NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450277 |
2rlj   |
11004 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rlj
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 129
_Distance_constraint_stats_list.Viol_count 253
_Distance_constraint_stats_list.Viol_total 160.420
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0317
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.002 0.002 3 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 2.100 0.183 17 0 "[ . 1 . 2]"
1 5 GLY 0.462 0.110 1 0 "[ . 1 . 2]"
1 6 LEU 0.764 0.085 5 0 "[ . 1 . 2]"
1 7 ALA 1.226 0.064 7 0 "[ . 1 . 2]"
1 8 TRP 2.089 0.095 4 0 "[ . 1 . 2]"
1 9 ILE 4.045 0.122 4 0 "[ . 1 . 2]"
1 10 PRO 0.919 0.070 8 0 "[ . 1 . 2]"
1 11 TYR 1.047 0.056 8 0 "[ . 1 . 2]"
1 12 PHE 1.454 0.122 4 0 "[ . 1 . 2]"
1 13 GLY 0.181 0.047 10 0 "[ . 1 . 2]"
1 14 PRO 0.033 0.029 14 0 "[ . 1 . 2]"
1 15 ALA 0.139 0.104 5 0 "[ . 1 . 2]"
1 16 ALA 0.135 0.104 5 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 GLY QA 1 2 ALA H 4.301 . 5.000 2.424 2.110 2.822 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 ALA H 4.426 . 5.000 3.540 3.053 4.050 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 3 ALA MB 4.319 . 5.000 4.322 3.368 4.986 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 3 ALA H 3.694 . 5.000 2.456 2.004 2.939 . 0 0 "[ . 1 . 2]" 1
5 1 2 ALA H 1 4 ILE H 4.869 . 5.000 4.545 3.680 5.002 0.002 3 0 "[ . 1 . 2]" 1
6 1 3 ALA H 1 3 ALA HA 2.976 . 3.400 2.793 2.274 2.951 . 0 0 "[ . 1 . 2]" 1
7 1 3 ALA H 1 3 ALA MB 3.038 . 3.400 2.525 2.106 2.903 . 0 0 "[ . 1 . 2]" 1
8 1 3 ALA H 1 4 ILE H 3.270 . 3.400 2.514 1.946 3.056 . 0 0 "[ . 1 . 2]" 1
9 1 3 ALA MB 1 4 ILE H 3.735 . 5.000 2.705 1.952 3.717 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE H 1 4 ILE HB 3.236 . 3.400 3.066 2.607 3.583 0.183 17 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE MD 3.901 . 5.000 4.036 3.536 4.665 . 0 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 4 ILE QG 3.437 . 5.000 3.111 1.845 4.192 . 0 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 4 ILE MG 3.680 . 5.000 2.670 1.949 3.851 . 0 0 "[ . 1 . 2]" 1
14 1 4 ILE H 1 5 GLY H 2.970 . 3.400 2.105 1.826 2.624 . 0 0 "[ . 1 . 2]" 1
15 1 4 ILE H 1 6 LEU H 3.058 . 3.400 3.398 3.104 3.446 0.046 13 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 4 ILE MD 4.076 . 5.000 3.260 1.944 4.179 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE HA 1 4 ILE QG 3.671 . 5.000 2.822 2.398 3.314 . 0 0 "[ . 1 . 2]" 1
