NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623224 |
5nwu   |
34132 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nwu
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 254
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 9.438
_Distance_constraint_stats_list.Viol_max 0.029
_Distance_constraint_stats_list.Viol_rms 0.0013
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0093
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 11 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.001 0.000 15 0 "[ . 1 . 2]"
1 20 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLU 0.098 0.014 12 0 "[ . 1 . 2]"
1 27 LEU 0.001 0.001 17 0 "[ . 1 . 2]"
1 28 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.008 0.003 5 0 "[ . 1 . 2]"
1 30 TRP 0.359 0.029 20 0 "[ . 1 . 2]"
1 31 ALA 0.136 0.020 16 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.226 0.029 20 0 "[ . 1 . 2]"
1 34 TRP 0.006 0.002 7 0 "[ . 1 . 2]"
1 35 ASN 0.003 0.002 6 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 2 ILE H 1 2 ILE QG . . 4.680 2.657 2.039 3.978 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE MG . . 3.930 2.312 1.925 2.913 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HA 1 2 ILE HB . . 2.400 2.357 2.208 2.397 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE HB 1 3 GLY H . . 4.730 4.140 1.973 4.625 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE MG 1 3 GLY H . . 4.440 3.852 1.958 4.365 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLY H 1 4 ALA H . . 4.270 2.495 2.085 2.825 . 0 0 "[ . 1 . 2]" 1
7 1 4 ALA H 1 4 ALA MB . . 3.360 2.092 1.955 2.228 . 0 0 "[ . 1 . 2]" 1
8 1 4 ALA H 1 5 LEU H . . 3.830 2.486 2.255 2.780 . 0 0 "[ . 1 . 2]" 1
9 1 4 ALA HA 1 6 PHE H . . 5.250 4.102 3.555 4.641 . 0 0 "[ . 1 . 2]" 1
10 1 4 ALA MB 1 5 LEU H . . 3.950 2.916 2.413 3.255 . 0 0 "[ . 1 . 2]" 1
11 1 5 LEU H 1 5 LEU HB2 . . 3.650 2.167 1.986 2.691 . 0 0 "[ . 1 . 2]" 1
12 1 5 LEU H 1 5 LEU HB3 . . 3.650 3.023 2.229 3.532 . 0 0 "[ . 1 . 2]" 1
13 1 5 LEU H 1 5 LEU MD1 . . 4.910 3.739 2.228 4.285 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 5 LEU QD . . 4.260 3.207 2.219 3.685 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 5 LEU MD2 . . 4.910 3.816 2.322 4.359 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 6 PHE H . . 3.720 2.648 2.483 2.929 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU HA 1 5 LEU QD . . 2.720 2.226 1.952 2.706 . 0 0 "[ . 1 . 2]" 1
18 1 6 PHE H 1 6 PHE QB . . 3.490 2.000 1.927 2.111 . 0 0 "[ . 1 . 2]" 1
19 1 6 PHE H 1 6 PHE QD . . 5.090 3.789 2.900 4.083 . 0 0 "[ . 1 . 2]" 1
