NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632492 |
6hne   |
34314 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6hne
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 233
_Distance_constraint_stats_list.Viol_count 436
_Distance_constraint_stats_list.Viol_total 636.085
_Distance_constraint_stats_list.Viol_max 0.241
_Distance_constraint_stats_list.Viol_rms 0.0268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.0729
_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 . 2]"
1 2 LEU 5.091 0.215 7 0 "[ . 1 . 2]"
1 3 PHE 2.803 0.159 2 0 "[ . 1 . 2]"
1 4 ASP 1.860 0.110 20 0 "[ . 1 . 2]"
1 5 ILE 5.080 0.215 7 0 "[ . 1 . 2]"
1 6 VAL 3.022 0.211 3 0 "[ . 1 . 2]"
1 7 LYS 8.610 0.241 5 0 "[ . 1 . 2]"
1 8 LYS 5.259 0.241 5 0 "[ . 1 . 2]"
1 9 VAL 9.657 0.167 9 0 "[ . 1 . 2]"
1 10 LEU 2.319 0.092 20 0 "[ . 1 . 2]"
1 11 LYS 2.599 0.141 10 0 "[ . 1 . 2]"
1 12 LEU 1.924 0.123 17 0 "[ . 1 . 2]"
1 13 LEU 7.424 0.172 15 0 "[ . 1 . 2]"
1 14 LYS 5.789 0.172 15 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 QA 1 4 ASP H . . 4.390 3.848 3.741 4.317 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU H 1 2 LEU MD1 . . 5.390 3.469 3.389 4.171 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 2 LEU MD2 . . 5.110 3.587 3.475 4.058 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 3 PHE H . . 3.840 2.695 2.660 2.726 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU H 1 3 PHE QB . . 5.500 4.650 4.402 4.693 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU H 1 4 ASP H . . 5.500 4.473 4.401 4.800 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU H 1 5 ILE H . . 5.500 5.160 5.029 5.510 0.010 3 0 "[ . 1 . 2]" 1
8 1 2 LEU HA 1 2 LEU MD2 . . 3.230 2.031 2.002 2.086 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU HA 1 4 ASP H . . 4.370 3.810 3.637 4.037 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU HA 1 5 ILE H . . 4.190 3.120 3.034 3.526 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU HA 1 5 ILE HB . . 3.800 2.578 2.359 3.587 . 0 0 "[ . 1 . 2]" 1
12 1 2 LEU HA 1 5 ILE HG12 . . 5.430 4.718 4.619 4.989 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU HA 1 6 VAL H . . 4.980 4.164 4.040 4.821 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU HA 1 6 VAL MG2 . . 5.300 4.178 4.053 4.839 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU QB 1 3 PHE QB . . 4.420 4.498 4.102 4.579 0.159 2 0 "[ . 1 . 2]" 1
