NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382724 |
1jo5   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jo5
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 279
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 844.637
_Distance_constraint_stats_list.Viol_max 4.509
_Distance_constraint_stats_list.Viol_rms 0.2613
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0303
_Distance_constraint_stats_list.Viol_average_violations_only 0.2760
_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 ASP 0.001 0.001 9 0 "[ . 1]"
1 3 LYS 0.293 0.090 7 0 "[ . 1]"
1 4 SER 0.256 0.090 7 0 "[ . 1]"
1 5 ASP 3.093 0.541 9 2 "[ - . +1]"
1 6 LEU 2.913 0.541 9 2 "[ - . +1]"
1 7 GLY 0.587 0.108 9 0 "[ . 1]"
1 8 TYR 50.329 4.509 9 10 [****-***+*]
1 9 THR 9.160 1.722 7 6 "[* * -*+* 1]"
1 10 GLY 0.191 0.108 8 0 "[ . 1]"
1 11 LEU 0.598 0.108 8 0 "[ . 1]"
1 12 THR 60.447 4.509 9 10 [****-***+*]
1 13 ASP 1.403 0.201 8 0 "[ . 1]"
1 14 GLU 2.224 0.216 7 0 "[ . 1]"
1 15 GLN 3.084 0.216 7 0 "[ . 1]"
1 16 ALA 2.388 0.217 4 0 "[ . 1]"
1 17 GLN 2.555 0.217 4 0 "[ . 1]"
1 18 GLU 0.618 0.068 5 0 "[ . 1]"
1 19 LEU 0.096 0.068 5 0 "[ . 1]"
1 20 HIS 0.459 0.053 6 0 "[ . 1]"
1 21 SER 0.559 0.053 6 0 "[ . 1]"
1 22 VAL 1.188 0.144 9 0 "[ . 1]"
1 23 TYR 0.000 0.000 . 0 "[ . 1]"
1 24 MET 3.367 0.322 4 0 "[ . 1]"
1 25 SER 0.304 0.036 7 0 "[ . 1]"
1 26 GLY 3.849 0.322 4 0 "[ . 1]"
1 27 LEU 0.686 0.099 7 0 "[ . 1]"
1 28 TRP 0.318 0.099 7 0 "[ . 1]"
1 29 LEU 0.199 0.039 5 0 "[ . 1]"
1 30 PHE 0.178 0.022 5 0 "[ . 1]"
1 31 SER 0.178 0.022 5 0 "[ . 1]"
1 32 ALA 2.844 0.299 7 0 "[ . 1]"
1 33 VAL 2.740 0.299 7 0 "[ . 1]"
1 34 ALA 0.000 0.000 . 0 "[ . 1]"
1 35 ILE 1.345 0.177 3 0 "[ . 1]"
1 36 VAL 1.181 0.177 3 0 "[ . 1]"
1 37 ALA 0.165 0.032 10 0 "[ . 1]"
1 38 HIS 0.152 0.152 8 0 "[ . 1]"
1 39 LEU 0.347 0.152 8 0 "[ . 1]"
1 40 ALA 0.299 0.048 6 0 "[ . 1]"
1 41 VAL 1.529 0.227 4 0 "[ . 1]"
1 42 TYR 0.000 0.000 . 0 "[ . 1]"
1 43 ILE 1.529 0.227 4 0 "[ . 1]"
1 44 TRP 0.000 0.000 . 0 "[ . 1]"
1 45 ARG 0.000 0.000 . 0 "[ . 1]"
1 46 PRO 0.361 0.075 3 0 "[ . 1]"
1 47 TRP 1.898 0.158 7 0 "[ . 1]"
