NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561490 |
2m37   |
18948 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m37
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 139
_Distance_constraint_stats_list.Viol_count 814
_Distance_constraint_stats_list.Viol_total 3291.754
_Distance_constraint_stats_list.Viol_max 1.132
_Distance_constraint_stats_list.Viol_rms 0.1592
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0592
_Distance_constraint_stats_list.Viol_average_violations_only 0.2022
_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 32.033 0.728 16 20 [********-******+****]
1 2 LEU 3.456 0.285 6 0 "[ . 1 . 2]"
1 3 SER 9.419 0.385 12 0 "[ . 1 . 2]"
1 4 GLN 12.391 0.427 20 0 "[ . 1 . 2]"
1 5 GLY 14.716 0.427 20 0 "[ . 1 . 2]"
1 6 VAL 7.139 0.369 16 0 "[ . 1 . 2]"
1 7 GLU 7.861 0.369 16 0 "[ . 1 . 2]"
1 8 PRO 31.258 0.627 11 20 [**-*******+*********]
1 9 ASP 8.848 0.382 11 0 "[ . 1 . 2]"
1 10 ILE 48.619 1.132 1 20 [+*******-***********]
1 11 GLY 35.107 1.132 1 20 [+*-*****************]
1 12 GLN 14.642 0.827 9 7 "[* . +1 ** *- *]"
1 13 THR 21.434 0.827 9 20 [**-*****+***********]
1 14 TYR 5.008 0.382 11 0 "[ . 1 . 2]"
1 15 PHE 20.734 0.627 11 20 [**-*******+*********]
1 16 GLU 4.093 0.118 4 0 "[ . 1 . 2]"
1 17 GLU 0.510 0.107 4 0 "[ . 1 . 2]"
1 18 SER 0.851 0.043 11 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 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 GLY CA 1 1 GLY H1 . . 2.090 2.122 2.112 2.127 0.037 19 0 "[ . 1 . 2]" 1
2 1 1 GLY CA 1 9 ASP CG . . 2.420 2.429 2.414 2.461 0.041 3 0 "[ . 1 . 2]" 1
3 1 1 GLY H1 1 1 GLY HA2 . . 2.620 2.709 2.507 2.804 0.184 8 0 "[ . 1 . 2]" 1
4 1 1 GLY H1 1 1 GLY HA3 . . 3.140 2.914 2.857 3.018 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY H1 1 2 LEU H . . 4.500 4.397 4.358 4.470 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY H1 1 9 ASP CG . . 2.060 2.069 2.060 2.074 0.014 8 0 "[ . 1 . 2]" 1
7 1 1 GLY H1 1 9 ASP HB2 . . 2.500 2.473 2.433 2.557 0.057 5 0 "[ . 1 . 2]" 1
8 1 1 GLY H1 1 10 ILE MD . . 4.500 5.130 5.065 5.185 0.685 18 20 [**-**************+**] 1
9 1 1 GLY H1 1 10 ILE QG . . 4.000 4.556 4.407 4.728 0.728 16 14 "[ . **-******+****]" 1
10 1 1 GLY HA2 1 15 PHE HA . . 3.800 2.848 2.558 3.467 . 0 0 "[ . 1 . 2]" 1
11 1 1 GLY HA3 1 15 PHE HA . . 3.000 3.064 2.490 3.367 0.367 19 0 "[ . 1 . 2]" 1
12 1 1 GLY N 1 9 ASP CG . . 1.330 1.354 1.353 1.356 0.026 6 0 "[ . 1 . 2]" 1
13 1 2 LEU H 1 2 LEU HA . . 3.000 3.016 3.010 3.029 0.029 1 0 "[ . 1 . 2]" 1