20 1 6 PHE H 1 7 LEU H . . 3.980 2.656 2.313 2.934 . 0 0 "[ . 1 . 2]" 1
21 1 6 PHE H 1 8 GLY H . . 4.490 4.084 3.770 4.382 . 0 0 "[ . 1 . 2]" 1
22 1 6 PHE HA 1 6 PHE QB . . 2.700 2.427 2.219 2.584 . 0 0 "[ . 1 . 2]" 1
23 1 6 PHE QB 1 8 GLY H . . 5.220 4.641 4.322 4.946 . 0 0 "[ . 1 . 2]" 1
24 1 6 PHE QD 1 7 LEU H . . 5.500 3.729 2.541 4.501 . 0 0 "[ . 1 . 2]" 1
25 1 6 PHE QD 1 10 LEU QD . . 4.100 3.088 2.378 4.012 . 0 0 "[ . 1 . 2]" 1
26 1 6 PHE QE 1 10 LEU QD . . 3.870 2.938 2.168 3.826 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU H 1 7 LEU QB . . 2.770 2.074 1.959 2.283 . 0 0 "[ . 1 . 2]" 1
28 1 7 LEU H 1 8 GLY H . . 3.240 2.652 2.495 2.798 . 0 0 "[ . 1 . 2]" 1
29 1 7 LEU HA 1 7 LEU QD . . 3.280 2.484 1.995 3.058 . 0 0 "[ . 1 . 2]" 1
30 1 7 LEU HA 1 10 LEU QB . . 3.990 3.481 2.102 3.989 . 0 0 "[ . 1 . 2]" 1
31 1 7 LEU HA 1 10 LEU QD . . 4.320 2.665 1.943 3.740 . 0 0 "[ . 1 . 2]" 1
32 1 7 LEU QB 1 8 GLY H . . 3.580 2.826 2.596 3.012 . 0 0 "[ . 1 . 2]" 1
33 1 8 GLY H 1 9 PHE QB . . 5.500 4.204 3.828 4.773 . 0 0 "[ . 1 . 2]" 1
34 1 9 PHE H 1 9 PHE QB . . 3.180 2.047 1.927 2.369 . 0 0 "[ . 1 . 2]" 1
35 1 9 PHE H 1 9 PHE QD . . 4.880 3.581 2.403 4.083 . 0 0 "[ . 1 . 2]" 1
36 1 9 PHE H 1 10 LEU H . . 3.750 2.748 2.523 2.952 . 0 0 "[ . 1 . 2]" 1
37 1 9 PHE HA 1 9 PHE QD . . 2.900 2.216 2.007 2.696 . 0 0 "[ . 1 . 2]" 1
38 1 9 PHE QB 1 10 LEU H . . 3.800 2.312 2.140 2.795 . 0 0 "[ . 1 . 2]" 1
39 1 9 PHE QB 1 10 LEU QB . . 4.270 3.815 3.397 4.251 . 0 0 "[ . 1 . 2]" 1
40 1 9 PHE QD 1 10 LEU H . . 4.600 4.122 3.291 4.553 . 0 0 "[ . 1 . 2]" 1
41 1 10 LEU H 1 10 LEU HB2 . . 3.720 3.010 2.567 3.484 . 0 0 "[ . 1 . 2]" 1
42 1 10 LEU H 1 10 LEU HB3 . . 3.720 2.753 1.998 3.571 . 0 0 "[ . 1 . 2]" 1
43 1 10 LEU H 1 10 LEU QD . . 4.100 2.954 1.934 3.620 . 0 0 "[ . 1 . 2]" 1
44 1 10 LEU H 1 10 LEU HG . . 3.800 2.779 1.969 3.800 . 0 0 "[ . 1 . 2]" 1
45 1 10 LEU HA 1 10 LEU QB . . 2.310 2.203 2.119 2.308 . 0 0 "[ . 1 . 2]" 1
46 1 10 LEU HA 1 10 LEU QD . . 3.640 2.630 1.992 3.192 . 0 0 "[ . 1 . 2]" 1
47 1 10 LEU HA 1 13 ALA H . . 3.610 3.283 2.931 3.601 . 0 0 "[ . 1 . 2]" 1
48 1 10 LEU HA 1 13 ALA MB . . 3.660 2.808 2.113 3.606 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU QB 1 11 GLY H . . 3.820 3.168 2.543 3.647 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU QD 1 11 GLY H . . 5.500 3.523 1.847 4.226 . 0 0 "[ . 1 . 2]" 1
51 1 10 LEU HG 1 11 GLY H . . 4.630 3.496 1.998 4.437 . 0 0 "[ . 1 . 2]" 1
52 1 11 GLY H 1 12 ALA H . . 3.820 2.731 2.428 2.871 . 0 0 "[ . 1 . 2]" 1
53 1 11 GLY H 1 12 ALA MB . . 5.270 4.275 3.985 4.452 . 0 0 "[ . 1 . 2]" 1