16 1 2 LEU QB 1 4 ASP H . . 5.190 4.668 4.542 4.855 . 0 0 "[ . 1 . 2]" 1
17 1 2 LEU QB 1 6 VAL H . . 5.080 4.284 4.047 5.291 0.211 3 0 "[ . 1 . 2]" 1
18 1 2 LEU MD1 1 3 PHE H . . 5.480 4.734 3.586 5.161 . 0 0 "[ . 1 . 2]" 1
19 1 2 LEU MD2 1 3 PHE H . . 5.500 4.820 4.461 4.878 . 0 0 "[ . 1 . 2]" 1
20 1 2 LEU MD2 1 4 ASP H . . 5.500 5.346 4.842 5.555 0.055 10 0 "[ . 1 . 2]" 1
21 1 2 LEU MD2 1 5 ILE H . . 4.440 4.420 3.494 4.492 0.052 17 0 "[ . 1 . 2]" 1
22 1 2 LEU MD2 1 6 VAL H . . 4.990 4.804 3.835 5.017 0.027 7 0 "[ . 1 . 2]" 1
23 1 2 LEU HG 1 5 ILE HB . . 5.050 5.160 5.118 5.265 0.215 7 0 "[ . 1 . 2]" 1
24 1 3 PHE H 1 3 PHE QB . . 3.080 2.288 2.190 2.314 . 0 0 "[ . 1 . 2]" 1
25 1 3 PHE H 1 3 PHE QD . . 4.400 2.913 2.720 4.181 . 0 0 "[ . 1 . 2]" 1
26 1 3 PHE H 1 4 ASP H . . 3.410 2.808 2.782 2.843 . 0 0 "[ . 1 . 2]" 1
27 1 3 PHE H 1 4 ASP QB . . 5.290 4.799 4.471 4.865 . 0 0 "[ . 1 . 2]" 1
28 1 3 PHE H 1 5 ILE H . . 4.680 4.120 4.081 4.281 . 0 0 "[ . 1 . 2]" 1
29 1 3 PHE H 1 6 VAL H . . 5.500 4.868 4.727 4.935 . 0 0 "[ . 1 . 2]" 1
30 1 3 PHE H 1 6 VAL HB . . 5.420 5.357 5.171 5.459 0.039 5 0 "[ . 1 . 2]" 1
31 1 3 PHE H 1 6 VAL MG2 . . 5.500 4.693 4.374 4.759 . 0 0 "[ . 1 . 2]" 1
32 1 3 PHE HA 1 3 PHE QD . . 3.870 2.603 2.554 2.660 . 0 0 "[ . 1 . 2]" 1
33 1 3 PHE HA 1 3 PHE QE . . 4.990 4.421 4.356 4.784 . 0 0 "[ . 1 . 2]" 1
34 1 3 PHE HA 1 5 ILE H . . 5.270 3.917 3.631 4.005 . 0 0 "[ . 1 . 2]" 1
35 1 3 PHE HA 1 6 VAL H . . 3.810 3.300 2.847 3.457 . 0 0 "[ . 1 . 2]" 1
36 1 3 PHE HA 1 6 VAL HB . . 3.190 2.762 2.390 2.925 . 0 0 "[ . 1 . 2]" 1
37 1 3 PHE HA 1 6 VAL MG1 . . 4.670 4.143 3.852 4.238 . 0 0 "[ . 1 . 2]" 1
38 1 3 PHE HA 1 6 VAL MG2 . . 3.730 3.173 2.618 3.290 . 0 0 "[ . 1 . 2]" 1
39 1 3 PHE HA 1 7 LYS H . . 4.560 4.322 3.978 4.606 0.046 9 0 "[ . 1 . 2]" 1
40 1 3 PHE QB 1 4 ASP H . . 3.840 3.267 3.029 3.461 . 0 0 "[ . 1 . 2]" 1
41 1 3 PHE QB 1 5 ILE H . . 5.430 4.830 4.708 4.906 . 0 0 "[ . 1 . 2]" 1
42 1 3 PHE QB 1 6 VAL H . . 5.500 5.025 4.722 5.148 . 0 0 "[ . 1 . 2]" 1
43 1 3 PHE QB 1 6 VAL HB . . 4.640 4.514 3.924 4.683 0.043 15 0 "[ . 1 . 2]" 1
44 1 3 PHE QB 1 6 VAL MG2 . . 4.880 4.768 3.926 4.918 0.038 11 0 "[ . 1 . 2]" 1
45 1 3 PHE QB 1 7 LYS H . . 5.500 5.299 4.819 5.550 0.050 13 0 "[ . 1 . 2]" 1
46 1 3 PHE QD 1 6 VAL HB . . 4.540 3.761 2.464 4.139 . 0 0 "[ . 1 . 2]" 1
