NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636950 |
6dst   |
30481 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dst
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 334
_Distance_constraint_stats_list.Viol_count 458
_Distance_constraint_stats_list.Viol_total 690.031
_Distance_constraint_stats_list.Viol_max 0.803
_Distance_constraint_stats_list.Viol_rms 0.0337
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0753
_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 2 ILE 0.001 0.001 18 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.200 0.083 16 0 "[ . 1 . 2]"
1 5 VAL 0.335 0.040 16 0 "[ . 1 . 2]"
1 6 LEU 1.916 0.105 15 0 "[ . 1 . 2]"
1 7 LYS 3.901 0.127 13 0 "[ . 1 . 2]"
1 8 VAL 0.802 0.072 15 0 "[ . 1 . 2]"
1 9 LEU 2.595 0.127 13 0 "[ . 1 . 2]"
1 10 THR 0.002 0.002 11 0 "[ . 1 . 2]"
1 11 THR 0.444 0.121 15 0 "[ . 1 . 2]"
1 12 GLY 0.121 0.121 15 0 "[ . 1 . 2]"
1 13 LEU 8.376 0.234 2 0 "[ . 1 . 2]"
1 14 PRO 0.626 0.034 9 0 "[ . 1 . 2]"
1 15 ALA 4.527 0.234 2 0 "[ . 1 . 2]"
1 16 LEU 6.199 0.471 16 0 "[ . 1 . 2]"
1 17 ILE 5.772 0.192 3 0 "[ . 1 . 2]"
1 18 SER 3.949 0.192 3 0 "[ . 1 . 2]"
1 19 TRP 8.572 0.471 16 0 "[ . 1 . 2]"
1 20 ILE 4.256 0.803 16 2 "[ - . 1 .+ 2]"
1 21 LYS 2.192 0.091 3 0 "[ . 1 . 2]"
1 22 ARG 0.278 0.026 13 0 "[ . 1 . 2]"
1 23 LYS 2.926 0.803 16 2 "[ - . 1 .+ 2]"
1 24 ARG 0.274 0.208 14 0 "[ . 1 . 2]"
1 25 GLN 2.666 0.653 19 2 "[ . 1 -. +2]"
1 26 GLN 2.651 0.653 19 2 "[ . 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 22 ARG HA 1 22 ARG HG3 . . 3.990 3.648 3.568 3.676 . 0 0 "[ . 1 . 2]" 1
2 1 13 LEU HB3 1 13 LEU MD2 . . 3.600 2.315 2.207 2.376 . 0 0 "[ . 1 . 2]" 1
3 1 13 LEU HB2 1 14 PRO HD2 . . 4.720 3.940 3.937 3.944 . 0 0 "[ . 1 . 2]" 1
4 1 13 LEU HG 1 14 PRO HD2 . . 4.980 3.489 3.484 3.495 . 0 0 "[ . 1 . 2]" 1
5 1 15 ALA HA 1 16 LEU HA . . 4.940 4.829 4.828 4.831 . 0 0 "[ . 1 . 2]" 1
6 1 7 LYS H 1 9 LEU QD . . 5.500 4.480 4.376 4.767 . 0 0 "[ . 1 . 2]" 1
7 1 5 VAL HB 1 6 LEU MD2 . . 4.600 4.560 4.483 4.599 . 0 0 "[ . 1 . 2]" 1
8 1 6 LEU HA 1 6 LEU MD1 . . 4.500 4.008 3.986 4.019 . 0 0 "[ . 1 . 2]" 1
9 1 6 LEU HA 1 6 LEU MD2 . . 4.710 3.753 3.726 3.775 . 0 0 "[ . 1 . 2]" 1
10 1 6 LEU HB2 1 6 LEU MD1 . . 3.410 2.051 1.953 2.128 . 0 0 "[ . 1 . 2]" 1
11 1 6 LEU MD1 1 7 LYS QD . . 3.550 2.340 2.076 2.453 . 0 0 "[ . 1 . 2]" 1
12 1 6 LEU MD1 1 7 LYS QB . . 4.400 4.150 4.104 4.226 . 0 0 "[ . 1 . 2]" 1
13 1 21 LYS HA 1 21 LYS QD . . 4.340 2.811 1.947 4.000 . 0 0 "[ . 1 . 2]" 1
14 1 25 GLN QB 1 26 GLN HB2 . . 4.850 4.770 4.099 5.503 0.653 19 2 "[ . 1 -. +2]" 1
15 1 14 PRO HG2 1 15 ALA MB . . 4.420 3.256 3.236 3.438 . 0 0 "[ . 1 . 2]" 1
16 1 15 ALA MB 1 18 SER HB2 . . 5.310 4.632 4.588 4.687 . 0 0 "[ . 1 . 2]" 1
17 1 15 ALA MB 1 18 SER HB3 . . 5.250 3.575 3.564 3.603 . 0 0 "[ . 1 . 2]" 1
18 1 14 PRO HB2 1 15 ALA MB . . 4.420 4.278 4.265 4.328 . 0 0 "[ . 1 . 2]" 1
19 1 4 ALA MB 1 6 LEU MD2 . . 5.110 4.933 4.924 4.953 . 0 0 "[ . 1 . 2]" 1
20 1 12 GLY HA2 1 15 ALA MB . . 3.800 2.480 2.270 2.542 . 0 0 "[ . 1 . 2]" 1
21 1 4 ALA MB 1 5 VAL MG1 . . 4.670 4.514 4.468 4.541 . 0 0 "[ . 1 . 2]" 1
22 1 26 GLN HA 1 26 GLN QG . . 3.940 2.474 2.080 3.393 . 0 0 "[ . 1 . 2]" 1
23 1 5 VAL HA 1 8 VAL MG2 . . 3.680 2.176 2.008 2.346 . 0 0 "[ . 1 . 2]" 1
24 1 2 ILE HB 1 2 ILE MD . . 3.710 3.226 3.216 3.230 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLY HA3 1 5 VAL MG1 . . 5.160 4.496 4.408 4.541 . 0 0 "[ . 1 . 2]" 1
26 1 24 ARG HB2 1 25 GLN QB . . 3.710 3.295 3.014 3.634 . 0 0 "[ . 1 . 2]" 1
27 1 24 ARG HB2 1 25 GLN QG . . 4.880 4.369 3.469 4.883 0.003 1 0 "[ . 1 . 2]" 1
28 1 6 LEU HA 1 9 LEU HG . . 4.710 2.681 1.974 4.815 0.105 15 0 "[ . 1 . 2]" 1
