NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594867 |
2n31   |
25632 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n31
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 132
_Distance_constraint_stats_list.Viol_count 630
_Distance_constraint_stats_list.Viol_total 5301.636
_Distance_constraint_stats_list.Viol_max 2.046
_Distance_constraint_stats_list.Viol_rms 0.2989
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1004
_Distance_constraint_stats_list.Viol_average_violations_only 0.4208
_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 6 MET 8.521 0.389 9 0 "[ . 1 . 2]"
1 7 ALA 35.860 1.757 9 20 [***-****+***********]
1 8 THR 9.217 0.439 9 0 "[ . 1 . 2]"
1 9 THR 53.404 2.046 7 20 [******+**-**********]
1 10 VAL 36.662 1.070 7 16 "[***** +**** **.*** -]"
1 11 SER 26.323 2.046 7 8 "[ .*+ *-***. * 2]"
1 12 THR 45.591 1.098 2 20 [*+*****************-]
1 13 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 68.804 1.881 9 20 [********+-**********]
1 15 GLY 19.581 0.562 9 2 "[ . +- . 2]"
1 16 PRO 41.395 1.881 9 20 [********+-**********]
1 17 VAL 19.103 0.981 20 16 "[***** ***-* * ** **+]"
1 18 TYR 0.143 0.143 8 0 "[ . 1 . 2]"
1 19 ILE 54.871 1.757 9 20 [********+-**********]
1 20 GLY 5.371 0.256 7 0 "[ . 1 . 2]"
1 21 GLU 8.957 0.573 8 1 "[ . + 1 . 2]"
1 22 LEU 3.915 0.498 8 0 "[ . 1 . 2]"
1 24 GLN 40.379 1.915 17 20 [**-*************+***]
1 25 ASP 6.906 0.986 14 4 "[ . * * -+. 2]"
1 26 PHE 34.227 1.915 17 20 [**-*************+***]
1 27 LEU 0.000 0.000 . 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 6 MET H 1 6 MET QB . . 3.100 2.801 2.784 2.815 . 0 0 "[ . 1 . 2]" 1
2 1 6 MET H 1 6 MET HG2 . . 3.840 3.031 2.998 3.064 . 0 0 "[ . 1 . 2]" 1
3 1 6 MET H 1 6 MET HG3 . . 3.840 2.057 2.025 2.101 . 0 0 "[ . 1 . 2]" 1
4 1 6 MET HA 1 20 GLY H . . 4.720 4.676 4.142 4.976 0.256 7 0 "[ . 1 . 2]" 1
5 1 6 MET HA 1 21 GLU H . . 3.940 3.069 2.295 3.785 . 0 0 "[ . 1 . 2]" 1
6 1 6 MET QB 1 7 ALA H . . 3.750 2.594 2.494 2.809 . 0 0 "[ . 1 . 2]" 1
7 1 6 MET QB 1 21 GLU H . . 4.210 2.141 1.873 2.474 . 0 0 "[ . 1 . 2]" 1
8 1 6 MET HG2 1 7 ALA H . . 4.570 4.024 3.998 4.078 . 0 0 "[ . 1 . 2]" 1
9 1 6 MET HG3 1 7 ALA H . . 4.570 4.887 4.848 4.959 0.389 9 0 "[ . 1 . 2]" 1
10 1 7 ALA H 1 8 THR H . . 4.520 2.786 2.658 2.854 . 0 0 "[ . 1 . 2]" 1
11 1 7 ALA H 1 19 ILE H . . 5.190 4.379 4.099 4.601 . 0 0 "[ . 1 . 2]" 1
