NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637805 |
6dz9   |
30486 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dz9
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 148
_Distance_constraint_stats_list.Viol_count 235
_Distance_constraint_stats_list.Viol_total 178.709
_Distance_constraint_stats_list.Viol_max 0.559
_Distance_constraint_stats_list.Viol_rms 0.0492
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0121
_Distance_constraint_stats_list.Viol_average_violations_only 0.0760
_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]"
1 2 SER 0.082 0.045 6 0 "[ . 1]"
1 3 LYS 0.791 0.244 7 0 "[ . 1]"
1 4 ARG 0.774 0.094 9 0 "[ . 1]"
1 5 PHE 6.160 0.559 10 1 "[ . +]"
1 6 ARG 3.438 0.231 6 0 "[ . 1]"
1 7 DPR 6.920 0.559 10 1 "[ . +]"
1 8 PRO 2.615 0.113 4 0 "[ . 1]"
1 9 ILE 1.086 0.098 10 0 "[ . 1]"
1 10 ILE 2.210 0.193 1 0 "[ . 1]"
1 11 PHE 2.936 0.146 9 0 "[ . 1]"
1 12 ASN 0.712 0.194 8 0 "[ . 1]"
1 13 GLU 0.230 0.048 1 0 "[ . 1]"
1 14 ARG 0.616 0.106 10 0 "[ . 1]"
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 HA2 1 2 SER H 3.500 2.300 4.700 3.221 2.782 3.537 . 0 0 "[ . 1]" 1
2 1 1 GLY HA3 1 2 SER H 3.500 2.300 4.700 3.246 2.873 3.554 . 0 0 "[ . 1]" 1
3 1 2 SER H 1 2 SER HA 3.500 2.300 4.700 2.852 2.318 2.962 . 0 0 "[ . 1]" 1
4 1 2 SER H 1 2 SER QB 3.500 2.300 4.700 2.839 2.540 3.120 . 0 0 "[ . 1]" 1
5 1 2 SER H 1 3 LYS H 4.500 2.900 6.100 4.324 3.962 4.613 . 0 0 "[ . 1]" 1
6 1 2 SER H 1 13 GLU H 3.500 2.300 4.700 3.344 2.661 3.828 . 0 0 "[ . 1]" 1
7 1 2 SER H 1 14 ARG HA 4.500 2.900 6.100 4.298 3.658 4.979 . 0 0 "[ . 1]" 1
8 1 2 SER HA 1 3 LYS H 2.500 . 3.200 2.434 2.155 2.819 . 0 0 "[ . 1]" 1
9 1 2 SER QB 1 3 LYS H 3.500 2.300 4.700 2.827 2.255 3.742 0.045 6 0 "[ . 1]" 1
10 1 2 SER QB 1 13 GLU H 4.500 2.900 6.100 3.772 2.899 5.047 0.001 8 0 "[ . 1]" 1
11 1 3 LYS H 1 3 LYS HA 3.500 2.300 4.700 2.902 2.818 2.961 . 0 0 "[ . 1]" 1
12 1 3 LYS H 1 3 LYS QB 3.500 2.300 4.700 2.843 2.456 3.387 . 0 0 "[ . 1]" 1
13 1 3 LYS H 1 3 LYS QD 4.500 2.900 6.100 4.544 2.892 5.390 0.008 3 0 "[ . 1]" 1
14 1 3 LYS H 1 3 LYS QE 3.500 2.300 4.700 4.371 2.436 4.882 0.182 1 0 "[ . 1]" 1