18 1 4 ILE HA 1 5 GLY H 3.270 . 3.400 3.382 3.196 3.510 0.110 1 0 "[ . 1 . 2]" 1
19 1 4 ILE HA 1 6 LEU H 3.907 . 5.000 4.412 3.704 4.873 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE HB 1 4 ILE MD 3.273 . 3.400 2.516 2.335 3.204 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE HB 1 5 GLY H 3.666 . 5.000 3.910 3.148 4.351 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE MD 1 5 GLY H 4.241 . 5.000 4.762 4.442 5.009 0.009 13 0 "[ . 1 . 2]" 1
23 1 4 ILE MD 1 6 LEU H 4.294 . 4.865 4.372 3.588 4.950 0.085 5 0 "[ . 1 . 2]" 1
24 1 4 ILE QG 1 4 ILE MG 2.992 . 3.400 2.249 2.080 2.371 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE QG 1 5 GLY H 4.152 . 5.000 3.771 2.816 4.307 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE QG 1 7 ALA H 4.064 . 5.000 4.846 3.423 5.022 0.022 13 0 "[ . 1 . 2]" 1
27 1 5 GLY QA 1 6 LEU H 3.206 . 3.400 2.896 2.844 2.930 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLY QA 1 7 ALA H 3.986 . 5.000 3.795 3.336 4.131 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLY QA 1 7 ALA MB 4.319 . 5.000 4.473 3.283 4.941 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLY QA 1 8 TRP HD1 3.997 . 5.500 4.602 3.796 5.461 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU H 1 6 LEU HB2 3.369 . 3.400 2.914 2.488 3.454 0.054 14 0 "[ . 1 . 2]" 1
32 1 6 LEU H 1 6 LEU HG 3.401 . 5.000 4.026 2.847 4.623 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU H 1 7 ALA H 3.146 . 3.400 2.590 1.991 3.403 0.003 18 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 8 TRP H 3.977 . 5.500 4.935 4.348 5.516 0.016 17 0 "[ . 1 . 2]" 1
35 1 6 LEU HA 1 6 LEU QD 4.063 . 5.000 2.360 1.934 2.903 . 0 0 "[ . 1 . 2]" 1
36 1 6 LEU HA 1 6 LEU HG 4.023 . 5.000 2.979 2.562 3.750 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU HA 1 7 ALA H 3.335 . 3.400 2.856 2.520 3.106 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU HA 1 8 TRP H 3.943 . 5.500 3.369 3.102 3.924 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU HA 1 8 TRP HD1 3.597 . 5.500 2.490 1.963 2.937 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU HA 1 8 TRP HE1 3.958 . 5.500 2.604 2.236 2.956 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU HA 1 9 ILE H 4.820 . 5.000 4.161 3.641 4.889 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU HA 1 9 ILE MG 4.376 . 5.000 3.911 3.063 4.696 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU QB 1 8 TRP H 4.679 . 5.500 4.475 3.798 4.914 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU HB2 1 6 LEU QD 3.060 . 3.400 2.126 2.032 2.335 . 0 0 "[ . 1 . 2]" 1
