NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
522868 |
2lkj   |
17990 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lkj
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 150
_Distance_constraint_stats_list.Viol_count 898
_Distance_constraint_stats_list.Viol_total 2088.308
_Distance_constraint_stats_list.Viol_max 1.865
_Distance_constraint_stats_list.Viol_rms 0.1369
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0348
_Distance_constraint_stats_list.Viol_average_violations_only 0.1163
_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 LYS 7.168 0.202 8 0 "[ . 1 . 2]"
1 2 LEU 17.727 0.257 7 0 "[ . 1 . 2]"
1 3 GLY 6.294 0.179 8 0 "[ . 1 . 2]"
1 4 PHE 25.163 0.257 7 0 "[ . 1 . 2]"
1 5 PHE 10.716 0.148 4 0 "[ . 1 . 2]"
1 6 LYS 9.882 0.206 18 0 "[ . 1 . 2]"
1 7 ARG 4.862 0.147 7 0 "[ . 1 . 2]"
1 8 GLN 6.468 0.173 7 0 "[ . 1 . 2]"
1 9 TYR 5.158 0.148 4 0 "[ . 1 . 2]"
1 10 LYS 3.006 0.091 18 0 "[ . 1 . 2]"
1 11 ASP 1.614 0.075 1 0 "[ . 1 . 2]"
1 12 MET 5.223 0.221 9 0 "[ . 1 . 2]"
1 13 MET 35.625 1.865 7 20 [******+************-]
1 14 . 8.334 0.463 10 0 "[ . 1 . 2]"
1 15 GLU 1.304 0.065 15 0 "[ . 1 . 2]"
1 16 GLY 9.323 0.290 5 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 3.594 0.216 15 0 "[ . 1 . 2]"
1 21 ALA 1.410 0.073 12 0 "[ . 1 . 2]"
1 22 GLU 1.410 0.073 12 0 "[ . 1 . 2]"
1 23 PRO 29.986 1.865 7 20 [******+************-]
1 24 GLN 9.680 0.463 10 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 LYS H1 1 1 LYS QD . . 3.500 3.202 1.900 3.702 0.202 8 0 "[ . 1 . 2]" 1
2 1 1 LYS H1 1 1 LYS QG . . 4.000 2.405 1.796 3.161 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS H1 1 2 LEU H . . 2.800 2.148 1.846 2.752 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS HA 1 2 LEU H . . 3.500 3.500 3.486 3.529 0.029 8 0 "[ . 1 . 2]" 1
5 1 1 LYS HA 1 3 GLY H . . 5.200 5.305 5.302 5.308 0.108 17 0 "[ . 1 . 2]" 1
6 1 1 LYS HA 1 4 PHE H . . 3.600 3.746 3.740 3.754 0.154 8 0 "[ . 1 . 2]" 1
7 1 1 LYS QD 1 5 PHE QD . . 4.000 3.535 2.732 4.020 0.020 17 0 "[ . 1 . 2]" 1
8 1 1 LYS QD 1 5 PHE QE . . 4.000 2.322 1.962 3.250 . 0 0 "[ . 1 . 2]" 1
9 1 1 LYS QD 1 5 PHE HZ . . 4.500 3.879 3.308 4.582 0.082 7 0 "[ . 1 . 2]" 1
