NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629213 |
6gs5   |
34283 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gs5
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 218
_Distance_constraint_stats_list.Viol_count 435
_Distance_constraint_stats_list.Viol_total 427.352
_Distance_constraint_stats_list.Viol_max 0.275
_Distance_constraint_stats_list.Viol_rms 0.0224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.0491
_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 PHE 0.066 0.066 10 0 "[ . 1 . 2]"
1 2 VAL 0.745 0.121 15 0 "[ . 1 . 2]"
1 3 GLN 1.416 0.152 15 0 "[ . 1 . 2]"
1 4 TRP 0.912 0.152 15 0 "[ . 1 . 2]"
1 5 PHE 0.626 0.049 13 0 "[ . 1 . 2]"
1 6 SER 0.774 0.081 15 0 "[ . 1 . 2]"
1 7 LYS 2.054 0.122 12 0 "[ . 1 . 2]"
1 8 PHE 6.006 0.214 8 0 "[ . 1 . 2]"
1 9 LEU 7.910 0.275 20 0 "[ . 1 . 2]"
1 10 GLY 2.956 0.225 12 0 "[ . 1 . 2]"
1 11 ARG 4.148 0.234 11 0 "[ . 1 . 2]"
1 12 ILE 3.390 0.138 17 0 "[ . 1 . 2]"
1 13 LEU 4.470 0.221 4 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 PHE HA 1 2 VAL H 3.630 . 3.630 2.666 2.213 3.588 . 0 0 "[ . 1 . 2]" 1
2 1 1 PHE QB 1 2 VAL H 3.830 . 3.830 3.211 2.000 3.896 0.066 10 0 "[ . 1 . 2]" 1
3 1 1 PHE QB 1 2 VAL HA . . 4.780 4.207 4.047 4.386 . 0 0 "[ . 1 . 2]" 1
4 1 1 PHE QB 1 2 VAL QG 4.270 . 4.270 3.309 1.866 3.951 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL H 1 2 VAL HB . . 3.780 3.453 3.334 3.563 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 2 VAL QG 3.590 . 3.590 1.927 1.868 2.018 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 3 GLN H 4.210 . 4.210 4.101 3.986 4.331 0.121 15 0 "[ . 1 . 2]" 1
8 1 2 VAL HA 1 3 GLN H 2.830 . 2.830 2.221 2.212 2.240 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL HA 1 3 GLN QB . . 4.600 4.244 3.883 4.353 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL HA 1 3 GLN QG . . 4.590 4.121 3.894 4.677 0.087 15 0 "[ . 1 . 2]" 1
11 1 2 VAL HA 1 4 TRP H 4.570 . 4.570 3.803 3.635 4.592 0.022 15 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 5 PHE HB2 . . 5.010 4.574 4.118 5.004 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL HA 1 5 PHE HB3 . . 4.520 4.516 4.432 4.555 0.035 6 0 "[ . 1 . 2]" 1
14 1 2 VAL HB 1 3 GLN H 3.900 . 3.900 3.849 3.333 3.931 0.031 6 0 "[ . 1 . 2]" 1
15 1 2 VAL HB 1 4 TRP H 4.680 . 4.680 4.523 4.322 4.695 0.015 17 0 "[ . 1 . 2]" 1