45 1 6 LEU QD 1 8 TRP HE1 4.680 . 5.500 2.866 1.864 4.503 . 0 0 "[ . 1 . 2]" 1
46 1 6 LEU HG 1 8 TRP HD1 3.423 . 5.500 5.012 4.590 5.516 0.016 13 0 "[ . 1 . 2]" 1
47 1 7 ALA H 1 7 ALA MB 3.142 . 3.400 2.322 2.193 2.473 . 0 0 "[ . 1 . 2]" 1
48 1 7 ALA H 1 8 TRP H 3.283 . 3.800 2.887 2.504 3.277 . 0 0 "[ . 1 . 2]" 1
49 1 7 ALA H 1 9 ILE H 4.876 . 5.000 4.635 4.192 5.037 0.037 13 0 "[ . 1 . 2]" 1
50 1 7 ALA HA 1 8 TRP H 3.397 . 3.900 2.834 2.531 3.115 . 0 0 "[ . 1 . 2]" 1
51 1 7 ALA HA 1 9 ILE H 4.347 . 5.000 4.136 3.919 4.428 . 0 0 "[ . 1 . 2]" 1
52 1 7 ALA MB 1 8 TRP H 3.713 . 5.500 3.643 3.494 3.706 . 0 0 "[ . 1 . 2]" 1
53 1 7 ALA MB 1 9 ILE H 4.667 . 5.000 5.053 5.030 5.064 0.064 7 0 "[ . 1 . 2]" 1
54 1 7 ALA MB 1 9 ILE MG 4.331 . 5.000 4.858 4.709 4.952 . 0 0 "[ . 1 . 2]" 1
55 1 7 ALA MB 1 10 PRO HG2 4.905 . 5.000 4.121 3.652 4.646 . 0 0 "[ . 1 . 2]" 1
56 1 8 TRP H 1 8 TRP HB3 3.426 . 5.500 3.113 2.984 3.205 . 0 0 "[ . 1 . 2]" 1
57 1 8 TRP H 1 9 ILE H 3.332 . 3.900 1.867 1.788 2.057 0.012 10 0 "[ . 1 . 2]" 1
58 1 8 TRP H 1 9 ILE MD 4.845 . 5.500 5.555 5.503 5.591 0.091 17 0 "[ . 1 . 2]" 1
59 1 8 TRP H 1 9 ILE MG 4.644 . 5.500 2.879 2.767 3.020 . 0 0 "[ . 1 . 2]" 1
60 1 8 TRP H 1 10 PRO HD3 4.697 . 5.500 3.803 3.560 4.111 . 0 0 "[ . 1 . 2]" 1
61 1 8 TRP HA 1 8 TRP HD1 3.430 . 5.500 4.277 4.206 4.327 . 0 0 "[ . 1 . 2]" 1
62 1 8 TRP HA 1 9 ILE H 3.720 . 5.500 3.496 3.482 3.518 . 0 0 "[ . 1 . 2]" 1
63 1 8 TRP HB2 1 9 ILE H 4.517 . 5.000 3.718 3.664 3.783 . 0 0 "[ . 1 . 2]" 1
64 1 8 TRP HB3 1 9 ILE H 4.517 . 5.500 3.926 3.873 3.988 . 0 0 "[ . 1 . 2]" 1
65 1 8 TRP HE3 1 9 ILE HA 3.697 . 5.500 3.169 3.007 3.411 . 0 0 "[ . 1 . 2]" 1
66 1 8 TRP HE3 1 9 ILE MG 5.000 . 5.500 5.142 5.074 5.207 . 0 0 "[ . 1 . 2]" 1
67 1 8 TRP HH2 1 9 ILE MG 4.813 . 5.500 5.514 5.510 5.517 0.017 13 0 "[ . 1 . 2]" 1
68 1 8 TRP HZ3 1 9 ILE HA 4.282 . 5.500 3.775 3.512 4.127 . 0 0 "[ . 1 . 2]" 1
69 1 8 TRP HZ3 1 12 PHE H 4.740 . 6.000 6.032 6.024 6.095 0.095 4 0 "[ . 1 . 2]" 1
70 1 9 ILE H 1 9 ILE HB 3.438 . 5.000 2.575 2.526 2.672 . 0 0 "[ . 1 . 2]" 1
71 1 9 ILE H 1 9 ILE MD 4.288 . 5.000 4.252 4.062 4.336 . 0 0 "[ . 1 . 2]" 1
