NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384165 |
1kal   |
5114 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kal
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 272
_Distance_constraint_stats_list.Viol_count 478
_Distance_constraint_stats_list.Viol_total 776.281
_Distance_constraint_stats_list.Viol_max 0.513
_Distance_constraint_stats_list.Viol_rms 0.0758
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0285
_Distance_constraint_stats_list.Viol_average_violations_only 0.1624
_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 SER 0.000 0.000 . 0 "[ . 1]"
1 2 TRP 12.950 0.486 4 0 "[ . 1]"
1 3 PRO 12.947 0.486 4 0 "[ . 1]"
1 4 VAL 0.372 0.068 3 0 "[ . 1]"
1 5 CYS 6.472 0.399 1 0 "[ . 1]"
1 6 THR 5.193 0.382 8 0 "[ . 1]"
1 7 ARG 0.000 0.000 . 0 "[ . 1]"
1 8 ASN 4.541 0.325 9 0 "[ . 1]"
1 9 GLY 4.299 0.325 9 0 "[ . 1]"
1 10 LEU 4.258 0.468 7 0 "[ . 1]"
1 11 PRO 2.205 0.211 9 0 "[ . 1]"
1 12 VAL 0.034 0.034 8 0 "[ . 1]"
1 13 CYS 5.281 0.295 4 0 "[ . 1]"
1 14 GLY 2.787 0.270 6 0 "[ . 1]"
1 15 GLU 6.231 0.347 5 0 "[ . 1]"
1 16 THR 5.385 0.347 5 0 "[ . 1]"
1 17 CYS 4.817 0.309 5 0 "[ . 1]"
1 18 VAL 3.306 0.277 6 0 "[ . 1]"
1 19 GLY 4.210 0.277 6 0 "[ . 1]"
1 20 GLY 5.595 0.345 7 0 "[ . 1]"
1 21 THR 4.494 0.374 10 0 "[ . 1]"
1 22 CYS 3.693 0.273 1 0 "[ . 1]"
1 23 ASN 2.220 0.513 5 1 "[ + 1]"
1 24 THR 3.129 0.513 5 1 "[ + 1]"
1 25 PRO 0.000 0.000 . 0 "[ . 1]"
1 26 GLY 2.008 0.267 10 0 "[ . 1]"
1 27 CYS 3.845 0.399 1 0 "[ . 1]"
1 28 THR 7.979 0.382 8 0 "[ . 1]"
1 29 CYS 4.245 0.289 10 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 SER HA 1 2 TRP H 0.000 . 3.500 2.330 2.305 2.361 . 0 0 "[ . 1]" 1
2 1 1 SER HA 1 29 CYS HA 0.000 . 5.000 4.426 4.408 4.447 . 0 0 "[ . 1]" 1
3 1 1 SER QB 1 2 TRP H 0.000 . 4.500 3.997 3.953 4.025 . 0 0 "[ . 1]" 1
4 1 1 SER QB 1 4 VAL H 0.000 . 5.000 2.874 2.605 3.147 . 0 0 "[ . 1]" 1
5 1 1 SER QB 1 4 VAL MG2 0.000 . 5.000 3.367 3.265 3.452 . 0 0 "[ . 1]" 1
6 1 1 SER QB 1 6 THR HA 0.000 . 6.000 5.227 4.867 5.431 . 0 0 "[ . 1]" 1
7 1 1 SER QB 1 6 THR MG 0.000 . 5.000 2.187 1.978 2.584 . 0 0 "[ . 1]" 1
8 1 1 SER QB 1 29 CYS HA 0.000 . 5.000 3.934 3.884 4.009 . 0 0 "[ . 1]" 1
9 1 2 TRP H 1 2 TRP QB 0.000 . 3.500 2.548 2.524 2.569 . 0 0 "[ . 1]" 1
10 1 2 TRP H 1 2 TRP HD1 0.000 . 5.000 5.019 4.959 5.055 0.055 9 0 "[ . 1]" 1
11 1 2 TRP H 1 2 TRP HE3 0.000 . 5.000 4.864 4.788 4.920 . 0 0 "[ . 1]" 1
12 1 2 TRP H 1 3 PRO HD3 0.000 . 3.500 3.662 3.573 3.731 0.231 7 0 "[ . 1]" 1
13 1 2 TRP QB 1 2 TRP HE3 0.000 . 3.500 2.209 2.175 2.233 . 0 0 "[ . 1]" 1
14 1 2 TRP QB 1 2 TRP HZ3 0.000 . 6.000 4.493 4.467 4.516 . 0 0 "[ . 1]" 1
15 1 2 TRP HD1 1 17 CYS QB 0.000 . 7.000 5.635 5.410 5.869 . 0 0 "[ . 1]" 1
16 1 2 TRP HD1 1 18 VAL HA 0.000 . 3.500 2.877 2.830 2.961 . 0 0 "[ . 1]" 1
17 1 2 TRP HD1 1 18 VAL MG1 0.000 . 7.500 3.846 3.745 3.942 . 0 0 "[ . 1]" 1