14 1 2 LEU H 1 2 LEU HB2 . . 2.900 2.624 2.603 2.644 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU H 1 2 LEU HB3 . . 4.000 3.800 3.776 3.825 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU H 1 3 SER H . . 2.500 2.525 2.385 2.785 0.285 6 0 "[ . 1 . 2]" 1
17 1 2 LEU HA 1 2 LEU HB2 . . 3.000 3.073 3.065 3.078 0.078 13 0 "[ . 1 . 2]" 1
18 1 2 LEU HA 1 2 LEU HB3 . . 2.500 2.507 2.481 2.542 0.042 2 0 "[ . 1 . 2]" 1
19 1 2 LEU HA 1 3 SER H . . 3.500 3.043 2.812 3.216 . 0 0 "[ . 1 . 2]" 1
20 1 3 SER H 1 3 SER HA . . 3.000 2.943 2.929 2.954 . 0 0 "[ . 1 . 2]" 1
21 1 3 SER H 1 3 SER HB2 . . 3.000 2.969 2.895 3.122 0.122 16 0 "[ . 1 . 2]" 1
22 1 3 SER H 1 14 TYR H . . 2.800 2.480 2.429 2.546 . 0 0 "[ . 1 . 2]" 1
23 1 3 SER HA 1 3 SER HB2 . . 3.000 3.088 3.077 3.099 0.099 8 0 "[ . 1 . 2]" 1
24 1 3 SER HA 1 3 SER HB3 . . 2.500 2.495 2.401 2.548 0.048 1 0 "[ . 1 . 2]" 1
25 1 3 SER HA 1 4 GLN H . . 2.800 2.800 2.733 2.906 0.106 11 0 "[ . 1 . 2]" 1
26 1 3 SER HB2 1 4 GLN H . . 2.800 3.057 2.840 3.185 0.385 12 0 "[ . 1 . 2]" 1
27 1 3 SER HB2 1 16 GLU HA . . 4.000 2.893 2.630 3.091 . 0 0 "[ . 1 . 2]" 1
28 1 3 SER HB3 1 4 GLN H . . 2.500 2.279 2.253 2.294 . 0 0 "[ . 1 . 2]" 1
29 1 4 GLN H 1 4 GLN HB2 . . 3.700 3.698 3.675 3.712 0.012 5 0 "[ . 1 . 2]" 1
30 1 4 GLN H 1 4 GLN HB3 . . 3.200 3.146 3.020 3.206 0.006 3 0 "[ . 1 . 2]" 1
31 1 4 GLN HA 1 4 GLN HB2 . . 2.800 2.522 2.482 2.542 . 0 0 "[ . 1 . 2]" 1
32 1 4 GLN HA 1 4 GLN HB3 . . 2.800 2.379 2.362 2.413 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLN HA 1 5 GLY H . . 2.500 2.837 2.661 2.927 0.427 20 0 "[ . 1 . 2]" 1
34 1 4 GLN HA 1 14 TYR QB . . 3.500 2.500 2.323 2.907 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLY H 1 5 GLY HA2 . . 2.500 2.899 2.873 2.914 0.414 17 0 "[ . 1 . 2]" 1
36 1 5 GLY H 1 5 GLY HA3 . . 3.000 2.318 2.311 2.326 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLY H 1 14 TYR QB . . 3.000 2.133 2.042 2.209 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLY HA2 1 6 VAL H . . 3.200 3.058 3.028 3.114 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLY HA3 1 6 VAL H . . 2.800 2.254 2.200 2.281 . 0 0 "[ . 1 . 2]" 1
40 1 6 VAL H 1 6 VAL HA . . 3.000 2.948 2.946 2.949 . 0 0 "[ . 1 . 2]" 1
41 1 6 VAL H 1 6 VAL HB . . 4.000 3.784 3.772 3.803 . 0 0 "[ . 1 . 2]" 1
42 1 6 VAL H 1 7 GLU H . . 2.200 2.187 2.163 2.206 0.006 3 0 "[ . 1 . 2]" 1
43 1 6 VAL H 1 14 TYR QB . . 3.500 3.412 3.223 3.641 0.141 1 0 "[ . 1 . 2]" 1
44 1 6 VAL HA 1 6 VAL HB . . 2.500 2.364 2.363 2.365 . 0 0 "[ . 1 . 2]" 1
