NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374892 |
1eqx   |
4607 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1eqx
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 144
_Distance_constraint_stats_list.Viol_count 292
_Distance_constraint_stats_list.Viol_total 432.000
_Distance_constraint_stats_list.Viol_max 0.238
_Distance_constraint_stats_list.Viol_rms 0.0214
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0616
_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 ILE 0.539 0.103 24 0 "[ . 1 . 2 ]"
1 2 PRO 0.608 0.098 8 0 "[ . 1 . 2 ]"
1 3 GLU 1.426 0.142 17 0 "[ . 1 . 2 ]"
1 4 SER 1.303 0.142 17 0 "[ . 1 . 2 ]"
1 5 SER 4.312 0.238 14 0 "[ . 1 . 2 ]"
1 6 GLU 1.058 0.098 3 0 "[ . 1 . 2 ]"
1 7 LEU 1.753 0.137 13 0 "[ . 1 . 2 ]"
1 8 THR 6.434 0.238 14 0 "[ . 1 . 2 ]"
1 9 LEU 2.513 0.172 5 0 "[ . 1 . 2 ]"
1 10 GLN 0.976 0.119 11 0 "[ . 1 . 2 ]"
1 11 GLU 2.798 0.172 5 0 "[ . 1 . 2 ]"
1 12 LEU 1.751 0.170 22 0 "[ . 1 . 2 ]"
1 13 LEU 2.250 0.139 1 0 "[ . 1 . 2 ]"
1 14 GLY 3.200 0.153 10 0 "[ . 1 . 2 ]"
1 15 GLU 1.506 0.130 12 0 "[ . 1 . 2 ]"
1 16 GLU 0.599 0.111 3 0 "[ . 1 . 2 ]"
1 17 ARG 0.840 0.153 10 0 "[ . 1 . 2 ]"
1 18 ARG 1.395 0.111 3 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 ILE H1 1 1 ILE HA 3.800 . 4.600 2.579 2.208 2.964 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 ILE H1 1 2 PRO HD2 5.500 . 6.600 4.835 4.376 5.362 . 0 0 "[ . 1 . 2 ]" 1
3 1 1 ILE H1 1 2 PRO HD3 5.000 . 6.000 4.157 3.230 5.027 . 0 0 "[ . 1 . 2 ]" 1
4 1 1 ILE HA 1 2 PRO HD2 3.000 . 3.600 2.604 1.968 3.617 0.017 15 0 "[ . 1 . 2 ]" 1
5 1 1 ILE HA 1 2 PRO HD3 3.000 . 3.600 2.115 1.778 2.733 0.022 3 0 "[ . 1 . 2 ]" 1
6 1 1 ILE HA 1 2 PRO HG3 4.000 . 4.800 4.235 3.896 4.864 0.064 17 0 "[ . 1 . 2 ]" 1
7 1 1 ILE HB 1 2 PRO HD3 4.000 . 4.800 4.057 1.973 4.870 0.070 4 0 "[ . 1 . 2 ]" 1
8 1 1 ILE MD 1 2 PRO HD2 4.000 . 5.900 2.704 1.798 3.900 0.002 5 0 "[ . 1 . 2 ]" 1
9 1 1 ILE MD 1 2 PRO HD3 3.500 . 5.300 3.446 2.568 4.343 . 0 0 "[ . 1 . 2 ]" 1
10 1 1 ILE MD 1 3 GLU H 4.000 . 5.900 3.955 2.545 5.747 . 0 0 "[ . 1 . 2 ]" 1
11 1 1 ILE MD 1 4 SER H 4.500 . 6.500 5.430 3.945 6.603 0.103 24 0 "[ . 1 . 2 ]" 1