12 1 7 ALA H 1 19 ILE MD . . 3.690 5.047 4.243 5.447 1.757 9 20 [***-****+***********] 1
13 1 7 ALA H 1 20 GLY H . . 4.970 4.578 4.196 4.886 . 0 0 "[ . 1 . 2]" 1
14 1 7 ALA H 1 20 GLY QA . . 4.550 2.549 1.938 3.116 . 0 0 "[ . 1 . 2]" 1
15 1 7 ALA H 1 21 GLU H . . 4.100 1.943 1.637 2.296 . 0 0 "[ . 1 . 2]" 1
16 1 7 ALA H 1 21 GLU QB . . 4.380 3.063 2.523 3.889 . 0 0 "[ . 1 . 2]" 1
17 1 7 ALA H 1 21 GLU QG . . 4.670 4.560 4.231 5.243 0.573 8 1 "[ . + 1 . 2]" 1
18 1 7 ALA HA 1 19 ILE H . . 4.710 4.114 3.502 4.874 0.164 1 0 "[ . 1 . 2]" 1
19 1 8 THR H 1 8 THR MG . . 4.040 3.805 2.824 3.892 . 0 0 "[ . 1 . 2]" 1
20 1 8 THR H 1 9 THR H . . 4.410 4.443 4.409 4.501 0.091 8 0 "[ . 1 . 2]" 1
21 1 8 THR H 1 18 TYR HA . . 4.840 4.025 3.582 4.751 . 0 0 "[ . 1 . 2]" 1
22 1 8 THR H 1 19 ILE H . . 4.500 2.627 2.167 3.229 . 0 0 "[ . 1 . 2]" 1
23 1 8 THR H 1 19 ILE HB . . 5.010 4.868 4.773 4.991 . 0 0 "[ . 1 . 2]" 1
24 1 8 THR H 1 19 ILE MD . . 3.760 3.875 3.436 4.122 0.362 14 0 "[ . 1 . 2]" 1
25 1 8 THR H 1 19 ILE HG12 . . 5.030 2.919 2.847 3.021 . 0 0 "[ . 1 . 2]" 1
26 1 8 THR H 1 19 ILE QG . . 4.210 2.466 2.237 2.603 . 0 0 "[ . 1 . 2]" 1
27 1 8 THR H 1 19 ILE HG13 . . 5.030 2.671 2.335 2.866 . 0 0 "[ . 1 . 2]" 1
28 1 8 THR H 1 19 ILE MG . . 4.900 4.515 4.348 4.634 . 0 0 "[ . 1 . 2]" 1
29 1 8 THR H 1 20 GLY QA . . 4.380 4.374 4.168 4.620 0.240 9 0 "[ . 1 . 2]" 1
30 1 8 THR H 1 21 GLU H . . 4.480 4.589 4.265 4.919 0.439 9 0 "[ . 1 . 2]" 1
31 1 8 THR HA 1 9 THR H . . 3.430 2.158 2.120 2.346 . 0 0 "[ . 1 . 2]" 1
32 1 8 THR HA 1 19 ILE H . . 5.250 4.658 4.351 5.185 . 0 0 "[ . 1 . 2]" 1
33 1 8 THR MG 1 9 THR H . . 3.730 2.596 2.442 3.751 0.021 8 0 "[ . 1 . 2]" 1
34 1 8 THR MG 1 19 ILE H . . 4.920 4.558 4.354 4.981 0.061 5 0 "[ . 1 . 2]" 1
35 1 9 THR H 1 9 THR HB . . 3.350 2.960 2.501 3.645 0.295 10 0 "[ . 1 . 2]" 1
36 1 9 THR H 1 9 THR MG . . 3.860 3.203 2.294 3.806 . 0 0 "[ . 1 . 2]" 1
37 1 9 THR H 1 10 VAL H . . 4.300 4.506 3.938 4.621 0.321 11 0 "[ . 1 . 2]" 1
38 1 9 THR H 1 10 VAL QG . . 4.200 4.276 3.944 4.495 0.295 11 0 "[ . 1 . 2]" 1
39 1 9 THR H 1 19 ILE H . . 4.700 5.048 4.848 5.334 0.634 2 5 "[*+**- 1 . 2]" 1
40 1 9 THR HA 1 17 VAL H . . 4.640 3.928 3.718 4.073 . 0 0 "[ . 1 . 2]" 1
41 1 9 THR HB 1 10 VAL H . . 4.870 3.879 3.062 4.337 . 0 0 "[ . 1 . 2]" 1
42 1 9 THR HB 1 17 VAL H . . 5.040 5.156 3.865 6.021 0.981 20 12 "[*-*** **1 ** **+]" 1