16 1 2 VAL HB 1 5 PHE HB2 5.500 . 5.500 3.290 2.767 3.758 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL HB 1 5 PHE HB3 5.150 . 5.150 2.252 1.974 2.590 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL HB 1 6 SER HA 4.930 . 4.930 4.671 4.377 4.908 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL QG 1 3 GLN H 3.550 . 3.550 3.434 2.962 3.555 0.005 3 0 "[ . 1 . 2]" 1
20 1 2 VAL QG 1 3 GLN HA 5.500 . 5.500 4.526 4.464 4.584 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL QG 1 3 GLN QB 5.500 . 5.500 4.774 4.358 4.862 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL QG 1 3 GLN QG 5.010 . 5.010 4.653 4.441 5.021 0.011 15 0 "[ . 1 . 2]" 1
23 1 2 VAL QG 1 4 TRP H 4.130 . 4.130 4.012 3.643 4.142 0.012 4 0 "[ . 1 . 2]" 1
24 1 2 VAL QG 1 4 TRP HB3 5.060 . 5.060 4.924 4.531 5.068 0.008 17 0 "[ . 1 . 2]" 1
25 1 2 VAL QG 1 5 PHE H 4.090 . 4.090 3.134 2.732 3.335 . 0 0 "[ . 1 . 2]" 1
26 1 2 VAL QG 1 5 PHE HB2 4.840 . 4.840 2.388 1.971 2.710 . 0 0 "[ . 1 . 2]" 1
27 1 2 VAL QG 1 5 PHE HB3 . . 3.480 2.397 2.125 2.635 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLN H 1 3 GLN HA 3.120 . 3.120 2.984 2.968 2.997 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLN H 1 3 GLN QB 2.910 . 2.910 2.474 2.088 2.660 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLN H 1 3 GLN QG 3.430 . 3.430 2.186 1.936 3.502 0.072 15 0 "[ . 1 . 2]" 1
31 1 3 GLN H 1 4 TRP H 3.450 . 3.450 2.163 2.044 2.469 . 0 0 "[ . 1 . 2]" 1
32 1 3 GLN H 1 4 TRP HA 4.970 . 4.970 4.923 4.824 5.053 0.083 15 0 "[ . 1 . 2]" 1
33 1 3 GLN H 1 4 TRP HB2 4.610 . 4.610 3.885 3.715 4.205 . 0 0 "[ . 1 . 2]" 1
34 1 3 GLN H 1 4 TRP HB3 5.230 . 5.230 5.138 4.882 5.256 0.026 20 0 "[ . 1 . 2]" 1
35 1 3 GLN H 1 5 PHE H 4.990 . 4.990 3.598 3.182 3.751 . 0 0 "[ . 1 . 2]" 1
36 1 3 GLN H 1 6 SER H 5.500 . 5.500 4.369 4.030 4.494 . 0 0 "[ . 1 . 2]" 1
37 1 3 GLN HA 1 3 GLN QG . . 3.420 3.218 2.125 3.301 . 0 0 "[ . 1 . 2]" 1
38 1 3 GLN HA 1 4 TRP H 3.600 . 3.600 3.541 3.497 3.571 . 0 0 "[ . 1 . 2]" 1
39 1 3 GLN HA 1 6 SER H 3.720 . 3.720 3.587 3.512 3.683 . 0 0 "[ . 1 . 2]" 1
40 1 3 GLN HA 1 6 SER QB 4.460 . 4.460 2.830 2.474 3.516 . 0 0 "[ . 1 . 2]" 1
41 1 3 GLN QB 1 4 TRP H 3.680 . 3.680 3.347 2.219 3.555 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLN QB 1 4 TRP HA 5.500 . 5.500 4.552 3.738 4.702 . 0 0 "[ . 1 . 2]" 1