29 1 5 VAL MG2 1 6 LEU HA . . 4.250 3.768 3.690 3.888 . 0 0 "[ . 1 . 2]" 1
30 1 5 VAL MG1 1 6 LEU HA . . 4.380 3.267 3.245 3.306 . 0 0 "[ . 1 . 2]" 1
31 1 17 ILE HB 1 21 LYS QE . . 4.820 3.300 1.983 4.381 . 0 0 "[ . 1 . 2]" 1
32 1 22 ARG HG2 1 23 LYS H . . 4.830 3.182 3.090 3.693 . 0 0 "[ . 1 . 2]" 1
33 1 23 LYS HB3 1 24 ARG QG . . 3.750 2.540 2.336 3.069 . 0 0 "[ . 1 . 2]" 1
34 1 23 LYS HG2 1 24 ARG QG . . 4.100 3.227 2.536 4.308 0.208 14 0 "[ . 1 . 2]" 1
35 1 7 LYS HA 1 7 LYS QD . . 4.180 3.269 3.240 3.292 . 0 0 "[ . 1 . 2]" 1
36 1 16 LEU QD 1 17 ILE MG . . 2.400 1.831 1.809 1.853 . 0 0 "[ . 1 . 2]" 1
37 1 5 VAL HA 1 9 LEU QD . . 4.160 3.833 3.273 4.022 . 0 0 "[ . 1 . 2]" 1
38 1 5 VAL HA 1 5 VAL MG2 . . 3.620 2.273 2.185 2.361 . 0 0 "[ . 1 . 2]" 1
39 1 20 ILE HA 1 20 ILE MD . . 4.450 3.345 2.013 3.789 . 0 0 "[ . 1 . 2]" 1
40 1 24 ARG HB2 1 24 ARG QD . . 3.870 2.742 2.019 3.322 . 0 0 "[ . 1 . 2]" 1
41 1 24 ARG HB3 1 24 ARG QD . . 3.840 2.416 2.049 3.067 . 0 0 "[ . 1 . 2]" 1
42 1 22 ARG QD 1 23 LYS H . . 5.390 4.309 3.942 4.520 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU HA 1 9 LEU HB2 . . 5.050 3.397 2.205 3.835 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU HB3 1 6 LEU MD2 . . 3.380 1.987 1.971 2.043 . 0 0 "[ . 1 . 2]" 1
45 1 5 VAL MG1 1 6 LEU MD2 . . 2.400 2.175 2.046 2.215 . 0 0 "[ . 1 . 2]" 1
46 1 24 ARG QG 1 25 GLN QB . . 5.110 4.415 3.485 4.730 . 0 0 "[ . 1 . 2]" 1
47 1 8 VAL HB 1 9 LEU QD . . 4.170 4.151 3.974 4.171 0.001 1 0 "[ . 1 . 2]" 1
48 1 4 ALA MB 1 8 VAL MG1 . . 3.880 2.599 2.458 2.698 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS QB 1 8 VAL MG1 . . 4.350 3.214 3.077 3.267 . 0 0 "[ . 1 . 2]" 1
50 1 14 PRO HB2 1 17 ILE QG . . 5.500 5.531 5.529 5.534 0.034 9 0 "[ . 1 . 2]" 1
51 1 13 LEU HG 1 14 PRO HB2 . . 4.940 4.737 4.734 4.742 . 0 0 "[ . 1 . 2]" 1
52 1 25 GLN HA 1 26 GLN HA . . 4.470 4.331 4.296 4.471 0.001 14 0 "[ . 1 . 2]" 1
53 1 8 VAL MG2 1 9 LEU HA . . 4.130 3.146 3.087 3.256 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS QB 1 8 VAL MG2 . . 4.430 3.982 3.955 4.019 . 0 0 "[ . 1 . 2]" 1
55 1 2 ILE HA 1 2 ILE MD . . 3.910 2.018 1.967 2.056 . 0 0 "[ . 1 . 2]" 1
56 1 2 ILE HA 1 5 VAL HB . . 4.250 3.652 3.543 3.767 . 0 0 "[ . 1 . 2]" 1
57 1 20 ILE MG 1 21 LYS QE . . 4.290 4.170 3.389 4.341 0.051 14 0 "[ . 1 . 2]" 1
58 1 17 ILE HA 1 20 ILE MG . . 4.890 2.139 1.942 2.265 . 0 0 "[ . 1 . 2]" 1
59 1 19 TRP HB3 1 20 ILE MG . . 5.160 3.776 3.700 3.865 . 0 0 "[ . 1 . 2]" 1
60 1 13 LEU HB2 1 13 LEU MD1 . . 3.630 2.302 2.252 2.408 . 0 0 "[ . 1 . 2]" 1
61 1 18 SER HA 1 21 LYS QB . . 4.540 2.095 1.980 2.264 . 0 0 "[ . 1 . 2]" 1
62 1 2 ILE MG 1 5 VAL HB . . 4.490 4.353 3.912 4.475 . 0 0 "[ . 1 . 2]" 1
63 1 2 ILE MG 1 3 GLY HA3 . . 4.430 4.279 3.980 4.407 . 0 0 "[ . 1 . 2]" 1
64 1 2 ILE MG 1 3 GLY HA2 . . 4.700 3.487 3.303 3.606 . 0 0 "[ . 1 . 2]" 1
65 1 13 LEU HB2 1 14 PRO HD3 . . 4.940 3.551 3.549 3.556 . 0 0 "[ . 1 . 2]" 1
66 1 13 LEU HA 1 13 LEU MD2 . . 4.090 3.978 3.973 3.986 . 0 0 "[ . 1 . 2]" 1
67 1 13 LEU HA 1 13 LEU MD1 . . 3.690 2.457 2.258 2.541 . 0 0 "[ . 1 . 2]" 1
68 1 6 LEU HB2 1 7 LYS QG . . 4.930 4.979 4.958 4.993 0.063 2 0 "[ . 1 . 2]" 1
69 1 6 LEU HB2 1 7 LYS QD . . 5.500 4.191 4.091 4.224 . 0 0 "[ . 1 . 2]" 1
70 1 6 LEU HB2 1 7 LYS QB . . 5.390 5.400 5.360 5.418 0.028 9 0 "[ . 1 . 2]" 1
71 1 4 ALA HA 1 7 LYS QD . . 4.490 1.963 1.953 1.970 . 0 0 "[ . 1 . 2]" 1
72 1 13 LEU HG 1 14 PRO HD3 . . 4.630 2.191 2.185 2.199 . 0 0 "[ . 1 . 2]" 1
73 1 16 LEU HA 1 17 ILE MG . . 4.860 4.729 4.726 4.732 . 0 0 "[ . 1 . 2]" 1
74 1 13 LEU HG 1 17 ILE MD . . 3.610 3.706 3.702 3.710 0.100 7 0 "[ . 1 . 2]" 1
75 1 17 ILE MD 1 17 ILE MG . . 2.830 1.865 1.863 1.866 . 0 0 "[ . 1 . 2]" 1
