NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424347 |
2fxy   |
7012 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2fxy
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 158
_Distance_constraint_stats_list.Viol_count 294
_Distance_constraint_stats_list.Viol_total 81.641
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0095
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0185
_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 2 PRO 2.176 0.070 4 0 "[ . 1 .]"
1 3 GLU 2.176 0.070 4 0 "[ . 1 .]"
1 4 ALA 0.000 0.000 5 0 "[ . 1 .]"
1 5 SER 0.000 0.000 . 0 "[ . 1 .]"
1 6 ALA 0.043 0.004 2 0 "[ . 1 .]"
1 7 PHE 0.768 0.032 1 0 "[ . 1 .]"
1 8 THR 0.050 0.003 13 0 "[ . 1 .]"
1 9 LYS 0.891 0.032 1 0 "[ . 1 .]"
1 10 LYS 1.142 0.062 13 0 "[ . 1 .]"
1 11 MET 0.614 0.040 1 0 "[ . 1 .]"
1 12 VAL 0.432 0.029 12 0 "[ . 1 .]"
1 13 GLU 0.850 0.029 12 0 "[ . 1 .]"
1 14 ASN 0.580 0.040 1 0 "[ . 1 .]"
1 15 ALA 0.098 0.010 9 0 "[ . 1 .]"
1 16 LYS 0.014 0.005 2 0 "[ . 1 .]"
1 17 LYS 0.069 0.006 9 0 "[ . 1 .]"
1 18 ILE 0.101 0.010 9 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 2 PRO HA 1 3 GLU H 3.400 . 3.500 3.548 3.546 3.548 0.048 3 0 "[ . 1 .]" 1
2 1 2 PRO HA 1 3 GLU HB2 3.500 . 5.300 4.978 4.977 4.978 . 0 0 "[ . 1 .]" 1
3 1 2 PRO HB2 1 3 GLU HA 3.500 . 5.300 4.237 4.236 4.238 . 0 0 "[ . 1 .]" 1
4 1 2 PRO HD2 1 2 PRO HG2 2.900 . 3.500 2.261 2.260 2.261 . 0 0 "[ . 1 .]" 1
5 1 2 PRO HD2 1 3 GLU H 4.300 . 5.300 2.120 2.118 2.121 . 0 0 "[ . 1 .]" 1
6 1 2 PRO HD2 1 3 GLU HB2 3.000 . 3.500 3.528 3.527 3.529 0.029 9 0 "[ . 1 .]" 1
7 1 2 PRO HD3 1 2 PRO HG2 2.900 . 3.500 2.886 2.885 2.887 . 0 0 "[ . 1 .]" 1
8 1 2 PRO HG3 1 3 GLU HA 3.500 . 5.300 5.370 5.369 5.370 0.070 4 0 "[ . 1 .]" 1
9 1 2 PRO HG3 1 4 ALA H 4.300 3.000 5.300 4.986 4.959 5.300 . 0 0 "[ . 1 .]" 1
10 1 3 GLU H 1 3 GLU HB2 3.500 . 5.300 2.816 2.816 2.817 . 0 0 "[ . 1 .]" 1
11 1 3 GLU H 1 3 GLU HB3 3.900 . 5.300 3.693 3.693 3.694 . 0 0 "[ . 1 .]" 1
12 1 3 GLU H 1 3 GLU HG2 5.300 3.000 6.500 4.681 4.049 4.975 . 0 0 "[ . 1 .]" 1
13 1 3 GLU H 1 3 GLU HG3 5.000 . 5.300 4.158 4.013 4.646 . 0 0 "[ . 1 .]" 1
14 1 3 GLU H 1 4 ALA H 4.000 . 5.300 2.926 2.906 3.149 . 0 0 "[ . 1 .]" 1
15 1 3 GLU HA 1 3 GLU HG2 3.400 . 3.500 2.858 2.143 3.288 . 0 0 "[ . 1 .]" 1