54 1 12 ALA H 1 12 ALA MB . . 3.480 2.054 1.933 2.168 . 0 0 "[ . 1 . 2]" 1
55 1 12 ALA H 1 13 ALA H . . 3.750 2.647 2.436 2.795 . 0 0 "[ . 1 . 2]" 1
56 1 12 ALA H 1 13 ALA MB . . 4.600 4.194 3.979 4.360 . 0 0 "[ . 1 . 2]" 1
57 1 12 ALA HA 1 16 LYS H . . 4.960 4.348 3.773 4.896 . 0 0 "[ . 1 . 2]" 1
58 1 12 ALA MB 1 13 ALA H . . 3.680 2.621 2.456 2.746 . 0 0 "[ . 1 . 2]" 1
59 1 13 ALA H 1 13 ALA MB . . 3.290 2.039 1.931 2.163 . 0 0 "[ . 1 . 2]" 1
60 1 13 ALA H 1 14 GLY H . . 3.430 2.618 2.496 2.723 . 0 0 "[ . 1 . 2]" 1
61 1 13 ALA HA 1 16 LYS H . . 5.500 3.577 3.329 3.955 . 0 0 "[ . 1 . 2]" 1
62 1 13 ALA HA 1 17 LYS H . . 5.500 3.926 2.310 4.530 . 0 0 "[ . 1 . 2]" 1
63 1 13 ALA MB 1 14 GLY H . . 3.680 2.930 2.687 3.044 . 0 0 "[ . 1 . 2]" 1
64 1 14 GLY H 1 15 SER H . . 3.280 2.796 2.588 3.049 . 0 0 "[ . 1 . 2]" 1
65 1 14 GLY HA3 1 15 SER H . . 2.700 2.676 2.645 2.699 . 0 0 "[ . 1 . 2]" 1
66 1 15 SER H 1 15 SER QB . . 3.540 2.345 2.024 2.890 . 0 0 "[ . 1 . 2]" 1
67 1 15 SER QB 1 16 LYS H . . 4.580 2.948 2.222 3.761 . 0 0 "[ . 1 . 2]" 1
68 1 16 LYS H 1 16 LYS QD . . 4.700 4.108 3.172 4.386 . 0 0 "[ . 1 . 2]" 1
69 1 16 LYS H 1 16 LYS HG2 . . 5.500 3.738 2.027 4.627 . 0 0 "[ . 1 . 2]" 1
70 1 16 LYS H 1 16 LYS HG3 . . 5.500 3.728 2.092 4.512 . 0 0 "[ . 1 . 2]" 1
71 1 16 LYS H 1 17 LYS H . . 3.330 2.948 2.645 3.200 . 0 0 "[ . 1 . 2]" 1
72 1 16 LYS HA 1 16 LYS QB . . 2.400 2.364 2.266 2.400 0.000 11 0 "[ . 1 . 2]" 1
73 1 16 LYS QB 1 17 LYS H . . 2.400 2.215 2.032 2.387 . 0 0 "[ . 1 . 2]" 1
74 1 17 LYS H 1 17 LYS HB2 . . 4.080 2.329 2.042 3.559 . 0 0 "[ . 1 . 2]" 1
75 1 17 LYS H 1 17 LYS QB . . 3.560 2.256 2.011 3.034 . 0 0 "[ . 1 . 2]" 1
76 1 17 LYS H 1 17 LYS HB3 . . 4.080 3.221 2.737 3.687 . 0 0 "[ . 1 . 2]" 1
77 1 17 LYS H 1 17 LYS QD . . 3.880 3.211 1.967 3.846 . 0 0 "[ . 1 . 2]" 1
78 1 17 LYS H 1 17 LYS QG . . 4.420 3.368 1.972 4.097 . 0 0 "[ . 1 . 2]" 1
79 1 17 LYS HA 1 17 LYS QB . . 2.520 2.449 2.154 2.520 . 0 0 "[ . 1 . 2]" 1
80 1 17 LYS HA 1 17 LYS QD . . 3.390 2.553 1.988 3.268 . 0 0 "[ . 1 . 2]" 1
81 1 19 LYS H 1 19 LYS QB . . 3.430 2.572 2.199 3.064 . 0 0 "[ . 1 . 2]" 1
82 1 19 LYS H 1 19 LYS QG . . 4.290 2.424 1.856 4.012 . 0 0 "[ . 1 . 2]" 1
83 1 19 LYS HA 1 19 LYS QB . . 2.310 2.284 2.141 2.310 0.000 15 0 "[ . 1 . 2]" 1
84 1 19 LYS HA 1 19 LYS QG . . 3.190 2.583 2.430 3.104 . 0 0 "[ . 1 . 2]" 1
85 1 19 LYS HB2 1 20 ASN H . . 3.550 2.611 1.963 3.510 . 0 0 "[ . 1 . 2]" 1
86 1 19 LYS HB3 1 20 ASN H . . 3.550 2.593 2.044 3.490 . 0 0 "[ . 1 . 2]" 1
87 1 20 ASN H 1 21 GLU H . . 4.500 3.899 2.209 4.457 . 0 0 "[ . 1 . 2]" 1