76 1 16 LEU HB3 1 17 ILE MD . . 3.800 3.290 3.285 3.294 . 0 0 "[ . 1 . 2]" 1
77 1 5 VAL MG1 1 6 LEU HG . . 3.660 3.508 3.475 3.549 . 0 0 "[ . 1 . 2]" 1
78 1 19 TRP HB2 1 20 ILE MG . . 5.190 4.957 4.625 5.144 . 0 0 "[ . 1 . 2]" 1
79 1 22 ARG HG3 1 23 LYS HB2 . . 4.380 3.558 3.362 3.814 . 0 0 "[ . 1 . 2]" 1
80 1 13 LEU HG 1 14 PRO HA . . 4.660 3.057 3.056 3.059 . 0 0 "[ . 1 . 2]" 1
81 1 20 ILE QG 1 23 LYS H . . 5.130 4.462 4.270 4.742 . 0 0 "[ . 1 . 2]" 1
82 1 22 ARG HA 1 22 ARG QD . . 4.410 4.270 4.171 4.415 0.005 20 0 "[ . 1 . 2]" 1
83 1 7 LYS QD 1 8 VAL MG1 . . 4.780 4.773 4.665 4.821 0.041 9 0 "[ . 1 . 2]" 1
84 1 7 LYS QD 1 8 VAL MG2 . . 5.250 5.101 4.931 5.212 . 0 0 "[ . 1 . 2]" 1
85 1 4 ALA MB 1 7 LYS QD . . 3.490 3.353 3.312 3.573 0.083 16 0 "[ . 1 . 2]" 1
86 1 17 ILE MG 1 18 SER HB2 . . 5.500 5.661 5.619 5.692 0.192 3 0 "[ . 1 . 2]" 1
87 1 16 LEU HA 1 20 ILE MG . . 5.500 5.443 5.078 5.533 0.033 18 0 "[ . 1 . 2]" 1
88 1 16 LEU HB3 1 17 ILE MG . . 3.620 2.865 2.858 2.878 . 0 0 "[ . 1 . 2]" 1
89 1 6 LEU HA 1 9 LEU QD . . 3.840 2.168 1.961 2.601 . 0 0 "[ . 1 . 2]" 1
90 1 9 LEU HA 1 9 LEU QD . . 3.990 2.142 2.126 2.188 . 0 0 "[ . 1 . 2]" 1
91 1 6 LEU HA 1 7 LYS QD . . 5.110 5.010 4.921 5.072 . 0 0 "[ . 1 . 2]" 1
92 1 6 LEU MD2 1 7 LYS QB . . 5.500 4.803 4.761 4.887 . 0 0 "[ . 1 . 2]" 1
93 1 4 ALA HA 1 7 LYS QB . . 4.230 2.176 2.149 2.263 . 0 0 "[ . 1 . 2]" 1
94 1 4 ALA MB 1 7 LYS QB . . 3.870 3.136 3.020 3.179 . 0 0 "[ . 1 . 2]" 1
95 1 11 THR HA 1 11 THR MG . . 3.150 2.262 2.096 3.188 0.038 15 0 "[ . 1 . 2]" 1
96 1 10 THR HA 1 10 THR MG . . 3.410 2.414 2.059 3.207 . 0 0 "[ . 1 . 2]" 1
97 1 3 GLY HA2 1 5 VAL MG1 . . 5.110 3.167 3.075 3.214 . 0 0 "[ . 1 . 2]" 1
98 1 9 LEU HA 1 10 THR HA . . 4.830 4.645 4.623 4.707 . 0 0 "[ . 1 . 2]" 1
99 1 2 ILE MD 1 5 VAL HB . . 4.780 4.711 4.449 4.776 . 0 0 "[ . 1 . 2]" 1
100 1 2 ILE MD 1 2 ILE MG . . 2.400 2.068 1.965 2.138 . 0 0 "[ . 1 . 2]" 1
101 1 5 VAL MG1 1 6 LEU HB3 . . 3.910 2.988 2.967 3.027 . 0 0 "[ . 1 . 2]" 1
102 1 2 ILE HA 1 5 VAL MG1 . . 4.640 3.786 3.722 3.901 . 0 0 "[ . 1 . 2]" 1
103 1 5 VAL MG1 1 6 LEU HB2 . . 4.340 4.274 4.260 4.304 . 0 0 "[ . 1 . 2]" 1
104 1 12 GLY HA3 1 13 LEU HA . . 4.490 4.399 4.392 4.419 . 0 0 "[ . 1 . 2]" 1
105 1 11 THR HA 1 12 GLY HA2 . . 5.200 4.748 4.732 4.756 . 0 0 "[ . 1 . 2]" 1
106 1 12 GLY HA2 1 13 LEU HA . . 5.500 4.801 4.799 4.804 . 0 0 "[ . 1 . 2]" 1
107 1 11 THR HA 1 14 PRO HD3 . . 5.470 3.776 3.734 3.871 . 0 0 "[ . 1 . 2]" 1
108 1 11 THR HA 1 14 PRO HD2 . . 4.890 2.861 2.809 2.969 . 0 0 "[ . 1 . 2]" 1
109 1 20 ILE QG 1 23 LYS HE3 . . 5.330 4.623 2.054 6.133 0.803 16 2 "[ - . 1 .+ 2]" 1
110 1 20 ILE QG 1 23 LYS HB3 . . 4.290 3.378 2.959 3.796 . 0 0 "[ . 1 . 2]" 1
111 1 20 ILE QG 1 23 LYS HB2 . . 4.820 3.687 3.446 4.402 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU HG 1 17 ILE H . . 3.960 3.637 3.626 3.652 . 0 0 "[ . 1 . 2]" 1
113 1 16 LEU HB3 1 17 ILE H . . 3.750 2.257 2.251 2.265 . 0 0 "[ . 1 . 2]" 1
114 1 15 ALA HA 1 17 ILE H . . 5.380 4.831 4.827 4.835 . 0 0 "[ . 1 . 2]" 1
115 1 17 ILE H 1 18 SER HA . . 5.500 5.117 5.109 5.128 . 0 0 "[ . 1 . 2]" 1
116 1 16 LEU HB2 1 17 ILE H . . 4.270 3.731 3.728 3.738 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU QD 1 17 ILE H . . 3.980 2.550 2.507 2.593 . 0 0 "[ . 1 . 2]" 1
118 1 16 LEU H 1 17 ILE H . . 4.060 2.895 2.891 2.898 . 0 0 "[ . 1 . 2]" 1
119 1 17 ILE H 1 17 ILE MG . . 3.470 1.873 1.870 1.875 . 0 0 "[ . 1 . 2]" 1
120 1 17 ILE H 1 18 SER HB2 . . 5.300 5.058 5.038 5.072 . 0 0 "[ . 1 . 2]" 1
121 1 17 ILE H 1 18 SER HB3 . . 5.500 4.607 4.586 4.636 . 0 0 "[ . 1 . 2]" 1
122 1 16 LEU HA 1 19 TRP H . . 4.130 3.978 3.903 4.039 . 0 0 "[ . 1 . 2]" 1