43 1 3 GLN QB 1 4 TRP HB2 5.050 . 5.050 4.747 3.491 4.990 . 0 0 "[ . 1 . 2]" 1
44 1 3 GLN QB 1 5 PHE H 5.240 . 5.240 5.070 4.152 5.248 0.008 14 0 "[ . 1 . 2]" 1
45 1 3 GLN QB 1 6 SER H 5.010 . 5.010 5.006 4.665 5.062 0.052 12 0 "[ . 1 . 2]" 1
46 1 3 GLN QB 1 6 SER QB 5.090 . 5.090 4.446 4.143 4.999 . 0 0 "[ . 1 . 2]" 1
47 1 3 GLN QB 1 7 LYS H 5.500 . 5.500 5.313 5.018 5.517 0.017 8 0 "[ . 1 . 2]" 1
48 1 3 GLN QG 1 4 TRP H 4.300 . 4.300 2.013 1.856 4.087 . 0 0 "[ . 1 . 2]" 1
49 1 3 GLN QG 1 4 TRP HA 5.040 . 5.040 3.217 2.990 5.192 0.152 15 0 "[ . 1 . 2]" 1
50 1 3 GLN QG 1 4 TRP HB2 5.500 . 5.500 2.946 2.683 5.548 0.048 15 0 "[ . 1 . 2]" 1
51 1 3 GLN QG 1 5 PHE H 5.500 . 5.500 4.147 3.981 5.548 0.048 15 0 "[ . 1 . 2]" 1
52 1 3 GLN QG 1 6 SER H 5.450 . 5.450 4.870 4.745 5.235 . 0 0 "[ . 1 . 2]" 1
53 1 3 GLN QG 1 7 LYS QD 5.500 . 5.500 5.203 4.600 5.489 . 0 0 "[ . 1 . 2]" 1
54 1 3 GLN QG 1 7 LYS QE 5.500 . 5.500 4.492 3.058 5.462 . 0 0 "[ . 1 . 2]" 1
55 1 4 TRP H 1 4 TRP HB2 3.410 . 3.410 1.986 1.944 2.035 . 0 0 "[ . 1 . 2]" 1
56 1 4 TRP H 1 4 TRP HB3 3.420 . 3.420 3.152 2.973 3.303 . 0 0 "[ . 1 . 2]" 1
57 1 4 TRP H 1 5 PHE H . . 3.480 2.455 2.336 2.573 . 0 0 "[ . 1 . 2]" 1
58 1 4 TRP H 1 5 PHE HB2 5.450 . 5.450 4.437 4.185 4.748 . 0 0 "[ . 1 . 2]" 1
59 1 4 TRP H 1 5 PHE HB3 5.500 . 5.500 4.941 4.613 5.276 . 0 0 "[ . 1 . 2]" 1
60 1 4 TRP H 1 6 SER H 5.210 . 5.210 3.822 3.714 3.962 . 0 0 "[ . 1 . 2]" 1
61 1 4 TRP HA 1 5 PHE H 3.930 . 3.930 3.542 3.514 3.572 . 0 0 "[ . 1 . 2]" 1
62 1 4 TRP HA 1 6 SER H 4.640 . 4.640 4.228 4.055 4.505 . 0 0 "[ . 1 . 2]" 1
63 1 4 TRP HA 1 7 LYS H 4.120 . 4.120 3.564 3.385 3.913 . 0 0 "[ . 1 . 2]" 1
64 1 4 TRP HA 1 7 LYS QB . . 3.950 2.856 2.387 3.514 . 0 0 "[ . 1 . 2]" 1
65 1 4 TRP HA 1 7 LYS HG2 5.500 . 5.500 4.289 3.498 4.932 . 0 0 "[ . 1 . 2]" 1
66 1 4 TRP HA 1 7 LYS HG3 4.880 . 4.880 2.839 2.043 3.429 . 0 0 "[ . 1 . 2]" 1
67 1 4 TRP HB2 1 5 PHE H 4.080 . 4.080 3.172 2.964 3.364 . 0 0 "[ . 1 . 2]" 1
68 1 4 TRP HB2 1 5 PHE HB2 5.500 . 5.500 4.712 4.489 4.921 . 0 0 "[ . 1 . 2]" 1
69 1 4 TRP HB2 1 6 SER H 5.140 . 5.140 5.147 5.058 5.221 0.081 15 0 "[ . 1 . 2]" 1
70 1 4 TRP HB3 1 5 PHE H 3.950 . 3.950 2.980 2.625 3.231 . 0 0 "[ . 1 . 2]" 1
71 1 4 TRP HB3 1 5 PHE HA . . 4.310 4.013 3.929 4.112 . 0 0 "[ . 1 . 2]" 1
72 1 4 TRP HB3 1 5 PHE HB3 5.500 . 5.500 5.345 5.107 5.533 0.033 13 0 "[ . 1 . 2]" 1