16 1 3 GLU HA 1 4 ALA H 3.400 . 3.500 2.859 2.534 2.891 . 0 0 "[ . 1 .]" 1
17 1 3 GLU HA 1 5 SER H 4.200 . 5.300 4.610 3.677 5.209 . 0 0 "[ . 1 .]" 1
18 1 3 GLU HA 1 6 ALA MB 3.200 . 3.500 2.998 2.541 3.374 . 0 0 "[ . 1 .]" 1
19 1 3 GLU HB2 1 4 ALA H 3.600 . 5.300 4.499 4.482 4.642 . 0 0 "[ . 1 .]" 1
20 1 4 ALA H 1 4 ALA HA 2.800 . 3.500 2.926 2.854 2.943 . 0 0 "[ . 1 .]" 1
21 1 4 ALA HA 1 5 SER H 3.700 . 5.300 3.561 3.527 3.572 . 0 0 "[ . 1 .]" 1
22 1 4 ALA HA 1 7 PHE HB2 3.900 . 5.300 3.881 3.512 4.375 . 0 0 "[ . 1 .]" 1
23 1 4 ALA HA 1 7 PHE HB3 2.700 . 3.500 3.107 2.818 3.500 . 5 0 "[ . 1 .]" 1
24 1 4 ALA MB 1 5 SER H 3.900 . 5.300 2.283 1.967 2.640 . 0 0 "[ . 1 .]" 1
25 1 4 ALA MB 1 5 SER HB2 4.400 . 5.300 4.230 3.684 4.861 . 0 0 "[ . 1 .]" 1
26 1 5 SER H 1 5 SER HA 3.000 . 3.500 2.807 2.800 2.846 . 0 0 "[ . 1 .]" 1
27 1 5 SER H 1 5 SER HB2 3.400 . 3.500 2.452 2.180 2.995 . 0 0 "[ . 1 .]" 1
28 1 5 SER H 1 5 SER HB3 3.500 . 5.300 3.411 2.734 3.592 . 0 0 "[ . 1 .]" 1
29 1 5 SER H 1 7 PHE H 4.100 . 5.300 4.350 4.195 4.604 . 0 0 "[ . 1 .]" 1
30 1 5 SER HA 1 6 ALA H 3.500 . 5.300 3.498 3.493 3.538 . 0 0 "[ . 1 .]" 1
31 1 5 SER HA 1 8 THR HB 4.000 . 5.300 4.111 4.005 4.279 . 0 0 "[ . 1 .]" 1
32 1 5 SER HB2 1 6 ALA H 4.000 . 5.300 3.059 2.675 3.858 . 0 0 "[ . 1 .]" 1
33 1 5 SER HB2 1 6 ALA MB 4.000 . 5.300 4.293 3.854 5.180 . 0 0 "[ . 1 .]" 1
34 1 5 SER HB3 1 6 ALA H 4.400 . 5.300 3.609 2.849 4.067 . 0 0 "[ . 1 .]" 1
35 1 6 ALA H 1 8 THR H 5.000 . 5.300 3.910 3.834 4.024 . 0 0 "[ . 1 .]" 1
36 1 6 ALA HA 1 7 PHE H 3.600 . 5.300 3.552 3.544 3.571 . 0 0 "[ . 1 .]" 1
37 1 6 ALA HA 1 9 LYS H 4.600 . 5.300 3.606 3.585 3.626 . 0 0 "[ . 1 .]" 1
38 1 6 ALA HA 1 9 LYS HB3 . . 3.500 3.503 3.502 3.504 0.004 2 0 "[ . 1 .]" 1
39 1 6 ALA HA 1 10 LYS HB3 4.300 . 5.300 4.980 4.750 5.301 0.001 2 0 "[ . 1 .]" 1
40 1 6 ALA MB 1 7 PHE H 3.700 . 5.300 2.470 2.297 2.564 . 0 0 "[ . 1 .]" 1
41 1 7 PHE H 1 7 PHE HB2 3.700 . 5.300 2.500 2.471 2.511 . 0 0 "[ . 1 .]" 1
42 1 7 PHE H 1 8 THR H 3.900 . 5.300 2.670 2.652 2.727 . 0 0 "[ . 1 .]" 1
43 1 7 PHE H 1 9 LYS H 4.100 . 5.300 4.014 4.001 4.045 . 0 0 "[ . 1 .]" 1
44 1 7 PHE H 1 10 LYS HE2 4.600 3.000 5.300 4.572 3.350 5.301 0.001 13 0 "[ . 1 .]" 1
45 1 7 PHE HA 1 7 PHE HD1 4.400 . 5.300 2.029 1.999 2.038 . 0 0 "[ . 1 .]" 1