123 1 19 TRP H 1 20 ILE H . . 4.140 2.764 2.657 2.865 . 0 0 "[ . 1 . 2]" 1
124 1 19 TRP H 1 19 TRP HB2 . . 3.760 2.421 2.171 2.605 . 0 0 "[ . 1 . 2]" 1
125 1 16 LEU QD 1 19 TRP H . . 5.320 5.044 5.033 5.056 . 0 0 "[ . 1 . 2]" 1
126 1 19 TRP H 1 20 ILE MG . . 4.010 3.783 3.682 3.882 . 0 0 "[ . 1 . 2]" 1
127 1 19 TRP H 1 21 LYS QB . . 4.870 4.488 4.370 4.586 . 0 0 "[ . 1 . 2]" 1
128 1 17 ILE MD 1 19 TRP H . . 4.370 4.248 4.228 4.265 . 0 0 "[ . 1 . 2]" 1
129 1 18 SER H 1 19 TRP H . . 3.380 2.690 2.657 2.715 . 0 0 "[ . 1 . 2]" 1
130 1 18 SER HB2 1 19 TRP H . . 4.390 4.122 4.069 4.161 . 0 0 "[ . 1 . 2]" 1
131 1 18 SER HB3 1 19 TRP H . . 4.620 2.885 2.803 2.948 . 0 0 "[ . 1 . 2]" 1
132 1 19 TRP H 1 19 TRP HB3 . . 4.000 2.660 2.455 2.979 . 0 0 "[ . 1 . 2]" 1
133 1 4 ALA H 1 4 ALA MB . . 3.370 2.066 2.060 2.084 . 0 0 "[ . 1 . 2]" 1
134 1 4 ALA H 1 6 LEU HG . . 5.150 5.066 5.033 5.110 . 0 0 "[ . 1 . 2]" 1
135 1 4 ALA H 1 5 VAL HA . . 5.170 4.968 4.947 4.985 . 0 0 "[ . 1 . 2]" 1
136 1 3 GLY H 1 4 ALA H . . 4.470 2.523 2.478 2.698 . 0 0 "[ . 1 . 2]" 1
137 1 4 ALA H 1 5 VAL H . . 4.040 2.448 2.438 2.472 . 0 0 "[ . 1 . 2]" 1
138 1 4 ALA H 1 6 LEU MD2 . . 4.320 4.263 4.238 4.314 . 0 0 "[ . 1 . 2]" 1
139 1 4 ALA H 1 7 LYS H . . 5.250 5.023 5.004 5.061 . 0 0 "[ . 1 . 2]" 1
140 1 2 ILE HB 1 4 ALA H . . 4.860 4.628 4.274 4.798 . 0 0 "[ . 1 . 2]" 1
141 1 4 ALA H 1 5 VAL MG1 . . 4.070 3.963 3.902 4.009 . 0 0 "[ . 1 . 2]" 1
142 1 2 ILE HA 1 4 ALA H . . 4.190 4.026 3.813 4.090 . 0 0 "[ . 1 . 2]" 1
143 1 4 ALA H 1 6 LEU H . . 4.560 4.516 4.485 4.576 0.016 3 0 "[ . 1 . 2]" 1
144 1 8 VAL MG2 1 10 THR H . . 4.660 4.426 4.375 4.615 . 0 0 "[ . 1 . 2]" 1
145 1 7 LYS QB 1 10 THR H . . 4.920 4.790 4.726 4.922 0.002 11 0 "[ . 1 . 2]" 1
146 1 9 LEU H 1 10 THR H . . 4.210 2.722 2.495 2.863 . 0 0 "[ . 1 . 2]" 1
147 1 8 VAL HA 1 10 THR H . . 4.650 4.004 3.879 4.379 . 0 0 "[ . 1 . 2]" 1
148 1 10 THR H 1 10 THR MG . . 4.040 3.134 1.904 3.820 . 0 0 "[ . 1 . 2]" 1
149 1 7 LYS HA 1 10 THR H . . 4.120 3.714 3.594 3.775 . 0 0 "[ . 1 . 2]" 1
150 1 10 THR H 1 10 THR HB . . 4.070 2.980 2.562 3.660 . 0 0 "[ . 1 . 2]" 1
151 1 9 LEU QD 1 10 THR H . . 5.130 4.054 3.952 4.083 . 0 0 "[ . 1 . 2]" 1
152 1 9 LEU HB2 1 10 THR H . . 4.160 2.779 2.353 3.117 . 0 0 "[ . 1 . 2]" 1
153 1 8 VAL MG1 1 11 THR H . . 5.260 4.878 4.769 5.150 . 0 0 "[ . 1 . 2]" 1
154 1 8 VAL MG2 1 11 THR H . . 5.120 4.878 4.828 4.988 . 0 0 "[ . 1 . 2]" 1
155 1 10 THR H 1 11 THR H . . 3.880 2.275 2.208 2.424 . 0 0 "[ . 1 . 2]" 1
156 1 9 LEU HA 1 11 THR H . . 4.670 4.606 4.384 4.678 0.008 6 0 "[ . 1 . 2]" 1
157 1 7 LYS HA 1 11 THR H . . 4.830 4.613 4.031 4.831 0.001 16 0 "[ . 1 . 2]" 1
158 1 11 THR H 1 12 GLY HA3 . . 5.400 4.815 4.633 4.872 . 0 0 "[ . 1 . 2]" 1
159 1 8 VAL H 1 11 THR H . . 4.760 4.752 4.605 4.832 0.072 15 0 "[ . 1 . 2]" 1
160 1 11 THR H 1 12 GLY H . . 4.020 2.524 2.334 2.586 . 0 0 "[ . 1 . 2]" 1
161 1 8 VAL HA 1 11 THR H . . 4.540 3.029 2.892 3.358 . 0 0 "[ . 1 . 2]" 1
162 1 10 THR MG 1 11 THR H . . 4.260 3.572 2.156 4.168 . 0 0 "[ . 1 . 2]" 1
163 1 11 THR H 1 11 THR MG . . 4.640 3.620 2.255 3.779 . 0 0 "[ . 1 . 2]" 1
164 1 11 THR H 1 11 THR HB . . 3.570 2.770 2.521 3.570 0.000 2 0 "[ . 1 . 2]" 1
165 1 9 LEU QD 1 11 THR H . . 5.500 5.268 5.180 5.308 . 0 0 "[ . 1 . 2]" 1
166 1 9 LEU HB2 1 11 THR H . . 5.300 4.931 4.573 5.199 . 0 0 "[ . 1 . 2]" 1
167 1 19 TRP HB2 1 19 TRP HE1 . . 4.970 5.047 4.762 5.277 0.307 20 0 "[ . 1 . 2]" 1
168 1 20 ILE H 1 22 ARG HG2 . . 4.950 4.619 4.513 4.842 . 0 0 "[ . 1 . 2]" 1
169 1 20 ILE H 1 20 ILE QG . . 4.860 3.987 3.969 4.048 . 0 0 "[ . 1 . 2]" 1
170 1 17 ILE HA 1 20 ILE H . . 4.970 3.421 3.323 3.536 . 0 0 "[ . 1 . 2]" 1