10 1 1 LYS QG 1 5 PHE QD . . 4.500 4.189 3.482 4.313 . 0 0 "[ . 1 . 2]" 1
11 1 1 LYS QG 1 5 PHE QE . . 4.500 3.611 1.958 4.102 . 0 0 "[ . 1 . 2]" 1
12 1 2 LEU H 1 2 LEU QB . . 3.000 2.294 2.292 2.300 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU H 1 2 LEU QD . . 4.500 1.912 1.881 1.919 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU H 1 2 LEU HG . . 3.800 3.869 3.858 3.877 0.077 7 0 "[ . 1 . 2]" 1
15 1 2 LEU H 1 3 GLY H . . 4.200 4.377 4.375 4.379 0.179 8 0 "[ . 1 . 2]" 1
16 1 2 LEU H 1 4 PHE H . . 4.400 4.541 4.537 4.551 0.151 8 0 "[ . 1 . 2]" 1
17 1 2 LEU HA 1 3 GLY H . . 3.500 2.159 2.158 2.160 . 0 0 "[ . 1 . 2]" 1
18 1 2 LEU HA 1 4 PHE H . . 4.400 3.746 3.741 3.753 . 0 0 "[ . 1 . 2]" 1
19 1 2 LEU HA 1 5 PHE H . . 4.300 4.434 4.428 4.438 0.138 2 0 "[ . 1 . 2]" 1
20 1 2 LEU HA 1 6 LYS H . . 4.500 4.610 4.561 4.623 0.123 18 0 "[ . 1 . 2]" 1
21 1 2 LEU QB 1 3 GLY H . . 4.000 3.552 3.549 3.554 . 0 0 "[ . 1 . 2]" 1
22 1 2 LEU QD 1 3 GLY H . . 5.000 3.998 3.978 4.011 . 0 0 "[ . 1 . 2]" 1
23 1 2 LEU QD 1 4 PHE QE . . 5.300 5.525 5.504 5.557 0.257 7 0 "[ . 1 . 2]" 1
24 1 2 LEU QD 1 5 PHE QD . . 4.000 4.022 4.020 4.023 0.023 16 0 "[ . 1 . 2]" 1
25 1 2 LEU QD 1 5 PHE QE . . 4.000 1.946 1.929 1.956 . 0 0 "[ . 1 . 2]" 1
26 1 2 LEU HG 1 3 GLY H . . 4.500 4.487 4.482 4.503 0.003 7 0 "[ . 1 . 2]" 1
27 1 3 GLY H 1 4 PHE H . . 2.800 2.510 2.504 2.518 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLY QA 1 4 PHE H . . 3.500 2.845 2.842 2.846 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLY QA 1 5 PHE H . . 4.400 4.373 4.367 4.389 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLY QA 1 6 LYS H . . 3.600 3.632 3.625 3.638 0.038 4 0 "[ . 1 . 2]" 1
31 1 3 GLY QA 1 7 ARG H . . 4.200 3.914 3.903 3.940 . 0 0 "[ . 1 . 2]" 1
32 1 4 PHE H 1 4 PHE QB . . 3.000 2.180 2.179 2.181 . 0 0 "[ . 1 . 2]" 1
33 1 4 PHE H 1 5 PHE H . . 2.800 2.400 2.396 2.404 . 0 0 "[ . 1 . 2]" 1
34 1 4 PHE H 1 6 LYS H . . 4.200 3.490 3.448 3.504 . 0 0 "[ . 1 . 2]" 1
35 1 4 PHE HA 1 5 PHE H . . 3.500 3.548 3.547 3.548 0.048 1 0 "[ . 1 . 2]" 1
36 1 4 PHE HA 1 6 LYS H . . 4.400 4.375 4.353 4.388 . 0 0 "[ . 1 . 2]" 1
37 1 4 PHE HA 1 7 ARG H . . 3.800 3.932 3.922 3.947 0.147 7 0 "[ . 1 . 2]" 1