47 1 3 PHE QD 1 6 VAL MG1 . . 4.710 4.019 2.950 4.303 . 0 0 "[ . 1 . 2]" 1
48 1 3 PHE QD 1 6 VAL MG2 . . 4.780 4.068 3.472 4.241 . 0 0 "[ . 1 . 2]" 1
49 1 3 PHE QE 1 6 VAL MG2 . . 5.070 4.676 4.370 5.108 0.038 7 0 "[ . 1 . 2]" 1
50 1 4 ASP H 1 4 ASP HB2 . . 3.820 2.435 2.331 2.716 . 0 0 "[ . 1 . 2]" 1
51 1 4 ASP H 1 4 ASP QB . . 3.090 2.370 2.263 2.425 . 0 0 "[ . 1 . 2]" 1
52 1 4 ASP H 1 4 ASP HB3 . . 3.820 3.523 2.487 3.669 . 0 0 "[ . 1 . 2]" 1
53 1 4 ASP H 1 5 ILE H . . 2.900 2.299 1.972 2.643 . 0 0 "[ . 1 . 2]" 1
54 1 4 ASP H 1 5 ILE HA . . 5.500 4.989 4.708 5.295 . 0 0 "[ . 1 . 2]" 1
55 1 4 ASP H 1 5 ILE HB . . 5.220 4.383 4.049 4.870 . 0 0 "[ . 1 . 2]" 1
56 1 4 ASP H 1 5 ILE MD . . 5.500 4.964 4.702 5.432 . 0 0 "[ . 1 . 2]" 1
57 1 4 ASP H 1 5 ILE HG13 . . 5.070 3.970 3.698 4.396 . 0 0 "[ . 1 . 2]" 1
58 1 4 ASP H 1 6 VAL H . . 4.520 3.935 3.657 4.160 . 0 0 "[ . 1 . 2]" 1
59 1 4 ASP H 1 6 VAL MG2 . . 5.500 5.031 4.868 5.229 . 0 0 "[ . 1 . 2]" 1
60 1 4 ASP H 1 7 LYS H . . 4.930 4.683 4.507 4.828 . 0 0 "[ . 1 . 2]" 1
61 1 4 ASP HA 1 6 VAL H . . 5.370 4.314 4.113 4.469 . 0 0 "[ . 1 . 2]" 1
62 1 4 ASP HA 1 7 LYS H . . 4.120 3.251 3.082 3.431 . 0 0 "[ . 1 . 2]" 1
63 1 4 ASP HA 1 7 LYS HB3 . . 4.180 3.784 2.633 4.263 0.083 9 0 "[ . 1 . 2]" 1
64 1 4 ASP HA 1 7 LYS HG3 . . 5.230 3.788 2.614 5.234 0.004 1 0 "[ . 1 . 2]" 1
65 1 4 ASP HA 1 8 LYS H . . 4.630 4.656 4.205 4.740 0.110 20 0 "[ . 1 . 2]" 1
66 1 4 ASP QB 1 5 ILE H . . 3.370 3.142 2.810 3.303 . 0 0 "[ . 1 . 2]" 1
67 1 4 ASP QB 1 6 VAL H . . 5.340 4.971 4.845 5.026 . 0 0 "[ . 1 . 2]" 1
68 1 4 ASP HB2 1 5 ILE H . . 4.050 3.385 3.179 4.007 . 0 0 "[ . 1 . 2]" 1
69 1 5 ILE H 1 5 ILE HB . . 3.060 2.333 2.309 2.430 . 0 0 "[ . 1 . 2]" 1
70 1 5 ILE H 1 5 ILE MD . . 4.500 3.728 3.640 3.900 . 0 0 "[ . 1 . 2]" 1
71 1 5 ILE H 1 5 ILE HG12 . . 3.880 3.711 3.570 3.773 . 0 0 "[ . 1 . 2]" 1
72 1 5 ILE H 1 5 ILE HG13 . . 3.410 2.509 2.402 2.671 . 0 0 "[ . 1 . 2]" 1
73 1 5 ILE H 1 5 ILE MG . . 3.950 3.725 3.715 3.766 . 0 0 "[ . 1 . 2]" 1
74 1 5 ILE H 1 6 VAL H . . 3.210 2.357 2.253 2.476 . 0 0 "[ . 1 . 2]" 1
75 1 5 ILE H 1 6 VAL HA . . 5.340 5.054 4.961 5.161 . 0 0 "[ . 1 . 2]" 1
76 1 5 ILE H 1 6 VAL MG2 . . 4.720 3.982 3.818 4.142 . 0 0 "[ . 1 . 2]" 1
77 1 5 ILE H 1 7 LYS H . . 4.400 3.690 3.587 3.793 . 0 0 "[ . 1 . 2]" 1
78 1 5 ILE HA 1 5 ILE MD . . 4.080 3.782 3.744 3.794 . 0 0 "[ . 1 . 2]" 1