171 1 19 TRP HB2 1 20 ILE H . . 5.130 3.661 3.375 3.806 . 0 0 "[ . 1 . 2]" 1
172 1 20 ILE H 1 21 LYS H . . 4.240 2.492 2.473 2.535 . 0 0 "[ . 1 . 2]" 1
173 1 20 ILE H 1 21 LYS QG . . 5.500 4.600 4.294 5.590 0.090 18 0 "[ . 1 . 2]" 1
174 1 20 ILE H 1 21 LYS QD . . 5.500 5.374 4.016 5.591 0.091 3 0 "[ . 1 . 2]" 1
175 1 20 ILE H 1 22 ARG HG3 . . 5.500 5.476 5.090 5.526 0.026 13 0 "[ . 1 . 2]" 1
176 1 20 ILE H 1 20 ILE HB . . 3.840 2.675 2.640 2.702 . 0 0 "[ . 1 . 2]" 1
177 1 20 ILE H 1 20 ILE MG . . 3.490 1.913 1.896 1.924 . 0 0 "[ . 1 . 2]" 1
178 1 18 SER HA 1 20 ILE H . . 4.930 4.616 4.564 4.668 . 0 0 "[ . 1 . 2]" 1
179 1 20 ILE H 1 21 LYS QB . . 4.330 4.335 4.183 4.409 0.079 19 0 "[ . 1 . 2]" 1
180 1 19 TRP HB3 1 20 ILE H . . 4.250 2.387 2.310 2.451 . 0 0 "[ . 1 . 2]" 1
181 1 21 LYS H 1 21 LYS QB . . 3.540 2.232 2.087 2.298 . 0 0 "[ . 1 . 2]" 1
182 1 21 LYS H 1 22 ARG HG2 . . 4.520 4.210 4.142 4.526 0.006 19 0 "[ . 1 . 2]" 1
183 1 20 ILE QG 1 21 LYS H . . 4.120 3.730 3.712 3.757 . 0 0 "[ . 1 . 2]" 1
184 1 17 ILE HA 1 21 LYS H . . 4.470 4.108 3.963 4.212 . 0 0 "[ . 1 . 2]" 1
185 1 21 LYS H 1 21 LYS QG . . 4.950 2.714 2.513 3.621 . 0 0 "[ . 1 . 2]" 1
186 1 21 LYS H 1 21 LYS QD . . 5.420 3.569 2.261 3.825 . 0 0 "[ . 1 . 2]" 1
187 1 20 ILE HB 1 21 LYS H . . 4.230 4.037 4.000 4.053 . 0 0 "[ . 1 . 2]" 1
188 1 20 ILE MG 1 21 LYS H . . 3.670 2.171 2.154 2.188 . 0 0 "[ . 1 . 2]" 1
189 1 18 SER HA 1 21 LYS H . . 4.540 3.388 3.321 3.481 . 0 0 "[ . 1 . 2]" 1
190 1 21 LYS QB 1 22 ARG H . . 4.010 2.396 2.334 2.487 . 0 0 "[ . 1 . 2]" 1
191 1 22 ARG H 1 22 ARG HG2 . . 3.900 2.358 2.252 2.769 . 0 0 "[ . 1 . 2]" 1
192 1 22 ARG H 1 22 ARG HG3 . . 3.760 3.083 2.758 3.176 . 0 0 "[ . 1 . 2]" 1
193 1 4 ALA MB 1 8 VAL H . . 4.360 3.720 3.694 3.772 . 0 0 "[ . 1 . 2]" 1
194 1 6 LEU HG 1 8 VAL H . . 4.980 4.744 4.679 4.779 . 0 0 "[ . 1 . 2]" 1
195 1 7 LYS QB 1 8 VAL H . . 3.710 2.443 2.430 2.465 . 0 0 "[ . 1 . 2]" 1
196 1 7 LYS QD 1 8 VAL H . . 4.750 4.130 3.966 4.164 . 0 0 "[ . 1 . 2]" 1
197 1 6 LEU HA 1 8 VAL H . . 4.920 4.725 4.647 4.760 . 0 0 "[ . 1 . 2]" 1
198 1 8 VAL H 1 9 LEU QD . . 4.340 4.215 4.018 4.259 . 0 0 "[ . 1 . 2]" 1
199 1 8 VAL H 1 9 LEU H . . 4.030 2.719 2.550 2.777 . 0 0 "[ . 1 . 2]" 1
200 1 8 VAL H 1 8 VAL HB . . 3.790 3.617 3.616 3.620 . 0 0 "[ . 1 . 2]" 1
201 1 26 GLN H 1 26 GLN HB2 . . 3.830 2.498 2.136 3.809 . 0 0 "[ . 1 . 2]" 1
202 1 26 GLN H 1 26 GLN HB3 . . 3.710 3.052 2.454 3.575 . 0 0 "[ . 1 . 2]" 1
203 1 16 LEU H 1 19 TRP H . . 5.160 4.907 4.794 4.987 . 0 0 "[ . 1 . 2]" 1
204 1 16 LEU H 1 16 LEU HG . . 4.530 4.445 4.443 4.449 . 0 0 "[ . 1 . 2]" 1
205 1 16 LEU H 1 16 LEU HB3 . . 3.610 2.361 2.350 2.368 . 0 0 "[ . 1 . 2]" 1
206 1 16 LEU H 1 17 ILE HA . . 5.500 5.424 5.421 5.426 . 0 0 "[ . 1 . 2]" 1
207 1 16 LEU H 1 19 TRP HB2 . . 5.500 5.766 5.559 5.971 0.471 16 0 "[ . 1 . 2]" 1
208 1 16 LEU H 1 16 LEU HB2 . . 3.870 2.654 2.647 2.668 . 0 0 "[ . 1 . 2]" 1
209 1 16 LEU H 1 16 LEU QD . . 4.100 3.679 3.660 3.691 . 0 0 "[ . 1 . 2]" 1
210 1 16 LEU H 1 17 ILE MG . . 4.220 4.177 4.171 4.180 . 0 0 "[ . 1 . 2]" 1
211 1 14 PRO HG2 1 16 LEU H . . 5.190 4.842 4.837 4.845 . 0 0 "[ . 1 . 2]" 1
212 1 16 LEU H 1 17 ILE MD . . 3.800 3.169 3.165 3.172 . 0 0 "[ . 1 . 2]" 1
213 1 15 ALA H 1 16 LEU H . . 4.100 2.350 2.347 2.353 . 0 0 "[ . 1 . 2]" 1
214 1 15 ALA MB 1 16 LEU H . . 3.550 2.867 2.841 2.923 . 0 0 "[ . 1 . 2]" 1
215 1 13 LEU HB3 1 16 LEU H . . 5.500 5.478 5.476 5.479 . 0 0 "[ . 1 . 2]" 1
216 1 14 PRO HB2 1 16 LEU H . . 5.500 5.330 5.326 5.336 . 0 0 "[ . 1 . 2]" 1
217 1 14 PRO HD2 1 16 LEU H . . 4.490 4.293 4.290 4.296 . 0 0 "[ . 1 . 2]" 1