38 1 4 PHE HA 1 8 GLN H . . 4.300 4.452 4.444 4.473 0.173 7 0 "[ . 1 . 2]" 1
39 1 4 PHE QB 1 5 PHE H . . 4.500 3.108 3.094 3.114 . 0 0 "[ . 1 . 2]" 1
40 1 4 PHE QB 1 5 PHE QE . . 5.100 5.220 5.194 5.226 0.126 6 0 "[ . 1 . 2]" 1
41 1 4 PHE QB 1 6 LYS H . . 4.600 4.796 4.761 4.806 0.206 18 0 "[ . 1 . 2]" 1
42 1 4 PHE QD 1 5 PHE QD . . 4.500 2.139 2.103 2.146 . 0 0 "[ . 1 . 2]" 1
43 1 4 PHE QD 1 5 PHE QE . . 4.500 3.859 3.829 3.869 . 0 0 "[ . 1 . 2]" 1
44 1 4 PHE QD 1 8 GLN QB . . 4.500 3.684 3.660 3.796 . 0 0 "[ . 1 . 2]" 1
45 1 4 PHE QE 1 5 PHE QD . . 4.500 2.637 2.614 2.675 . 0 0 "[ . 1 . 2]" 1
46 1 4 PHE QE 1 5 PHE QE . . 4.500 4.558 4.528 4.572 0.072 8 0 "[ . 1 . 2]" 1
47 1 4 PHE QE 1 8 GLN QB . . 4.000 4.040 4.037 4.046 0.046 7 0 "[ . 1 . 2]" 1
48 1 5 PHE H 1 5 PHE QB . . 3.500 2.627 2.623 2.632 . 0 0 "[ . 1 . 2]" 1
49 1 5 PHE H 1 6 LYS H . . 2.800 2.359 2.340 2.365 . 0 0 "[ . 1 . 2]" 1
50 1 5 PHE H 1 7 ARG H . . 4.200 4.120 4.094 4.136 . 0 0 "[ . 1 . 2]" 1
51 1 5 PHE HA 1 6 LYS H . . 3.500 3.468 3.456 3.471 . 0 0 "[ . 1 . 2]" 1
52 1 5 PHE HA 1 7 ARG H . . 4.400 4.169 4.101 4.182 . 0 0 "[ . 1 . 2]" 1
53 1 5 PHE HA 1 8 GLN H . . 3.400 3.203 3.170 3.208 . 0 0 "[ . 1 . 2]" 1
54 1 5 PHE HA 1 9 TYR H . . 4.200 3.774 3.625 3.804 . 0 0 "[ . 1 . 2]" 1
55 1 5 PHE QB 1 6 LYS H . . 4.000 3.572 3.563 3.597 . 0 0 "[ . 1 . 2]" 1
56 1 5 PHE QD 1 6 LYS QG . . 5.000 3.902 3.308 4.730 . 0 0 "[ . 1 . 2]" 1
57 1 5 PHE QD 1 9 TYR QD . . 5.000 3.471 2.989 3.527 . 0 0 "[ . 1 . 2]" 1
58 1 5 PHE QE 1 6 LYS QG . . 5.000 3.405 2.777 4.284 . 0 0 "[ . 1 . 2]" 1
59 1 5 PHE QE 1 9 TYR QB . . 5.200 5.341 5.334 5.348 0.148 4 0 "[ . 1 . 2]" 1
60 1 5 PHE QE 1 9 TYR QD . . 5.000 4.970 4.643 5.013 0.013 11 0 "[ . 1 . 2]" 1
61 1 6 LYS H 1 6 LYS QD . . 4.500 3.407 3.213 3.521 . 0 0 "[ . 1 . 2]" 1
62 1 6 LYS H 1 6 LYS QG . . 4.500 3.103 2.376 3.984 . 0 0 "[ . 1 . 2]" 1
63 1 6 LYS H 1 7 ARG H . . 2.800 2.601 2.568 2.607 . 0 0 "[ . 1 . 2]" 1
64 1 6 LYS H 1 8 GLN H . . 4.200 3.919 3.890 3.929 . 0 0 "[ . 1 . 2]" 1
65 1 6 LYS HA 1 7 ARG H . . 3.500 3.519 3.508 3.521 0.021 4 0 "[ . 1 . 2]" 1
66 1 6 LYS HA 1 8 GLN H . . 4.400 4.462 4.454 4.467 0.067 12 0 "[ . 1 . 2]" 1