15 1 3 LYS H 1 3 LYS QG 4.500 2.900 6.100 3.343 2.656 4.395 0.244 7 0 "[ . 1]" 1
16 1 4 ARG H 1 4 ARG HA 3.500 2.300 4.700 2.928 2.845 2.962 . 0 0 "[ . 1]" 1
17 1 4 ARG H 1 4 ARG HB2 3.500 2.300 4.700 2.800 2.500 3.208 . 0 0 "[ . 1]" 1
18 1 4 ARG H 1 4 ARG HB3 3.500 2.300 4.700 3.640 3.132 3.917 . 0 0 "[ . 1]" 1
19 1 4 ARG H 1 4 ARG QD 4.500 2.900 6.100 4.341 3.120 4.939 . 0 0 "[ . 1]" 1
20 1 4 ARG H 1 4 ARG QG 3.500 2.300 4.700 3.630 2.690 4.368 . 0 0 "[ . 1]" 1
21 1 4 ARG HB2 1 11 PHE QB 3.500 2.300 4.700 2.474 2.227 3.477 0.073 2 0 "[ . 1]" 1
22 1 4 ARG HB2 1 11 PHE QD 3.500 2.300 4.700 3.646 3.091 4.745 0.045 1 0 "[ . 1]" 1
23 1 4 ARG HB3 1 11 PHE QD 3.500 2.300 4.700 4.251 3.338 4.738 0.038 2 0 "[ . 1]" 1
24 1 4 ARG HE 1 4 ARG QG 4.500 2.900 6.100 2.991 2.890 3.307 0.010 7 0 "[ . 1]" 1
25 1 4 ARG QG 1 11 PHE QB 3.500 2.300 4.700 3.758 3.284 4.319 . 0 0 "[ . 1]" 1
26 1 4 ARG QG 1 11 PHE QD 3.500 2.300 4.700 4.725 4.672 4.794 0.094 9 0 "[ . 1]" 1
27 1 5 PHE H 1 5 PHE HA 3.500 2.300 4.700 2.950 2.941 2.962 . 0 0 "[ . 1]" 1
28 1 5 PHE H 1 5 PHE HB2 3.500 2.300 4.700 3.013 2.551 3.598 . 0 0 "[ . 1]" 1
29 1 5 PHE H 1 5 PHE HB3 3.500 2.300 4.700 3.691 3.193 3.866 . 0 0 "[ . 1]" 1
30 1 5 PHE H 1 5 PHE QD 3.500 2.300 4.700 3.060 2.613 4.055 . 0 0 "[ . 1]" 1
31 1 5 PHE H 1 6 ARG H 4.500 2.900 6.100 4.424 4.329 4.515 . 0 0 "[ . 1]" 1
32 1 5 PHE HA 1 5 PHE QD 3.500 2.300 4.700 2.928 2.504 3.671 . 0 0 "[ . 1]" 1
33 1 5 PHE HA 1 6 ARG H 2.500 . 3.200 2.235 2.204 2.287 . 0 0 "[ . 1]" 1
34 1 5 PHE HA 1 11 PHE H 3.500 2.300 4.700 2.326 2.154 2.745 0.146 9 0 "[ . 1]" 1
35 1 5 PHE HA 1 11 PHE QD 3.500 2.300 4.700 4.566 4.218 4.731 0.031 9 0 "[ . 1]" 1
36 1 5 PHE HB2 1 5 PHE QD 3.500 2.300 4.700 2.395 2.313 2.549 . 0 0 "[ . 1]" 1
37 1 5 PHE HB2 1 6 ARG H 4.500 2.900 6.100 3.679 3.014 4.238 . 0 0 "[ . 1]" 1
38 1 5 PHE HB2 1 7 DPR HD2 4.500 2.900 6.100 2.833 2.402 4.085 0.498 1 0 "[ . 1]" 1
39 1 5 PHE HB3 1 5 PHE QD 2.500 . 3.200 2.471 2.323 2.663 . 0 0 "[ . 1]" 1
40 1 5 PHE HB3 1 6 ARG H 3.500 2.300 4.700 3.221 2.764 3.850 . 0 0 "[ . 1]" 1
41 1 5 PHE HB3 1 7 DPR HD2 4.500 2.900 6.100 2.994 2.341 4.136 0.559 10 1 "[ . +]" 1
42 1 5 PHE QD 1 6 ARG H 3.500 2.300 4.700 4.236 3.127 4.703 0.003 8 0 "[ . 1]" 1