18 1 2 TRP HD1 1 18 VAL MG2 0.000 . 7.500 4.692 4.629 4.754 . 0 0 "[ . 1]" 1
19 1 2 TRP HD1 1 20 GLY H 0.000 . 4.300 3.832 3.428 4.288 . 0 0 "[ . 1]" 1
20 1 2 TRP HD1 1 20 GLY HA2 0.000 . 5.000 3.980 3.080 4.822 . 0 0 "[ . 1]" 1
21 1 2 TRP HD1 1 20 GLY HA3 0.000 . 5.000 4.855 4.511 5.219 0.219 8 0 "[ . 1]" 1
22 1 2 TRP HE1 1 3 PRO HA 0.000 . 5.000 3.619 3.583 3.689 . 0 0 "[ . 1]" 1
23 1 2 TRP HE1 1 3 PRO HD3 0.000 . 6.000 5.190 5.157 5.215 . 0 0 "[ . 1]" 1
24 1 2 TRP HE1 1 18 VAL H 0.000 . 5.000 4.971 4.825 5.025 0.025 4 0 "[ . 1]" 1
25 1 2 TRP HE1 1 18 VAL HA 0.000 . 2.700 2.307 2.170 2.404 . 0 0 "[ . 1]" 1
26 1 2 TRP HE1 1 18 VAL HB 0.000 . 5.000 4.321 4.206 4.387 . 0 0 "[ . 1]" 1
27 1 2 TRP HE1 1 18 VAL MG1 0.000 . 6.500 1.909 1.824 2.009 . 0 0 "[ . 1]" 1
28 1 2 TRP HE1 1 18 VAL MG2 0.000 . 6.500 3.400 3.355 3.487 . 0 0 "[ . 1]" 1
29 1 2 TRP HE1 1 19 GLY H 0.000 . 5.000 5.003 4.811 5.094 0.094 4 0 "[ . 1]" 1
30 1 2 TRP HE1 1 20 GLY H 0.000 . 5.000 5.107 4.935 5.345 0.345 7 0 "[ . 1]" 1
31 1 2 TRP HE3 1 3 PRO HA 0.000 . 6.000 5.415 5.374 5.455 . 0 0 "[ . 1]" 1
32 1 2 TRP HE3 1 3 PRO HB2 0.000 . 5.000 5.198 5.179 5.212 0.212 5 0 "[ . 1]" 1
33 1 2 TRP HE3 1 3 PRO HD2 0.000 . 5.000 3.774 3.740 3.798 . 0 0 "[ . 1]" 1
34 1 2 TRP HE3 1 3 PRO HD3 0.000 . 5.000 2.175 2.138 2.212 . 0 0 "[ . 1]" 1
35 1 2 TRP HE3 1 3 PRO QG 0.000 . 6.000 2.755 2.736 2.772 . 0 0 "[ . 1]" 1
36 1 2 TRP HE3 1 4 VAL MG2 0.000 . 7.500 5.375 5.276 5.477 . 0 0 "[ . 1]" 1
37 1 2 TRP HE3 1 18 VAL MG1 0.000 . 7.500 6.014 5.985 6.060 . 0 0 "[ . 1]" 1
38 1 2 TRP HE3 1 18 VAL MG2 0.000 . 7.500 6.059 6.029 6.083 . 0 0 "[ . 1]" 1
39 1 2 TRP HH2 1 3 PRO HB2 0.000 . 5.000 4.691 4.635 4.742 . 0 0 "[ . 1]" 1
40 1 2 TRP HH2 1 3 PRO HB3 0.000 . 5.000 3.770 3.708 3.846 . 0 0 "[ . 1]" 1
41 1 2 TRP HH2 1 3 PRO QG 0.000 . 6.000 3.519 3.491 3.538 . 0 0 "[ . 1]" 1
42 1 2 TRP HH2 1 18 VAL MG1 0.000 . 6.500 4.742 4.675 4.801 . 0 0 "[ . 1]" 1
43 1 2 TRP HH2 1 18 VAL MG2 0.000 . 6.500 4.981 4.900 5.030 . 0 0 "[ . 1]" 1
44 1 2 TRP HZ2 1 3 PRO HB2 0.000 . 5.000 4.284 4.214 4.353 . 0 0 "[ . 1]" 1
45 1 2 TRP HZ2 1 3 PRO HB3 0.000 . 5.000 2.911 2.879 2.950 . 0 0 "[ . 1]" 1
46 1 2 TRP HZ2 1 3 PRO HD2 0.000 . 6.000 6.469 6.461 6.486 0.486 4 0 "[ . 1]" 1
47 1 2 TRP HZ2 1 3 PRO QG 0.000 . 6.000 4.126 4.078 4.178 . 0 0 "[ . 1]" 1
48 1 2 TRP HZ2 1 4 VAL MG2 0.000 . 7.500 6.390 6.376 6.411 . 0 0 "[ . 1]" 1
49 1 2 TRP HZ2 1 18 VAL HA 0.000 . 5.000 4.312 4.183 4.418 . 0 0 "[ . 1]" 1
50 1 2 TRP HZ2 1 18 VAL MG1 0.000 . 4.800 2.606 2.516 2.669 . 0 0 "[ . 1]" 1
51 1 2 TRP HZ2 1 18 VAL MG2 0.000 . 4.800 3.512 3.409 3.599 . 0 0 "[ . 1]" 1
52 1 2 TRP HZ3 1 3 PRO HB2 0.000 . 5.000 5.107 5.076 5.131 0.131 8 0 "[ . 1]" 1
53 1 2 TRP HZ3 1 3 PRO HB3 0.000 . 6.000 4.271 4.205 4.344 . 0 0 "[ . 1]" 1