73 1 4 TRP HB3 1 6 SER H 5.500 . 5.500 5.031 4.804 5.300 . 0 0 "[ . 1 . 2]" 1
74 1 4 TRP HB3 1 7 LYS QB 5.170 . 5.170 4.947 4.751 5.186 0.016 12 0 "[ . 1 . 2]" 1
75 1 5 PHE H 1 5 PHE HB2 3.400 . 3.400 2.226 2.087 2.458 . 0 0 "[ . 1 . 2]" 1
76 1 5 PHE H 1 5 PHE HB3 3.460 . 3.460 2.714 2.488 2.893 . 0 0 "[ . 1 . 2]" 1
77 1 5 PHE H 1 6 SER H 3.300 . 3.300 2.452 2.339 2.568 . 0 0 "[ . 1 . 2]" 1
78 1 5 PHE H 1 7 LYS H 4.870 . 4.870 3.959 3.880 4.070 . 0 0 "[ . 1 . 2]" 1
79 1 5 PHE HA 1 7 LYS H 4.670 . 4.670 4.185 3.963 4.452 . 0 0 "[ . 1 . 2]" 1
80 1 5 PHE HA 1 8 PHE H 4.100 . 4.100 3.990 3.691 4.111 0.011 13 0 "[ . 1 . 2]" 1
81 1 5 PHE HA 1 8 PHE HB2 4.060 . 4.060 4.004 3.546 4.109 0.049 13 0 "[ . 1 . 2]" 1
82 1 5 PHE HA 1 9 LEU H 4.550 . 4.550 4.352 4.055 4.550 . 0 0 "[ . 1 . 2]" 1
83 1 5 PHE HB2 1 6 SER H 3.860 . 3.860 3.755 3.645 3.867 0.007 19 0 "[ . 1 . 2]" 1
84 1 5 PHE HB3 1 6 SER H 3.550 . 3.550 2.913 2.629 3.091 . 0 0 "[ . 1 . 2]" 1
85 1 5 PHE HB3 1 6 SER HA 4.930 . 4.930 4.169 4.093 4.258 . 0 0 "[ . 1 . 2]" 1
86 1 5 PHE HB3 1 7 LYS H . . 5.090 5.003 4.841 5.099 0.009 3 0 "[ . 1 . 2]" 1
87 1 6 SER H 1 6 SER QB 2.860 . 2.860 2.168 1.929 2.570 . 0 0 "[ . 1 . 2]" 1
88 1 6 SER H 1 7 LYS H . . 3.450 2.381 2.221 2.675 . 0 0 "[ . 1 . 2]" 1
89 1 6 SER H 1 7 LYS QB 4.740 . 4.740 4.112 3.805 4.553 . 0 0 "[ . 1 . 2]" 1
90 1 6 SER HA 1 9 LEU H 3.770 . 3.770 3.087 2.874 3.353 . 0 0 "[ . 1 . 2]" 1
91 1 6 SER HA 1 9 LEU HB2 . . 3.930 2.968 2.421 3.891 . 0 0 "[ . 1 . 2]" 1
92 1 6 SER HA 1 9 LEU QD . . 4.120 3.637 2.837 4.120 . 0 0 "[ . 1 . 2]" 1
93 1 6 SER HA 1 9 LEU HG . . 4.340 3.807 2.802 4.339 . 0 0 "[ . 1 . 2]" 1
94 1 6 SER HA 1 10 GLY H 3.850 . 3.850 2.035 1.939 2.228 . 0 0 "[ . 1 . 2]" 1
95 1 6 SER HA 1 10 GLY HA2 5.500 . 5.500 4.111 3.869 4.474 . 0 0 "[ . 1 . 2]" 1
96 1 6 SER HA 1 10 GLY HA3 5.500 . 5.500 3.368 3.094 3.858 . 0 0 "[ . 1 . 2]" 1
97 1 6 SER HA 1 11 ARG H 5.130 . 5.130 4.584 4.372 4.852 . 0 0 "[ . 1 . 2]" 1
98 1 6 SER QB 1 7 LYS H 3.570 . 3.570 2.963 2.757 3.562 . 0 0 "[ . 1 . 2]" 1
99 1 6 SER QB 1 7 LYS QB 5.390 . 5.390 4.556 4.236 5.185 . 0 0 "[ . 1 . 2]" 1
100 1 6 SER QB 1 7 LYS HG2 5.500 . 5.500 4.148 3.489 5.075 . 0 0 "[ . 1 . 2]" 1
101 1 6 SER QB 1 8 PHE H 5.160 . 5.160 4.581 4.434 4.786 . 0 0 "[ . 1 . 2]" 1
102 1 6 SER QB 1 10 GLY HA3 4.400 . 4.400 3.604 2.770 4.344 . 0 0 "[ . 1 . 2]" 1