218 1 12 GLY HA2 1 16 LEU H . . 4.000 3.707 3.701 3.712 . 0 0 "[ . 1 . 2]" 1
219 1 14 PRO HD3 1 16 LEU H . . 5.360 5.312 5.309 5.314 . 0 0 "[ . 1 . 2]" 1
220 1 2 ILE HB 1 3 GLY H . . 4.770 2.445 1.983 2.674 . 0 0 "[ . 1 . 2]" 1
221 1 2 ILE MG 1 3 GLY H . . 4.100 3.353 2.866 3.535 . 0 0 "[ . 1 . 2]" 1
222 1 2 ILE HG12 1 3 GLY H . . 4.680 4.119 3.967 4.198 . 0 0 "[ . 1 . 2]" 1
223 1 3 GLY H 1 4 ALA MB . . 4.970 4.076 4.026 4.246 . 0 0 "[ . 1 . 2]" 1
224 1 2 ILE MD 1 3 GLY H . . 5.230 4.587 4.466 4.646 . 0 0 "[ . 1 . 2]" 1
225 1 3 GLY H 1 5 VAL MG1 . . 5.500 4.612 4.560 4.661 . 0 0 "[ . 1 . 2]" 1
226 1 13 LEU H 1 14 PRO HG2 . . 4.440 4.214 4.211 4.217 . 0 0 "[ . 1 . 2]" 1
227 1 13 LEU H 1 13 LEU MD2 . . 4.030 4.126 4.082 4.150 0.120 10 0 "[ . 1 . 2]" 1
228 1 13 LEU H 1 13 LEU HB2 . . 3.420 2.943 2.941 2.944 . 0 0 "[ . 1 . 2]" 1
229 1 13 LEU H 1 13 LEU MD1 . . 4.570 4.267 4.230 4.282 . 0 0 "[ . 1 . 2]" 1
230 1 12 GLY H 1 13 LEU H . . 3.460 2.519 2.504 2.525 . 0 0 "[ . 1 . 2]" 1
231 1 13 LEU H 1 13 LEU HB3 . . 3.690 2.148 2.147 2.150 . 0 0 "[ . 1 . 2]" 1
232 1 13 LEU H 1 14 PRO HD2 . . 3.820 1.982 1.978 1.985 . 0 0 "[ . 1 . 2]" 1
233 1 13 LEU H 1 14 PRO HD3 . . 3.800 3.041 3.035 3.045 . 0 0 "[ . 1 . 2]" 1
234 1 10 THR H 1 12 GLY H . . 4.010 3.758 3.700 3.842 . 0 0 "[ . 1 . 2]" 1
235 1 12 GLY H 1 13 LEU HB3 . . 4.690 4.414 4.398 4.418 . 0 0 "[ . 1 . 2]" 1
236 1 12 GLY H 1 13 LEU HB2 . . 5.370 5.218 5.168 5.242 . 0 0 "[ . 1 . 2]" 1
237 1 11 THR MG 1 12 GLY H . . 4.880 3.916 2.026 4.273 . 0 0 "[ . 1 . 2]" 1
238 1 12 GLY H 1 15 ALA MB . . 4.690 4.539 4.405 4.642 . 0 0 "[ . 1 . 2]" 1
239 1 11 THR HB 1 12 GLY H . . 3.780 3.140 2.893 3.901 0.121 15 0 "[ . 1 . 2]" 1
240 1 9 LEU QD 1 12 GLY H . . 5.500 5.116 4.784 5.248 . 0 0 "[ . 1 . 2]" 1
241 1 12 GLY H 1 14 PRO HD2 . . 4.730 3.549 3.517 3.630 . 0 0 "[ . 1 . 2]" 1
242 1 8 VAL HA 1 12 GLY H . . 4.530 3.729 3.298 3.872 . 0 0 "[ . 1 . 2]" 1
243 1 5 VAL H 1 8 VAL MG1 . . 4.560 4.566 4.555 4.594 0.034 9 0 "[ . 1 . 2]" 1
244 1 5 VAL H 1 5 VAL MG1 . . 3.280 2.247 2.177 2.281 . 0 0 "[ . 1 . 2]" 1
245 1 4 ALA MB 1 5 VAL H . . 3.720 3.046 3.040 3.065 . 0 0 "[ . 1 . 2]" 1
246 1 5 VAL H 1 6 LEU HG . . 4.510 4.335 4.283 4.359 . 0 0 "[ . 1 . 2]" 1
247 1 3 GLY HA2 1 5 VAL H . . 4.480 3.766 3.712 3.791 . 0 0 "[ . 1 . 2]" 1
248 1 3 GLY HA3 1 5 VAL H . . 4.630 4.510 4.484 4.524 . 0 0 "[ . 1 . 2]" 1
249 1 5 VAL H 1 6 LEU MD2 . . 3.550 3.557 3.520 3.590 0.040 16 0 "[ . 1 . 2]" 1
250 1 5 VAL H 1 6 LEU HB3 . . 5.500 5.468 5.426 5.507 0.007 15 0 "[ . 1 . 2]" 1
251 1 2 ILE HA 1 5 VAL H . . 3.900 3.856 3.675 3.901 0.001 18 0 "[ . 1 . 2]" 1
252 1 5 VAL H 1 5 VAL HB . . 3.840 2.437 2.421 2.473 . 0 0 "[ . 1 . 2]" 1
253 1 24 ARG HB2 1 25 GLN H . . 3.910 2.273 1.948 3.596 . 0 0 "[ . 1 . 2]" 1
254 1 25 GLN QB 1 26 GLN H . . 4.070 2.705 2.189 3.442 . 0 0 "[ . 1 . 2]" 1
255 1 25 GLN QG 1 26 GLN H . . 3.600 2.750 1.941 3.503 . 0 0 "[ . 1 . 2]" 1
256 1 26 GLN H 1 26 GLN QG . . 4.010 3.337 2.032 4.013 0.003 19 0 "[ . 1 . 2]" 1
257 1 23 LYS HB3 1 25 GLN H . . 4.820 4.600 4.014 4.832 0.012 17 0 "[ . 1 . 2]" 1
258 1 25 GLN H 1 25 GLN QB . . 3.500 2.365 2.046 2.959 . 0 0 "[ . 1 . 2]" 1
259 1 24 ARG QG 1 25 GLN H . . 4.060 2.888 1.909 3.449 . 0 0 "[ . 1 . 2]" 1
260 1 8 VAL MG1 1 9 LEU H . . 4.180 3.997 3.906 4.061 . 0 0 "[ . 1 . 2]" 1
261 1 8 VAL MG2 1 9 LEU H . . 3.870 2.264 2.166 2.391 . 0 0 "[ . 1 . 2]" 1
262 1 9 LEU H 1 9 LEU HB3 . . 3.960 3.521 3.333 3.580 . 0 0 "[ . 1 . 2]" 1
263 1 7 LYS QB 1 9 LEU H . . 4.420 4.337 4.304 4.376 . 0 0 "[ . 1 . 2]" 1
264 1 7 LYS QD 1 9 LEU H . . 5.500 5.602 5.528 5.627 0.127 13 0 "[ . 1 . 2]" 1
265 1 9 LEU H 1 9 LEU QD . . 3.600 2.555 2.502 2.627 . 0 0 "[ . 1 . 2]" 1