43 1 9 THR MG 1 10 VAL H . . 4.180 3.251 2.750 4.290 0.110 7 0 "[ . 1 . 2]" 1
44 1 9 THR MG 1 11 SER H . . 4.540 5.051 3.985 6.586 2.046 7 8 "[ .-+ *****. * 2]" 1
45 1 9 THR MG 1 17 VAL H . . 4.230 3.779 3.047 4.853 0.623 13 3 "[ . * - + . 2]" 1
46 1 9 THR MG 1 19 ILE H . . 4.950 5.340 4.871 5.769 0.819 20 7 "[ . -*1 ** **+]" 1
47 1 10 VAL H 1 10 VAL QG . . 3.860 2.670 2.209 2.818 . 0 0 "[ . 1 . 2]" 1
48 1 10 VAL H 1 11 SER H . . 4.500 4.357 4.293 4.561 0.061 7 0 "[ . 1 . 2]" 1
49 1 10 VAL H 1 12 THR H . . 5.310 5.546 4.828 6.369 1.059 7 7 "[***** + 1 . -]" 1
50 1 10 VAL H 1 16 PRO HA . . 5.130 3.863 3.262 4.799 . 0 0 "[ . 1 . 2]" 1
51 1 10 VAL H 1 17 VAL H . . 4.630 2.486 2.107 3.510 . 0 0 "[ . 1 . 2]" 1
52 1 10 VAL H 1 19 ILE H . . 4.900 4.560 3.790 5.008 0.108 13 0 "[ . 1 . 2]" 1
53 1 10 VAL HA 1 11 SER H . . 3.280 2.139 2.130 2.163 . 0 0 "[ . 1 . 2]" 1
54 1 10 VAL HB 1 11 SER H . . 4.130 4.247 4.149 4.335 0.205 1 0 "[ . 1 . 2]" 1
55 1 10 VAL HB 1 12 THR H . . 4.500 5.135 4.489 5.570 1.070 7 14 "[***** +*-* * .*** *]" 1
56 1 10 VAL HB 1 17 VAL H . . 4.130 3.555 3.232 4.296 0.166 8 0 "[ . 1 . 2]" 1
57 1 10 VAL HB 1 19 ILE H . . 4.880 5.264 4.974 5.476 0.596 2 8 "[*+*** -* *. 2]" 1
58 1 10 VAL QG 1 11 SER H . . 3.310 2.698 2.491 2.879 . 0 0 "[ . 1 . 2]" 1
59 1 10 VAL QG 1 12 THR H . . 4.220 3.967 3.551 4.207 . 0 0 "[ . 1 . 2]" 1
60 1 11 SER H 1 11 SER QB . . 3.420 2.240 2.234 2.249 . 0 0 "[ . 1 . 2]" 1
61 1 11 SER H 1 12 THR H . . 4.380 4.351 4.101 4.498 0.118 7 0 "[ . 1 . 2]" 1
62 1 11 SER H 1 12 THR MG . . 4.620 4.271 4.195 4.405 . 0 0 "[ . 1 . 2]" 1
63 1 11 SER H 1 16 PRO HA . . 4.680 4.211 3.773 4.489 . 0 0 "[ . 1 . 2]" 1
64 1 11 SER H 1 17 VAL H . . 5.130 4.736 4.594 4.842 . 0 0 "[ . 1 . 2]" 1
65 1 11 SER HA 1 12 THR H . . 3.520 2.170 2.123 2.283 . 0 0 "[ . 1 . 2]" 1
66 1 11 SER HA 1 17 VAL H . . 4.430 3.734 3.388 4.102 . 0 0 "[ . 1 . 2]" 1
67 1 11 SER QB 1 12 THR H . . 3.860 3.939 3.859 4.050 0.190 14 0 "[ . 1 . 2]" 1
68 1 11 SER QB 1 17 VAL H . . 5.010 5.294 5.067 5.595 0.585 11 1 "[ . 1+ . 2]" 1
69 1 12 THR H 1 12 THR MG . . 3.910 2.502 2.238 2.622 . 0 0 "[ . 1 . 2]" 1
70 1 12 THR H 1 14 ARG H . . 4.950 4.107 3.787 4.219 . 0 0 "[ . 1 . 2]" 1
71 1 12 THR H 1 14 ARG QB . . 4.200 5.129 4.683 5.298 1.098 2 19 "[*+***** -***********]" 1
72 1 12 THR H 1 16 PRO HA . . 4.090 3.115 2.924 3.456 . 0 0 "[ . 1 . 2]" 1