103 1 7 LYS H 1 7 LYS QB 3.110 . 3.110 2.108 1.967 2.351 . 0 0 "[ . 1 . 2]" 1
104 1 7 LYS H 1 7 LYS QD 4.670 . 4.670 4.307 3.989 4.524 . 0 0 "[ . 1 . 2]" 1
105 1 7 LYS H 1 7 LYS QE 5.500 . 5.500 4.734 3.979 5.316 . 0 0 "[ . 1 . 2]" 1
106 1 7 LYS H 1 7 LYS HG2 3.800 . 3.800 2.941 2.220 3.526 . 0 0 "[ . 1 . 2]" 1
107 1 7 LYS H 1 7 LYS HG3 4.380 . 4.380 3.095 2.606 3.504 . 0 0 "[ . 1 . 2]" 1
108 1 7 LYS H 1 8 PHE H . . 3.430 2.674 2.595 2.789 . 0 0 "[ . 1 . 2]" 1
109 1 7 LYS H 1 8 PHE HB2 5.250 . 5.250 4.431 4.347 4.608 . 0 0 "[ . 1 . 2]" 1
110 1 7 LYS H 1 9 LEU QD 5.500 . 5.500 5.383 5.157 5.517 0.017 17 0 "[ . 1 . 2]" 1
111 1 7 LYS HA 1 7 LYS QE 5.500 . 5.500 4.074 2.945 4.605 . 0 0 "[ . 1 . 2]" 1
112 1 7 LYS HA 1 7 LYS HG2 . . 4.120 2.178 1.967 2.447 . 0 0 "[ . 1 . 2]" 1
113 1 7 LYS HA 1 7 LYS HG3 . . 4.050 3.453 3.207 3.681 . 0 0 "[ . 1 . 2]" 1
114 1 7 LYS HA 1 8 PHE H 3.730 . 3.730 3.474 3.445 3.514 . 0 0 "[ . 1 . 2]" 1
115 1 7 LYS QB 1 8 PHE H 3.380 . 3.380 2.957 2.808 3.069 . 0 0 "[ . 1 . 2]" 1
116 1 7 LYS QB 1 8 PHE HB2 . . 5.100 3.660 3.564 3.727 . 0 0 "[ . 1 . 2]" 1
117 1 7 LYS QB 1 8 PHE HB3 . . 5.040 5.087 5.025 5.117 0.077 14 0 "[ . 1 . 2]" 1
118 1 7 LYS QB 1 9 LEU H 5.200 . 5.200 4.713 4.498 4.902 . 0 0 "[ . 1 . 2]" 1
119 1 7 LYS QB 1 10 GLY H 5.500 . 5.500 5.537 5.475 5.622 0.122 12 0 "[ . 1 . 2]" 1
120 1 7 LYS HG2 1 8 PHE H 4.890 . 4.890 4.780 4.440 4.933 0.043 19 0 "[ . 1 . 2]" 1
121 1 7 LYS HG3 1 8 PHE H 5.340 . 5.340 5.074 4.753 5.316 . 0 0 "[ . 1 . 2]" 1
122 1 8 PHE H 1 8 PHE HB2 3.150 . 3.150 2.267 2.151 2.361 . 0 0 "[ . 1 . 2]" 1
123 1 8 PHE H 1 8 PHE HB3 3.090 . 3.090 3.128 3.056 3.197 0.107 12 0 "[ . 1 . 2]" 1
124 1 8 PHE H 1 9 LEU H 3.400 . 3.400 2.001 1.863 2.101 . 0 0 "[ . 1 . 2]" 1
125 1 8 PHE H 1 9 LEU HA 4.900 . 4.900 4.784 4.671 4.851 . 0 0 "[ . 1 . 2]" 1
126 1 8 PHE H 1 9 LEU HB2 4.410 . 4.410 4.332 4.192 4.624 0.214 8 0 "[ . 1 . 2]" 1
127 1 8 PHE H 1 9 LEU HB3 5.500 . 5.500 5.053 3.469 5.583 0.083 2 0 "[ . 1 . 2]" 1
128 1 8 PHE H 1 9 LEU QD 5.400 . 5.400 4.285 4.005 4.895 . 0 0 "[ . 1 . 2]" 1
129 1 8 PHE H 1 10 GLY H 4.130 . 4.130 3.533 3.281 3.804 . 0 0 "[ . 1 . 2]" 1
130 1 8 PHE H 1 11 ARG H 5.140 . 5.140 4.269 4.050 4.478 . 0 0 "[ . 1 . 2]" 1
131 1 8 PHE H 1 11 ARG QB 5.500 . 5.500 4.797 3.904 5.201 . 0 0 "[ . 1 . 2]" 1
132 1 8 PHE H 1 11 ARG HD2 5.500 . 5.500 5.493 5.173 5.566 0.066 6 0 "[ . 1 . 2]" 1