45 1 6 VAL HA 1 7 GLU H . . 3.800 3.617 3.600 3.640 . 0 0 "[ . 1 . 2]" 1
46 1 6 VAL HB 1 7 GLU H . . 4.000 4.320 4.219 4.369 0.369 16 0 "[ . 1 . 2]" 1
47 1 7 GLU H 1 7 GLU HB2 . . 4.000 3.679 3.655 3.697 . 0 0 "[ . 1 . 2]" 1
48 1 7 GLU H 1 7 GLU HB3 . . 3.200 3.236 3.160 3.349 0.149 4 0 "[ . 1 . 2]" 1
49 1 7 GLU H 1 7 GLU HG2 . . 2.500 2.310 2.277 2.374 . 0 0 "[ . 1 . 2]" 1
50 1 7 GLU H 1 7 GLU HG3 . . 3.500 2.563 2.349 2.703 . 0 0 "[ . 1 . 2]" 1
51 1 7 GLU H 1 14 TYR QB . . 3.500 3.086 2.685 3.436 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLU H 1 15 PHE H . . 4.500 3.625 3.470 3.781 . 0 0 "[ . 1 . 2]" 1
53 1 7 GLU HA 1 7 GLU HB2 . . 2.800 2.526 2.485 2.584 . 0 0 "[ . 1 . 2]" 1
54 1 7 GLU HA 1 7 GLU HB3 . . 2.800 2.309 2.285 2.327 . 0 0 "[ . 1 . 2]" 1
55 1 7 GLU HA 1 7 GLU HG2 . . 4.000 3.790 3.712 3.843 . 0 0 "[ . 1 . 2]" 1
56 1 7 GLU HA 1 7 GLU HG3 . . 4.000 3.836 3.782 3.863 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLU HA 1 8 PRO HD2 . . 2.500 2.315 2.302 2.329 . 0 0 "[ . 1 . 2]" 1
58 1 7 GLU HA 1 8 PRO HD3 . . 2.500 2.525 2.482 2.564 0.064 9 0 "[ . 1 . 2]" 1
59 1 8 PRO HA 1 8 PRO HB3 . . 2.500 2.374 2.367 2.383 . 0 0 "[ . 1 . 2]" 1
60 1 8 PRO HA 1 8 PRO HG2 . . 3.500 3.829 3.825 3.833 0.333 18 0 "[ . 1 . 2]" 1
61 1 8 PRO HA 1 9 ASP H . . 2.400 2.505 2.489 2.514 0.114 18 0 "[ . 1 . 2]" 1
62 1 8 PRO HA 1 14 TYR HA . . 2.800 2.327 2.265 2.392 . 0 0 "[ . 1 . 2]" 1
63 1 8 PRO HA 1 15 PHE H . . 3.500 4.077 4.029 4.127 0.627 11 20 [**-*******+*********] 1
64 1 8 PRO HB2 1 9 ASP H . . 3.200 2.804 2.737 2.867 . 0 0 "[ . 1 . 2]" 1
65 1 8 PRO HB3 1 8 PRO HD3 . . 3.200 2.854 2.842 2.864 . 0 0 "[ . 1 . 2]" 1
66 1 8 PRO HD2 1 8 PRO HG2 . . 2.800 2.383 2.379 2.386 . 0 0 "[ . 1 . 2]" 1
67 1 8 PRO HD2 1 8 PRO HG3 . . 2.500 2.747 2.741 2.754 0.254 3 0 "[ . 1 . 2]" 1
68 1 8 PRO HD3 1 8 PRO HG2 . . 2.800 3.075 3.074 3.078 0.278 20 0 "[ . 1 . 2]" 1
69 1 9 ASP H 1 9 ASP HA . . 3.000 3.006 2.995 3.011 0.011 18 0 "[ . 1 . 2]" 1
70 1 9 ASP H 1 9 ASP HB2 . . 3.200 2.875 2.754 2.935 . 0 0 "[ . 1 . 2]" 1
71 1 9 ASP H 1 9 ASP HB3 . . 3.800 3.827 3.785 3.854 0.054 11 0 "[ . 1 . 2]" 1
72 1 9 ASP H 1 10 ILE H . . 2.500 2.416 2.387 2.475 . 0 0 "[ . 1 . 2]" 1
73 1 9 ASP H 1 14 TYR HA . . 3.200 3.361 3.014 3.582 0.382 11 0 "[ . 1 . 2]" 1
74 1 9 ASP HA 1 9 ASP HB2 . . 3.000 3.043 3.037 3.058 0.058 5 0 "[ . 1 . 2]" 1
75 1 9 ASP HA 1 9 ASP HB3 . . 2.500 2.351 2.339 2.374 . 0 0 "[ . 1 . 2]" 1
76 1 9 ASP HA 1 10 ILE H . . 3.800 3.701 3.693 3.717 . 0 0 "[ . 1 . 2]" 1