73 1 12 THR H 1 17 VAL H . . 4.420 3.799 3.328 4.199 . 0 0 "[ . 1 . 2]" 1
74 1 12 THR HA 1 14 ARG H . . 4.950 4.126 4.070 4.283 . 0 0 "[ . 1 . 2]" 1
75 1 12 THR MG 1 14 ARG H . . 4.260 4.054 4.019 4.091 . 0 0 "[ . 1 . 2]" 1
76 1 12 THR MG 1 15 GLY H . . 4.500 4.740 4.685 4.829 0.329 9 0 "[ . 1 . 2]" 1
77 1 12 THR MG 1 17 VAL H . . 4.420 3.457 3.115 3.722 . 0 0 "[ . 1 . 2]" 1
78 1 13 GLN QG 1 14 ARG H . . 4.770 2.941 2.638 4.310 . 0 0 "[ . 1 . 2]" 1
79 1 14 ARG H 1 14 ARG HD2 . . 4.960 4.795 4.144 5.155 0.195 14 0 "[ . 1 . 2]" 1
80 1 14 ARG H 1 14 ARG HD3 . . 4.960 4.758 4.286 5.292 0.332 14 0 "[ . 1 . 2]" 1
81 1 14 ARG H 1 14 ARG HG2 . . 4.460 3.951 3.846 4.069 . 0 0 "[ . 1 . 2]" 1
82 1 14 ARG H 1 14 ARG HG3 . . 4.460 2.851 2.805 2.930 . 0 0 "[ . 1 . 2]" 1
83 1 14 ARG H 1 15 GLY H . . 3.990 2.399 2.342 2.492 . 0 0 "[ . 1 . 2]" 1
84 1 14 ARG H 1 16 PRO QD . . 4.390 6.230 6.210 6.271 1.881 9 20 [********+-**********] 1
85 1 14 ARG QB 1 15 GLY H . . 4.180 3.578 3.537 3.642 . 0 0 "[ . 1 . 2]" 1
86 1 14 ARG HG2 1 15 GLY H . . 4.810 5.288 5.178 5.372 0.562 9 2 "[ . +- . 2]" 1
87 1 14 ARG HG3 1 15 GLY H . . 4.810 4.842 4.806 4.957 0.147 14 0 "[ . 1 . 2]" 1
88 1 15 GLY H 1 16 PRO QD . . 4.110 4.339 4.260 4.392 0.282 3 0 "[ . 1 . 2]" 1
89 1 17 VAL H 1 17 VAL HB . . 4.080 3.422 2.612 3.864 . 0 0 "[ . 1 . 2]" 1
90 1 17 VAL H 1 17 VAL MG1 . . 4.170 3.229 2.848 3.850 . 0 0 "[ . 1 . 2]" 1
91 1 17 VAL H 1 17 VAL QG . . 3.480 2.279 2.025 2.743 . 0 0 "[ . 1 . 2]" 1
92 1 17 VAL H 1 17 VAL MG2 . . 4.170 2.330 2.072 2.809 . 0 0 "[ . 1 . 2]" 1
93 1 17 VAL H 1 18 TYR H . . 4.670 4.475 4.408 4.506 . 0 0 "[ . 1 . 2]" 1
94 1 17 VAL MG1 1 18 TYR H . . 4.190 3.301 2.496 3.755 . 0 0 "[ . 1 . 2]" 1
95 1 17 VAL MG2 1 18 TYR H . . 4.190 3.666 3.466 3.955 . 0 0 "[ . 1 . 2]" 1
96 1 18 TYR H 1 19 ILE H . . 4.930 4.494 4.212 4.640 . 0 0 "[ . 1 . 2]" 1
97 1 18 TYR H 1 25 ASP H . . 4.820 4.087 2.150 4.963 0.143 8 0 "[ . 1 . 2]" 1
98 1 18 TYR QB 1 19 ILE H . . 4.630 3.173 2.842 3.588 . 0 0 "[ . 1 . 2]" 1
99 1 19 ILE H 1 19 ILE MD . . 4.720 3.829 3.783 3.936 . 0 0 "[ . 1 . 2]" 1
100 1 19 ILE H 1 19 ILE HG12 . . 4.280 2.171 2.108 2.325 . 0 0 "[ . 1 . 2]" 1
101 1 19 ILE H 1 19 ILE QG . . 3.660 2.113 2.059 2.234 . 0 0 "[ . 1 . 2]" 1
102 1 19 ILE H 1 19 ILE HG13 . . 4.280 2.900 2.878 2.941 . 0 0 "[ . 1 . 2]" 1
103 1 19 ILE H 1 19 ILE MG . . 4.100 2.676 2.580 2.828 . 0 0 "[ . 1 . 2]" 1