79 1 5 ILE HA 1 5 ILE HG12 . . 3.550 2.391 2.330 2.410 . 0 0 "[ . 1 . 2]" 1
80 1 5 ILE HA 1 5 ILE HG13 . . 3.580 2.906 2.851 3.065 . 0 0 "[ . 1 . 2]" 1
81 1 5 ILE HA 1 5 ILE MG . . 3.310 2.484 2.416 2.511 . 0 0 "[ . 1 . 2]" 1
82 1 5 ILE HA 1 7 LYS H . . 5.130 3.968 3.843 4.175 . 0 0 "[ . 1 . 2]" 1
83 1 5 ILE HA 1 8 LYS H . . 3.890 3.186 3.055 3.324 . 0 0 "[ . 1 . 2]" 1
84 1 5 ILE HA 1 8 LYS QB . . 3.440 2.905 2.646 3.147 . 0 0 "[ . 1 . 2]" 1
85 1 5 ILE HA 1 9 VAL H . . 4.590 4.699 4.644 4.757 0.167 9 0 "[ . 1 . 2]" 1
86 1 5 ILE HA 1 9 VAL MG2 . . 4.610 4.312 4.225 4.405 . 0 0 "[ . 1 . 2]" 1
87 1 5 ILE HB 1 5 ILE MD . . 3.420 2.417 2.397 2.455 . 0 0 "[ . 1 . 2]" 1
88 1 5 ILE HB 1 6 VAL H . . 3.010 2.836 2.720 2.950 . 0 0 "[ . 1 . 2]" 1
89 1 5 ILE HG13 1 6 VAL H . . 5.140 4.443 4.301 4.514 . 0 0 "[ . 1 . 2]" 1
90 1 5 ILE MG 1 6 VAL H . . 3.480 3.440 3.358 3.487 0.007 17 0 "[ . 1 . 2]" 1
91 1 5 ILE MG 1 8 LYS H . . 4.850 4.327 4.208 4.525 . 0 0 "[ . 1 . 2]" 1
92 1 6 VAL H 1 6 VAL HB . . 3.310 2.349 2.300 2.425 . 0 0 "[ . 1 . 2]" 1
93 1 6 VAL H 1 6 VAL MG1 . . 4.350 3.729 3.710 3.754 . 0 0 "[ . 1 . 2]" 1
94 1 6 VAL H 1 6 VAL MG2 . . 3.140 2.248 2.145 2.308 . 0 0 "[ . 1 . 2]" 1
95 1 6 VAL H 1 7 LYS HB2 . . 4.870 4.635 4.413 4.809 . 0 0 "[ . 1 . 2]" 1
96 1 6 VAL H 1 8 LYS H . . 4.540 4.151 4.027 4.219 . 0 0 "[ . 1 . 2]" 1
97 1 6 VAL HA 1 6 VAL MG1 . . 3.150 2.478 2.437 2.509 . 0 0 "[ . 1 . 2]" 1
98 1 6 VAL HA 1 6 VAL MG2 . . 3.150 2.318 2.290 2.351 . 0 0 "[ . 1 . 2]" 1
99 1 6 VAL HA 1 8 LYS H . . 4.770 4.126 3.920 4.259 . 0 0 "[ . 1 . 2]" 1
100 1 6 VAL HA 1 9 VAL H . . 3.960 3.167 2.948 3.406 . 0 0 "[ . 1 . 2]" 1
101 1 6 VAL HA 1 9 VAL HB . . 3.370 2.654 2.432 3.101 . 0 0 "[ . 1 . 2]" 1
102 1 6 VAL HA 1 9 VAL MG2 . . 3.550 2.911 2.614 3.250 . 0 0 "[ . 1 . 2]" 1
103 1 6 VAL HA 1 10 LEU H . . 4.480 3.975 3.880 4.132 . 0 0 "[ . 1 . 2]" 1
104 1 6 VAL HA 1 10 LEU HB3 . . 4.910 4.943 4.909 4.977 0.067 14 0 "[ . 1 . 2]" 1
105 1 6 VAL HA 1 10 LEU MD2 . . 5.500 4.592 4.517 4.683 . 0 0 "[ . 1 . 2]" 1
106 1 6 VAL HB 1 7 LYS H . . 3.310 2.907 2.758 2.987 . 0 0 "[ . 1 . 2]" 1
107 1 6 VAL MG1 1 7 LYS HA . . 4.270 3.496 3.429 3.582 . 0 0 "[ . 1 . 2]" 1
108 1 6 VAL MG1 1 10 LEU H . . 4.390 3.549 3.435 3.654 . 0 0 "[ . 1 . 2]" 1
109 1 6 VAL MG1 1 11 LYS H . . 5.500 5.564 5.539 5.586 0.086 2 0 "[ . 1 . 2]" 1
110 1 6 VAL MG2 1 7 LYS H . . 4.110 4.044 3.964 4.080 . 0 0 "[ . 1 . 2]" 1