67 1 6 LYS HA 1 9 TYR H . . 3.700 3.679 3.665 3.741 0.041 7 0 "[ . 1 . 2]" 1
68 1 6 LYS HA 1 10 LYS H . . 4.200 4.228 4.213 4.233 0.033 16 0 "[ . 1 . 2]" 1
69 1 6 LYS QD 1 9 TYR QD . . 4.500 4.376 4.204 4.432 . 0 0 "[ . 1 . 2]" 1
70 1 6 LYS QD 1 9 TYR QE . . 5.400 5.446 5.423 5.461 0.061 9 0 "[ . 1 . 2]" 1
71 1 6 LYS QG 1 7 ARG H . . 4.500 4.308 4.182 4.443 . 0 0 "[ . 1 . 2]" 1
72 1 7 ARG H 1 7 ARG QD . . 4.500 4.053 2.635 4.473 . 0 0 "[ . 1 . 2]" 1
73 1 7 ARG H 1 7 ARG QG . . 4.000 3.673 2.150 4.032 0.032 8 0 "[ . 1 . 2]" 1
74 1 7 ARG H 1 8 GLN H . . 2.800 2.351 2.297 2.360 . 0 0 "[ . 1 . 2]" 1
75 1 7 ARG H 1 9 TYR H . . 4.200 3.756 3.748 3.771 . 0 0 "[ . 1 . 2]" 1
76 1 7 ARG HA 1 8 GLN H . . 3.500 3.499 3.493 3.501 0.001 16 0 "[ . 1 . 2]" 1
77 1 7 ARG HA 1 9 TYR H . . 4.400 4.079 4.058 4.206 . 0 0 "[ . 1 . 2]" 1
78 1 7 ARG HA 1 10 LYS H . . 3.400 3.485 3.461 3.491 0.091 18 0 "[ . 1 . 2]" 1
79 1 7 ARG HA 1 11 ASP H . . 4.300 4.298 4.252 4.316 0.016 12 0 "[ . 1 . 2]" 1
80 1 7 ARG QD 1 8 GLN H . . 4.500 4.177 2.944 4.490 . 0 0 "[ . 1 . 2]" 1
81 1 8 GLN H 1 9 TYR H . . 2.800 2.409 2.404 2.413 . 0 0 "[ . 1 . 2]" 1
82 1 8 GLN H 1 10 LYS H . . 4.200 4.014 3.866 4.040 . 0 0 "[ . 1 . 2]" 1
83 1 8 GLN HA 1 9 TYR H . . 3.500 3.449 3.443 3.477 . 0 0 "[ . 1 . 2]" 1
84 1 8 GLN HA 1 10 LYS H . . 4.400 4.357 4.251 4.379 . 0 0 "[ . 1 . 2]" 1
85 1 8 GLN HA 1 11 ASP H . . 3.500 3.540 3.514 3.566 0.066 5 0 "[ . 1 . 2]" 1
86 1 8 GLN HA 1 12 MET H . . 4.400 4.344 4.236 4.416 0.016 11 0 "[ . 1 . 2]" 1
87 1 8 GLN QB 1 9 TYR QD . . 4.500 2.526 2.496 2.727 . 0 0 "[ . 1 . 2]" 1
88 1 8 GLN QB 1 9 TYR QE . . 3.500 3.526 3.512 3.531 0.031 9 0 "[ . 1 . 2]" 1
89 1 9 TYR H 1 9 TYR QB . . 3.500 2.250 2.244 2.301 . 0 0 "[ . 1 . 2]" 1
90 1 9 TYR H 1 10 LYS H . . 2.800 2.351 2.340 2.359 . 0 0 "[ . 1 . 2]" 1
91 1 9 TYR H 1 11 ASP H . . 4.200 3.737 3.681 3.797 . 0 0 "[ . 1 . 2]" 1
92 1 9 TYR HA 1 10 LYS H . . 3.500 3.504 3.477 3.510 0.010 12 0 "[ . 1 . 2]" 1
93 1 9 TYR HA 1 11 ASP H . . 4.400 4.087 4.035 4.136 . 0 0 "[ . 1 . 2]" 1
94 1 9 TYR HA 1 12 MET H . . 3.500 3.530 3.509 3.556 0.056 9 0 "[ . 1 . 2]" 1
95 1 9 TYR HA 1 13 MET H . . 4.900 4.241 4.014 4.438 . 0 0 "[ . 1 . 2]" 1