46 1 7 PHE HA 1 8 THR MG 3.500 . 5.300 5.116 4.993 5.302 0.002 1 0 "[ . 1 .]" 1
47 1 7 PHE HA 1 9 LYS H 2.800 . 3.500 3.516 3.509 3.519 0.019 15 0 "[ . 1 .]" 1
48 1 7 PHE HA 1 10 LYS H 4.100 . 5.300 3.631 3.534 3.685 . 0 0 "[ . 1 .]" 1
49 1 7 PHE HB2 1 7 PHE HD1 3.000 . 3.500 2.990 2.982 3.010 . 0 0 "[ . 1 .]" 1
50 1 7 PHE HB2 1 7 PHE HE1 4.000 . 5.300 4.986 4.980 4.998 . 0 0 "[ . 1 .]" 1
51 1 7 PHE HB2 1 8 THR H 4.200 . 5.300 3.996 3.982 4.007 . 0 0 "[ . 1 .]" 1
52 1 7 PHE HB2 1 9 LYS H 5.000 . 5.300 5.330 5.328 5.332 0.032 1 0 "[ . 1 .]" 1
53 1 7 PHE HD1 1 8 THR H 4.900 . 5.300 4.982 4.972 4.989 . 0 0 "[ . 1 .]" 1
54 1 7 PHE HD1 1 8 THR HA 4.500 3.000 5.300 5.301 5.293 5.302 0.002 12 0 "[ . 1 .]" 1
55 1 7 PHE HD1 1 8 THR MG 5.300 . 6.500 6.103 5.756 6.351 . 0 0 "[ . 1 .]" 1
56 1 7 PHE HD1 1 10 LYS HB3 4.400 . 5.300 5.302 5.300 5.304 0.004 1 0 "[ . 1 .]" 1
57 1 7 PHE HD1 1 10 LYS HG3 4.100 . 5.300 3.024 2.702 3.193 . 0 0 "[ . 1 .]" 1
58 1 7 PHE HD1 1 11 MET HG3 4.500 . 5.300 5.290 5.141 5.302 0.002 2 0 "[ . 1 .]" 1
59 1 7 PHE HE1 1 11 MET HG3 4.500 . 5.300 4.089 3.958 4.125 . 0 0 "[ . 1 .]" 1
60 1 7 PHE HZ 1 11 MET HG3 4.500 . 5.300 4.424 4.285 4.505 . 0 0 "[ . 1 .]" 1
61 1 8 THR H 1 8 THR HB 3.000 . 3.500 3.022 2.641 3.500 0.000 6 0 "[ . 1 .]" 1
62 1 8 THR H 1 10 LYS H 4.300 . 5.300 4.457 4.405 4.482 . 0 0 "[ . 1 .]" 1
63 1 8 THR HA 1 9 LYS H 3.700 . 5.300 3.238 3.221 3.272 . 0 0 "[ . 1 .]" 1
64 1 8 THR HA 1 11 MET H 3.500 . 5.300 4.291 4.245 4.329 . 0 0 "[ . 1 .]" 1
65 1 8 THR HA 1 11 MET HB2 3.600 . 5.300 4.394 4.329 4.457 . 0 0 "[ . 1 .]" 1
66 1 8 THR HA 1 11 MET HB3 3.200 . 3.500 3.500 3.483 3.503 0.003 13 0 "[ . 1 .]" 1
67 1 8 THR HA 1 11 MET HG3 5.200 . 5.300 5.297 5.283 5.302 0.002 9 0 "[ . 1 .]" 1
68 1 8 THR HA 1 12 VAL MG2 5.100 . 5.300 3.681 3.611 3.761 . 0 0 "[ . 1 .]" 1
69 1 9 LYS H 1 9 LYS HB2 3.500 . 5.300 2.499 2.481 2.529 . 0 0 "[ . 1 .]" 1
70 1 9 LYS H 1 10 LYS H 3.900 . 5.300 2.174 2.148 2.187 . 0 0 "[ . 1 .]" 1
71 1 9 LYS HA 1 9 LYS HB2 2.900 . 3.500 2.798 2.758 2.821 . 0 0 "[ . 1 .]" 1
72 1 9 LYS HA 1 9 LYS HG2 3.500 . 5.300 2.755 2.115 3.592 . 0 0 "[ . 1 .]" 1
73 1 9 LYS HA 1 10 LYS H 3.900 . 5.300 3.566 3.563 3.568 . 0 0 "[ . 1 .]" 1