88 1 20 ASN QB 1 21 GLU H . . 3.760 2.983 1.978 3.734 . 0 0 "[ . 1 . 2]" 1
89 1 20 ASN QB 1 22 GLN H . . 4.300 3.122 2.097 4.280 . 0 0 "[ . 1 . 2]" 1
90 1 21 GLU H 1 21 GLU QB . . 3.430 2.233 2.070 2.662 . 0 0 "[ . 1 . 2]" 1
91 1 21 GLU H 1 21 GLU HG2 . . 4.710 3.842 1.964 4.624 . 0 0 "[ . 1 . 2]" 1
92 1 21 GLU H 1 21 GLU QG . . 3.980 3.222 1.944 3.979 . 0 0 "[ . 1 . 2]" 1
93 1 21 GLU H 1 21 GLU HG3 . . 4.710 3.649 2.551 4.487 . 0 0 "[ . 1 . 2]" 1
94 1 21 GLU H 1 22 GLN H . . 4.040 2.622 2.460 2.816 . 0 0 "[ . 1 . 2]" 1
95 1 21 GLU HA 1 21 GLU QG . . 3.640 2.401 2.028 3.362 . 0 0 "[ . 1 . 2]" 1
96 1 21 GLU HA 1 24 LEU H . . 5.500 3.281 3.138 3.424 . 0 0 "[ . 1 . 2]" 1
97 1 21 GLU HA 1 24 LEU HB2 . . 4.080 3.020 2.465 3.750 . 0 0 "[ . 1 . 2]" 1
98 1 21 GLU HA 1 24 LEU QB . . 3.570 2.732 2.402 3.092 . 0 0 "[ . 1 . 2]" 1
99 1 21 GLU HA 1 24 LEU HB3 . . 4.080 3.369 2.594 3.976 . 0 0 "[ . 1 . 2]" 1
100 1 21 GLU QB 1 22 GLN H . . 3.730 2.915 2.573 3.606 . 0 0 "[ . 1 . 2]" 1
101 1 21 GLU QG 1 22 GLN H . . 4.580 3.942 2.039 4.557 . 0 0 "[ . 1 . 2]" 1
102 1 22 GLN H 1 22 GLN QB . . 3.280 2.101 1.998 2.262 . 0 0 "[ . 1 . 2]" 1
103 1 22 GLN H 1 22 GLN QG . . 4.850 3.580 2.524 4.012 . 0 0 "[ . 1 . 2]" 1
104 1 22 GLN H 1 23 GLU H . . 3.550 2.750 2.577 2.882 . 0 0 "[ . 1 . 2]" 1
105 1 22 GLN H 1 24 LEU H . . 4.400 4.040 3.872 4.184 . 0 0 "[ . 1 . 2]" 1
106 1 22 GLN HA 1 22 GLN QG . . 3.570 2.221 1.982 2.504 . 0 0 "[ . 1 . 2]" 1
107 1 22 GLN HA 1 25 LEU H . . 4.320 3.119 2.999 3.291 . 0 0 "[ . 1 . 2]" 1
108 1 22 GLN HA 1 25 LEU HB2 . . 3.760 3.622 3.179 3.739 . 0 0 "[ . 1 . 2]" 1
109 1 22 GLN HA 1 25 LEU HB3 . . 2.590 2.452 2.342 2.589 . 0 0 "[ . 1 . 2]" 1
110 1 22 GLN HA 1 25 LEU QD . . 3.160 3.031 2.763 3.150 . 0 0 "[ . 1 . 2]" 1
111 1 22 GLN HA 1 26 GLU H . . 5.500 4.244 4.043 4.519 . 0 0 "[ . 1 . 2]" 1
112 1 22 GLN QG 1 23 GLU H . . 5.500 4.278 3.458 4.655 . 0 0 "[ . 1 . 2]" 1
113 1 22 GLN QG 1 25 LEU QD . . 3.840 2.773 2.140 3.430 . 0 0 "[ . 1 . 2]" 1
114 1 23 GLU H 1 23 GLU QB . . 2.910 2.264 2.114 2.482 . 0 0 "[ . 1 . 2]" 1
115 1 23 GLU H 1 23 GLU QG . . 2.950 2.536 2.160 2.848 . 0 0 "[ . 1 . 2]" 1
116 1 23 GLU H 1 24 LEU H . . 3.660 2.693 2.548 2.759 . 0 0 "[ . 1 . 2]" 1
117 1 23 GLU HA 1 23 GLU QG . . 2.390 2.236 2.011 2.382 . 0 0 "[ . 1 . 2]" 1
118 1 23 GLU HA 1 24 LEU H . . 3.570 3.559 3.550 3.567 . 0 0 "[ . 1 . 2]" 1
119 1 23 GLU HA 1 26 GLU H . . 3.440 3.298 3.221 3.353 . 0 0 "[ . 1 . 2]" 1
120 1 23 GLU HA 1 26 GLU QB . . 2.530 2.451 2.255 2.528 . 0 0 "[ . 1 . 2]" 1
121 1 23 GLU QB 1 24 LEU H . . 3.740 2.869 2.808 2.933 . 0 0 "[ . 1 . 2]" 1