43 1 5 PHE QD 1 7 DPR HD2 4.500 2.900 6.100 4.017 2.351 4.497 0.549 10 1 "[ . +]" 1
44 1 5 PHE QD 1 10 ILE MD 4.500 2.900 6.100 4.422 2.956 6.064 . 0 0 "[ . 1]" 1
45 1 5 PHE QD 1 10 ILE MG 3.500 2.300 4.700 3.881 2.599 4.775 0.075 1 0 "[ . 1]" 1
46 1 6 ARG H 1 6 ARG HA 3.500 2.300 4.700 2.943 2.935 2.947 . 0 0 "[ . 1]" 1
47 1 6 ARG H 1 6 ARG HB2 4.500 2.900 6.100 2.744 2.707 2.840 0.193 1 0 "[ . 1]" 1
48 1 6 ARG H 1 6 ARG HB3 4.500 2.900 6.100 3.803 3.723 3.891 . 0 0 "[ . 1]" 1
49 1 6 ARG H 1 6 ARG HG2 4.500 2.900 6.100 3.647 3.497 4.055 . 0 0 "[ . 1]" 1
50 1 6 ARG H 1 6 ARG HG3 4.500 2.900 6.100 4.057 3.067 4.653 . 0 0 "[ . 1]" 1
51 1 6 ARG H 1 7 DPR HD2 4.500 2.900 6.100 2.769 2.669 2.890 0.231 6 0 "[ . 1]" 1
52 1 6 ARG H 1 9 ILE H 3.500 2.300 4.700 3.943 3.842 4.185 . 0 0 "[ . 1]" 1
53 1 6 ARG H 1 9 ILE HB 4.500 2.900 6.100 5.092 4.907 5.285 . 0 0 "[ . 1]" 1
54 1 6 ARG H 1 9 ILE MD 4.500 2.900 6.100 4.591 4.450 4.862 . 0 0 "[ . 1]" 1
55 1 6 ARG H 1 10 ILE HA 3.500 2.300 4.700 2.375 2.244 2.476 0.056 1 0 "[ . 1]" 1
56 1 6 ARG H 1 11 PHE QD 3.500 2.300 4.700 4.458 4.118 4.701 0.001 9 0 "[ . 1]" 1
57 1 6 ARG HA 1 7 DPR HB2 4.500 2.900 6.100 5.219 5.185 5.259 . 0 0 "[ . 1]" 1
58 1 6 ARG HA 1 7 DPR HD2 3.500 2.300 4.700 2.611 2.523 2.720 . 0 0 "[ . 1]" 1
59 1 6 ARG HB2 1 11 PHE QD 3.500 2.300 4.700 3.207 2.602 3.590 . 0 0 "[ . 1]" 1
60 1 6 ARG HB3 1 6 ARG HE 4.500 2.900 6.100 3.709 2.887 4.549 0.013 10 0 "[ . 1]" 1
61 1 6 ARG HB3 1 9 ILE MD 4.500 2.900 6.100 3.179 2.871 3.741 0.029 1 0 "[ . 1]" 1
62 1 6 ARG HB3 1 11 PHE QB 4.500 2.900 6.100 5.779 5.187 6.191 0.091 1 0 "[ . 1]" 1
63 1 6 ARG HB3 1 11 PHE QD 3.500 2.300 4.700 4.591 4.045 4.745 0.045 2 0 "[ . 1]" 1
64 1 6 ARG HD2 1 6 ARG HE 3.500 2.300 4.700 2.533 2.305 2.909 . 0 0 "[ . 1]" 1
65 1 6 ARG HD3 1 6 ARG HE 3.500 2.300 4.700 2.645 2.306 2.884 . 0 0 "[ . 1]" 1
66 1 6 ARG HE 1 6 ARG HG2 4.500 2.900 6.100 3.539 2.902 4.075 . 0 0 "[ . 1]" 1
67 1 6 ARG HE 1 6 ARG HG3 4.500 2.900 6.100 3.412 2.915 4.026 . 0 0 "[ . 1]" 1
68 1 6 ARG HG2 1 11 PHE QB 3.500 2.300 4.700 4.157 3.389 4.712 0.012 2 0 "[ . 1]" 1
69 1 7 DPR HA 1 7 DPR HB2 3.500 2.300 4.700 3.002 2.997 3.004 . 0 0 "[ . 1]" 1