74 1 9 LYS HA 1 12 VAL H 4.100 . 5.300 3.598 3.568 3.614 . 0 0 "[ . 1 .]" 1
75 1 9 LYS HA 1 12 VAL HB 2.900 . 3.500 3.459 3.414 3.495 . 0 0 "[ . 1 .]" 1
76 1 9 LYS HA 1 12 VAL MG2 4.100 . 5.300 2.417 2.357 2.465 . 0 0 "[ . 1 .]" 1
77 1 9 LYS HA 1 13 GLU H 4.500 . 5.300 4.335 4.255 4.378 . 0 0 "[ . 1 .]" 1
78 1 9 LYS HB3 1 10 LYS HA 3.500 . 5.300 3.777 3.765 3.795 . 0 0 "[ . 1 .]" 1
79 1 9 LYS HB3 1 11 MET H 4.200 . 5.300 4.892 4.838 4.933 . 0 0 "[ . 1 .]" 1
80 1 9 LYS HB3 1 13 GLU H 4.300 . 5.300 5.310 5.309 5.311 0.011 1 0 "[ . 1 .]" 1
81 1 9 LYS HE2 1 12 VAL MG1 4.100 . 5.300 4.562 3.844 5.268 . 0 0 "[ . 1 .]" 1
82 1 10 LYS H 1 10 LYS HB2 3.400 . 3.500 3.559 3.552 3.562 0.062 13 0 "[ . 1 .]" 1
83 1 10 LYS H 1 10 LYS HG2 4.000 . 5.300 2.303 2.082 3.282 . 0 0 "[ . 1 .]" 1
84 1 10 LYS H 1 10 LYS HG3 3.900 . 5.300 3.034 2.281 3.722 . 0 0 "[ . 1 .]" 1
85 1 10 LYS H 1 11 MET H 3.900 . 5.300 2.723 2.693 2.745 . 0 0 "[ . 1 .]" 1
86 1 10 LYS HA 1 10 LYS HB2 2.700 . 3.500 2.465 2.416 2.568 . 0 0 "[ . 1 .]" 1
87 1 10 LYS HA 1 10 LYS HB3 2.900 . 3.500 2.432 2.341 2.477 . 0 0 "[ . 1 .]" 1
88 1 10 LYS HA 1 11 MET H 3.500 . 5.300 3.525 3.514 3.534 . 0 0 "[ . 1 .]" 1
89 1 10 LYS HA 1 13 GLU HB2 3.200 . 3.500 3.514 3.513 3.516 0.016 1 0 "[ . 1 .]" 1
90 1 10 LYS HB2 1 11 MET H 3.600 . 5.300 3.732 3.603 3.818 . 0 0 "[ . 1 .]" 1
91 1 10 LYS HB2 1 14 ASN HD21 3.200 . 3.500 3.485 3.327 3.502 0.002 12 0 "[ . 1 .]" 1
92 1 10 LYS HB3 1 11 MET H 4.200 . 5.300 3.956 3.866 4.111 . 0 0 "[ . 1 .]" 1
93 1 10 LYS HG3 1 11 MET H 3.500 . 5.300 2.182 1.986 2.840 . 0 0 "[ . 1 .]" 1
94 1 11 MET H 1 11 MET HB2 4.200 . 5.300 2.545 2.540 2.555 . 0 0 "[ . 1 .]" 1
95 1 11 MET H 1 11 MET HB3 3.500 . 5.300 2.500 2.490 2.506 . 0 0 "[ . 1 .]" 1
96 1 11 MET H 1 11 MET HG3 4.900 . 5.300 4.594 4.592 4.598 . 0 0 "[ . 1 .]" 1
97 1 11 MET H 1 12 VAL H 4.200 . 5.300 2.750 2.725 2.766 . 0 0 "[ . 1 .]" 1
98 1 11 MET HA 1 11 MET HB3 3.000 . 3.500 3.024 3.023 3.025 . 0 0 "[ . 1 .]" 1
99 1 11 MET HA 1 11 MET ME 2.900 . 3.500 3.353 3.344 3.363 . 0 0 "[ . 1 .]" 1
100 1 11 MET HA 1 11 MET HG3 3.700 . 5.300 3.553 3.525 3.579 . 0 0 "[ . 1 .]" 1
101 1 11 MET HA 1 12 VAL H 3.900 . 5.300 3.557 3.554 3.559 . 0 0 "[ . 1 .]" 1
102 1 11 MET HA 1 14 ASN H 3.800 . 5.300 3.138 3.120 3.153 . 0 0 "[ . 1 .]" 1