72 1 9 ILE H 1 9 ILE HG12 3.885 . 5.000 4.444 4.423 4.481 . 0 0 "[ . 1 . 2]" 1
73 1 9 ILE H 1 9 ILE MG 4.549 . 5.000 1.944 1.847 2.007 . 0 0 "[ . 1 . 2]" 1
74 1 9 ILE H 1 10 PRO HD2 4.327 . 5.000 2.004 1.908 2.077 . 0 0 "[ . 1 . 2]" 1
75 1 9 ILE H 1 10 PRO HD3 4.086 . 5.000 3.310 3.156 3.417 . 0 0 "[ . 1 . 2]" 1
76 1 9 ILE HA 1 9 ILE MD 4.279 . 5.000 3.646 3.223 3.832 . 0 0 "[ . 1 . 2]" 1
77 1 9 ILE HA 1 11 TYR QD 4.380 . 5.500 4.830 4.470 5.170 . 0 0 "[ . 1 . 2]" 1
78 1 9 ILE HA 1 12 PHE HB2 4.425 . 5.500 3.960 3.252 5.622 0.122 4 0 "[ . 1 . 2]" 1
79 1 9 ILE HB 1 10 PRO HD3 3.937 . 5.000 4.327 4.295 4.405 . 0 0 "[ . 1 . 2]" 1
80 1 9 ILE HB 1 12 PHE QD 4.367 . 5.500 4.588 3.788 5.054 . 0 0 "[ . 1 . 2]" 1
81 1 9 ILE MD 1 9 ILE MG 3.085 . 3.400 1.794 1.730 1.837 0.070 4 0 "[ . 1 . 2]" 1
82 1 9 ILE HG12 1 10 PRO HD2 3.601 . 5.000 4.667 4.443 5.020 0.020 11 0 "[ . 1 . 2]" 1
83 1 9 ILE HG12 1 10 PRO HD3 4.261 . 5.000 4.441 4.070 5.070 0.070 8 0 "[ . 1 . 2]" 1
84 1 9 ILE HG12 1 11 TYR H 3.474 . 5.500 4.877 4.678 5.249 . 0 0 "[ . 1 . 2]" 1
85 1 9 ILE HG12 1 11 TYR QB 4.392 . 5.500 5.535 5.520 5.556 0.056 8 0 "[ . 1 . 2]" 1
86 1 9 ILE HG12 1 12 PHE H 3.978 . 5.500 3.926 3.654 4.171 . 0 0 "[ . 1 . 2]" 1
87 1 9 ILE HG12 1 12 PHE QD 3.271 . 3.900 3.741 2.884 3.927 0.027 1 0 "[ . 1 . 2]" 1
88 1 9 ILE HG13 1 9 ILE MG 2.959 . 3.400 2.998 2.516 3.202 . 0 0 "[ . 1 . 2]" 1
89 1 9 ILE MG 1 12 PHE QD 4.236 . 5.500 4.991 4.761 5.361 . 0 0 "[ . 1 . 2]" 1
90 1 10 PRO HA 1 10 PRO HG3 3.722 . 5.000 3.836 3.800 3.886 . 0 0 "[ . 1 . 2]" 1
91 1 10 PRO HA 1 11 TYR H 3.087 . 3.900 3.496 3.484 3.507 . 0 0 "[ . 1 . 2]" 1
92 1 10 PRO HA 1 13 GLY H 3.047 . 3.400 3.150 2.888 3.434 0.034 10 0 "[ . 1 . 2]" 1
93 1 10 PRO HB2 1 10 PRO HD3 3.597 . 5.000 3.860 3.841 3.872 . 0 0 "[ . 1 . 2]" 1
94 1 10 PRO HB2 1 10 PRO HG3 2.627 . 2.800 2.727 2.708 2.740 . 0 0 "[ . 1 . 2]" 1
95 1 10 PRO HB2 1 12 PHE H 4.284 . 5.500 5.286 5.026 5.521 0.021 4 0 "[ . 1 . 2]" 1
96 1 10 PRO HD2 1 11 TYR H 4.149 . 5.500 3.424 3.293 3.502 . 0 0 "[ . 1 . 2]" 1
97 1 10 PRO HG2 1 11 TYR H 4.461 . 5.500 2.921 2.763 3.047 . 0 0 "[ . 1 . 2]" 1
98 1 10 PRO HG2 1 12 PHE H 4.283 . 5.500 5.522 5.450 5.541 0.041 17 0 "[ . 1 . 2]" 1
99 1 10 PRO HG3 1 11 TYR QD 4.381 . 5.500 4.676 4.220 5.552 0.052 10 0 "[ . 1 . 2]" 1
100 1 11 TYR H 1 11 TYR HB2 3.564 . 5.500 2.446 2.352 2.535 . 0 0 "[ . 1 . 2]" 1