70 1 7 DPR HA 1 7 DPR HG2 3.500 2.300 4.700 3.838 3.822 3.864 . 0 0 "[ . 1]" 1
71 1 7 DPR HA 1 8 PRO HD2 3.500 2.300 4.700 2.393 2.315 2.484 . 0 0 "[ . 1]" 1
72 1 7 DPR HA 1 8 PRO HD3 3.500 2.300 4.700 2.384 2.294 2.500 0.006 6 0 "[ . 1]" 1
73 1 7 DPR HA 1 9 ILE H 3.500 2.300 4.700 4.085 4.006 4.276 . 0 0 "[ . 1]" 1
74 1 7 DPR HB2 1 7 DPR HD2 3.500 2.300 4.700 3.279 3.251 3.322 . 0 0 "[ . 1]" 1
75 1 7 DPR HD2 1 7 DPR HG2 3.500 2.300 4.700 2.282 2.279 2.285 0.021 8 0 "[ . 1]" 1
76 1 8 PRO HA 1 8 PRO QB 3.500 2.300 4.700 2.215 2.187 2.244 0.113 4 0 "[ . 1]" 1
77 1 8 PRO HA 1 8 PRO HD2 4.500 2.900 6.100 4.011 3.939 4.091 . 0 0 "[ . 1]" 1
78 1 8 PRO HA 1 8 PRO HD3 4.500 2.900 6.100 3.413 3.366 3.517 . 0 0 "[ . 1]" 1
79 1 8 PRO HA 1 8 PRO QG 4.500 2.900 6.100 3.227 2.946 3.499 . 0 0 "[ . 1]" 1
80 1 8 PRO HA 1 9 ILE H 3.500 2.300 4.700 3.512 3.451 3.545 . 0 0 "[ . 1]" 1
81 1 8 PRO QB 1 8 PRO HD2 3.500 2.300 4.700 3.346 3.138 3.547 . 0 0 "[ . 1]" 1
82 1 8 PRO QB 1 8 PRO HD3 3.500 2.300 4.700 3.218 2.924 3.501 . 0 0 "[ . 1]" 1
83 1 8 PRO QB 1 9 ILE H 4.500 2.900 6.100 3.074 2.845 3.480 0.055 2 0 "[ . 1]" 1
84 1 8 PRO HD2 1 8 PRO QG 3.500 2.300 4.700 2.216 2.207 2.226 0.093 1 0 "[ . 1]" 1
85 1 8 PRO HD2 1 9 ILE H 4.500 2.900 6.100 3.149 2.938 3.295 . 0 0 "[ . 1]" 1
86 1 8 PRO HD3 1 8 PRO QG 3.500 2.300 4.700 2.224 2.192 2.257 0.108 6 0 "[ . 1]" 1
87 1 8 PRO HD3 1 9 ILE H 3.500 2.300 4.700 4.162 4.038 4.266 . 0 0 "[ . 1]" 1
88 1 8 PRO QG 1 9 ILE H 3.500 2.300 4.700 3.364 2.527 3.983 . 0 0 "[ . 1]" 1
89 1 8 PRO QG 1 9 ILE MG 4.500 2.900 6.100 4.152 3.364 4.961 . 0 0 "[ . 1]" 1
90 1 9 ILE H 1 9 ILE HA 3.500 2.300 4.700 2.939 2.923 2.963 . 0 0 "[ . 1]" 1
91 1 9 ILE H 1 9 ILE HB 3.500 2.300 4.700 3.758 3.649 3.823 . 0 0 "[ . 1]" 1
92 1 9 ILE H 1 9 ILE MD 3.500 2.300 4.700 3.787 3.626 3.867 . 0 0 "[ . 1]" 1
93 1 9 ILE H 1 9 ILE HG12 3.500 2.300 4.700 2.877 2.614 3.106 . 0 0 "[ . 1]" 1
94 1 9 ILE H 1 9 ILE MG 4.500 2.900 6.100 3.307 3.183 3.530 . 0 0 "[ . 1]" 1
95 1 9 ILE H 1 10 ILE H 4.500 2.900 6.100 4.400 4.354 4.481 . 0 0 "[ . 1]" 1
96 1 9 ILE HA 1 10 ILE H 2.500 . 3.200 2.242 2.229 2.269 . 0 0 "[ . 1]" 1