54 1 2 TRP HZ3 1 3 PRO HD2 0.000 . 5.000 5.106 5.095 5.121 0.121 3 0 "[ . 1]" 1
55 1 2 TRP HZ3 1 3 PRO QG 0.000 . 6.000 2.706 2.688 2.729 . 0 0 "[ . 1]" 1
56 1 2 TRP HZ3 1 4 VAL MG2 0.000 . 7.500 5.630 5.593 5.686 . 0 0 "[ . 1]" 1
57 1 2 TRP HZ3 1 18 VAL MG1 0.000 . 7.500 6.084 6.044 6.125 . 0 0 "[ . 1]" 1
58 1 2 TRP HZ3 1 18 VAL MG2 0.000 . 7.500 6.072 6.046 6.095 . 0 0 "[ . 1]" 1
59 1 3 PRO HA 1 4 VAL H 0.000 . 4.300 3.379 3.296 3.479 . 0 0 "[ . 1]" 1
60 1 3 PRO HA 1 17 CYS H 0.000 . 6.000 3.087 3.000 3.205 . 0 0 "[ . 1]" 1
61 1 3 PRO HA 1 18 VAL HA 0.000 . 5.000 1.953 1.905 2.009 . 0 0 "[ . 1]" 1
62 1 3 PRO HA 1 18 VAL QG 0.000 . 7.500 2.352 2.254 2.481 . 0 0 "[ . 1]" 1
63 1 3 PRO HB2 1 17 CYS H 0.000 . 4.300 4.516 4.430 4.609 0.309 5 0 "[ . 1]" 1
64 1 3 PRO HD2 1 4 VAL H 0.000 . 4.500 2.098 1.936 2.204 . 0 0 "[ . 1]" 1
65 1 3 PRO HD2 1 4 VAL QG 0.000 . 6.000 2.536 2.314 2.778 . 0 0 "[ . 1]" 1
66 1 3 PRO HD3 1 4 VAL H 0.000 . 3.500 3.534 3.472 3.568 0.068 3 0 "[ . 1]" 1
67 1 3 PRO HG2 1 4 VAL MG1 0.000 . 6.500 4.737 4.668 4.832 . 0 0 "[ . 1]" 1
68 1 3 PRO HG3 1 4 VAL MG2 0.000 . 6.500 3.471 3.446 3.510 . 0 0 "[ . 1]" 1
69 1 4 VAL H 1 4 VAL HB 0.000 . 3.500 3.048 2.952 3.135 . 0 0 "[ . 1]" 1
70 1 4 VAL H 1 4 VAL MG2 0.000 . 4.800 2.423 2.330 2.471 . 0 0 "[ . 1]" 1
71 1 4 VAL HA 1 5 CYS H 0.000 . 2.700 2.269 2.197 2.299 . 0 0 "[ . 1]" 1
72 1 4 VAL HA 1 16 THR H 0.000 . 5.000 4.840 4.795 4.870 . 0 0 "[ . 1]" 1
73 1 4 VAL HA 1 16 THR HA 0.000 . 3.500 1.897 1.843 1.950 . 0 0 "[ . 1]" 1
74 1 4 VAL HB 1 5 CYS H 0.000 . 5.000 3.318 3.239 3.414 . 0 0 "[ . 1]" 1
75 1 4 VAL MG1 1 5 CYS H 0.000 . 6.500 1.906 1.853 1.981 . 0 0 "[ . 1]" 1
76 1 4 VAL MG1 1 16 THR HA 0.000 . 6.500 3.076 2.917 3.311 . 0 0 "[ . 1]" 1
77 1 4 VAL MG1 1 16 THR MG 0.000 . 6.500 2.510 2.389 2.905 . 0 0 "[ . 1]" 1
78 1 4 VAL MG2 1 5 CYS H 0.000 . 6.500 4.060 4.009 4.147 . 0 0 "[ . 1]" 1
79 1 4 VAL MG2 1 16 THR HA 0.000 . 6.500 4.021 3.944 4.105 . 0 0 "[ . 1]" 1
80 1 4 VAL MG2 1 16 THR MG 0.000 . 6.500 3.157 2.825 3.377 . 0 0 "[ . 1]" 1
81 1 5 CYS H 1 5 CYS HB2 0.000 . 3.500 2.323 2.245 2.435 . 0 0 "[ . 1]" 1
82 1 5 CYS H 1 5 CYS HB3 0.000 . 3.500 3.570 3.411 3.621 0.121 1 0 "[ . 1]" 1
83 1 5 CYS H 1 6 THR H 0.000 . 5.000 4.373 4.156 4.486 . 0 0 "[ . 1]" 1
84 1 5 CYS H 1 15 GLU H 0.000 . 5.000 4.354 3.871 4.668 . 0 0 "[ . 1]" 1
85 1 5 CYS H 1 16 THR HA 0.000 . 2.700 2.789 2.686 2.856 0.156 8 0 "[ . 1]" 1
86 1 5 CYS H 1 16 THR HB 0.000 . 5.000 5.193 5.118 5.235 0.235 1 0 "[ . 1]" 1
87 1 5 CYS H 1 16 THR MG 0.000 . 6.500 4.001 3.909 4.142 . 0 0 "[ . 1]" 1
88 1 5 CYS H 1 17 CYS H 0.000 . 5.000 4.344 4.193 4.459 . 0 0 "[ . 1]" 1
89 1 5 CYS HA 1 6 THR H 0.000 . 2.700 2.122 2.083 2.228 . 0 0 "[ . 1]" 1
90 1 5 CYS HA 1 13 CYS QB 0.000 . 6.000 4.120 3.927 4.655 . 0 0 "[ . 1]" 1
91 1 5 CYS HA 1 27 CYS HA 0.000 . 5.000 5.187 4.674 5.399 0.399 1 0 "[ . 1]" 1