122 1 23 GLU QG 1 24 LEU H . . 5.340 4.349 4.085 4.527 . 0 0 "[ . 1 . 2]" 1
123 1 24 LEU H 1 24 LEU HB2 . . 3.540 2.242 2.021 2.763 . 0 0 "[ . 1 . 2]" 1
124 1 24 LEU H 1 24 LEU QB . . 3.010 2.100 1.996 2.198 . 0 0 "[ . 1 . 2]" 1
125 1 24 LEU H 1 24 LEU HB3 . . 3.540 2.774 2.224 3.127 . 0 0 "[ . 1 . 2]" 1
126 1 24 LEU H 1 24 LEU QD . . 3.900 3.464 2.947 3.723 . 0 0 "[ . 1 . 2]" 1
127 1 24 LEU H 1 25 LEU H . . 3.620 2.471 2.424 2.513 . 0 0 "[ . 1 . 2]" 1
128 1 24 LEU H 1 26 GLU H . . 4.720 3.795 3.695 3.922 . 0 0 "[ . 1 . 2]" 1
129 1 24 LEU HA 1 24 LEU QD . . 3.270 2.465 1.916 3.144 . 0 0 "[ . 1 . 2]" 1
130 1 24 LEU QD 1 25 LEU H . . 4.240 3.826 2.886 4.221 . 0 0 "[ . 1 . 2]" 1
131 1 25 LEU H 1 25 LEU HB3 . . 3.630 2.222 2.141 2.389 . 0 0 "[ . 1 . 2]" 1
132 1 25 LEU H 1 25 LEU QD . . 4.440 3.601 3.441 3.694 . 0 0 "[ . 1 . 2]" 1
133 1 25 LEU H 1 26 GLU H . . 3.410 2.524 2.444 2.582 . 0 0 "[ . 1 . 2]" 1
134 1 25 LEU HA 1 27 LEU H . . 4.510 4.117 3.896 4.466 . 0 0 "[ . 1 . 2]" 1
135 1 25 LEU HA 1 28 ASP H . . 4.330 3.094 3.006 3.253 . 0 0 "[ . 1 . 2]" 1
136 1 25 LEU HA 1 28 ASP HB2 . . 4.080 2.592 2.071 3.966 . 0 0 "[ . 1 . 2]" 1
137 1 25 LEU HA 1 28 ASP QB . . 3.580 2.397 2.056 2.746 . 0 0 "[ . 1 . 2]" 1
138 1 25 LEU HA 1 28 ASP HB3 . . 4.080 3.447 2.215 3.904 . 0 0 "[ . 1 . 2]" 1
139 1 25 LEU HB2 1 26 GLU H . . 5.500 4.242 4.091 4.307 . 0 0 "[ . 1 . 2]" 1
140 1 25 LEU HB3 1 26 GLU H . . 5.440 3.079 2.936 3.150 . 0 0 "[ . 1 . 2]" 1
141 1 25 LEU QD 1 26 GLU H . . 3.980 3.533 3.156 3.980 . 0 0 "[ . 1 . 2]" 1
142 1 25 LEU QD 1 28 ASP H . . 5.430 4.537 4.251 4.659 . 0 0 "[ . 1 . 2]" 1
143 1 25 LEU HG 1 28 ASP H . . 4.410 4.295 4.166 4.389 . 0 0 "[ . 1 . 2]" 1
144 1 26 GLU H 1 26 GLU HB2 . . 3.880 2.384 2.043 3.081 . 0 0 "[ . 1 . 2]" 1
145 1 26 GLU H 1 26 GLU QB . . 3.370 2.089 2.013 2.218 . 0 0 "[ . 1 . 2]" 1
146 1 26 GLU H 1 26 GLU HB3 . . 3.880 2.687 2.040 3.499 . 0 0 "[ . 1 . 2]" 1
147 1 26 GLU H 1 26 GLU HG2 . . 4.540 4.250 2.663 4.543 0.003 11 0 "[ . 1 . 2]" 1
148 1 26 GLU H 1 26 GLU QG . . 3.900 3.753 2.583 3.903 0.003 11 0 "[ . 1 . 2]" 1
149 1 26 GLU H 1 26 GLU HG3 . . 4.540 4.233 3.477 4.460 . 0 0 "[ . 1 . 2]" 1
150 1 26 GLU H 1 27 LEU H . . 3.710 2.740 2.624 2.877 . 0 0 "[ . 1 . 2]" 1
151 1 26 GLU H 1 28 ASP H . . 4.090 4.014 3.911 4.089 . 0 0 "[ . 1 . 2]" 1
152 1 26 GLU HA 1 26 GLU QB . . 2.530 2.416 2.190 2.544 0.014 12 0 "[ . 1 . 2]" 1
153 1 26 GLU HA 1 26 GLU QG . . 3.730 2.444 2.094 3.203 . 0 0 "[ . 1 . 2]" 1
154 1 26 GLU HA 1 29 LYS H . . 4.300 3.436 3.292 3.530 . 0 0 "[ . 1 . 2]" 1
155 1 26 GLU HA 1 30 TRP H . . 4.820 4.398 4.104 4.682 . 0 0 "[ . 1 . 2]" 1