1 48 PHE 1.757 0.158 7 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ASP QB 1 3 LYS QG 3.650 . 5.500 5.050 4.288 5.501 0.001 9 0 "[ . 1]" 1
2 1 3 LYS HA 1 4 SER H 3.650 . 5.500 2.593 2.195 3.555 . 0 0 "[ . 1]" 1
3 1 3 LYS HA 1 6 LEU QD 3.650 . 5.500 4.177 1.942 5.513 0.013 5 0 "[ . 1]" 1
4 1 3 LYS QD 1 4 SER HA 3.485 . 5.170 4.732 3.757 5.260 0.090 7 0 "[ . 1]" 1
5 1 3 LYS QD 1 6 LEU QB 3.650 . 5.500 3.926 2.564 5.505 0.005 6 0 "[ . 1]" 1
6 1 4 SER H 1 5 ASP H 3.050 . 4.500 3.377 2.522 4.487 . 0 0 "[ . 1]" 1
7 1 4 SER HA 1 5 ASP H 3.650 . 5.500 3.037 2.166 3.579 . 0 0 "[ . 1]" 1
8 1 4 SER QB 1 5 ASP H 3.050 . 4.500 2.789 1.930 4.025 . 0 0 "[ . 1]" 1
9 1 4 SER QB 1 6 LEU QD 3.650 . 5.500 3.992 2.553 4.531 . 0 0 "[ . 1]" 1
10 1 5 ASP H 1 6 LEU H 3.050 . 4.500 2.774 2.177 3.356 . 0 0 "[ . 1]" 1
11 1 5 ASP HA 1 6 LEU H 3.650 . 5.500 2.996 2.671 3.422 . 0 0 "[ . 1]" 1
12 1 5 ASP HA 1 7 GLY H 2.535 . 3.270 3.131 2.963 3.378 0.108 9 0 "[ . 1]" 1
13 1 5 ASP QB 1 6 LEU H 2.650 . 3.500 3.758 3.356 4.041 0.541 9 2 "[ - . +1]" 1
14 1 6 LEU H 1 7 GLY H 2.650 . 3.500 2.716 2.569 3.280 . 0 0 "[ . 1]" 1
15 1 6 LEU HA 1 7 GLY H 2.580 . 3.360 3.256 2.808 3.371 0.011 3 0 "[ . 1]" 1
16 1 6 LEU HA 1 9 THR MG 3.650 . 5.500 2.715 1.899 3.745 . 0 0 "[ . 1]" 1
17 1 6 LEU QB 1 7 GLY H 2.875 . 3.950 3.608 3.208 3.887 . 0 0 "[ . 1]" 1
18 1 6 LEU QB 1 9 THR MG 2.650 . 3.500 3.019 2.506 3.361 . 0 0 "[ . 1]" 1
19 1 7 GLY H 1 8 TYR H 3.650 . 5.500 2.757 2.576 3.751 . 0 0 "[ . 1]" 1
20 1 7 GLY QA 1 8 TYR H 3.470 . 5.140 2.786 2.104 2.942 . 0 0 "[ . 1]" 1
21 1 7 GLY QA 1 9 THR H 4.650 2.200 7.100 3.927 3.317 4.237 . 0 0 "[ . 1]" 1
22 1 7 GLY QA 1 10 GLY H 3.650 . 5.500 3.467 2.958 5.584 0.084 9 0 "[ . 1]" 1
23 1 7 GLY QA 1 11 LEU QB 3.650 . 5.500 5.234 4.725 5.597 0.097 8 0 "[ . 1]" 1
24 1 8 TYR H 1 9 THR H 3.050 . 4.500 2.564 2.497 2.638 . 0 0 "[ . 1]" 1
25 1 8 TYR HA 1 9 THR H 3.650 . 5.500 3.503 3.363 3.545 . 0 0 "[ . 1]" 1
26 1 8 TYR HA 1 11 LEU QD 3.650 . 5.500 3.056 2.173 5.548 0.048 9 0 "[ . 1]" 1
27 1 8 TYR HA 1 12 THR MG 2.410 . 3.020 6.970 5.625 7.529 4.509 9 10 [***-****+*] 1
28 1 8 TYR QB 1 9 THR H 3.050 . 3.500 2.672 2.369 3.159 . 0 0 "[ . 1]" 1
29 1 8 TYR QB 1 9 THR MG 3.650 . 5.500 3.838 3.099 4.588 . 0 0 "[ . 1]" 1