92 1 5 CYS HA 1 27 CYS QB 0.000 . 5.000 3.632 3.315 3.991 . 0 0 "[ . 1]" 1
93 1 5 CYS HA 1 28 THR H 0.000 . 5.000 4.203 4.008 4.365 . 0 0 "[ . 1]" 1
94 1 5 CYS HA 1 29 CYS HA 0.000 . 2.700 2.699 2.550 2.840 0.140 8 0 "[ . 1]" 1
95 1 5 CYS HB2 1 6 THR H 0.000 . 5.000 4.289 4.205 4.568 . 0 0 "[ . 1]" 1
96 1 5 CYS HB2 1 13 CYS HB3 0.000 . 5.300 2.724 2.002 3.531 . 0 0 "[ . 1]" 1
97 1 5 CYS HB2 1 15 GLU H 0.000 . 5.000 3.071 2.739 3.343 . 0 0 "[ . 1]" 1
98 1 5 CYS HB2 1 28 THR H 0.000 . 6.000 5.923 5.791 6.040 0.040 5 0 "[ . 1]" 1
99 1 5 CYS HB3 1 6 THR H 0.000 . 3.500 3.458 3.224 3.800 0.300 8 0 "[ . 1]" 1
100 1 5 CYS HB3 1 13 CYS HB3 0.000 . 3.500 2.902 2.712 3.439 . 0 0 "[ . 1]" 1
101 1 5 CYS HB3 1 27 CYS HA 0.000 . 5.000 4.284 3.810 4.638 . 0 0 "[ . 1]" 1
102 1 5 CYS HB3 1 27 CYS HB3 0.000 . 3.500 2.190 2.079 2.474 . 0 0 "[ . 1]" 1
103 1 5 CYS HB3 1 28 THR H 0.000 . 5.000 4.398 4.195 4.498 . 0 0 "[ . 1]" 1
104 1 6 THR H 1 6 THR MG 0.000 . 3.500 2.086 1.968 2.603 . 0 0 "[ . 1]" 1
105 1 6 THR H 1 7 ARG H 0.000 . 5.000 4.443 4.367 4.475 . 0 0 "[ . 1]" 1
106 1 6 THR H 1 27 CYS HA 0.000 . 5.000 4.159 3.999 4.419 . 0 0 "[ . 1]" 1
107 1 6 THR H 1 28 THR H 0.000 . 2.700 2.917 2.854 3.082 0.382 8 0 "[ . 1]" 1
108 1 6 THR H 1 28 THR HA 0.000 . 5.000 4.727 4.659 4.789 . 0 0 "[ . 1]" 1
109 1 6 THR H 1 28 THR HB 0.000 . 5.000 4.267 3.756 5.376 0.376 4 0 "[ . 1]" 1
110 1 6 THR H 1 28 THR MG 0.000 . 5.000 3.913 2.917 4.291 . 0 0 "[ . 1]" 1
111 1 6 THR H 1 29 CYS HA 0.000 . 3.500 3.297 3.137 3.430 . 0 0 "[ . 1]" 1
112 1 6 THR HA 1 7 ARG H 0.000 . 2.700 2.309 2.119 2.574 . 0 0 "[ . 1]" 1
113 1 6 THR HB 1 10 LEU H 0.000 . 3.500 3.472 2.233 3.830 0.330 9 0 "[ . 1]" 1
114 1 6 THR MG 1 7 ARG H 0.000 . 6.500 3.773 3.480 4.273 . 0 0 "[ . 1]" 1
115 1 6 THR MG 1 9 GLY H 0.000 . 4.000 3.157 2.853 3.462 . 0 0 "[ . 1]" 1
116 1 6 THR MG 1 10 LEU H 0.000 . 5.000 3.911 3.695 4.193 . 0 0 "[ . 1]" 1
117 1 7 ARG H 1 10 LEU H 0.000 . 5.000 2.304 1.914 2.759 . 0 0 "[ . 1]" 1
118 1 7 ARG H 1 12 VAL H 0.000 . 5.000 3.632 2.951 4.680 . 0 0 "[ . 1]" 1
119 1 7 ARG HA 1 8 ASN H 0.000 . 2.700 2.132 2.022 2.198 . 0 0 "[ . 1]" 1
120 1 7 ARG QB 1 8 ASN H 0.000 . 4.500 3.936 3.644 4.005 . 0 0 "[ . 1]" 1
121 1 7 ARG QB 1 27 CYS HA 0.000 . 5.000 4.084 3.749 4.262 . 0 0 "[ . 1]" 1
122 1 7 ARG HB2 1 7 ARG HE 0.000 . 5.000 4.376 3.479 4.843 . 0 0 "[ . 1]" 1
123 1 7 ARG HB3 1 7 ARG HE 0.000 . 5.000 4.673 4.122 4.890 . 0 0 "[ . 1]" 1
124 1 7 ARG QG 1 8 ASN H 0.000 . 5.000 3.694 3.307 4.367 . 0 0 "[ . 1]" 1
125 1 7 ARG QG 1 8 ASN QD 0.000 . 7.000 4.312 2.800 5.429 . 0 0 "[ . 1]" 1
126 1 8 ASN H 1 8 ASN HA 0.000 . 2.700 2.313 2.295 2.329 . 0 0 "[ . 1]" 1
127 1 8 ASN H 1 9 GLY H 0.000 . 2.700 2.842 2.779 3.025 0.325 9 0 "[ . 1]" 1
128 1 8 ASN HA 1 8 ASN HB2 0.000 . 2.700 2.808 2.481 3.014 0.314 8 0 "[ . 1]" 1