156 1 26 GLU QB 1 27 LEU H . . 3.800 2.762 2.416 3.110 . 0 0 "[ . 1 . 2]" 1
157 1 26 GLU HB2 1 27 LEU H . . 4.380 3.768 2.948 4.276 . 0 0 "[ . 1 . 2]" 1
158 1 26 GLU HB3 1 27 LEU H . . 4.380 2.878 2.470 3.653 . 0 0 "[ . 1 . 2]" 1
159 1 27 LEU H 1 27 LEU QB . . 3.160 2.049 1.983 2.118 . 0 0 "[ . 1 . 2]" 1
160 1 27 LEU H 1 27 LEU MD1 . . 4.400 4.258 4.197 4.313 . 0 0 "[ . 1 . 2]" 1
161 1 27 LEU H 1 27 LEU MD2 . . 5.500 3.476 3.251 3.662 . 0 0 "[ . 1 . 2]" 1
162 1 27 LEU H 1 27 LEU HG . . 5.500 4.431 4.302 4.504 . 0 0 "[ . 1 . 2]" 1
163 1 27 LEU H 1 28 ASP H . . 3.870 2.583 2.470 2.724 . 0 0 "[ . 1 . 2]" 1
164 1 27 LEU HA 1 27 LEU MD1 . . 4.180 2.602 2.331 2.769 . 0 0 "[ . 1 . 2]" 1
165 1 27 LEU HA 1 27 LEU MD2 . . 4.030 2.049 1.978 2.194 . 0 0 "[ . 1 . 2]" 1
166 1 27 LEU HA 1 30 TRP H . . 4.800 2.981 2.887 3.146 . 0 0 "[ . 1 . 2]" 1
167 1 27 LEU HA 1 30 TRP HB2 . . 4.580 2.572 2.209 2.899 . 0 0 "[ . 1 . 2]" 1
168 1 27 LEU HA 1 30 TRP QB . . 3.990 2.111 1.957 2.287 . 0 0 "[ . 1 . 2]" 1
169 1 27 LEU HA 1 30 TRP HB3 . . 4.580 2.256 2.056 2.464 . 0 0 "[ . 1 . 2]" 1
170 1 27 LEU HA 1 30 TRP HE3 . . 5.060 4.739 4.431 5.053 . 0 0 "[ . 1 . 2]" 1
171 1 27 LEU HA 1 31 ALA H . . 5.210 4.262 4.042 4.542 . 0 0 "[ . 1 . 2]" 1
172 1 27 LEU QB 1 28 ASP H . . 3.800 2.901 2.805 2.958 . 0 0 "[ . 1 . 2]" 1
173 1 27 LEU MD1 1 28 ASP H . . 5.500 4.072 3.780 4.245 . 0 0 "[ . 1 . 2]" 1
174 1 27 LEU MD1 1 30 TRP HD1 . . 5.500 5.345 5.112 5.500 . 14 0 "[ . 1 . 2]" 1
175 1 27 LEU MD1 1 30 TRP HE3 . . 3.340 2.995 2.704 3.340 0.000 6 0 "[ . 1 . 2]" 1
176 1 27 LEU MD1 1 30 TRP HZ3 . . 4.930 4.407 4.061 4.806 . 0 0 "[ . 1 . 2]" 1
177 1 27 LEU MD2 1 30 TRP HD1 . . 4.370 4.139 3.755 4.371 0.001 17 0 "[ . 1 . 2]" 1
178 1 27 LEU MD2 1 30 TRP HE3 . . 5.500 3.959 3.684 4.273 . 0 0 "[ . 1 . 2]" 1
179 1 27 LEU MD2 1 30 TRP HZ3 . . 5.500 5.296 4.950 5.497 . 0 0 "[ . 1 . 2]" 1
180 1 28 ASP H 1 28 ASP HB2 . . 3.760 2.239 2.002 3.324 . 0 0 "[ . 1 . 2]" 1
181 1 28 ASP H 1 28 ASP HB3 . . 3.760 2.794 2.012 3.173 . 0 0 "[ . 1 . 2]" 1
182 1 28 ASP H 1 29 LYS H . . 3.900 2.763 2.691 2.870 . 0 0 "[ . 1 . 2]" 1
183 1 28 ASP H 1 30 TRP H . . 4.860 3.854 3.738 3.988 . 0 0 "[ . 1 . 2]" 1
184 1 28 ASP HA 1 31 ALA MB . . 4.090 2.761 2.293 3.320 . 0 0 "[ . 1 . 2]" 1
185 1 28 ASP QB 1 29 LYS H . . 3.870 2.498 2.186 3.242 . 0 0 "[ . 1 . 2]" 1
186 1 28 ASP HB2 1 29 LYS H . . 4.590 3.504 3.114 4.146 . 0 0 "[ . 1 . 2]" 1
187 1 28 ASP HB3 1 29 LYS H . . 4.590 2.566 2.217 3.385 . 0 0 "[ . 1 . 2]" 1
188 1 29 LYS H 1 29 LYS HB2 . . 4.130 2.894 2.580 3.563 . 0 0 "[ . 1 . 2]" 1