103 1 11 MET HA 1 14 ASN HB2 3.300 . 3.500 2.162 2.128 2.239 . 0 0 "[ . 1 .]" 1
104 1 11 MET HB2 1 14 ASN H 3.900 . 5.300 5.338 5.336 5.340 0.040 1 0 "[ . 1 .]" 1
105 1 11 MET HB3 1 11 MET HG3 3.000 . 3.500 2.645 2.628 2.662 . 0 0 "[ . 1 .]" 1
106 1 11 MET HB3 1 14 ASN H 3.700 . 5.300 5.115 5.097 5.141 . 0 0 "[ . 1 .]" 1
107 1 11 MET ME 1 12 VAL H 4.500 . 5.300 3.621 3.542 3.774 . 0 0 "[ . 1 .]" 1
108 1 11 MET ME 1 13 GLU H 4.600 3.000 5.300 4.503 4.440 4.602 . 0 0 "[ . 1 .]" 1
109 1 12 VAL H 1 12 VAL HB 3.600 . 5.300 2.870 2.868 2.871 . 0 0 "[ . 1 .]" 1
110 1 12 VAL H 1 12 VAL MG2 4.500 . 5.300 1.899 1.898 1.900 . 0 0 "[ . 1 .]" 1
111 1 12 VAL H 1 14 ASN H 3.800 . 5.300 3.897 3.882 3.919 . 0 0 "[ . 1 .]" 1
112 1 12 VAL HA 1 13 GLU H 3.400 . 3.500 3.485 3.481 3.488 . 0 0 "[ . 1 .]" 1
113 1 12 VAL HA 1 15 ALA H 4.000 . 5.300 3.942 3.883 3.981 . 0 0 "[ . 1 .]" 1
114 1 12 VAL HA 1 15 ALA MB 3.900 . 5.300 4.639 4.226 4.880 . 0 0 "[ . 1 .]" 1
115 1 12 VAL HB 1 13 GLU HA 3.500 . 5.300 4.066 4.059 4.075 . 0 0 "[ . 1 .]" 1
116 1 12 VAL MG1 1 13 GLU HA 4.800 . 5.300 4.135 4.094 4.185 . 0 0 "[ . 1 .]" 1
117 1 12 VAL MG2 1 13 GLU HB3 3.500 . 5.300 5.329 5.328 5.329 0.029 12 0 "[ . 1 .]" 1
118 1 13 GLU H 1 13 GLU HB2 3.900 . 5.300 2.705 2.695 2.716 . 0 0 "[ . 1 .]" 1
119 1 13 GLU H 1 13 GLU HB3 3.400 . 3.500 2.391 2.388 2.393 . 0 0 "[ . 1 .]" 1
120 1 13 GLU H 1 13 GLU HG2 4.300 . 5.300 4.382 4.349 4.431 . 0 0 "[ . 1 .]" 1
121 1 13 GLU H 1 14 ASN H 3.700 . 5.300 2.384 2.370 2.398 . 0 0 "[ . 1 .]" 1
122 1 13 GLU HA 1 13 GLU HB3 2.800 . 3.500 3.022 3.022 3.024 . 0 0 "[ . 1 .]" 1
123 1 13 GLU HA 1 13 GLU HG2 3.800 . 5.300 3.332 2.496 3.577 . 0 0 "[ . 1 .]" 1
124 1 13 GLU HA 1 13 GLU HG3 3.400 . 3.500 2.605 2.489 3.491 . 0 0 "[ . 1 .]" 1
125 1 13 GLU HA 1 14 ASN H . . 3.500 3.475 3.471 3.483 . 0 0 "[ . 1 .]" 1
126 1 13 GLU HA 1 16 LYS H 4.000 . 5.300 3.061 2.994 3.270 . 0 0 "[ . 1 .]" 1
127 1 13 GLU HA 1 17 LYS H 4.500 . 5.300 5.304 5.301 5.306 0.006 9 0 "[ . 1 .]" 1
128 1 13 GLU HB2 1 14 ASN H 3.500 . 5.300 4.116 4.104 4.123 . 0 0 "[ . 1 .]" 1
129 1 14 ASN H 1 14 ASN HB2 3.600 . 5.300 2.103 2.077 2.170 . 0 0 "[ . 1 .]" 1
130 1 14 ASN H 1 15 ALA H 3.500 . 5.300 2.692 2.658 2.705 . 0 0 "[ . 1 .]" 1
131 1 14 ASN HA 1 14 ASN HB2 2.700 . 3.500 2.781 2.720 2.965 . 0 0 "[ . 1 .]" 1