129 1 8 ASN HA 1 8 ASN HB3 0.000 . 2.700 2.700 2.455 3.004 0.304 4 0 "[ . 1]" 1
130 1 8 ASN HA 1 9 GLY H 0.000 . 2.700 2.720 2.621 2.785 0.085 6 0 "[ . 1]" 1
131 1 9 GLY H 1 9 GLY HA2 0.000 . 2.700 2.413 2.368 2.491 . 0 0 "[ . 1]" 1
132 1 9 GLY H 1 9 GLY HA3 0.000 . 2.700 2.952 2.933 2.976 0.276 9 0 "[ . 1]" 1
133 1 9 GLY H 1 10 LEU H 0.000 . 3.500 2.379 2.176 2.764 . 0 0 "[ . 1]" 1
134 1 9 GLY HA2 1 10 LEU H 0.000 . 5.000 3.191 2.981 3.498 . 0 0 "[ . 1]" 1
135 1 9 GLY HA3 1 10 LEU H 0.000 . 5.000 3.371 3.131 3.500 . 0 0 "[ . 1]" 1
136 1 10 LEU H 1 10 LEU HB2 0.000 . 3.500 2.575 2.427 3.143 . 0 0 "[ . 1]" 1
137 1 10 LEU H 1 10 LEU HB3 0.000 . 3.500 3.553 2.344 3.745 0.245 6 0 "[ . 1]" 1
138 1 10 LEU H 1 10 LEU HG 0.000 . 3.500 3.118 2.771 3.968 0.468 7 0 "[ . 1]" 1
139 1 10 LEU QB 1 11 PRO HD2 0.000 . 6.000 3.890 3.404 4.058 . 0 0 "[ . 1]" 1
140 1 10 LEU QB 1 11 PRO HD3 0.000 . 6.000 4.730 4.461 4.849 . 0 0 "[ . 1]" 1
141 1 11 PRO HA 1 11 PRO HB2 0.000 . 2.700 2.765 2.732 2.816 0.116 8 0 "[ . 1]" 1
142 1 11 PRO HA 1 11 PRO HB3 0.000 . 2.700 2.305 2.272 2.340 . 0 0 "[ . 1]" 1
143 1 11 PRO HA 1 12 VAL H 0.000 . 2.700 2.183 2.003 2.266 . 0 0 "[ . 1]" 1
144 1 11 PRO HA 1 12 VAL HA 0.000 . 5.000 4.374 4.307 4.424 . 0 0 "[ . 1]" 1
145 1 11 PRO HA 1 13 CYS H 0.000 . 3.500 3.647 3.415 3.711 0.211 9 0 "[ . 1]" 1
146 1 12 VAL H 1 12 VAL MG1 0.000 . 4.800 3.024 2.114 4.097 . 0 0 "[ . 1]" 1
147 1 12 VAL H 1 12 VAL MG2 0.000 . 4.800 3.763 2.963 4.189 . 0 0 "[ . 1]" 1
148 1 12 VAL H 1 13 CYS H 0.000 . 3.500 2.283 1.867 2.596 . 0 0 "[ . 1]" 1
149 1 12 VAL HA 1 13 CYS H 0.000 . 3.500 2.899 2.593 3.436 . 0 0 "[ . 1]" 1
150 1 12 VAL HA 1 14 GLY H 0.000 . 5.000 3.846 2.939 5.034 0.034 8 0 "[ . 1]" 1
151 1 12 VAL HB 1 13 CYS H 0.000 . 5.000 4.424 3.754 4.639 . 0 0 "[ . 1]" 1
152 1 12 VAL MG1 1 13 CYS H 0.000 . 6.500 3.824 2.595 4.252 . 0 0 "[ . 1]" 1
153 1 12 VAL MG2 1 13 CYS H 0.000 . 6.500 4.270 3.959 4.441 . 0 0 "[ . 1]" 1
154 1 13 CYS H 1 13 CYS HB2 0.000 . 3.500 2.284 2.110 2.524 . 0 0 "[ . 1]" 1
155 1 13 CYS H 1 13 CYS HB3 0.000 . 3.500 3.294 2.674 3.611 0.111 6 0 "[ . 1]" 1
156 1 13 CYS H 1 14 GLY H 0.000 . 2.700 2.242 1.972 2.580 . 0 0 "[ . 1]" 1
157 1 13 CYS H 1 14 GLY HA2 0.000 . 5.000 4.476 4.232 4.664 . 0 0 "[ . 1]" 1
158 1 13 CYS H 1 14 GLY HA3 0.000 . 5.000 4.938 4.763 5.101 0.101 5 0 "[ . 1]" 1
159 1 13 CYS H 1 15 GLU H 0.000 . 5.000 4.004 3.443 4.461 . 0 0 "[ . 1]" 1
160 1 13 CYS HA 1 13 CYS HB2 0.000 . 2.700 2.843 2.623 2.965 0.265 6 0 "[ . 1]" 1
161 1 13 CYS HA 1 13 CYS HB3 0.000 . 2.700 2.743 2.492 2.952 0.252 4 0 "[ . 1]" 1
162 1 13 CYS HA 1 14 GLY H 0.000 . 5.000 3.438 2.931 3.539 . 0 0 "[ . 1]" 1
163 1 13 CYS QB 1 27 CYS QB 0.000 . 7.000 2.977 2.499 3.300 . 0 0 "[ . 1]" 1
164 1 13 CYS HB2 1 14 GLY H 0.000 . 5.000 3.115 2.587 3.816 . 0 0 "[ . 1]" 1