266 1 7 LYS HA 1 9 LEU H . . 4.360 3.932 3.787 4.201 . 0 0 "[ . 1 . 2]" 1
267 1 8 VAL HB 1 9 LEU H . . 4.270 3.936 3.873 4.056 . 0 0 "[ . 1 . 2]" 1
268 1 9 LEU H 1 9 LEU HB2 . . 3.870 2.514 2.058 2.687 . 0 0 "[ . 1 . 2]" 1
269 1 9 LEU H 1 9 LEU HG . . 4.350 2.661 2.070 4.385 0.035 2 0 "[ . 1 . 2]" 1
270 1 24 ARG H 1 24 ARG QD . . 4.350 4.182 3.832 4.402 0.052 14 0 "[ . 1 . 2]" 1
271 1 23 LYS HB3 1 24 ARG H . . 3.840 2.291 2.190 2.546 . 0 0 "[ . 1 . 2]" 1
272 1 21 LYS HA 1 24 ARG H . . 4.190 3.826 3.724 4.084 . 0 0 "[ . 1 . 2]" 1
273 1 24 ARG H 1 24 ARG QG . . 3.650 2.232 1.900 2.502 . 0 0 "[ . 1 . 2]" 1
274 1 17 ILE H 1 18 SER H . . 4.280 2.529 2.525 2.532 . 0 0 "[ . 1 . 2]" 1
275 1 16 LEU HA 1 18 SER H . . 4.410 4.392 4.376 4.408 . 0 0 "[ . 1 . 2]" 1
276 1 16 LEU HG 1 18 SER H . . 5.400 5.406 5.401 5.413 0.013 9 0 "[ . 1 . 2]" 1
277 1 16 LEU HB3 1 18 SER H . . 4.680 4.479 4.477 4.481 . 0 0 "[ . 1 . 2]" 1
278 1 16 LEU HB2 1 18 SER H . . 5.500 5.531 5.523 5.536 0.036 3 0 "[ . 1 . 2]" 1
279 1 16 LEU H 1 18 SER H . . 3.940 3.762 3.757 3.768 . 0 0 "[ . 1 . 2]" 1
280 1 17 ILE MG 1 18 SER H . . 3.910 3.718 3.714 3.723 . 0 0 "[ . 1 . 2]" 1
281 1 18 SER H 1 18 SER HB2 . . 3.420 2.722 2.709 2.730 . 0 0 "[ . 1 . 2]" 1
282 1 18 SER H 1 18 SER HB3 . . 3.870 2.365 2.358 2.376 . 0 0 "[ . 1 . 2]" 1
283 1 17 ILE HB 1 18 SER H . . 4.460 4.049 4.042 4.055 . 0 0 "[ . 1 . 2]" 1
284 1 18 SER H 1 21 LYS QB . . 4.910 4.390 4.223 4.465 . 0 0 "[ . 1 . 2]" 1
285 1 17 ILE MD 1 18 SER H . . 3.940 1.871 1.865 1.877 . 0 0 "[ . 1 . 2]" 1
286 1 15 ALA MB 1 18 SER H . . 4.760 4.583 4.574 4.590 . 0 0 "[ . 1 . 2]" 1
287 1 15 ALA H 1 16 LEU HA . . 5.180 4.961 4.958 4.963 . 0 0 "[ . 1 . 2]" 1
288 1 15 ALA H 1 16 LEU HB3 . . 4.620 4.438 4.425 4.447 . 0 0 "[ . 1 . 2]" 1
289 1 13 LEU MD2 1 15 ALA H . . 5.500 5.722 5.714 5.734 0.234 2 0 "[ . 1 . 2]" 1
290 1 15 ALA H 1 17 ILE MG . . 5.500 5.469 5.461 5.477 . 0 0 "[ . 1 . 2]" 1
291 1 12 GLY HA2 1 15 ALA H . . 3.700 3.387 3.333 3.409 . 0 0 "[ . 1 . 2]" 1
292 1 13 LEU HG 1 15 ALA H . . 4.710 4.714 4.712 4.720 0.010 3 0 "[ . 1 . 2]" 1
293 1 14 PRO HB3 1 15 ALA H . . 4.300 4.212 4.210 4.215 . 0 0 "[ . 1 . 2]" 1
294 1 14 PRO HG2 1 15 ALA H . . 4.290 2.528 2.521 2.534 . 0 0 "[ . 1 . 2]" 1
295 1 15 ALA H 1 15 ALA MB . . 3.550 2.207 2.104 2.252 . 0 0 "[ . 1 . 2]" 1
296 1 14 PRO HB2 1 15 ALA H . . 3.910 3.457 3.451 3.461 . 0 0 "[ . 1 . 2]" 1
297 1 14 PRO HD2 1 15 ALA H . . 4.460 2.661 2.660 2.662 . 0 0 "[ . 1 . 2]" 1
298 1 14 PRO HD3 1 15 ALA H . . 4.400 3.848 3.847 3.849 . 0 0 "[ . 1 . 2]" 1
299 1 4 ALA HA 1 7 LYS H . . 4.580 2.971 2.939 3.015 . 0 0 "[ . 1 . 2]" 1
300 1 7 LYS H 1 8 VAL MG2 . . 4.320 3.726 3.606 3.970 . 0 0 "[ . 1 . 2]" 1
301 1 6 LEU HG 1 7 LYS H . . 3.590 2.059 1.921 2.146 . 0 0 "[ . 1 . 2]" 1
302 1 7 LYS H 1 7 LYS QB . . 3.340 2.219 2.211 2.234 . 0 0 "[ . 1 . 2]" 1
303 1 7 LYS H 1 7 LYS QD . . 4.450 2.223 2.088 2.319 . 0 0 "[ . 1 . 2]" 1
304 1 7 LYS H 1 8 VAL H . . 3.280 2.701 2.651 2.787 . 0 0 "[ . 1 . 2]" 1
305 1 7 LYS H 1 7 LYS QG . . 3.990 3.313 3.255 3.348 . 0 0 "[ . 1 . 2]" 1
306 1 5 VAL MG1 1 7 LYS H . . 4.140 3.969 3.959 3.996 . 0 0 "[ . 1 . 2]" 1
307 1 6 LEU MD1 1 7 LYS H . . 4.370 3.315 3.198 3.401 . 0 0 "[ . 1 . 2]" 1
308 1 6 LEU MD2 1 7 LYS H . . 4.790 3.566 3.470 3.657 . 0 0 "[ . 1 . 2]" 1
309 1 6 LEU HB2 1 7 LYS H . . 3.860 3.724 3.615 3.760 . 0 0 "[ . 1 . 2]" 1
310 1 5 VAL HA 1 7 LYS H . . 4.590 4.414 4.327 4.570 . 0 0 "[ . 1 . 2]" 1
311 1 6 LEU HB3 1 7 LYS H . . 4.260 4.083 4.025 4.123 . 0 0 "[ . 1 . 2]" 1
312 1 22 ARG QB 1 23 LYS H . . 4.000 3.585 3.561 3.658 . 0 0 "[ . 1 . 2]" 1
313 1 22 ARG H 1 23 LYS H . . 4.450 2.701 2.617 2.713 . 0 0 "[ . 1 . 2]" 1