97 1 9 ILE HA 1 10 ILE HA 4.500 2.900 6.100 4.382 4.364 4.419 . 0 0 "[ . 1]" 1
98 1 9 ILE HB 1 10 ILE H 4.500 2.900 6.100 2.844 2.802 2.877 0.098 10 0 "[ . 1]" 1
99 1 9 ILE HB 1 11 PHE QD 3.500 2.300 4.700 4.464 3.772 4.749 0.049 1 0 "[ . 1]" 1
100 1 9 ILE MD 1 11 PHE QB 3.500 2.300 4.700 4.722 4.705 4.749 0.049 1 0 "[ . 1]" 1
101 1 9 ILE MD 1 11 PHE QD 3.500 2.300 4.700 2.967 2.539 3.329 . 0 0 "[ . 1]" 1
102 1 9 ILE MG 1 10 ILE H 4.500 2.900 6.100 3.462 3.165 3.629 . 0 0 "[ . 1]" 1
103 1 9 ILE MG 1 11 PHE QD 4.500 2.900 6.100 5.577 5.144 5.763 . 0 0 "[ . 1]" 1
104 1 10 ILE H 1 10 ILE HA 3.500 2.300 4.700 2.943 2.927 2.957 . 0 0 "[ . 1]" 1
105 1 10 ILE H 1 10 ILE HB 3.500 2.300 4.700 3.635 2.911 3.837 . 0 0 "[ . 1]" 1
106 1 10 ILE H 1 10 ILE MD 4.500 2.900 6.100 3.857 3.520 4.547 . 0 0 "[ . 1]" 1
107 1 10 ILE H 1 10 ILE QG 3.500 2.300 4.700 2.400 2.107 4.099 0.193 1 0 "[ . 1]" 1
108 1 10 ILE H 1 10 ILE MG 3.500 2.300 4.700 2.394 2.187 2.717 0.113 9 0 "[ . 1]" 1
109 1 10 ILE H 1 11 PHE H 4.500 2.900 6.100 4.492 4.227 4.581 . 0 0 "[ . 1]" 1
110 1 10 ILE HA 1 11 PHE H 2.500 . 3.200 2.254 2.106 2.357 . 0 0 "[ . 1]" 1
111 1 10 ILE HA 1 11 PHE QB 4.500 2.900 6.100 3.998 3.839 4.224 . 0 0 "[ . 1]" 1
112 1 10 ILE HB 1 11 PHE H 4.500 2.900 6.100 3.074 2.783 4.450 0.117 9 0 "[ . 1]" 1
113 1 10 ILE MD 1 11 PHE H 3.500 2.300 4.700 3.445 2.916 4.527 . 0 0 "[ . 1]" 1
114 1 10 ILE MD 1 11 PHE HA 4.500 2.900 6.100 3.875 3.274 5.436 . 0 0 "[ . 1]" 1
115 1 10 ILE MD 1 11 PHE QB 4.500 2.900 6.100 4.678 4.147 5.820 . 0 0 "[ . 1]" 1
116 1 10 ILE MD 1 13 GLU H 4.500 2.900 6.100 5.728 5.173 6.144 0.044 9 0 "[ . 1]" 1
117 1 10 ILE QG 1 11 PHE H 4.500 2.900 6.100 3.854 2.863 4.408 0.037 7 0 "[ . 1]" 1
118 1 10 ILE MG 1 11 PHE H 4.500 2.900 6.100 4.014 3.859 4.086 . 0 0 "[ . 1]" 1
119 1 11 PHE H 1 11 PHE HA 3.500 2.300 4.700 2.946 2.908 2.961 . 0 0 "[ . 1]" 1
120 1 11 PHE H 1 11 PHE QB 3.500 2.300 4.700 2.320 2.235 2.546 0.065 7 0 "[ . 1]" 1
121 1 11 PHE H 1 11 PHE QD 3.500 2.300 4.700 3.611 3.056 4.253 . 0 0 "[ . 1]" 1
122 1 11 PHE H 1 12 ASN H 3.500 2.300 4.700 4.051 2.544 4.490 . 0 0 "[ . 1]" 1
123 1 11 PHE HA 1 11 PHE QD 3.500 2.300 4.700 2.628 2.336 2.946 . 0 0 "[ . 1]" 1