101 1 11 TYR H 1 11 TYR HB3 3.437 . 5.500 3.566 3.550 3.580 . 0 0 "[ . 1 . 2]" 1
102 1 11 TYR H 1 11 TYR QD 4.058 . 5.500 2.197 1.780 2.995 0.020 1 0 "[ . 1 . 2]" 1
103 1 11 TYR H 1 12 PHE H 3.628 . 5.500 2.748 2.649 2.869 . 0 0 "[ . 1 . 2]" 1
104 1 11 TYR HA 1 11 TYR QD 3.223 . 3.900 2.495 2.135 3.129 . 0 0 "[ . 1 . 2]" 1
105 1 11 TYR HA 1 12 PHE H 3.139 . 3.900 3.538 3.500 3.573 . 0 0 "[ . 1 . 2]" 1
106 1 11 TYR QB 1 13 GLY H 4.567 . 5.500 4.464 4.204 4.693 . 0 0 "[ . 1 . 2]" 1
107 1 11 TYR HB3 1 12 PHE QD 4.316 . 5.500 4.092 3.247 4.739 . 0 0 "[ . 1 . 2]" 1
108 1 11 TYR QD 1 12 PHE H 4.192 . 5.500 4.236 4.097 4.339 . 0 0 "[ . 1 . 2]" 1
109 1 11 TYR QD 1 12 PHE QD 3.646 . 5.500 4.834 4.328 5.461 . 0 0 "[ . 1 . 2]" 1
110 1 11 TYR QD 1 13 GLY H 4.543 . 5.500 5.443 5.054 5.547 0.047 10 0 "[ . 1 . 2]" 1
111 1 12 PHE H 1 12 PHE HB2 3.781 . 5.500 2.531 2.423 3.694 . 0 0 "[ . 1 . 2]" 1
112 1 12 PHE H 1 12 PHE HB3 3.487 . 5.500 3.584 2.986 3.661 . 0 0 "[ . 1 . 2]" 1
113 1 12 PHE H 1 12 PHE QD 3.582 . 5.500 2.415 1.789 3.058 0.011 11 0 "[ . 1 . 2]" 1
114 1 12 PHE H 1 13 GLY H 3.197 . 3.900 2.468 2.198 2.674 . 0 0 "[ . 1 . 2]" 1
115 1 12 PHE H 1 14 PRO QD 4.701 . 5.500 4.800 3.951 5.529 0.029 14 0 "[ . 1 . 2]" 1
116 1 12 PHE HA 1 12 PHE QD 3.144 . 3.900 2.751 2.126 3.696 . 0 0 "[ . 1 . 2]" 1
117 1 12 PHE HA 1 13 GLY H 3.457 . 5.000 3.452 3.043 3.522 . 0 0 "[ . 1 . 2]" 1
118 1 12 PHE HB2 1 13 GLY H 4.079 . 5.500 3.028 2.758 4.432 . 0 0 "[ . 1 . 2]" 1
119 1 12 PHE HB3 1 13 GLY H 4.110 . 5.500 3.944 3.698 4.583 . 0 0 "[ . 1 . 2]" 1
120 1 12 PHE QD 1 13 GLY H 3.695 . 5.500 4.210 3.776 4.779 . 0 0 "[ . 1 . 2]" 1
121 1 13 GLY H 1 14 PRO QD 4.386 . 5.000 3.064 2.366 3.951 . 0 0 "[ . 1 . 2]" 1
122 1 13 GLY QA 1 14 PRO QB 4.160 . 5.000 4.446 4.323 4.662 . 0 0 "[ . 1 . 2]" 1
123 1 14 PRO HA 1 14 PRO QD 4.066 . 5.000 3.382 3.253 3.504 . 0 0 "[ . 1 . 2]" 1
124 1 14 PRO HA 1 14 PRO QG 3.630 . 5.000 3.305 2.872 3.520 . 0 0 "[ . 1 . 2]" 1
125 1 14 PRO HA 1 15 ALA H 4.060 . 5.000 2.714 2.151 3.571 . 0 0 "[ . 1 . 2]" 1
126 1 14 PRO HA 1 15 ALA MB 4.827 . 5.000 4.212 3.796 4.994 . 0 0 "[ . 1 . 2]" 1
127 1 14 PRO QB 1 14 PRO QD . . 3.400 2.769 2.746 2.864 . 0 0 "[ . 1 . 2]" 1
128 1 14 PRO QD 1 15 ALA H 4.735 . 5.000 4.153 2.190 5.004 0.004 8 0 "[ . 1 . 2]" 1
129 1 15 ALA HA 1 16 ALA H 3.359 . 3.400 2.546 2.142 3.504 0.104 5 0 "[ . 1 . 2]" 1
stop_
save_
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