96 1 9 TYR QB 1 10 LYS H . . 4.000 2.767 2.747 2.858 . 0 0 "[ . 1 . 2]" 1
97 1 10 LYS H 1 10 LYS QD . . 4.500 4.219 3.808 4.435 . 0 0 "[ . 1 . 2]" 1
98 1 10 LYS H 1 10 LYS QG . . 4.500 3.511 2.371 4.040 . 0 0 "[ . 1 . 2]" 1
99 1 10 LYS H 1 11 ASP H . . 2.800 2.424 2.369 2.470 . 0 0 "[ . 1 . 2]" 1
100 1 10 LYS H 1 12 MET H . . 4.200 4.084 3.969 4.188 . 0 0 "[ . 1 . 2]" 1
101 1 10 LYS HA 1 11 ASP H . . 3.500 3.453 3.431 3.474 . 0 0 "[ . 1 . 2]" 1
102 1 10 LYS HA 1 12 MET H . . 4.400 4.307 4.102 4.418 0.018 12 0 "[ . 1 . 2]" 1
103 1 10 LYS HA 1 13 MET H . . 3.500 3.413 3.340 3.535 0.035 10 0 "[ . 1 . 2]" 1
104 1 10 LYS HA 1 14 . H . . 4.800 4.824 4.804 4.845 0.045 5 0 "[ . 1 . 2]" 1
105 1 10 LYS QB 1 11 ASP H . . 5.000 2.973 2.845 3.634 . 0 0 "[ . 1 . 2]" 1
106 1 10 LYS QG 1 11 ASP H . . 5.000 4.130 2.220 4.459 . 0 0 "[ . 1 . 2]" 1
107 1 11 ASP H 1 12 MET H . . 2.800 2.433 2.341 2.537 . 0 0 "[ . 1 . 2]" 1
108 1 11 ASP H 1 13 MET H . . 4.400 3.763 3.632 3.879 . 0 0 "[ . 1 . 2]" 1
109 1 11 ASP HA 1 12 MET H . . 3.500 3.510 3.467 3.535 0.035 9 0 "[ . 1 . 2]" 1
110 1 11 ASP HA 1 13 MET H . . 4.500 4.237 3.965 4.502 0.002 19 0 "[ . 1 . 2]" 1
111 1 11 ASP HA 1 14 . H . . 3.900 3.891 3.607 3.975 0.075 1 0 "[ . 1 . 2]" 1
112 1 11 ASP HA 1 15 GLU H . . 5.200 4.954 4.511 5.136 . 0 0 "[ . 1 . 2]" 1
113 1 12 MET H 1 12 MET QB . . 3.000 2.369 2.094 2.704 . 0 0 "[ . 1 . 2]" 1
114 1 12 MET H 1 12 MET QG . . 3.500 2.819 1.901 3.721 0.221 9 0 "[ . 1 . 2]" 1
115 1 12 MET H 1 13 MET H . . 2.800 2.373 2.254 2.525 . 0 0 "[ . 1 . 2]" 1
116 1 12 MET H 1 14 . H . . 4.200 3.934 3.785 4.190 . 0 0 "[ . 1 . 2]" 1
117 1 12 MET HA 1 13 MET H . . 3.500 3.459 3.377 3.519 0.019 19 0 "[ . 1 . 2]" 1
118 1 12 MET HA 1 14 . H . . 4.400 3.567 3.497 3.744 . 0 0 "[ . 1 . 2]" 1
119 1 12 MET HA 1 15 GLU H . . 3.400 3.251 3.026 3.438 0.038 20 0 "[ . 1 . 2]" 1
120 1 12 MET HA 1 16 GLY H . . 4.200 3.311 3.139 3.526 . 0 0 "[ . 1 . 2]" 1
121 1 12 MET QB 1 24 GLN H . . 5.700 5.581 4.809 5.877 0.177 6 0 "[ . 1 . 2]" 1
122 1 12 MET QG 1 24 GLN H . . 5.700 5.643 4.561 5.833 0.133 9 0 "[ . 1 . 2]" 1
123 1 13 MET H 1 13 MET QB . . 3.000 2.235 2.066 2.434 . 0 0 "[ . 1 . 2]" 1