165 1 13 CYS HB2 1 15 GLU H 0.000 . 3.500 3.418 3.085 3.795 0.295 4 0 "[ . 1]" 1
166 1 13 CYS HB2 1 24 THR MG 0.000 . 6.500 5.066 4.302 5.534 . 0 0 "[ . 1]" 1
167 1 13 CYS HB3 1 14 GLY H 0.000 . 5.000 3.179 2.258 4.262 . 0 0 "[ . 1]" 1
168 1 13 CYS HB3 1 15 GLU H 0.000 . 3.500 2.753 2.058 3.637 0.137 5 0 "[ . 1]" 1
169 1 14 GLY H 1 14 GLY HA2 0.000 . 2.700 2.458 2.309 2.559 . 0 0 "[ . 1]" 1
170 1 14 GLY H 1 14 GLY HA3 0.000 . 2.700 2.936 2.700 2.970 0.270 6 0 "[ . 1]" 1
171 1 14 GLY H 1 15 GLU H 0.000 . 2.700 2.462 2.052 2.914 0.214 5 0 "[ . 1]" 1
172 1 14 GLY HA2 1 15 GLU H 0.000 . 3.500 3.365 3.021 3.527 0.027 10 0 "[ . 1]" 1
173 1 14 GLY HA3 1 15 GLU H 0.000 . 3.500 3.073 2.809 3.409 . 0 0 "[ . 1]" 1
174 1 15 GLU H 1 15 GLU HA 0.000 . 2.700 2.955 2.935 2.970 0.270 4 0 "[ . 1]" 1
175 1 15 GLU H 1 15 GLU HB2 0.000 . 3.500 2.814 2.412 2.957 . 0 0 "[ . 1]" 1
176 1 15 GLU H 1 15 GLU HB3 0.000 . 3.500 2.698 2.401 3.520 0.020 8 0 "[ . 1]" 1
177 1 15 GLU H 1 15 GLU HG2 0.000 . 5.000 4.576 4.379 4.888 . 0 0 "[ . 1]" 1
178 1 15 GLU H 1 15 GLU HG3 0.000 . 5.000 4.653 4.505 5.005 0.005 5 0 "[ . 1]" 1
179 1 15 GLU H 1 16 THR H 0.000 . 5.000 4.423 4.332 4.486 . 0 0 "[ . 1]" 1
180 1 15 GLU HA 1 16 THR H 0.000 . 2.700 2.368 2.313 2.498 . 0 0 "[ . 1]" 1
181 1 15 GLU HB2 1 16 THR H 0.000 . 3.500 3.684 3.544 3.847 0.347 5 0 "[ . 1]" 1
182 1 15 GLU HB3 1 16 THR H 0.000 . 3.500 3.257 2.100 3.588 0.088 1 0 "[ . 1]" 1
183 1 15 GLU HG2 1 16 THR H 0.000 . 3.500 2.422 1.737 3.818 0.318 8 0 "[ . 1]" 1
184 1 15 GLU HG3 1 16 THR H 0.000 . 3.500 2.341 1.675 3.713 0.213 5 0 "[ . 1]" 1
185 1 16 THR H 1 16 THR MG 0.000 . 4.800 2.743 2.609 2.849 . 0 0 "[ . 1]" 1
186 1 16 THR H 1 17 CYS H 0.000 . 5.000 4.540 4.518 4.614 . 0 0 "[ . 1]" 1
187 1 16 THR HA 1 17 CYS H 0.000 . 3.500 2.384 2.310 2.468 . 0 0 "[ . 1]" 1
188 1 16 THR HA 1 17 CYS HA 0.000 . 5.000 4.501 4.471 4.519 . 0 0 "[ . 1]" 1
189 1 16 THR HA 1 18 VAL H 0.000 . 5.000 4.486 4.361 4.536 . 0 0 "[ . 1]" 1
190 1 16 THR HB 1 17 CYS H 0.000 . 2.700 2.466 2.384 2.541 . 0 0 "[ . 1]" 1
191 1 16 THR HB 1 17 CYS HA 0.000 . 5.000 4.403 4.298 4.515 . 0 0 "[ . 1]" 1
192 1 16 THR HB 1 18 VAL H 0.000 . 3.500 2.973 2.875 3.087 . 0 0 "[ . 1]" 1
193 1 16 THR HB 1 18 VAL MG1 0.000 . 6.500 5.263 5.162 5.332 . 0 0 "[ . 1]" 1
194 1 16 THR HB 1 18 VAL MG2 0.000 . 6.500 2.462 2.346 2.549 . 0 0 "[ . 1]" 1
195 1 16 THR MG 1 17 CYS H 0.000 . 5.000 3.744 3.651 3.842 . 0 0 "[ . 1]" 1
196 1 17 CYS H 1 18 VAL H 0.000 . 3.500 2.542 2.418 2.606 . 0 0 "[ . 1]" 1
197 1 17 CYS H 1 18 VAL HA 0.000 . 5.000 4.186 4.120 4.258 . 0 0 "[ . 1]" 1
198 1 17 CYS H 1 18 VAL MG1 0.000 . 6.500 5.455 5.425 5.486 . 0 0 "[ . 1]" 1
199 1 17 CYS H 1 18 VAL MG2 0.000 . 6.500 3.256 3.186 3.315 . 0 0 "[ . 1]" 1
200 1 17 CYS HA 1 18 VAL H 0.000 . 2.700 2.775 2.743 2.876 0.176 10 0 "[ . 1]" 1