133 1 8 PHE H 1 11 ARG HG2 5.500 . 5.500 4.553 3.557 5.526 0.026 8 0 "[ . 1 . 2]" 1
134 1 8 PHE HA 1 9 LEU H 3.940 . 3.940 3.531 3.479 3.574 . 0 0 "[ . 1 . 2]" 1
135 1 8 PHE HA 1 11 ARG H 4.230 . 4.230 4.057 3.820 4.234 0.004 10 0 "[ . 1 . 2]" 1
136 1 8 PHE HA 1 11 ARG QB . . 4.130 3.316 2.707 3.525 . 0 0 "[ . 1 . 2]" 1
137 1 8 PHE HA 1 12 ILE MD 5.480 . 5.480 4.482 4.245 5.125 . 0 0 "[ . 1 . 2]" 1
138 1 8 PHE HA 1 12 ILE HG12 5.500 . 5.500 5.025 4.414 5.406 . 0 0 "[ . 1 . 2]" 1
139 1 8 PHE HB2 1 9 LEU H 3.470 . 3.470 3.205 3.047 3.279 . 0 0 "[ . 1 . 2]" 1
140 1 8 PHE HB2 1 9 LEU HA 5.330 . 5.330 5.308 5.205 5.383 0.053 18 0 "[ . 1 . 2]" 1
141 1 8 PHE HB2 1 9 LEU QD 5.500 . 5.500 4.323 3.703 5.633 0.133 16 0 "[ . 1 . 2]" 1
142 1 8 PHE HB2 1 10 GLY H 5.500 . 5.500 5.429 5.233 5.608 0.108 17 0 "[ . 1 . 2]" 1
143 1 8 PHE HB3 1 9 LEU H 3.560 . 3.560 2.918 2.576 3.208 . 0 0 "[ . 1 . 2]" 1
144 1 8 PHE HB3 1 9 LEU HA 5.500 . 5.500 4.047 3.975 4.103 . 0 0 "[ . 1 . 2]" 1
145 1 8 PHE HB3 1 9 LEU HB2 4.940 . 4.940 4.720 4.308 4.946 0.006 2 0 "[ . 1 . 2]" 1
146 1 8 PHE HB3 1 9 LEU HB3 5.500 . 5.500 5.104 4.500 5.434 . 0 0 "[ . 1 . 2]" 1
147 1 8 PHE HB3 1 10 GLY H 5.500 . 5.500 5.273 4.981 5.545 0.045 20 0 "[ . 1 . 2]" 1
148 1 8 PHE HB3 1 12 ILE MD 5.500 . 5.500 4.397 3.966 4.844 . 0 0 "[ . 1 . 2]" 1
149 1 8 PHE HB3 1 12 ILE HG13 5.500 . 5.500 5.329 5.085 5.516 0.016 18 0 "[ . 1 . 2]" 1
150 1 9 LEU H 1 9 LEU HB2 3.020 . 3.020 2.585 2.423 2.957 . 0 0 "[ . 1 . 2]" 1
151 1 9 LEU H 1 9 LEU HB3 3.540 . 3.540 3.164 1.925 3.587 0.047 10 0 "[ . 1 . 2]" 1
152 1 9 LEU H 1 9 LEU QD 3.790 . 3.790 3.080 2.769 3.631 . 0 0 "[ . 1 . 2]" 1
153 1 9 LEU H 1 9 LEU HG 3.530 . 3.530 2.455 1.935 3.805 0.275 20 0 "[ . 1 . 2]" 1
154 1 9 LEU H 1 10 GLY H 3.400 . 3.400 2.420 2.363 2.520 . 0 0 "[ . 1 . 2]" 1
155 1 9 LEU H 1 10 GLY HA3 5.470 . 5.470 4.680 4.616 4.803 . 0 0 "[ . 1 . 2]" 1
156 1 9 LEU H 1 12 ILE MD 5.500 . 5.500 4.849 4.575 5.406 . 0 0 "[ . 1 . 2]" 1
157 1 9 LEU H 1 12 ILE HG13 5.500 . 5.500 4.572 4.282 4.747 . 0 0 "[ . 1 . 2]" 1
158 1 9 LEU H 1 13 LEU QD 5.420 . 5.420 4.623 4.218 5.487 0.067 16 0 "[ . 1 . 2]" 1
159 1 9 LEU HA 1 9 LEU QD . . 3.230 2.070 1.925 2.206 . 0 0 "[ . 1 . 2]" 1
160 1 9 LEU HA 1 9 LEU HG . . 3.530 3.254 3.114 3.479 . 0 0 "[ . 1 . 2]" 1
161 1 9 LEU HA 1 12 ILE HB . . 3.920 3.862 3.488 3.971 0.051 8 0 "[ . 1 . 2]" 1