12 1 2 PRO HA 1 3 GLU H 2.500 . 3.000 2.475 2.142 2.858 . 0 0 "[ . 1 . 2 ]" 1
13 1 2 PRO HB2 1 4 SER H 4.500 . 5.400 3.975 2.763 5.386 . 0 0 "[ . 1 . 2 ]" 1
14 1 2 PRO HB3 1 3 GLU H 4.000 . 4.800 4.332 3.416 4.708 . 0 0 "[ . 1 . 2 ]" 1
15 1 2 PRO HB3 1 4 SER H 5.000 . 6.000 4.735 3.628 6.098 0.098 8 0 "[ . 1 . 2 ]" 1
16 1 2 PRO HD2 1 3 GLU H 4.500 . 5.500 4.762 3.932 5.533 0.033 8 0 "[ . 1 . 2 ]" 1
17 1 2 PRO HD3 1 3 GLU H 4.800 . 5.800 5.109 4.482 5.770 . 0 0 "[ . 1 . 2 ]" 1
18 1 3 GLU H 1 4 SER H 3.500 . 4.200 3.153 2.441 4.166 . 0 0 "[ . 1 . 2 ]" 1
19 1 3 GLU HA 1 4 SER H 2.800 . 3.400 3.060 2.204 3.542 0.142 17 0 "[ . 1 . 2 ]" 1
20 1 3 GLU HA 1 5 SER H 4.000 . 4.800 4.140 3.012 4.882 0.082 19 0 "[ . 1 . 2 ]" 1
21 1 3 GLU HA 1 6 GLU H 4.500 . 5.400 4.106 3.185 5.467 0.067 7 0 "[ . 1 . 2 ]" 1
22 1 3 GLU HB2 1 4 SER H 4.000 . 4.800 3.502 2.233 4.550 . 0 0 "[ . 1 . 2 ]" 1
23 1 3 GLU HB3 1 4 SER H 4.000 . 4.800 4.035 3.404 4.415 . 0 0 "[ . 1 . 2 ]" 1
24 1 3 GLU QG 1 4 SER H 4.000 . 5.900 4.341 3.761 4.894 . 0 0 "[ . 1 . 2 ]" 1
25 1 4 SER H 1 4 SER HB2 3.500 . 4.200 3.739 3.589 4.041 . 0 0 "[ . 1 . 2 ]" 1
26 1 4 SER H 1 4 SER HB3 3.500 . 4.200 2.866 2.509 3.581 . 0 0 "[ . 1 . 2 ]" 1
27 1 4 SER H 1 5 SER H 3.800 . 4.500 2.797 1.942 4.185 . 0 0 "[ . 1 . 2 ]" 1
28 1 4 SER HA 1 5 SER H 3.500 . 4.200 3.490 2.827 3.580 . 0 0 "[ . 1 . 2 ]" 1
29 1 4 SER HA 1 7 LEU H 4.000 . 4.800 3.658 3.192 4.203 . 0 0 "[ . 1 . 2 ]" 1
30 1 4 SER HA 1 7 LEU HB2 4.000 . 4.800 2.958 2.098 4.092 . 0 0 "[ . 1 . 2 ]" 1
31 1 4 SER HA 1 7 LEU HB3 4.000 . 4.800 3.824 2.600 4.817 0.017 22 0 "[ . 1 . 2 ]" 1
32 1 4 SER HA 1 7 LEU QD 4.000 . 5.900 3.153 2.216 4.464 . 0 0 "[ . 1 . 2 ]" 1
33 1 5 SER H 1 5 SER HA 3.000 . 3.600 2.823 2.779 2.872 . 0 0 "[ . 1 . 2 ]" 1
34 1 5 SER H 1 5 SER HB2 3.500 . 4.200 2.713 2.391 3.594 . 0 0 "[ . 1 . 2 ]" 1
35 1 5 SER H 1 5 SER HB3 3.800 . 4.500 3.045 2.189 3.626 . 0 0 "[ . 1 . 2 ]" 1
36 1 5 SER H 1 6 GLU H 3.500 . 4.200 2.729 2.531 2.893 . 0 0 "[ . 1 . 2 ]" 1
37 1 5 SER H 1 7 LEU H 4.000 . 4.800 4.085 3.713 4.337 . 0 0 "[ . 1 . 2 ]" 1
38 1 5 SER HA 1 6 GLU H 3.000 . 3.600 3.555 3.506 3.583 . 0 0 "[ . 1 . 2 ]" 1
