5.393 0.093 4 0 "[ . 1 . 2 .]" 1
180 1 12 CYS H 1 12 CYS HB2 2.400 . 3.600 2.934 2.349 3.575 . 0 0 "[ . 1 . 2 .]" 1
181 1 12 CYS H 1 12 CYS HB3 2.900 . 5.300 3.770 3.206 4.109 . 0 0 "[ . 1 . 2 .]" 1
182 1 12 CYS H 1 59 ILE MD 3.500 . 7.300 4.187 3.558 5.450 . 0 0 "[ . 1 . 2 .]" 1
183 1 12 CYS HA 1 12 CYS HB2 2.900 . 5.300 3.020 2.859 3.098 . 0 0 "[ . 1 . 2 .]" 1
184 1 12 CYS HA 1 12 CYS HB3 2.400 . 3.600 2.741 2.461 2.981 . 0 0 "[ . 1 . 2 .]" 1
185 1 12 CYS HA 1 13 VAL H 2.100 . 3.000 2.814 2.321 3.132 0.132 7 0 "[ . 1 . 2 .]" 1
186 1 12 CYS HB2 1 13 VAL H 2.900 . 5.300 3.465 2.348 4.595 . 0 0 "[ . 1 . 2 .]" 1
187 1 12 CYS HB3 1 13 VAL H 2.900 . 5.300 2.309 1.749 3.745 0.051 8 0 "[ . 1 . 2 .]" 1
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