162 1 9 LEU HA 1 12 ILE MD . . 4.330 2.897 2.722 3.347 . 0 0 "[ . 1 . 2]" 1
163 1 9 LEU HA 1 12 ILE HG12 . . 4.150 4.011 3.761 4.174 0.024 16 0 "[ . 1 . 2]" 1
164 1 9 LEU HA 1 12 ILE HG13 . . 4.310 2.369 2.186 2.532 . 0 0 "[ . 1 . 2]" 1
165 1 9 LEU HA 1 13 LEU QD . . 4.540 2.858 2.399 3.910 . 0 0 "[ . 1 . 2]" 1
166 1 9 LEU HB2 1 9 LEU HG . . 2.830 2.590 2.407 3.004 0.174 20 0 "[ . 1 . 2]" 1
167 1 9 LEU HB2 1 10 GLY H 3.550 . 3.550 2.700 2.147 3.775 0.225 12 0 "[ . 1 . 2]" 1
168 1 9 LEU QD 1 13 LEU QD . . 2.700 2.494 1.779 2.758 0.058 11 0 "[ . 1 . 2]" 1
169 1 9 LEU HG 1 10 GLY H 3.850 . 3.850 3.507 2.327 3.919 0.069 6 0 "[ . 1 . 2]" 1
170 1 9 LEU HG 1 11 ARG H 5.500 . 5.500 5.240 4.530 5.509 0.009 11 0 "[ . 1 . 2]" 1
171 1 10 GLY H 1 10 GLY HA2 2.900 . 2.900 2.828 2.801 2.876 . 0 0 "[ . 1 . 2]" 1
172 1 10 GLY H 1 10 GLY HA3 2.910 . 2.910 2.353 2.346 2.360 . 0 0 "[ . 1 . 2]" 1
173 1 10 GLY H 1 11 ARG QB 4.790 . 4.790 4.590 4.102 4.816 0.026 6 0 "[ . 1 . 2]" 1
174 1 10 GLY HA2 1 13 LEU HB2 . . 4.350 2.415 2.197 2.716 . 0 0 "[ . 1 . 2]" 1
175 1 10 GLY HA3 1 11 ARG H 4.170 . 4.170 3.025 2.982 3.077 . 0 0 "[ . 1 . 2]" 1
176 1 10 GLY HA3 1 13 LEU HB2 5.300 . 5.300 4.089 3.813 4.307 . 0 0 "[ . 1 . 2]" 1
177 1 10 GLY HA3 1 13 LEU QD 5.500 . 5.500 4.464 3.327 5.239 . 0 0 "[ . 1 . 2]" 1
178 1 11 ARG H 1 11 ARG QB 2.860 . 2.860 2.250 1.906 2.480 . 0 0 "[ . 1 . 2]" 1
179 1 11 ARG H 1 11 ARG HG2 3.630 . 3.630 2.361 1.865 3.338 . 0 0 "[ . 1 . 2]" 1
180 1 11 ARG H 1 11 ARG HG3 . . 4.110 3.681 3.175 4.205 0.095 20 0 "[ . 1 . 2]" 1
181 1 11 ARG HA 1 11 ARG HD2 . . 4.260 3.686 2.095 4.494 0.234 11 0 "[ . 1 . 2]" 1
182 1 11 ARG HA 1 11 ARG HG2 . . 4.050 3.518 2.958 3.761 . 0 0 "[ . 1 . 2]" 1
183 1 11 ARG HA 1 11 ARG HG3 . . 4.080 3.587 3.228 3.847 . 0 0 "[ . 1 . 2]" 1
184 1 11 ARG HA 1 13 LEU H 4.930 . 4.930 4.681 4.043 4.961 0.031 13 0 "[ . 1 . 2]" 1
185 1 11 ARG QB 1 12 ILE HG12 5.370 . 5.370 3.174 2.395 4.035 . 0 0 "[ . 1 . 2]" 1
186 1 11 ARG QB 1 12 ILE HG13 5.120 . 5.120 3.601 2.971 4.329 . 0 0 "[ . 1 . 2]" 1
187 1 11 ARG QB 1 13 LEU QD 5.170 . 5.170 5.220 5.120 5.391 0.221 4 0 "[ . 1 . 2]" 1
188 1 11 ARG HG2 1 12 ILE MD 5.300 . 5.300 4.177 3.003 5.332 0.032 5 0 "[ . 1 . 2]" 1
189 1 11 ARG HG2 1 12 ILE HG12 5.170 . 5.170 3.313 1.930 4.881 . 0 0 "[ . 1 . 2]" 1
190 1 11 ARG HG2 1 12 ILE HG13 4.640 . 4.640 3.431 1.999 4.708 0.068 5 0 "[ . 1 . 2]" 1