124 1 11 PHE HA 1 12 ASN H 2.500 . 3.200 2.257 2.140 2.814 . 0 0 "[ . 1]" 1
125 1 11 PHE QB 1 11 PHE QD 2.500 . 3.200 2.159 2.141 2.187 . 0 0 "[ . 1]" 1
126 1 11 PHE QB 1 12 ASN H 3.500 2.300 4.700 3.637 3.214 3.895 . 0 0 "[ . 1]" 1
127 1 11 PHE QB 1 12 ASN HB2 4.500 2.900 6.100 5.724 5.153 6.114 0.014 4 0 "[ . 1]" 1
128 1 11 PHE QB 1 12 ASN HB3 4.500 2.900 6.100 5.481 4.982 6.168 0.068 5 0 "[ . 1]" 1
129 1 11 PHE QD 1 12 ASN H 3.500 2.300 4.700 3.971 3.471 4.792 0.092 9 0 "[ . 1]" 1
130 1 12 ASN H 1 12 ASN HA 4.500 2.900 6.100 2.948 2.938 2.960 . 0 0 "[ . 1]" 1
131 1 12 ASN H 1 12 ASN HB2 3.500 2.300 4.700 3.402 2.613 3.889 . 0 0 "[ . 1]" 1
132 1 12 ASN H 1 12 ASN HB3 3.500 2.300 4.700 3.033 2.298 3.763 0.002 7 0 "[ . 1]" 1
133 1 12 ASN H 1 12 ASN HD22 4.500 2.900 6.100 4.221 2.900 6.141 0.041 8 0 "[ . 1]" 1
134 1 12 ASN HB2 1 12 ASN HD21 4.500 2.900 6.100 3.217 2.732 3.593 0.168 8 0 "[ . 1]" 1
135 1 12 ASN HB2 1 13 GLU H 4.500 2.900 6.100 3.892 2.877 4.656 0.023 9 0 "[ . 1]" 1
136 1 12 ASN HB3 1 12 ASN HD21 4.500 2.900 6.100 3.199 2.706 3.595 0.194 8 0 "[ . 1]" 1
137 1 12 ASN HB3 1 13 GLU H 3.500 2.300 4.700 4.210 3.362 4.584 . 0 0 "[ . 1]" 1
138 1 13 GLU H 1 13 GLU HA 2.500 . 3.200 2.749 2.293 2.961 . 0 0 "[ . 1]" 1
139 1 13 GLU H 1 13 GLU HB2 3.500 2.300 4.700 2.896 2.280 3.737 0.020 4 0 "[ . 1]" 1
140 1 13 GLU H 1 13 GLU HB3 4.500 2.900 6.100 3.455 2.956 4.011 . 0 0 "[ . 1]" 1
141 1 13 GLU H 1 13 GLU HG2 4.500 2.900 6.100 4.420 2.894 5.247 0.006 2 0 "[ . 1]" 1
142 1 13 GLU H 1 13 GLU HG3 4.500 2.900 6.100 4.134 3.028 4.641 . 0 0 "[ . 1]" 1
143 1 13 GLU H 1 14 ARG H 4.500 2.900 6.100 4.479 4.158 4.620 . 0 0 "[ . 1]" 1
144 1 13 GLU HA 1 14 ARG H 3.500 2.300 4.700 2.550 2.252 3.079 0.048 1 0 "[ . 1]" 1
145 1 13 GLU HA 1 14 ARG HA 4.500 2.900 6.100 4.499 4.315 4.945 . 0 0 "[ . 1]" 1
146 1 14 ARG H 1 14 ARG HA 3.500 2.300 4.700 2.595 2.300 2.822 . 0 0 "[ . 1]" 1
147 1 14 ARG H 1 14 ARG QB 3.500 2.300 4.700 2.552 2.194 3.107 0.106 10 0 "[ . 1]" 1
148 1 14 ARG H 1 14 ARG QG 4.500 2.900 6.100 3.443 2.857 4.180 0.043 3 0 "[ . 1]" 1
stop_
save_
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