30 1 8 TYR QB 1 12 THR MG 3.705 . 5.610 6.645 5.181 7.535 1.925 8 7 "[* * -**+*1]" 1
31 1 9 THR H 1 10 GLY H 3.050 . 4.500 2.453 2.340 2.879 . 0 0 "[ . 1]" 1
32 1 9 THR H 1 11 LEU H 3.850 . 5.700 4.032 3.493 4.320 . 0 0 "[ . 1]" 1
33 1 9 THR HA 1 10 GLY H 2.690 . 3.580 3.484 3.392 3.547 . 0 0 "[ . 1]" 1
34 1 9 THR HA 1 12 THR MG 2.380 . 2.960 3.833 2.529 4.682 1.722 7 6 "[* * -*+* 1]" 1
35 1 9 THR HB 1 10 GLY H 3.650 . 5.500 4.049 3.902 4.269 . 0 0 "[ . 1]" 1
36 1 10 GLY H 1 11 LEU H 2.850 . 3.800 2.753 2.526 3.139 . 0 0 "[ . 1]" 1
37 1 10 GLY H 1 11 LEU HA 3.650 . 5.500 5.151 5.052 5.235 . 0 0 "[ . 1]" 1
38 1 10 GLY H 1 11 LEU HG 3.650 . 5.500 4.306 3.786 5.608 0.108 8 0 "[ . 1]" 1
39 1 10 GLY QA 1 11 LEU H 2.510 . 3.220 2.897 2.861 2.929 . 0 0 "[ . 1]" 1
40 1 10 GLY QA 1 12 THR MG 3.650 . 5.500 3.804 3.136 4.544 . 0 0 "[ . 1]" 1
41 1 11 LEU H 1 12 THR H . . 3.500 2.751 2.607 3.536 0.036 8 0 "[ . 1]" 1
42 1 11 LEU HA 1 12 THR H 3.650 . 5.500 3.191 2.511 3.501 . 0 0 "[ . 1]" 1
43 1 11 LEU HA 1 13 ASP H 4.750 2.800 6.700 4.335 3.521 4.754 . 0 0 "[ . 1]" 1
44 1 11 LEU HA 1 15 GLN H 3.650 . 5.500 3.955 3.565 4.843 . 0 0 "[ . 1]" 1
45 1 11 LEU QB 1 12 THR H 3.650 . 3.930 3.659 2.710 3.986 0.056 7 0 "[ . 1]" 1
46 1 11 LEU QB 1 12 THR MG 3.650 . 5.500 4.539 3.844 5.156 . 0 0 "[ . 1]" 1
47 1 11 LEU QD 1 12 THR H 4.375 . 6.950 3.335 2.194 4.400 . 0 0 "[ . 1]" 1
48 1 11 LEU QD 1 12 THR MG 3.650 . 5.500 3.551 1.853 5.049 . 0 0 "[ . 1]" 1
49 1 11 LEU QD 1 14 GLU H 3.650 . 5.500 4.592 3.397 4.896 . 0 0 "[ . 1]" 1
50 1 11 LEU QD 1 14 GLU QG 3.650 . 5.500 4.178 1.788 5.168 0.012 8 0 "[ . 1]" 1
51 1 12 THR H 1 13 ASP H 3.650 . 5.500 2.692 2.608 2.765 . 0 0 "[ . 1]" 1
52 1 12 THR H 1 14 GLU H 3.650 . 5.500 3.943 3.726 4.110 . 0 0 "[ . 1]" 1
53 1 12 THR HA 1 13 ASP H 3.650 . 5.500 3.554 3.505 3.579 . 0 0 "[ . 1]" 1
54 1 12 THR HA 1 14 GLU H 3.650 . 5.500 4.449 4.386 4.513 . 0 0 "[ . 1]" 1
55 1 12 THR HB 1 13 ASP H 2.650 . 3.500 3.457 3.326 3.688 0.188 7 0 "[ . 1]" 1
56 1 12 THR HB 1 14 GLU H 3.650 . 5.500 5.489 5.416 5.563 0.063 9 0 "[ . 1]" 1
57 1 12 THR HB 1 15 GLN H 3.650 . 5.500 5.338 5.157 5.596 0.096 3 0 "[ . 1]" 1