39 1 5 SER HA 1 7 LEU H 4.000 . 4.800 4.472 4.211 4.636 . 0 0 "[ . 1 . 2 ]" 1
40 1 5 SER HA 1 8 THR H 4.000 . 4.800 3.489 3.298 3.635 . 0 0 "[ . 1 . 2 ]" 1
41 1 5 SER HB2 1 6 GLU H 3.800 . 4.500 3.107 2.276 3.922 . 0 0 "[ . 1 . 2 ]" 1
42 1 5 SER HB2 1 8 THR H 4.500 . 5.500 5.569 5.317 5.692 0.192 18 0 "[ . 1 . 2 ]" 1
43 1 5 SER HB3 1 6 GLU H 4.000 . 4.800 3.209 2.301 4.010 . 0 0 "[ . 1 . 2 ]" 1
44 1 5 SER HB3 1 8 THR H 4.500 . 5.400 5.486 5.418 5.638 0.238 14 0 "[ . 1 . 2 ]" 1
45 1 6 GLU H 1 6 GLU HA 3.000 . 3.600 2.813 2.787 2.839 . 0 0 "[ . 1 . 2 ]" 1
46 1 6 GLU H 1 7 LEU H 3.000 . 3.600 2.665 2.558 2.758 . 0 0 "[ . 1 . 2 ]" 1
47 1 6 GLU H 1 8 THR H 5.000 . 6.000 4.201 4.058 4.322 . 0 0 "[ . 1 . 2 ]" 1
48 1 6 GLU H 1 9 LEU QB 4.000 . 5.900 4.800 4.370 5.737 . 0 0 "[ . 1 . 2 ]" 1
49 1 6 GLU HA 1 7 LEU H 3.000 . 3.600 3.526 3.490 3.558 . 0 0 "[ . 1 . 2 ]" 1
50 1 6 GLU HB2 1 7 LEU H 3.000 . 3.600 2.974 2.398 3.698 0.098 3 0 "[ . 1 . 2 ]" 1
51 1 6 GLU HB2 1 7 LEU QD 4.500 . 6.500 4.233 2.098 5.956 . 0 0 "[ . 1 . 2 ]" 1
52 1 6 GLU HB2 1 8 THR H 4.500 . 6.500 5.374 4.895 5.937 . 0 0 "[ . 1 . 2 ]" 1
53 1 6 GLU HB3 1 7 LEU H 3.000 . 3.600 3.204 2.307 3.666 0.066 8 0 "[ . 1 . 2 ]" 1
54 1 6 GLU HB3 1 7 LEU QD 4.500 . 6.500 4.094 2.374 5.207 . 0 0 "[ . 1 . 2 ]" 1
55 1 6 GLU HB3 1 8 THR H 4.500 . 6.500 5.483 4.847 5.855 . 0 0 "[ . 1 . 2 ]" 1
56 1 6 GLU QG 1 7 LEU H 4.000 . 5.900 4.059 3.463 4.653 . 0 0 "[ . 1 . 2 ]" 1
57 1 7 LEU H 1 7 LEU HA 3.000 . 3.600 2.819 2.791 2.847 . 0 0 "[ . 1 . 2 ]" 1
58 1 7 LEU H 1 10 GLN HB3 5.000 . 6.000 5.242 4.703 6.002 0.002 21 0 "[ . 1 . 2 ]" 1
59 1 7 LEU HA 1 8 THR H 3.000 . 3.600 3.582 3.544 3.608 0.008 17 0 "[ . 1 . 2 ]" 1
60 1 7 LEU HA 1 9 LEU H 4.000 . 4.800 4.616 4.342 4.844 0.044 12 0 "[ . 1 . 2 ]" 1
61 1 7 LEU HA 1 10 GLN H 3.500 . 4.200 3.701 3.541 3.879 . 0 0 "[ . 1 . 2 ]" 1
62 1 7 LEU HA 1 10 GLN HB2 3.500 . 4.200 3.784 3.306 4.227 0.027 17 0 "[ . 1 . 2 ]" 1
63 1 7 LEU HA 1 10 GLN HB3 3.500 . 4.200 2.905 2.295 3.474 . 0 0 "[ . 1 . 2 ]" 1
64 1 7 LEU HA 1 10 GLN QG 4.000 . 5.900 4.593 4.016 5.263 . 0 0 "[ . 1 . 2 ]" 1
65 1 7 LEU HA 1 11 GLU H 4.000 . 4.800 4.134 3.778 4.849 0.049 21 0 "[ . 1 . 2 ]" 1