132 1 14 ASN HA 1 15 ALA H 3.500 . 5.300 3.485 3.478 3.488 . 0 0 "[ . 1 .]" 1
133 1 14 ASN HB2 1 15 ALA H 4.500 . 5.300 3.506 3.120 3.629 . 0 0 "[ . 1 .]" 1
134 1 15 ALA H 1 15 ALA HA 2.900 . 3.500 2.919 2.897 2.947 . 0 0 "[ . 1 .]" 1
135 1 15 ALA HA 1 17 LYS H 3.300 . 3.500 3.073 3.046 3.152 . 0 0 "[ . 1 .]" 1
136 1 15 ALA HA 1 18 ILE H 4.600 3.000 5.300 5.307 5.303 5.310 0.010 9 0 "[ . 1 .]" 1
137 1 16 LYS HA 1 16 LYS HB3 2.700 . 3.500 3.007 2.950 3.024 . 0 0 "[ . 1 .]" 1
138 1 16 LYS HA 1 17 LYS H 2.800 . 3.500 3.386 3.300 3.430 . 0 0 "[ . 1 .]" 1
139 1 16 LYS HA 1 17 LYS HB2 3.600 . 5.300 4.462 4.162 4.551 . 0 0 "[ . 1 .]" 1
140 1 16 LYS HA 1 17 LYS HD3 3.900 . 5.300 4.317 2.898 4.851 . 0 0 "[ . 1 .]" 1
141 1 16 LYS HA 1 17 LYS HG3 3.500 . 5.300 5.115 5.002 5.288 . 0 0 "[ . 1 .]" 1
142 1 16 LYS HB3 1 17 LYS H 3.100 . 3.500 3.281 3.127 3.505 0.005 2 0 "[ . 1 .]" 1
143 1 16 LYS HE3 1 18 ILE H 4.200 . 5.300 4.441 2.899 5.301 0.001 9 0 "[ . 1 .]" 1
144 1 17 LYS H 1 17 LYS HA 3.000 . 3.500 2.275 2.271 2.278 . 0 0 "[ . 1 .]" 1
145 1 17 LYS H 1 17 LYS HD3 4.200 . 5.300 2.734 2.622 2.914 . 0 0 "[ . 1 .]" 1
146 1 17 LYS H 1 18 ILE H 3.800 . 5.300 2.592 2.519 2.755 . 0 0 "[ . 1 .]" 1
147 1 17 LYS H 1 18 ILE HG12 3.500 . 5.300 4.168 3.653 5.096 . 0 0 "[ . 1 .]" 1
148 1 17 LYS H 1 18 ILE MG 4.100 . 5.300 4.180 3.839 4.488 . 0 0 "[ . 1 .]" 1
149 1 17 LYS HA 1 17 LYS HB3 2.500 . 2.700 2.404 2.370 2.528 . 0 0 "[ . 1 .]" 1
150 1 17 LYS HA 1 17 LYS HD3 2.700 . 3.500 2.910 2.363 3.500 0.000 13 0 "[ . 1 .]" 1
151 1 17 LYS HA 1 18 ILE H 2.900 . 3.500 2.805 2.580 2.864 . 0 0 "[ . 1 .]" 1
152 1 17 LYS HA 1 18 ILE HG12 4.000 . 5.300 4.451 3.366 5.135 . 0 0 "[ . 1 .]" 1
153 1 17 LYS HB3 1 18 ILE H 3.500 . 5.300 4.492 4.416 4.527 . 0 0 "[ . 1 .]" 1
154 1 17 LYS HD3 1 18 ILE H 4.200 . 5.300 4.905 4.583 5.032 . 0 0 "[ . 1 .]" 1
155 1 18 ILE H 1 18 ILE HG12 3.600 . 5.300 2.491 2.000 3.416 . 0 0 "[ . 1 .]" 1
156 1 18 ILE H 1 18 ILE HG13 3.600 . 5.300 2.931 2.107 4.110 . 0 0 "[ . 1 .]" 1
157 1 18 ILE H 1 18 ILE MG 4.400 . 5.300 2.642 2.145 3.256 . 0 0 "[ . 1 .]" 1
158 1 18 ILE HA 1 18 ILE HG13 3.900 . 5.300 3.643 3.555 3.704 . 0 0 "[ . 1 .]" 1
stop_
save_
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