201 1 17 CYS HA 1 19 GLY H 0.000 . 3.500 3.380 3.189 3.542 0.042 1 0 "[ . 1]" 1
202 1 17 CYS HA 1 20 GLY H 0.000 . 5.000 4.018 3.518 4.429 . 0 0 "[ . 1]" 1
203 1 17 CYS HA 1 21 THR H 0.000 . 5.000 3.308 3.055 3.537 . 0 0 "[ . 1]" 1
204 1 17 CYS QB 1 22 CYS H 0.000 . 5.000 2.884 1.925 3.599 . 0 0 "[ . 1]" 1
205 1 17 CYS HB2 1 18 VAL H 0.000 . 5.000 4.427 4.363 4.498 . 0 0 "[ . 1]" 1
206 1 17 CYS HB2 1 20 GLY H 0.000 . 5.000 3.465 3.267 3.677 . 0 0 "[ . 1]" 1
207 1 17 CYS HB2 1 21 THR H 0.000 . 3.500 2.020 1.653 2.444 . 0 0 "[ . 1]" 1
208 1 17 CYS HB3 1 18 VAL H 0.000 . 5.000 4.626 4.590 4.673 . 0 0 "[ . 1]" 1
209 1 17 CYS HB3 1 20 GLY H 0.000 . 5.000 4.995 4.696 5.217 0.217 4 0 "[ . 1]" 1
210 1 17 CYS HB3 1 21 THR H 0.000 . 3.500 3.492 3.228 3.768 0.268 2 0 "[ . 1]" 1
211 1 18 VAL H 1 18 VAL HB 0.000 . 2.700 2.589 2.552 2.674 . 0 0 "[ . 1]" 1
212 1 18 VAL H 1 18 VAL MG1 0.000 . 4.200 3.738 3.727 3.754 . 0 0 "[ . 1]" 1
213 1 18 VAL H 1 18 VAL MG2 0.000 . 3.300 1.874 1.850 1.912 . 0 0 "[ . 1]" 1
214 1 18 VAL H 1 19 GLY H 0.000 . 2.700 2.875 2.789 2.977 0.277 6 0 "[ . 1]" 1
215 1 18 VAL H 1 20 GLY H 0.000 . 5.000 4.359 4.051 4.585 . 0 0 "[ . 1]" 1
216 1 18 VAL H 1 21 THR H 0.000 . 5.000 5.072 5.006 5.163 0.163 3 0 "[ . 1]" 1
217 1 18 VAL HA 1 19 GLY H 0.000 . 3.500 3.447 3.412 3.499 . 0 0 "[ . 1]" 1
218 1 18 VAL HB 1 19 GLY H 0.000 . 3.500 2.733 2.419 3.024 . 0 0 "[ . 1]" 1
219 1 18 VAL MG1 1 19 GLY H 0.000 . 4.800 3.572 3.392 3.751 . 0 0 "[ . 1]" 1
220 1 18 VAL MG1 1 20 GLY H 0.000 . 6.500 4.748 4.632 4.894 . 0 0 "[ . 1]" 1
221 1 18 VAL MG2 1 19 GLY H 0.000 . 4.800 3.873 3.706 4.022 . 0 0 "[ . 1]" 1
222 1 18 VAL MG2 1 20 GLY H 0.000 . 6.500 5.218 5.093 5.311 . 0 0 "[ . 1]" 1
223 1 19 GLY H 1 19 GLY HA2 0.000 . 2.700 2.873 2.739 2.969 0.269 8 0 "[ . 1]" 1
224 1 19 GLY H 1 19 GLY HA3 0.000 . 2.700 2.395 2.344 2.465 . 0 0 "[ . 1]" 1
225 1 19 GLY H 1 20 GLY H 0.000 . 2.700 2.697 2.560 2.815 0.115 10 0 "[ . 1]" 1
226 1 19 GLY H 1 21 THR H 0.000 . 5.000 3.918 3.666 4.186 . 0 0 "[ . 1]" 1
227 1 19 GLY HA2 1 20 GLY H 0.000 . 3.500 3.200 2.855 3.417 . 0 0 "[ . 1]" 1
228 1 19 GLY HA3 1 20 GLY H 0.000 . 3.500 3.104 2.745 3.492 . 0 0 "[ . 1]" 1
229 1 20 GLY H 1 20 GLY HA2 0.000 . 2.700 2.393 2.262 2.516 . 0 0 "[ . 1]" 1
230 1 20 GLY H 1 20 GLY HA3 0.000 . 2.700 2.864 2.705 2.961 0.261 7 0 "[ . 1]" 1
231 1 20 GLY H 1 21 THR H 0.000 . 2.700 2.403 1.979 2.972 0.272 5 0 "[ . 1]" 1
232 1 20 GLY HA2 1 21 THR H 0.000 . 3.500 2.828 2.403 3.295 . 0 0 "[ . 1]" 1
233 1 20 GLY HA3 1 21 THR H 0.000 . 3.500 3.488 3.443 3.543 0.043 9 0 "[ . 1]" 1
234 1 21 THR H 1 21 THR HB 0.000 . 3.500 3.354 2.612 3.874 0.374 10 0 "[ . 1]" 1
235 1 21 THR H 1 21 THR MG 0.000 . 4.800 3.551 2.718 3.991 . 0 0 "[ . 1]" 1
236 1 21 THR H 1 22 CYS H 0.000 . 5.000 3.711 2.669 4.380 . 0 0 "[ . 1]" 1
237 1 21 THR HA 1 22 CYS H 0.000 . 3.500 2.895 2.162 3.564 0.064 5 0 "[ . 1]" 1