66 1 7 LEU HB2 1 8 THR H 3.000 . 3.600 3.001 2.526 3.737 0.137 13 0 "[ . 1 . 2 ]" 1
67 1 7 LEU HB3 1 8 THR H 3.500 . 4.200 3.143 2.361 3.696 . 0 0 "[ . 1 . 2 ]" 1
68 1 7 LEU QD 1 8 THR H 4.000 . 5.900 3.912 3.381 4.140 . 0 0 "[ . 1 . 2 ]" 1
69 1 7 LEU QD 1 11 GLU H 4.000 . 5.900 4.770 3.589 5.658 . 0 0 "[ . 1 . 2 ]" 1
70 1 8 THR H 1 8 THR HA 3.000 . 3.600 2.842 2.758 2.871 . 0 0 "[ . 1 . 2 ]" 1
71 1 8 THR H 1 8 THR HB 3.000 . 3.600 3.490 2.686 3.665 0.065 5 0 "[ . 1 . 2 ]" 1
72 1 8 THR H 1 9 LEU H 3.000 . 3.600 2.683 2.551 2.978 . 0 0 "[ . 1 . 2 ]" 1
73 1 8 THR H 1 11 GLU HB2 5.500 . 6.600 5.427 4.953 6.407 . 0 0 "[ . 1 . 2 ]" 1
74 1 8 THR H 1 11 GLU HB3 5.500 . 6.600 5.559 4.675 6.665 0.065 17 0 "[ . 1 . 2 ]" 1
75 1 8 THR HA 1 9 LEU H 3.500 . 4.200 3.554 3.516 3.583 . 0 0 "[ . 1 . 2 ]" 1
76 1 8 THR HB 1 9 LEU H 3.000 . 3.600 3.368 2.454 3.675 0.075 13 0 "[ . 1 . 2 ]" 1
77 1 8 THR HB 1 9 LEU QB 4.000 . 5.900 4.768 3.907 5.545 . 0 0 "[ . 1 . 2 ]" 1
78 1 8 THR HB 1 11 GLU H 4.800 . 5.800 5.334 5.133 5.558 . 0 0 "[ . 1 . 2 ]" 1
79 1 8 THR HB 1 12 LEU H 4.000 . 5.000 4.854 4.465 5.170 0.170 22 0 "[ . 1 . 2 ]" 1
80 1 8 THR HB 1 12 LEU QD 4.500 . 6.500 3.357 2.790 5.030 . 0 0 "[ . 1 . 2 ]" 1
81 1 8 THR MG 1 9 LEU H 3.500 . 5.300 3.963 3.649 4.131 . 0 0 "[ . 1 . 2 ]" 1
82 1 8 THR MG 1 11 GLU H 4.000 . 5.900 5.048 4.443 5.324 . 0 0 "[ . 1 . 2 ]" 1
83 1 8 THR MG 1 12 LEU H 4.500 . 6.500 5.071 3.403 5.671 . 0 0 "[ . 1 . 2 ]" 1
84 1 9 LEU H 1 9 LEU HA 3.000 . 3.600 2.812 2.780 2.836 . 0 0 "[ . 1 . 2 ]" 1
85 1 9 LEU HA 1 10 GLN H 3.500 . 4.200 3.554 3.512 3.583 . 0 0 "[ . 1 . 2 ]" 1
86 1 9 LEU QB 1 10 GLN H 3.000 . 4.700 2.477 2.318 3.546 . 0 0 "[ . 1 . 2 ]" 1
87 1 9 LEU QB 1 11 GLU H 4.500 . 6.500 4.687 4.440 5.204 . 0 0 "[ . 1 . 2 ]" 1
88 1 9 LEU QB 1 12 LEU QD 2.500 . 4.200 4.100 3.782 4.239 0.039 4 0 "[ . 1 . 2 ]" 1
89 1 9 LEU QB 1 13 LEU QD 4.000 . 5.900 4.101 2.794 5.162 . 0 0 "[ . 1 . 2 ]" 1
90 1 9 LEU QD 1 10 GLN HA 4.000 . 5.900 4.118 2.621 5.098 . 0 0 "[ . 1 . 2 ]" 1
91 1 9 LEU QD 1 10 GLN HB2 3.500 . 5.300 4.475 2.871 5.031 . 0 0 "[ . 1 . 2 ]" 1
92 1 9 LEU QD 1 10 GLN HB3 3.500 . 5.300 5.284 3.969 5.419 0.119 11 0 "[ . 1 . 2 ]" 1