77 1 9 ASP HB2 1 10 ILE H . . 3.200 2.304 2.297 2.314 . 0 0 "[ . 1 . 2]" 1
78 1 10 ILE H 1 10 ILE HB . . 3.000 2.971 2.910 3.061 0.061 3 0 "[ . 1 . 2]" 1
79 1 10 ILE H 1 10 ILE QG . . 3.000 3.014 2.933 3.102 0.102 8 0 "[ . 1 . 2]" 1
80 1 10 ILE HA 1 10 ILE HB . . 3.000 3.075 3.070 3.079 0.079 16 0 "[ . 1 . 2]" 1
81 1 10 ILE HA 1 10 ILE QG . . 3.000 2.556 2.502 2.623 . 0 0 "[ . 1 . 2]" 1
82 1 10 ILE HA 1 10 ILE MG . . 3.000 2.398 2.353 2.437 . 0 0 "[ . 1 . 2]" 1
83 1 10 ILE HA 1 11 GLY H . . 2.600 3.727 3.723 3.732 1.132 1 20 [+*******-***********] 1
84 1 10 ILE HB 1 10 ILE MD . . 3.200 2.437 2.420 2.456 . 0 0 "[ . 1 . 2]" 1
85 1 10 ILE HB 1 10 ILE MG . . 2.500 2.186 2.182 2.193 . 0 0 "[ . 1 . 2]" 1
86 1 10 ILE HB 1 11 GLY H . . 3.500 2.319 2.312 2.330 . 0 0 "[ . 1 . 2]" 1
87 1 11 GLY H 1 11 GLY QA . . 2.500 2.272 2.265 2.289 . 0 0 "[ . 1 . 2]" 1
88 1 11 GLY QA 1 12 GLN H . . 2.500 2.310 2.296 2.344 . 0 0 "[ . 1 . 2]" 1
89 1 11 GLY QA 1 13 THR H . . 3.500 4.128 3.957 4.241 0.741 8 19 "[ *-****+************]" 1
90 1 12 GLN H 1 12 GLN HA . . 3.000 3.014 2.993 3.027 0.027 6 0 "[ . 1 . 2]" 1
91 1 12 GLN H 1 12 GLN HG3 . . 4.500 4.294 2.797 4.741 0.241 10 0 "[ . 1 . 2]" 1
92 1 12 GLN H 1 13 THR H . . 2.800 3.242 2.878 3.627 0.827 9 7 "[* . +1 ** *- *]" 1
93 1 12 GLN H 1 13 THR MG . . 4.500 3.554 3.229 4.240 . 0 0 "[ . 1 . 2]" 1
94 1 12 GLN HA 1 12 GLN HG2 . . 3.200 3.020 2.566 3.681 0.481 9 0 "[ . 1 . 2]" 1
95 1 12 GLN HA 1 12 GLN HG3 . . 2.500 2.566 2.438 3.139 0.639 12 1 "[ . 1 + . 2]" 1
96 1 12 GLN HA 1 13 THR H . . 3.200 2.608 2.557 2.708 . 0 0 "[ . 1 . 2]" 1
97 1 13 THR H 1 13 THR HA . . 3.000 2.982 2.968 2.989 . 0 0 "[ . 1 . 2]" 1
98 1 13 THR H 1 13 THR HB . . 3.500 3.323 3.247 3.384 . 0 0 "[ . 1 . 2]" 1
99 1 13 THR H 1 13 THR MG . . 3.500 2.376 2.330 2.445 . 0 0 "[ . 1 . 2]" 1
100 1 13 THR HA 1 14 TYR H . . 2.500 2.471 2.432 2.517 0.017 2 0 "[ . 1 . 2]" 1
101 1 14 TYR H 1 14 TYR HA . . 3.000 2.984 2.971 2.991 . 0 0 "[ . 1 . 2]" 1
102 1 14 TYR H 1 14 TYR QB . . 3.000 2.609 2.567 2.754 . 0 0 "[ . 1 . 2]" 1
103 1 14 TYR HA 1 14 TYR QB . . 2.500 2.446 2.396 2.484 . 0 0 "[ . 1 . 2]" 1
104 1 14 TYR HA 1 15 PHE H . . 2.500 2.412 2.355 2.510 0.010 5 0 "[ . 1 . 2]" 1
105 1 14 TYR QB 1 15 PHE H . . 3.000 2.844 2.496 3.059 0.059 15 0 "[ . 1 . 2]" 1
106 1 15 PHE H 1 15 PHE HB2 . . 2.500 2.504 2.434 2.557 0.057 15 0 "[ . 1 . 2]" 1
107 1 15 PHE H 1 15 PHE HB3 . . 3.500 3.684 3.654 3.700 0.200 15 0 "[ . 1 . 2]" 1
108 1 15 PHE HA 1 15 PHE HB3 . . 2.900 2.552 2.536 2.570 . 0 0 "[ . 1 . 2]" 1