111 1 6 VAL MG2 1 7 LYS HA . . 5.500 5.499 5.460 5.522 0.022 13 0 "[ . 1 . 2]" 1
112 1 7 LYS H 1 7 LYS QE . . 5.500 4.246 3.380 5.078 . 0 0 "[ . 1 . 2]" 1
113 1 7 LYS H 1 7 LYS HG2 . . 4.210 3.931 3.566 4.413 0.203 1 0 "[ . 1 . 2]" 1
114 1 7 LYS H 1 7 LYS HG3 . . 4.430 3.025 2.374 4.425 . 0 0 "[ . 1 . 2]" 1
115 1 7 LYS H 1 8 LYS H . . 3.450 2.619 2.550 2.674 . 0 0 "[ . 1 . 2]" 1
116 1 7 LYS H 1 9 VAL H . . 4.640 3.965 3.912 4.062 . 0 0 "[ . 1 . 2]" 1
117 1 7 LYS H 1 10 LEU MD2 . . 5.300 3.893 3.762 3.951 . 0 0 "[ . 1 . 2]" 1
118 1 7 LYS HA 1 7 LYS HB2 . . 3.000 2.894 2.485 3.043 0.043 9 0 "[ . 1 . 2]" 1
119 1 7 LYS HA 1 7 LYS HG2 . . 4.000 2.576 2.298 3.036 . 0 0 "[ . 1 . 2]" 1
120 1 7 LYS HA 1 7 LYS HG3 . . 3.670 2.709 2.443 2.993 . 0 0 "[ . 1 . 2]" 1
121 1 7 LYS HA 1 9 VAL H . . 5.500 4.003 3.865 4.232 . 0 0 "[ . 1 . 2]" 1
122 1 7 LYS HA 1 9 VAL MG2 . . 5.500 5.632 5.584 5.651 0.151 6 0 "[ . 1 . 2]" 1
123 1 7 LYS HA 1 10 LEU H . . 4.110 3.366 3.225 3.547 . 0 0 "[ . 1 . 2]" 1
124 1 7 LYS HA 1 10 LEU HB2 . . 4.900 4.839 4.713 4.916 0.016 20 0 "[ . 1 . 2]" 1
125 1 7 LYS HA 1 10 LEU HG . . 3.710 2.301 2.166 2.512 . 0 0 "[ . 1 . 2]" 1
126 1 7 LYS HA 1 11 LYS H . . 4.650 4.099 3.835 4.509 . 0 0 "[ . 1 . 2]" 1
127 1 7 LYS HB3 1 8 LYS H . . 3.420 3.466 2.977 3.661 0.241 5 0 "[ . 1 . 2]" 1
128 1 7 LYS HG2 1 8 LYS H . . 5.290 4.899 4.136 5.258 . 0 0 "[ . 1 . 2]" 1
129 1 7 LYS HG2 1 10 LEU MD2 . . 3.680 2.828 2.278 3.770 0.090 14 0 "[ . 1 . 2]" 1
130 1 7 LYS HG3 1 8 LYS H . . 5.330 4.737 4.513 5.030 . 0 0 "[ . 1 . 2]" 1
131 1 8 LYS H 1 8 LYS QB . . 3.010 2.275 2.199 2.516 . 0 0 "[ . 1 . 2]" 1
132 1 8 LYS H 1 8 LYS HG2 . . 4.740 4.155 2.075 4.598 . 0 0 "[ . 1 . 2]" 1
133 1 8 LYS H 1 8 LYS QG . . 3.980 3.533 2.062 4.005 0.025 10 0 "[ . 1 . 2]" 1
134 1 8 LYS H 1 8 LYS HG3 . . 4.740 3.984 2.171 4.539 . 0 0 "[ . 1 . 2]" 1
135 1 8 LYS H 1 9 VAL H . . 3.240 2.517 2.398 2.620 . 0 0 "[ . 1 . 2]" 1
136 1 8 LYS H 1 9 VAL HA . . 5.340 5.178 5.071 5.264 . 0 0 "[ . 1 . 2]" 1
137 1 8 LYS H 1 9 VAL HB . . 5.070 4.768 4.624 4.963 . 0 0 "[ . 1 . 2]" 1
138 1 8 LYS H 1 9 VAL MG2 . . 4.790 3.823 3.703 3.898 . 0 0 "[ . 1 . 2]" 1
139 1 8 LYS H 1 10 LEU H . . 4.820 4.254 4.154 4.323 . 0 0 "[ . 1 . 2]" 1
140 1 8 LYS H 1 11 LYS H . . 4.870 4.919 4.863 5.011 0.141 10 0 "[ . 1 . 2]" 1
141 1 8 LYS QB 1 9 VAL H . . 3.360 2.928 2.765 3.049 . 0 0 "[ . 1 . 2]" 1