93 1 9 LEU HG 1 11 GLU H 4.500 . 5.400 5.429 4.975 5.572 0.172 5 0 "[ . 1 . 2 ]" 1
94 1 10 GLN H 1 10 GLN HA 3.000 . 3.600 2.810 2.784 2.833 . 0 0 "[ . 1 . 2 ]" 1
95 1 10 GLN H 1 11 GLU H 3.300 . 4.000 2.701 2.601 2.796 . 0 0 "[ . 1 . 2 ]" 1
96 1 10 GLN H 1 12 LEU H 4.500 . 5.400 4.290 4.116 4.423 . 0 0 "[ . 1 . 2 ]" 1
97 1 10 GLN HA 1 11 GLU H 3.500 . 4.200 3.541 3.509 3.561 . 0 0 "[ . 1 . 2 ]" 1
98 1 10 GLN HA 1 13 LEU H 3.800 . 4.500 3.752 3.405 4.005 . 0 0 "[ . 1 . 2 ]" 1
99 1 10 GLN HB2 1 11 GLU H 3.500 . 4.200 3.885 3.733 4.023 . 0 0 "[ . 1 . 2 ]" 1
100 1 10 GLN QG 1 11 GLU H 4.500 . 6.500 3.656 3.407 4.006 . 0 0 "[ . 1 . 2 ]" 1
101 1 11 GLU H 1 11 GLU HA 2.500 . 3.000 2.838 2.815 2.866 . 0 0 "[ . 1 . 2 ]" 1
102 1 11 GLU H 1 12 LEU H 3.000 . 3.600 2.683 2.576 2.775 . 0 0 "[ . 1 . 2 ]" 1
103 1 11 GLU H 1 13 LEU H 4.300 . 5.200 4.236 4.068 4.449 . 0 0 "[ . 1 . 2 ]" 1
104 1 11 GLU HA 1 12 LEU H 3.500 . 4.200 3.563 3.538 3.590 . 0 0 "[ . 1 . 2 ]" 1
105 1 11 GLU HA 1 14 GLY H 3.500 . 4.200 4.005 3.341 4.338 0.138 24 0 "[ . 1 . 2 ]" 1
106 1 11 GLU HB2 1 12 LEU H 3.500 . 4.200 3.563 2.432 3.888 . 0 0 "[ . 1 . 2 ]" 1
107 1 11 GLU HB2 1 15 GLU H 5.000 . 6.000 5.607 4.999 6.121 0.121 19 0 "[ . 1 . 2 ]" 1
108 1 11 GLU HB3 1 12 LEU H 3.500 . 4.200 2.676 2.366 3.533 . 0 0 "[ . 1 . 2 ]" 1
109 1 11 GLU HG2 1 12 LEU H 4.500 . 5.400 4.038 3.299 5.038 . 0 0 "[ . 1 . 2 ]" 1
110 1 11 GLU HG3 1 12 LEU H 4.300 . 5.200 4.515 3.492 5.286 0.086 17 0 "[ . 1 . 2 ]" 1
111 1 12 LEU H 1 12 LEU HA 3.000 . 3.600 2.811 2.778 2.830 . 0 0 "[ . 1 . 2 ]" 1
112 1 12 LEU H 1 13 LEU H 3.000 . 3.600 2.786 2.673 2.888 . 0 0 "[ . 1 . 2 ]" 1
113 1 12 LEU HA 1 13 LEU H 3.500 . 4.200 3.563 3.493 3.588 . 0 0 "[ . 1 . 2 ]" 1
114 1 12 LEU QB 1 13 LEU H 3.500 . 5.300 2.368 2.118 2.736 . 0 0 "[ . 1 . 2 ]" 1
115 1 12 LEU QD 1 16 GLU QB 3.500 . 5.300 3.866 2.054 5.338 0.038 19 0 "[ . 1 . 2 ]" 1
116 1 12 LEU HG 1 13 LEU H 3.500 . 4.200 4.120 3.010 4.321 0.121 12 0 "[ . 1 . 2 ]" 1
117 1 13 LEU H 1 13 LEU HA 3.000 . 3.600 2.886 2.796 2.951 . 0 0 "[ . 1 . 2 ]" 1
118 1 13 LEU H 1 14 GLY H 2.800 . 3.400 3.000 2.606 3.222 . 0 0 "[ . 1 . 2 ]" 1
119 1 13 LEU H 1 14 GLY QA 4.000 . 5.900 4.439 3.980 4.645 . 0 0 "[ . 1 . 2 ]" 1