189 1 29 LYS H 1 29 LYS QB . . 3.570 2.269 2.004 2.681 . 0 0 "[ . 1 . 2]" 1
190 1 29 LYS H 1 29 LYS HB3 . . 4.130 2.612 2.022 3.570 . 0 0 "[ . 1 . 2]" 1
191 1 29 LYS H 1 29 LYS QD . . 4.680 4.130 2.663 4.636 . 0 0 "[ . 1 . 2]" 1
192 1 29 LYS H 1 29 LYS QG . . 3.930 3.031 1.917 3.888 . 0 0 "[ . 1 . 2]" 1
193 1 29 LYS H 1 30 TRP H . . 3.890 2.478 2.423 2.617 . 0 0 "[ . 1 . 2]" 1
194 1 29 LYS H 1 31 ALA H . . 5.500 3.841 3.669 4.014 . 0 0 "[ . 1 . 2]" 1
195 1 29 LYS HA 1 29 LYS QB . . 2.310 2.248 2.143 2.313 0.003 5 0 "[ . 1 . 2]" 1
196 1 29 LYS QB 1 30 TRP H . . 3.750 3.071 2.799 3.673 . 0 0 "[ . 1 . 2]" 1
197 1 29 LYS HB2 1 30 TRP H . . 4.340 3.863 2.856 4.334 . 0 0 "[ . 1 . 2]" 1
198 1 29 LYS HB3 1 30 TRP H . . 4.340 3.519 2.903 4.203 . 0 0 "[ . 1 . 2]" 1
199 1 29 LYS QE 1 29 LYS QG . . 3.300 2.174 1.966 2.724 . 0 0 "[ . 1 . 2]" 1
200 1 29 LYS QG 1 30 TRP H . . 4.610 3.384 2.252 3.956 . 0 0 "[ . 1 . 2]" 1
201 1 29 LYS HG2 1 30 TRP H . . 5.300 3.932 2.538 5.124 . 0 0 "[ . 1 . 2]" 1
202 1 29 LYS HG3 1 30 TRP H . . 5.300 3.986 2.266 5.129 . 0 0 "[ . 1 . 2]" 1
203 1 30 TRP H 1 30 TRP HB2 . . 3.940 2.339 2.252 2.427 . 0 0 "[ . 1 . 2]" 1
204 1 30 TRP H 1 30 TRP QB . . 3.450 2.178 2.142 2.216 . 0 0 "[ . 1 . 2]" 1
205 1 30 TRP H 1 30 TRP HB3 . . 3.940 2.605 2.545 2.685 . 0 0 "[ . 1 . 2]" 1
206 1 30 TRP H 1 30 TRP HD1 . . 5.220 4.840 4.718 4.947 . 0 0 "[ . 1 . 2]" 1
207 1 30 TRP H 1 31 ALA H . . 4.060 2.539 2.398 2.623 . 0 0 "[ . 1 . 2]" 1
208 1 30 TRP HA 1 30 TRP HE3 . . 4.350 3.931 3.858 4.069 . 0 0 "[ . 1 . 2]" 1
209 1 30 TRP HA 1 33 LEU H . . 4.950 3.472 3.406 3.530 . 0 0 "[ . 1 . 2]" 1
210 1 30 TRP HA 1 33 LEU HB2 . . 4.120 3.587 3.376 3.780 . 0 0 "[ . 1 . 2]" 1
211 1 30 TRP QB 1 31 ALA H . . 3.900 3.033 2.873 3.124 . 0 0 "[ . 1 . 2]" 1
212 1 30 TRP HB2 1 31 ALA H . . 4.460 4.044 3.905 4.158 . 0 0 "[ . 1 . 2]" 1
213 1 30 TRP HB3 1 31 ALA H . . 4.460 3.134 2.957 3.229 . 0 0 "[ . 1 . 2]" 1
214 1 30 TRP HE3 1 31 ALA H . . 4.760 3.667 3.558 3.730 . 0 0 "[ . 1 . 2]" 1
215 1 30 TRP HE3 1 31 ALA MB . . 4.150 4.053 3.921 4.136 . 0 0 "[ . 1 . 2]" 1
216 1 30 TRP HE3 1 33 LEU MD1 . . 5.330 4.697 4.148 5.336 0.006 20 0 "[ . 1 . 2]" 1
217 1 30 TRP HE3 1 33 LEU QD . . 4.490 4.263 3.969 4.519 0.029 20 0 "[ . 1 . 2]" 1
218 1 30 TRP HE3 1 33 LEU MD2 . . 5.330 4.998 4.568 5.345 0.015 16 0 "[ . 1 . 2]" 1
219 1 30 TRP HH2 1 33 LEU HB3 . . 5.200 3.556 3.370 3.775 . 0 0 "[ . 1 . 2]" 1
220 1 30 TRP HH2 1 34 TRP HE1 . . 4.580 4.028 2.901 4.548 . 0 0 "[ . 1 . 2]" 1
221 1 30 TRP HZ3 1 31 ALA MB . . 5.350 5.310 5.135 5.370 0.020 16 0 "[ . 1 . 2]" 1