142 1 8 LYS QB 1 9 VAL MG2 . . 4.300 3.017 2.877 3.110 . 0 0 "[ . 1 . 2]" 1
143 1 8 LYS QG 1 9 VAL H . . 5.110 3.941 3.752 4.246 . 0 0 "[ . 1 . 2]" 1
144 1 9 VAL H 1 9 VAL HB . . 3.040 2.461 2.408 2.540 . 0 0 "[ . 1 . 2]" 1
145 1 9 VAL H 1 9 VAL MG1 . . 3.850 3.779 3.757 3.819 . 0 0 "[ . 1 . 2]" 1
146 1 9 VAL H 1 9 VAL MG2 . . 3.190 2.264 2.110 2.362 . 0 0 "[ . 1 . 2]" 1
147 1 9 VAL H 1 10 LEU H . . 3.360 2.479 2.365 2.624 . 0 0 "[ . 1 . 2]" 1
148 1 9 VAL H 1 10 LEU HA . . 5.240 5.109 5.009 5.234 . 0 0 "[ . 1 . 2]" 1
149 1 9 VAL H 1 10 LEU MD2 . . 4.540 4.593 4.554 4.632 0.092 20 0 "[ . 1 . 2]" 1
150 1 9 VAL H 1 10 LEU HG . . 4.480 4.215 4.124 4.292 . 0 0 "[ . 1 . 2]" 1
151 1 9 VAL H 1 11 LYS H . . 4.810 3.783 3.711 3.903 . 0 0 "[ . 1 . 2]" 1
152 1 9 VAL HA 1 9 VAL MG1 . . 3.250 2.380 2.335 2.404 . 0 0 "[ . 1 . 2]" 1
153 1 9 VAL HA 1 9 VAL MG2 . . 3.140 2.351 2.318 2.382 . 0 0 "[ . 1 . 2]" 1
154 1 9 VAL HA 1 11 LYS H . . 4.890 4.045 3.941 4.189 . 0 0 "[ . 1 . 2]" 1
155 1 9 VAL HA 1 12 LEU H . . 3.960 3.323 3.218 3.510 . 0 0 "[ . 1 . 2]" 1
156 1 9 VAL HA 1 12 LEU HB2 . . 3.540 2.815 2.685 2.855 . 0 0 "[ . 1 . 2]" 1
157 1 9 VAL HA 1 12 LEU HB3 . . 4.400 4.478 4.364 4.523 0.123 17 0 "[ . 1 . 2]" 1
158 1 9 VAL HA 1 12 LEU HG . . 4.610 3.635 3.483 3.781 . 0 0 "[ . 1 . 2]" 1
159 1 9 VAL HA 1 13 LEU H . . 4.660 4.156 4.082 4.188 . 0 0 "[ . 1 . 2]" 1
160 1 9 VAL HB 1 10 LEU H . . 3.370 2.703 2.634 2.826 . 0 0 "[ . 1 . 2]" 1
161 1 9 VAL HB 1 10 LEU HA . . 5.100 4.338 4.308 4.376 . 0 0 "[ . 1 . 2]" 1
162 1 9 VAL HB 1 10 LEU HB3 . . 4.550 4.164 4.116 4.239 . 0 0 "[ . 1 . 2]" 1
163 1 9 VAL HB 1 10 LEU MD2 . . 5.500 4.861 4.764 5.036 . 0 0 "[ . 1 . 2]" 1
164 1 9 VAL HB 1 11 LYS H . . 5.500 4.877 4.812 5.003 . 0 0 "[ . 1 . 2]" 1
165 1 9 VAL HB 1 13 LEU MD1 . . 5.500 3.950 3.806 4.016 . 0 0 "[ . 1 . 2]" 1
166 1 9 VAL MG1 1 10 LEU H . . 4.590 3.530 3.423 3.700 . 0 0 "[ . 1 . 2]" 1
167 1 9 VAL MG1 1 10 LEU HA . . 3.950 3.455 3.362 3.583 . 0 0 "[ . 1 . 2]" 1
168 1 9 VAL MG1 1 11 LYS H . . 5.000 4.823 4.751 4.940 . 0 0 "[ . 1 . 2]" 1
169 1 9 VAL MG1 1 13 LEU H . . 4.220 3.737 3.637 3.819 . 0 0 "[ . 1 . 2]" 1
170 1 9 VAL MG2 1 10 LEU H . . 4.380 3.912 3.884 3.942 . 0 0 "[ . 1 . 2]" 1
171 1 9 VAL MG2 1 10 LEU HA . . 5.500 5.418 5.403 5.427 . 0 0 "[ . 1 . 2]" 1
172 1 9 VAL MG2 1 10 LEU HB3 . . 5.500 5.492 5.460 5.512 0.012 8 0 "[ . 1 . 2]" 1