120 1 13 LEU H 1 15 GLU H 4.500 . 5.400 4.737 4.187 5.530 0.130 12 0 "[ . 1 . 2 ]" 1
121 1 13 LEU H 1 16 GLU QB 4.500 . 6.500 5.116 4.428 6.429 . 0 0 "[ . 1 . 2 ]" 1
122 1 13 LEU QB 1 14 GLY H 3.500 . 5.300 3.480 2.431 3.987 . 0 0 "[ . 1 . 2 ]" 1
123 1 13 LEU QD 1 14 GLY H 4.000 . 5.900 4.191 3.797 4.392 . 0 0 "[ . 1 . 2 ]" 1
124 1 13 LEU HG 1 14 GLY H 4.000 . 4.900 4.692 3.757 5.039 0.139 1 0 "[ . 1 . 2 ]" 1
125 1 14 GLY H 1 14 GLY QA 2.500 . 4.100 2.386 2.194 2.497 . 0 0 "[ . 1 . 2 ]" 1
126 1 14 GLY H 1 15 GLU H 3.300 . 4.000 2.481 2.065 3.284 . 0 0 "[ . 1 . 2 ]" 1
127 1 14 GLY H 1 16 GLU H 4.000 . 4.800 3.384 2.755 4.408 . 0 0 "[ . 1 . 2 ]" 1
128 1 14 GLY H 1 17 ARG H 3.500 . 4.500 3.712 2.307 4.653 0.153 10 0 "[ . 1 . 2 ]" 1
129 1 14 GLY QA 1 15 GLU H 3.000 . 4.700 2.586 2.179 2.731 . 0 0 "[ . 1 . 2 ]" 1
130 1 14 GLY QA 1 17 ARG H 4.000 . 5.900 3.994 3.400 4.857 . 0 0 "[ . 1 . 2 ]" 1
131 1 15 GLU H 1 15 GLU HA 2.800 . 3.400 2.875 2.787 2.951 . 0 0 "[ . 1 . 2 ]" 1
132 1 15 GLU H 1 16 GLU H 2.800 . 3.400 2.528 2.044 2.919 . 0 0 "[ . 1 . 2 ]" 1
133 1 15 GLU HA 1 18 ARG H 4.000 . 4.800 4.243 3.527 4.898 0.098 24 0 "[ . 1 . 2 ]" 1
134 1 15 GLU HA 1 18 ARG QD 4.000 . 5.900 3.676 2.088 5.315 . 0 0 "[ . 1 . 2 ]" 1
135 1 15 GLU HA 1 18 ARG HG2 3.000 . 3.600 3.056 1.965 3.689 0.089 1 0 "[ . 1 . 2 ]" 1
136 1 15 GLU HA 1 18 ARG HG3 4.000 . 4.800 3.631 2.228 4.899 0.099 14 0 "[ . 1 . 2 ]" 1
137 1 15 GLU QB 1 17 ARG H 4.000 . 5.900 4.703 4.316 5.025 . 0 0 "[ . 1 . 2 ]" 1
138 1 16 GLU H 1 16 GLU HA 2.800 . 3.400 2.847 2.798 2.907 . 0 0 "[ . 1 . 2 ]" 1
139 1 16 GLU H 1 17 ARG H 3.500 . 4.200 2.668 2.304 3.194 . 0 0 "[ . 1 . 2 ]" 1
140 1 16 GLU H 1 18 ARG H 4.000 . 4.800 4.594 3.744 4.911 0.111 3 0 "[ . 1 . 2 ]" 1
141 1 16 GLU HA 1 17 ARG H 3.000 . 3.600 3.461 2.815 3.574 . 0 0 "[ . 1 . 2 ]" 1
142 1 16 GLU QB 1 17 ARG H 4.000 . 5.900 2.799 2.218 3.880 . 0 0 "[ . 1 . 2 ]" 1
143 1 17 ARG H 1 18 ARG H 3.000 . 3.600 2.896 2.118 3.544 . 0 0 "[ . 1 . 2 ]" 1
144 1 18 ARG H 1 18 ARG HA 2.800 . 3.400 2.724 2.265 2.941 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
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