314 1 22 ARG HG3 1 23 LYS H . . 3.800 2.338 2.164 2.457 . 0 0 "[ . 1 . 2]" 1
315 1 23 LYS H 1 23 LYS HB3 . . 3.660 2.801 2.589 3.038 . 0 0 "[ . 1 . 2]" 1
316 1 21 LYS HA 1 23 LYS H . . 3.960 3.970 3.776 4.015 0.055 18 0 "[ . 1 . 2]" 1
317 1 23 LYS H 1 23 LYS HB2 . . 3.750 2.279 2.126 2.468 . 0 0 "[ . 1 . 2]" 1
318 1 23 LYS H 1 23 LYS HG3 . . 5.500 4.335 4.189 4.491 . 0 0 "[ . 1 . 2]" 1
319 1 23 LYS H 1 23 LYS QD . . 5.500 4.222 3.759 4.559 . 0 0 "[ . 1 . 2]" 1
320 1 6 LEU H 1 8 VAL MG1 . . 5.420 5.179 5.159 5.223 . 0 0 "[ . 1 . 2]" 1
321 1 4 ALA HA 1 6 LEU H . . 4.590 3.971 3.890 4.037 . 0 0 "[ . 1 . 2]" 1
322 1 6 LEU H 1 8 VAL MG2 . . 4.210 4.042 3.970 4.213 0.003 15 0 "[ . 1 . 2]" 1
323 1 6 LEU H 1 6 LEU HG . . 3.330 2.185 2.125 2.216 . 0 0 "[ . 1 . 2]" 1
324 1 3 GLY HA2 1 6 LEU H . . 4.150 4.006 3.979 4.074 . 0 0 "[ . 1 . 2]" 1
325 1 3 GLY HA3 1 6 LEU H . . 5.210 5.132 5.117 5.173 . 0 0 "[ . 1 . 2]" 1
326 1 5 VAL MG1 1 6 LEU H . . 3.340 1.892 1.865 1.935 . 0 0 "[ . 1 . 2]" 1
327 1 5 VAL H 1 6 LEU H . . 4.140 2.814 2.799 2.835 . 0 0 "[ . 1 . 2]" 1
328 1 6 LEU H 1 6 LEU MD2 . . 3.340 2.147 2.026 2.194 . 0 0 "[ . 1 . 2]" 1
329 1 6 LEU H 1 6 LEU HB2 . . 3.940 3.582 3.578 3.588 . 0 0 "[ . 1 . 2]" 1
330 1 6 LEU H 1 7 LYS H . . 4.110 2.443 2.426 2.488 . 0 0 "[ . 1 . 2]" 1
331 1 6 LEU H 1 6 LEU HB3 . . 3.330 2.788 2.768 2.810 . 0 0 "[ . 1 . 2]" 1
332 1 5 VAL HB 1 6 LEU H . . 4.120 3.846 3.840 3.869 . 0 0 "[ . 1 . 2]" 1
333 1 12 GLY HA3 1 15 ALA H . . 4.790 4.635 4.616 4.642 . 0 0 "[ . 1 . 2]" 1
334 1 15 ALA HA 1 18 SER H . . 3.550 3.425 3.417 3.430 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 278
_Distance_constraint_stats_list.Viol_total 12020.945
_Distance_constraint_stats_list.Viol_max 4.617
_Distance_constraint_stats_list.Viol_rms 1.4173
_Distance_constraint_stats_list.Viol_average_all_restraints 2.0035
_Distance_constraint_stats_list.Viol_average_violations_only 2.1620
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 15 ALA 127.700 4.168 20 20 [***************-***+]
1 16 LEU 364.184 4.617 12 20 [********-**+********]
1 19 TRP 601.047 4.617 12 20 [***********+******-*]
1 22 ARG 109.163 3.369 16 20 [***************+**-*]
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 16 LEU QD 1 19 TRP HE3 . . 5.000 6.803 5.479 7.134 2.134 9 19 "[******-*+****** ****]" 2
2 1 16 LEU QD 1 19 TRP HZ3 . . 5.000 8.238 6.549 8.630 3.630 12 20 [***********+***-****] 2
3 1 16 LEU QD 1 19 TRP HZ2 . . 5.000 9.078 8.521 9.299 4.299 12 20 [***********+***-****] 2
4 1 16 LEU QD 1 19 TRP HH2 . . 5.000 9.255 7.986 9.617 4.617 12 20 [***********+***-****] 2
5 1 16 LEU QD 1 19 TRP HD1 . . 5.000 6.734 6.374 7.449 2.449 16 20 [********-******+****] 2
6 1 16 LEU QD 1 19 TRP HE1 . . 5.000 8.101 7.837 8.422 3.422 7 20 [******+*-***********] 2
7 1 19 TRP HE3 1 22 ARG QD . . 5.000 5.398 4.986 7.090 2.090 16 7 "[ * . ** * *- .+ 2]" 2
8 1 19 TRP HZ3 1 22 ARG QD . . 5.000 6.218 5.623 8.293 3.293 16 20 [***************+-***] 2
9 1 19 TRP HZ2 1 22 ARG QD . . 5.000 6.192 5.525 7.277 2.277 16 20 [***************+**-*] 2
10 1 19 TRP HH2 1 22 ARG QD . . 5.000 6.572 5.973 8.369 3.369 16 20 [***************+**-*] 2
11 1 19 TRP HD1 1 22 ARG QD . . 5.000 5.384 4.996 6.130 1.130 4 6 "[ +. *1 *- ** 2]" 2
12 1 19 TRP HE1 1 22 ARG QD . . 5.000 5.692 5.114 6.477 1.477 4 15 "[** +.****1**-***** 2]" 2
13 1 15 ALA MB 1 19 TRP HE3 . . 5.000 6.416 4.972 8.385 3.385 13 9 "[ * * ** * *+ .- *2]" 2
14 1 15 ALA MB 1 19 TRP HD1 . . 5.000 6.739 4.997 8.148 3.148 20 12 "[** *.* *1* **-** +]" 2
15 1 15 ALA MB 1 19 TRP HE1 . . 5.000 8.226 6.773 9.168 4.168 20 20 [**-****************+] 2
stop_
save_
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