173 1 9 VAL MG2 1 11 LYS H . . 5.500 5.155 5.097 5.254 . 0 0 "[ . 1 . 2]" 1
174 1 9 VAL MG2 1 12 LEU H . . 5.500 5.126 5.047 5.275 . 0 0 "[ . 1 . 2]" 1
175 1 9 VAL MG2 1 13 LEU H . . 5.500 5.607 5.578 5.636 0.136 7 0 "[ . 1 . 2]" 1
176 1 9 VAL MG2 1 13 LEU HG . . 5.500 4.914 4.861 4.977 . 0 0 "[ . 1 . 2]" 1
177 1 10 LEU H 1 10 LEU HB2 . . 3.760 3.588 3.568 3.602 . 0 0 "[ . 1 . 2]" 1
178 1 10 LEU H 1 10 LEU HB3 . . 2.980 2.385 2.363 2.406 . 0 0 "[ . 1 . 2]" 1
179 1 10 LEU H 1 10 LEU MD2 . . 4.060 3.156 3.112 3.195 . 0 0 "[ . 1 . 2]" 1
180 1 10 LEU H 1 10 LEU HG . . 3.370 2.428 2.338 2.499 . 0 0 "[ . 1 . 2]" 1
181 1 10 LEU H 1 11 LYS H . . 3.480 2.582 2.566 2.605 . 0 0 "[ . 1 . 2]" 1
182 1 10 LEU H 1 11 LYS QB . . 4.510 4.341 4.264 4.550 0.040 9 0 "[ . 1 . 2]" 1
183 1 10 LEU H 1 12 LEU H . . 5.000 4.027 3.974 4.068 . 0 0 "[ . 1 . 2]" 1
184 1 10 LEU HA 1 10 LEU HB2 . . 3.000 2.364 2.347 2.387 . 0 0 "[ . 1 . 2]" 1
185 1 10 LEU HA 1 10 LEU HB3 . . 3.010 2.513 2.495 2.532 . 0 0 "[ . 1 . 2]" 1
186 1 10 LEU HA 1 10 LEU MD1 . . 3.820 3.583 3.562 3.607 . 0 0 "[ . 1 . 2]" 1
187 1 10 LEU HA 1 13 LEU H . . 3.870 2.978 2.889 3.250 . 0 0 "[ . 1 . 2]" 1
188 1 10 LEU HA 1 13 LEU HB2 . . 3.370 2.256 2.168 2.469 . 0 0 "[ . 1 . 2]" 1
189 1 10 LEU HA 1 13 LEU HB3 . . 4.710 3.940 3.850 4.099 . 0 0 "[ . 1 . 2]" 1
190 1 10 LEU HA 1 13 LEU MD1 . . 4.130 2.795 2.573 2.927 . 0 0 "[ . 1 . 2]" 1
191 1 10 LEU HA 1 14 LYS H . . 4.950 3.701 3.467 4.154 . 0 0 "[ . 1 . 2]" 1
192 1 10 LEU HB2 1 10 LEU MD1 . . 3.420 2.246 2.236 2.258 . 0 0 "[ . 1 . 2]" 1
193 1 10 LEU HB3 1 10 LEU MD2 . . 3.120 2.166 2.156 2.178 . 0 0 "[ . 1 . 2]" 1
194 1 10 LEU MD1 1 12 LEU H . . 5.390 4.608 4.473 4.665 . 0 0 "[ . 1 . 2]" 1
195 1 10 LEU MD1 1 14 LYS H . . 5.210 4.353 4.153 4.732 . 0 0 "[ . 1 . 2]" 1
196 1 11 LYS H 1 12 LEU H . . 3.330 2.551 2.400 2.649 . 0 0 "[ . 1 . 2]" 1
197 1 11 LYS H 1 12 LEU HA . . 5.290 5.221 5.092 5.263 . 0 0 "[ . 1 . 2]" 1
198 1 11 LYS H 1 12 LEU MD1 . . 5.500 5.061 4.910 5.130 . 0 0 "[ . 1 . 2]" 1
199 1 11 LYS H 1 13 LEU H . . 4.760 4.031 3.898 4.156 . 0 0 "[ . 1 . 2]" 1
200 1 11 LYS H 1 14 LYS H . . 4.800 4.780 4.703 4.858 0.058 13 0 "[ . 1 . 2]" 1
201 1 11 LYS HA 1 11 LYS QD . . 4.230 3.218 2.006 4.252 0.022 7 0 "[ . 1 . 2]" 1
202 1 11 LYS HA 1 11 LYS QG . . 3.660 2.634 2.247 3.069 . 0 0 "[ . 1 . 2]" 1
203 1 11 LYS HA 1 14 LYS H . . 4.410 3.780 3.633 3.893 . 0 0 "[ . 1 . 2]" 1