124 1 13 MET H 1 13 MET QG . . 3.500 2.839 2.287 3.537 0.037 5 0 "[ . 1 . 2]" 1
125 1 13 MET H 1 14 . H . . 2.800 2.534 2.471 2.622 . 0 0 "[ . 1 . 2]" 1
126 1 13 MET H 1 23 PRO QB . . 5.000 6.499 5.721 6.865 1.865 7 20 [******+************-] 1
127 1 13 MET HA 1 14 . H . . 3.500 3.347 3.304 3.452 . 0 0 "[ . 1 . 2]" 1
128 1 13 MET HA 1 15 GLU H . . 4.400 4.423 4.408 4.465 0.065 15 0 "[ . 1 . 2]" 1
129 1 13 MET HA 1 16 GLY H . . 3.600 3.838 3.776 3.890 0.290 5 0 "[ . 1 . 2]" 1
130 1 13 MET QB 1 24 GLN H . . 5.400 4.352 3.542 5.438 0.038 6 0 "[ . 1 . 2]" 1
131 1 13 MET QG 1 24 GLN H . . 5.000 4.756 3.754 5.048 0.048 5 0 "[ . 1 . 2]" 1
132 1 14 . H 1 15 GLU H . . 2.800 2.207 2.156 2.344 . 0 0 "[ . 1 . 2]" 1
133 1 14 . H 1 24 GLN HA . . 5.900 6.233 6.062 6.363 0.463 10 0 "[ . 1 . 2]" 1
134 1 14 . HA 1 15 GLU H . . 3.500 3.511 3.480 3.536 0.036 19 0 "[ . 1 . 2]" 1
135 1 14 . HA 1 16 GLY H . . 4.800 4.783 4.633 4.917 0.117 20 0 "[ . 1 . 2]" 1
136 1 15 GLU H 1 15 GLU QB . . 3.500 2.418 2.186 2.886 . 0 0 "[ . 1 . 2]" 1
137 1 15 GLU H 1 15 GLU QG . . 4.500 2.834 1.905 3.522 . 0 0 "[ . 1 . 2]" 1
138 1 15 GLU H 1 16 GLY H . . 2.800 2.208 2.128 2.298 . 0 0 "[ . 1 . 2]" 1
139 1 15 GLU HA 1 16 GLY H . . 3.500 3.522 3.511 3.529 0.029 14 0 "[ . 1 . 2]" 1
140 1 15 GLU HA 1 17 GLY H . . 5.400 4.119 4.078 4.175 . 0 0 "[ . 1 . 2]" 1
141 1 15 GLU QB 1 16 GLY H . . 5.000 2.845 2.628 3.428 . 0 0 "[ . 1 . 2]" 1
142 1 16 GLY H 1 17 GLY H . . 2.800 2.706 2.652 2.755 . 0 0 "[ . 1 . 2]" 1
143 1 16 GLY QA 1 17 GLY H . . 3.500 2.884 2.859 2.903 . 0 0 "[ . 1 . 2]" 1
144 1 16 GLY QA 1 20 GLY H . . 5.900 6.080 6.024 6.116 0.216 15 0 "[ . 1 . 2]" 1
145 1 20 GLY QA 1 21 ALA H . . 3.500 2.698 2.676 2.740 . 0 0 "[ . 1 . 2]" 1
146 1 21 ALA H 1 22 GLU H . . 4.200 2.581 2.544 2.631 . 0 0 "[ . 1 . 2]" 1
147 1 21 ALA HA 1 22 GLU H . . 3.500 3.571 3.567 3.573 0.073 12 0 "[ . 1 . 2]" 1
148 1 21 ALA MB 1 22 GLU H . . 5.000 2.015 1.931 2.198 . 0 0 "[ . 1 . 2]" 1
149 1 24 GLN H 1 24 GLN QB . . 3.500 2.295 2.128 2.519 . 0 0 "[ . 1 . 2]" 1
150 1 24 GLN H 1 24 GLN QG . . 4.000 3.747 2.959 4.100 0.100 19 0 "[ . 1 . 2]" 1
stop_
save_
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