238 1 21 THR HB 1 22 CYS H 0.000 . 2.700 2.265 1.758 2.738 0.038 2 0 "[ . 1]" 1
239 1 21 THR MG 1 22 CYS H 0.000 . 4.800 3.113 2.231 3.827 . 0 0 "[ . 1]" 1
240 1 22 CYS H 1 22 CYS HA 0.000 . 2.700 2.638 2.297 2.973 0.273 1 0 "[ . 1]" 1
241 1 22 CYS H 1 22 CYS HB2 0.000 . 3.500 3.070 2.440 3.649 0.149 6 0 "[ . 1]" 1
242 1 22 CYS H 1 22 CYS HB3 0.000 . 3.500 3.260 2.614 3.758 0.258 9 0 "[ . 1]" 1
243 1 22 CYS QB 1 23 ASN H 0.000 . 4.300 2.543 1.831 3.616 . 0 0 "[ . 1]" 1
244 1 22 CYS HB2 1 28 THR HA 0.000 . 5.000 5.051 4.738 5.145 0.145 9 0 "[ . 1]" 1
245 1 22 CYS HB3 1 24 THR H 0.000 . 3.500 3.436 3.108 3.621 0.121 8 0 "[ . 1]" 1
246 1 22 CYS HB3 1 28 THR HA 0.000 . 5.000 4.185 3.652 4.589 . 0 0 "[ . 1]" 1
247 1 23 ASN H 1 24 THR H 0.000 . 2.700 2.913 2.641 3.213 0.513 5 1 "[ + 1]" 1
248 1 24 THR H 1 24 THR HB 0.000 . 3.500 3.193 2.496 3.722 0.222 3 0 "[ . 1]" 1
249 1 24 THR MG 1 27 CYS H 0.000 . 6.500 3.956 2.093 5.596 . 0 0 "[ . 1]" 1
250 1 25 PRO HA 1 26 GLY H 0.000 . 2.700 2.177 2.100 2.254 . 0 0 "[ . 1]" 1
251 1 26 GLY H 1 26 GLY HA2 0.000 . 2.700 2.446 2.318 2.574 . 0 0 "[ . 1]" 1
252 1 26 GLY H 1 26 GLY HA3 0.000 . 2.700 2.887 2.684 2.967 0.267 10 0 "[ . 1]" 1
253 1 26 GLY H 1 27 CYS H 0.000 . 3.500 2.721 2.133 3.105 . 0 0 "[ . 1]" 1
254 1 26 GLY HA2 1 27 CYS H 0.000 . 3.500 3.341 2.950 3.547 0.047 5 0 "[ . 1]" 1
255 1 26 GLY HA3 1 27 CYS H 0.000 . 5.000 3.080 2.698 3.523 . 0 0 "[ . 1]" 1
256 1 27 CYS H 1 27 CYS HB2 0.000 . 2.700 2.481 2.357 2.650 . 0 0 "[ . 1]" 1
257 1 27 CYS H 1 27 CYS HB3 0.000 . 3.500 3.644 3.609 3.675 0.175 8 0 "[ . 1]" 1
258 1 27 CYS H 1 28 THR H 0.000 . 5.000 4.316 4.176 4.430 . 0 0 "[ . 1]" 1
259 1 27 CYS HA 1 28 THR H 0.000 . 2.700 2.035 1.942 2.132 . 0 0 "[ . 1]" 1
260 1 27 CYS HA 1 28 THR HA 0.000 . 5.000 4.428 4.398 4.458 . 0 0 "[ . 1]" 1
261 1 27 CYS HA 1 28 THR HB 0.000 . 5.000 4.227 4.008 4.813 . 0 0 "[ . 1]" 1
262 1 27 CYS HB2 1 28 THR H 0.000 . 5.000 4.001 3.715 4.256 . 0 0 "[ . 1]" 1
263 1 27 CYS HB3 1 28 THR H 0.000 . 3.500 3.055 2.656 3.583 0.083 8 0 "[ . 1]" 1
264 1 28 THR H 1 28 THR HB 0.000 . 3.500 2.553 2.276 3.248 . 0 0 "[ . 1]" 1
265 1 28 THR H 1 28 THR MG 0.000 . 4.800 3.242 1.992 3.758 . 0 0 "[ . 1]" 1
266 1 28 THR H 1 29 CYS H 0.000 . 5.000 4.434 4.390 4.485 . 0 0 "[ . 1]" 1
267 1 28 THR HA 1 28 THR HB 0.000 . 2.700 2.840 2.354 3.007 0.307 3 0 "[ . 1]" 1
268 1 28 THR HA 1 29 CYS H 0.000 . 3.500 2.476 2.358 2.614 . 0 0 "[ . 1]" 1
269 1 28 THR HB 1 29 CYS H 0.000 . 3.500 3.696 3.620 3.749 0.249 7 0 "[ . 1]" 1
270 1 28 THR MG 1 29 CYS H 0.000 . 4.800 2.338 1.898 3.739 . 0 0 "[ . 1]" 1
271 1 29 CYS H 1 29 CYS HB2 0.000 . 2.700 2.907 2.850 2.989 0.289 10 0 "[ . 1]" 1
272 1 29 CYS H 1 29 CYS HB3 0.000 . 2.700 2.583 2.554 2.651 . 0 0 "[ . 1]" 1
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