204 1 11 LYS QE 1 11 LYS HG2 . . 3.820 2.643 2.332 3.335 . 0 0 "[ . 1 . 2]" 1
205 1 11 LYS QE 1 11 LYS QG . . 3.260 2.247 2.106 2.372 . 0 0 "[ . 1 . 2]" 1
206 1 11 LYS QG 1 12 LEU H . . 5.340 4.084 3.895 4.538 . 0 0 "[ . 1 . 2]" 1
207 1 12 LEU H 1 12 LEU HB3 . . 3.720 3.626 3.597 3.699 . 0 0 "[ . 1 . 2]" 1
208 1 12 LEU H 1 12 LEU MD1 . . 4.220 3.717 3.644 3.920 . 0 0 "[ . 1 . 2]" 1
209 1 12 LEU H 1 12 LEU HG . . 3.490 2.700 2.622 2.921 . 0 0 "[ . 1 . 2]" 1
210 1 12 LEU H 1 13 LEU H . . 3.320 2.158 1.940 2.230 . 0 0 "[ . 1 . 2]" 1
211 1 12 LEU H 1 13 LEU MD1 . . 5.500 4.931 4.816 4.991 . 0 0 "[ . 1 . 2]" 1
212 1 12 LEU HA 1 12 LEU MD2 . . 3.300 2.033 2.017 2.052 . 0 0 "[ . 1 . 2]" 1
213 1 12 LEU HB2 1 12 LEU MD1 . . 3.340 2.294 2.279 2.316 . 0 0 "[ . 1 . 2]" 1
214 1 12 LEU HB2 1 13 LEU H . . 3.730 2.812 2.779 2.864 . 0 0 "[ . 1 . 2]" 1
215 1 12 LEU HB3 1 12 LEU MD1 . . 3.520 2.406 2.376 2.440 . 0 0 "[ . 1 . 2]" 1
216 1 12 LEU HB3 1 12 LEU MD2 . . 3.150 2.344 2.321 2.363 . 0 0 "[ . 1 . 2]" 1
217 1 12 LEU HB3 1 13 LEU H . . 3.770 3.785 3.757 3.812 0.042 13 0 "[ . 1 . 2]" 1
218 1 12 LEU MD1 1 13 LEU H . . 5.220 4.641 4.612 4.679 . 0 0 "[ . 1 . 2]" 1
219 1 12 LEU HG 1 13 LEU H . . 4.850 4.449 4.376 4.511 . 0 0 "[ . 1 . 2]" 1
220 1 13 LEU H 1 13 LEU HB3 . . 3.760 3.549 3.534 3.574 . 0 0 "[ . 1 . 2]" 1
221 1 13 LEU H 1 13 LEU MD1 . . 4.140 3.615 3.581 3.643 . 0 0 "[ . 1 . 2]" 1
222 1 13 LEU H 1 13 LEU MD2 . . 4.610 3.643 3.592 3.697 . 0 0 "[ . 1 . 2]" 1
223 1 13 LEU H 1 14 LYS H . . 3.360 2.534 2.477 2.625 . 0 0 "[ . 1 . 2]" 1
224 1 13 LEU HA 1 13 LEU MD2 . . 3.090 1.963 1.942 1.975 . 0 0 "[ . 1 . 2]" 1
225 1 13 LEU HB2 1 14 LYS H . . 3.630 2.921 2.747 3.009 . 0 0 "[ . 1 . 2]" 1
226 1 13 LEU HB3 1 14 LYS H . . 3.640 3.752 3.626 3.811 0.171 6 0 "[ . 1 . 2]" 1
227 1 13 LEU MD1 1 14 LYS H . . 5.500 4.776 4.615 4.858 . 0 0 "[ . 1 . 2]" 1
228 1 13 LEU MD2 1 14 LYS HA . . 5.500 5.635 5.602 5.672 0.172 15 0 "[ . 1 . 2]" 1
229 1 14 LYS H 1 14 LYS QB . . 3.190 2.710 2.423 3.244 0.054 15 0 "[ . 1 . 2]" 1
230 1 14 LYS H 1 14 LYS QD . . 4.660 4.349 2.547 4.790 0.130 5 0 "[ . 1 . 2]" 1
231 1 14 LYS H 1 14 LYS QG . . 4.510 3.274 2.435 4.229 . 0 0 "[ . 1 . 2]" 1
232 1 14 LYS HA 1 14 LYS QD . . 4.680 3.425 2.078 4.257 . 0 0 "[ . 1 . 2]" 1
233 1 14 LYS HA 1 14 LYS QG . . 3.740 2.700 2.402 3.357 . 0 0 "[ . 1 . 2]" 1
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