104 1 19 ILE H 1 20 GLY H . . 4.880 4.552 4.508 4.577 . 0 0 "[ . 1 . 2]" 1
105 1 19 ILE HB 1 20 GLY H . . 3.770 2.606 2.414 2.694 . 0 0 "[ . 1 . 2]" 1
106 1 19 ILE MD 1 20 GLY H . . 4.620 4.295 4.031 4.412 . 0 0 "[ . 1 . 2]" 1
107 1 19 ILE QG 1 20 GLY H . . 4.260 3.670 3.490 3.752 . 0 0 "[ . 1 . 2]" 1
108 1 19 ILE HG12 1 20 GLY H . . 4.860 4.834 4.698 4.893 0.033 11 0 "[ . 1 . 2]" 1
109 1 19 ILE HG13 1 20 GLY H . . 4.860 3.802 3.598 3.897 . 0 0 "[ . 1 . 2]" 1
110 1 19 ILE MG 1 20 GLY H . . 3.990 3.752 3.705 3.773 . 0 0 "[ . 1 . 2]" 1
111 1 20 GLY H 1 21 GLU H . . 4.400 4.430 4.103 4.554 0.154 9 0 "[ . 1 . 2]" 1
112 1 21 GLU H 1 21 GLU QB . . 3.730 2.298 2.252 2.403 . 0 0 "[ . 1 . 2]" 1
113 1 21 GLU H 1 21 GLU QG . . 3.830 3.631 2.522 4.035 0.205 14 0 "[ . 1 . 2]" 1
114 1 21 GLU H 1 22 LEU H . . 4.770 3.580 2.387 4.644 . 0 0 "[ . 1 . 2]" 1
115 1 21 GLU QG 1 22 LEU H . . 4.260 3.210 2.444 4.354 0.094 4 0 "[ . 1 . 2]" 1
116 1 22 LEU H 1 22 LEU QB . . 3.870 2.495 2.219 2.638 . 0 0 "[ . 1 . 2]" 1
117 1 22 LEU H 1 22 LEU MD1 . . 4.220 3.982 3.891 4.123 . 0 0 "[ . 1 . 2]" 1
118 1 22 LEU H 1 22 LEU MD2 . . 4.220 3.879 3.630 4.259 0.039 4 0 "[ . 1 . 2]" 1
119 1 22 LEU H 1 22 LEU HG . . 4.080 3.344 2.742 4.578 0.498 8 0 "[ . 1 . 2]" 1
120 1 22 LEU QD 1 26 PHE H . . 4.310 4.005 3.541 4.350 0.040 8 0 "[ . 1 . 2]" 1
121 1 22 LEU MD1 1 26 PHE H . . 4.960 4.417 4.060 5.288 0.328 8 0 "[ . 1 . 2]" 1
122 1 22 LEU MD2 1 26 PHE H . . 4.960 4.640 3.884 5.014 0.054 19 0 "[ . 1 . 2]" 1
123 1 24 GLN QB 1 25 ASP H . . 3.710 2.985 2.254 3.925 0.215 10 0 "[ . 1 . 2]" 1
124 1 24 GLN QB 1 26 PHE H . . 4.350 4.725 4.390 4.902 0.552 2 5 "[*+-** 1 . 2]" 1
125 1 24 GLN QG 1 25 ASP H . . 3.770 3.851 2.956 4.756 0.986 14 4 "[ . * * -+. 2]" 1
126 1 24 GLN QG 1 26 PHE H . . 4.480 5.786 4.867 6.395 1.915 17 15 "[ .**-********+***]" 1
127 1 25 ASP H 1 26 PHE H . . 3.970 3.329 2.639 3.924 . 0 0 "[ . 1 . 2]" 1
128 1 26 PHE H 1 27 LEU H . . 4.810 4.627 4.603 4.647 . 0 0 "[ . 1 . 2]" 1
129 1 26 PHE HB2 1 27 LEU H . . 5.080 4.149 4.081 4.210 . 0 0 "[ . 1 . 2]" 1
130 1 26 PHE HB3 1 27 LEU H . . 5.080 3.547 2.922 4.173 . 0 0 "[ . 1 . 2]" 1
131 1 27 LEU H 1 27 LEU QD . . 4.800 3.688 3.377 4.092 . 0 0 "[ . 1 . 2]" 1
132 1 27 LEU H 1 27 LEU HG . . 4.980 3.574 2.830 4.597 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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