191 1 11 ARG HG3 1 12 ILE HG12 5.500 . 5.500 3.656 2.009 5.264 . 0 0 "[ . 1 . 2]" 1
192 1 12 ILE H 1 12 ILE HB 3.130 . 3.130 2.952 2.625 3.167 0.037 6 0 "[ . 1 . 2]" 1
193 1 12 ILE H 1 12 ILE MD 4.320 . 4.320 3.631 3.614 3.654 . 0 0 "[ . 1 . 2]" 1
194 1 12 ILE H 1 12 ILE HG12 3.420 . 3.420 2.603 2.373 2.883 . 0 0 "[ . 1 . 2]" 1
195 1 12 ILE H 1 12 ILE HG13 3.520 . 3.520 1.931 1.882 2.082 . 0 0 "[ . 1 . 2]" 1
196 1 12 ILE H 1 12 ILE MG . . 3.730 3.749 3.712 3.793 0.063 4 0 "[ . 1 . 2]" 1
197 1 12 ILE H 1 13 LEU H . . 3.000 2.018 1.905 2.372 . 0 0 "[ . 1 . 2]" 1
198 1 12 ILE H 1 13 LEU QD 5.070 . 5.070 3.082 2.858 3.291 . 0 0 "[ . 1 . 2]" 1
199 1 12 ILE HA 1 12 ILE MD . . 4.110 3.856 3.543 3.994 . 0 0 "[ . 1 . 2]" 1
200 1 12 ILE HA 1 12 ILE HG12 . . 4.080 2.911 2.580 3.127 . 0 0 "[ . 1 . 2]" 1
201 1 12 ILE HA 1 12 ILE HG13 . . 4.330 3.615 3.545 3.689 . 0 0 "[ . 1 . 2]" 1
202 1 12 ILE HA 1 12 ILE MG 3.080 . 3.080 2.144 1.995 2.287 . 0 0 "[ . 1 . 2]" 1
203 1 12 ILE HA 1 13 LEU H 3.760 . 3.760 3.516 3.445 3.543 . 0 0 "[ . 1 . 2]" 1
204 1 12 ILE HA 1 13 LEU QD . . 5.240 4.241 3.893 4.537 . 0 0 "[ . 1 . 2]" 1
205 1 12 ILE HB 1 13 LEU H 3.430 . 3.430 2.911 2.622 3.176 . 0 0 "[ . 1 . 2]" 1
206 1 12 ILE MD 1 12 ILE MG 3.320 . 3.320 1.869 1.721 1.998 0.079 17 0 "[ . 1 . 2]" 1
207 1 12 ILE MD 1 13 LEU H 4.980 . 4.980 4.443 4.126 5.004 0.024 17 0 "[ . 1 . 2]" 1
208 1 12 ILE MD 1 13 LEU HG 5.500 . 5.500 5.516 5.371 5.576 0.076 16 0 "[ . 1 . 2]" 1
209 1 12 ILE HG12 1 13 LEU H 4.320 . 4.320 4.227 3.999 4.366 0.046 14 0 "[ . 1 . 2]" 1
210 1 12 ILE HG12 1 13 LEU QD 4.230 . 4.230 4.280 4.204 4.368 0.138 17 0 "[ . 1 . 2]" 1
211 1 12 ILE HG13 1 13 LEU H 3.990 . 3.990 3.262 2.799 4.005 0.015 17 0 "[ . 1 . 2]" 1
212 1 13 LEU H 1 13 LEU HB2 2.990 . 2.990 2.019 1.937 2.512 . 0 0 "[ . 1 . 2]" 1
213 1 13 LEU H 1 13 LEU QD 3.880 . 3.880 2.096 1.912 2.454 . 0 0 "[ . 1 . 2]" 1
214 1 13 LEU H 1 13 LEU HG . . 3.770 3.492 1.917 3.818 0.048 12 0 "[ . 1 . 2]" 1
215 1 13 LEU HA 1 13 LEU QD . . 2.990 2.556 1.818 2.941 . 0 0 "[ . 1 . 2]" 1
216 1 13 LEU HA 1 13 LEU HG . . 3.420 2.515 2.022 3.561 0.141 4 0 "[ . 1 . 2]" 1
217 1 13 LEU HB2 1 13 LEU QD . . 3.100 2.144 2.011 2.499 . 0 0 "[ . 1 . 2]" 1
218 1 13 LEU HB3 1 13 LEU HG 2.830 . 2.830 2.656 2.470 2.989 0.159 17 0 "[ . 1 . 2]" 1
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