109 1 15 PHE HA 1 16 GLU H . . 2.500 2.501 2.431 2.618 0.118 4 0 "[ . 1 . 2]" 1
110 1 15 PHE HB2 1 16 GLU H . . 4.200 3.699 3.526 3.840 . 0 0 "[ . 1 . 2]" 1
111 1 15 PHE HB3 1 16 GLU H . . 3.000 2.455 2.297 2.626 . 0 0 "[ . 1 . 2]" 1
112 1 16 GLU H 1 16 GLU HA . . 2.900 2.963 2.935 2.981 0.081 9 0 "[ . 1 . 2]" 1
113 1 16 GLU H 1 16 GLU HB2 . . 2.500 2.460 2.304 2.574 0.074 3 0 "[ . 1 . 2]" 1
114 1 16 GLU H 1 16 GLU HB3 . . 3.000 2.693 2.505 3.060 0.060 5 0 "[ . 1 . 2]" 1
115 1 16 GLU HA 1 16 GLU HB2 . . 3.000 2.623 2.521 2.837 . 0 0 "[ . 1 . 2]" 1
116 1 16 GLU HA 1 16 GLU HB3 . . 3.000 3.068 2.993 3.089 0.089 14 0 "[ . 1 . 2]" 1
117 1 16 GLU HA 1 16 GLU QG . . 3.500 2.394 2.292 2.954 . 0 0 "[ . 1 . 2]" 1
118 1 16 GLU HA 1 17 GLU H . . 2.600 2.568 2.404 2.707 0.107 4 0 "[ . 1 . 2]" 1
119 1 17 GLU H 1 17 GLU HA . . 3.000 2.937 2.935 2.939 . 0 0 "[ . 1 . 2]" 1
120 1 17 GLU H 1 17 GLU HB2 . . 3.800 3.688 3.673 3.699 . 0 0 "[ . 1 . 2]" 1
121 1 17 GLU H 1 17 GLU HB3 . . 3.000 2.952 2.912 2.995 . 0 0 "[ . 1 . 2]" 1
122 1 17 GLU H 1 17 GLU HG2 . . 2.500 2.110 1.983 2.206 . 0 0 "[ . 1 . 2]" 1
123 1 17 GLU H 1 17 GLU HG3 . . 3.000 2.859 2.694 2.963 . 0 0 "[ . 1 . 2]" 1
124 1 17 GLU H 1 18 SER H . . 3.000 2.974 2.957 2.992 . 0 0 "[ . 1 . 2]" 1
125 1 17 GLU HA 1 17 GLU HB2 . . 2.800 2.472 2.449 2.491 . 0 0 "[ . 1 . 2]" 1
126 1 17 GLU HA 1 17 GLU HB3 . . 2.800 2.423 2.404 2.446 . 0 0 "[ . 1 . 2]" 1
127 1 17 GLU HA 1 17 GLU HG3 . . 4.000 3.719 3.684 3.776 . 0 0 "[ . 1 . 2]" 1
128 1 17 GLU HA 1 18 SER H . . 2.800 2.796 2.789 2.802 0.002 14 0 "[ . 1 . 2]" 1
129 1 17 GLU HB2 1 18 SER H . . 4.500 4.450 4.438 4.465 . 0 0 "[ . 1 . 2]" 1
130 1 17 GLU HB3 1 17 GLU HG2 . . 2.500 2.388 2.348 2.446 . 0 0 "[ . 1 . 2]" 1
131 1 17 GLU HB3 1 18 SER H . . 4.800 4.634 4.625 4.640 . 0 0 "[ . 1 . 2]" 1
132 1 18 SER H 1 18 SER HA . . 2.800 2.842 2.842 2.843 0.043 11 0 "[ . 1 . 2]" 1
133 1 18 SER H 1 18 SER QB . . 3.500 2.292 2.077 2.727 . 0 0 "[ . 1 . 2]" 1
134 1 18 SER HA 1 19 ARG H . . 2.500 2.333 2.149 2.500 0.000 10 0 "[ . 1 . 2]" 1
135 1 18 SER QB 1 19 ARG H . . 3.500 2.819 2.267 3.463 . 0 0 "[ . 1 . 2]" 1
136 1 19 ARG H 1 19 ARG HA . . 3.000 2.913 2.879 2.939 . 0 0 "[ . 1 . 2]" 1
137 1 19 ARG H 1 19 ARG QB . . 3.500 2.223 2.088 2.396 . 0 0 "[ . 1 . 2]" 1
138 1 19 ARG HA 1 19 ARG HG2 . . 3.000 2.622 2.171 2.998 . 0 0 "[ . 1 . 2]" 1
139 1 19 ARG HA 1 19 ARG HG3 . . 3.000 2.518 2.161 2.889 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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