222 1 30 TRP HZ3 1 33 LEU HB2 . . 4.340 4.250 4.057 4.323 . 0 0 "[ . 1 . 2]" 1
223 1 30 TRP HZ3 1 33 LEU HB3 . . 3.570 3.070 2.675 3.489 . 0 0 "[ . 1 . 2]" 1
224 1 30 TRP HZ3 1 33 LEU QD . . 4.940 3.717 3.377 4.078 . 0 0 "[ . 1 . 2]" 1
225 1 30 TRP HZ3 1 34 TRP HE1 . . 4.990 2.414 1.949 2.996 . 0 0 "[ . 1 . 2]" 1
226 1 31 ALA H 1 31 ALA MB . . 3.370 2.058 1.948 2.158 . 0 0 "[ . 1 . 2]" 1
227 1 31 ALA H 1 32 SER H . . 4.080 2.703 2.640 2.736 . 0 0 "[ . 1 . 2]" 1
228 1 31 ALA HA 1 33 LEU H . . 4.640 3.787 3.767 3.829 . 0 0 "[ . 1 . 2]" 1
229 1 31 ALA HA 1 34 TRP H . . 4.840 3.370 3.179 3.630 . 0 0 "[ . 1 . 2]" 1
230 1 31 ALA HA 1 34 TRP HB2 . . 4.240 3.581 3.040 4.031 . 0 0 "[ . 1 . 2]" 1
231 1 31 ALA HA 1 34 TRP HD1 . . 4.860 2.579 2.061 3.083 . 0 0 "[ . 1 . 2]" 1
232 1 31 ALA HA 1 34 TRP HE1 . . 5.210 4.586 3.137 5.212 0.002 7 0 "[ . 1 . 2]" 1
233 1 31 ALA MB 1 32 SER H . . 3.650 2.851 2.810 2.902 . 0 0 "[ . 1 . 2]" 1
234 1 32 SER H 1 32 SER QB . . 3.590 2.203 2.062 2.481 . 0 0 "[ . 1 . 2]" 1
235 1 32 SER H 1 33 LEU H . . 3.770 2.757 2.705 2.769 . 0 0 "[ . 1 . 2]" 1
236 1 33 LEU H 1 33 LEU HB2 . . 2.400 2.116 1.988 2.308 . 0 0 "[ . 1 . 2]" 1
237 1 33 LEU H 1 33 LEU HB3 . . 4.080 2.848 2.566 3.099 . 0 0 "[ . 1 . 2]" 1
238 1 33 LEU H 1 33 LEU MD1 . . 4.740 3.761 3.398 4.102 . 0 0 "[ . 1 . 2]" 1
239 1 33 LEU H 1 33 LEU QD . . 4.140 3.486 3.294 3.583 . 0 0 "[ . 1 . 2]" 1
240 1 33 LEU H 1 33 LEU MD2 . . 4.740 4.239 3.928 4.421 . 0 0 "[ . 1 . 2]" 1
241 1 33 LEU HA 1 33 LEU HB2 . . 2.850 2.640 2.485 2.792 . 0 0 "[ . 1 . 2]" 1
242 1 33 LEU HA 1 33 LEU QD . . 3.690 2.564 1.930 2.938 . 0 0 "[ . 1 . 2]" 1
243 1 33 LEU HB3 1 34 TRP H . . 4.340 2.749 2.472 3.328 . 0 0 "[ . 1 . 2]" 1
244 1 34 TRP H 1 34 TRP HB2 . . 3.870 2.261 2.121 2.400 . 0 0 "[ . 1 . 2]" 1
245 1 34 TRP H 1 34 TRP HB3 . . 3.650 3.500 3.428 3.539 . 0 0 "[ . 1 . 2]" 1
246 1 34 TRP H 1 34 TRP HD1 . . 4.540 2.611 1.970 3.131 . 0 0 "[ . 1 . 2]" 1
247 1 34 TRP H 1 35 ASN H . . 3.430 2.850 2.597 3.047 . 0 0 "[ . 1 . 2]" 1
248 1 34 TRP HA 1 34 TRP HD1 . . 3.950 3.801 3.468 3.949 . 0 0 "[ . 1 . 2]" 1
249 1 34 TRP HA 1 34 TRP HE3 . . 4.410 3.421 3.114 4.003 . 0 0 "[ . 1 . 2]" 1
250 1 34 TRP HB2 1 35 ASN H . . 4.910 2.799 2.395 4.211 . 0 0 "[ . 1 . 2]" 1
251 1 34 TRP HB3 1 34 TRP HE3 . . 3.190 2.470 2.332 2.630 . 0 0 "[ . 1 . 2]" 1
252 1 34 TRP HB3 1 35 ASN H . . 4.530 3.395 2.806 4.462 . 0 0 "[ . 1 . 2]" 1
253 1 34 TRP HD1 1 35 ASN H . . 5.500 4.956 4.573 5.502 0.002 6 0 "[ . 1 . 2]" 1
254 1 35 ASN H 1 35 ASN QB . . 3.560 2.747 2.022 3.229 . 0 0 "[ . 1 . 2]" 1
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