58 1 12 THR MG 1 13 ASP H 3.650 . 5.500 3.445 1.771 3.953 0.029 7 0 "[ . 1]" 1
59 1 12 THR MG 1 15 GLN QG 3.650 . 5.500 4.610 3.623 5.131 . 0 0 "[ . 1]" 1
60 1 13 ASP H 1 13 ASP QB 2.650 . 3.500 2.425 2.261 2.543 . 0 0 "[ . 1]" 1
61 1 13 ASP H 1 14 GLU H . . 3.500 2.635 2.508 2.696 . 0 0 "[ . 1]" 1
62 1 13 ASP H 1 15 GLN H 2.875 . 3.950 4.022 3.947 4.151 0.201 8 0 "[ . 1]" 1
63 1 13 ASP HA 1 14 GLU H 2.650 . 3.500 3.518 3.496 3.526 0.026 6 0 "[ . 1]" 1
64 1 13 ASP HA 1 15 GLN H 3.650 . 5.500 4.360 4.214 4.536 . 0 0 "[ . 1]" 1
65 1 13 ASP HA 1 16 ALA H 3.650 . 5.500 3.541 3.417 3.796 . 0 0 "[ . 1]" 1
66 1 13 ASP HA 1 17 GLN H 3.650 . 5.500 4.069 3.824 4.267 . 0 0 "[ . 1]" 1
67 1 13 ASP QB 1 14 GLU H . . 3.500 2.708 2.533 3.383 . 0 0 "[ . 1]" 1
68 1 13 ASP QB 1 14 GLU QB 3.650 . 5.500 4.357 3.832 5.120 . 0 0 "[ . 1]" 1
69 1 13 ASP QB 1 14 GLU QG 3.705 . 5.610 4.156 3.167 5.639 0.029 3 0 "[ . 1]" 1
70 1 14 GLU H 1 14 GLU HA 2.335 . 2.870 2.821 2.810 2.834 . 0 0 "[ . 1]" 1
71 1 14 GLU H 1 14 GLU QB 2.675 . 3.550 2.409 2.244 2.540 . 0 0 "[ . 1]" 1
72 1 14 GLU H 1 15 GLN H 2.650 . 3.500 2.553 2.468 2.644 . 0 0 "[ . 1]" 1
73 1 14 GLU H 1 15 GLN HA 3.650 . 5.500 5.185 5.121 5.258 . 0 0 "[ . 1]" 1
74 1 14 GLU HA 1 14 GLU QG 2.875 . 3.950 2.755 2.444 3.327 . 0 0 "[ . 1]" 1
75 1 14 GLU HA 1 15 GLN H 2.550 . 3.300 3.482 3.451 3.516 0.216 7 0 "[ . 1]" 1
76 1 14 GLU HA 1 17 GLN QB 2.650 . 3.500 2.803 2.511 2.967 . 0 0 "[ . 1]" 1
77 1 14 GLU HA 1 17 GLN QG 3.650 . 5.500 3.899 3.151 4.510 . 0 0 "[ . 1]" 1
78 1 14 GLU QB 1 15 GLN H 2.650 . 3.500 2.657 2.443 3.363 . 0 0 "[ . 1]" 1
79 1 15 GLN H 1 15 GLN QB 2.650 . 3.500 2.378 2.236 2.671 . 0 0 "[ . 1]" 1
80 1 15 GLN H 1 16 ALA H 2.650 . 3.500 2.686 2.584 2.715 . 0 0 "[ . 1]" 1
81 1 15 GLN H 1 17 GLN H 3.650 . 5.500 4.256 4.018 4.377 . 0 0 "[ . 1]" 1
82 1 15 GLN HA 1 15 GLN QG 2.775 . 3.750 2.986 2.499 3.340 . 0 0 "[ . 1]" 1
83 1 15 GLN HA 1 16 ALA H 2.650 . 3.500 3.535 3.505 3.543 0.043 10 0 "[ . 1]" 1
84 1 15 GLN HA 1 19 LEU QD 3.650 . 5.500 3.994 3.507 4.518 . 0 0 "[ . 1]" 1
85 1 15 GLN QB 1 16 ALA H 2.650 . 3.500 2.802 2.411 3.466 . 0 0 "[ . 1]" 1
86 1 15 GLN QG 1 16 ALA MB 3.650 . 5.500 3.709 2.880 4.162 . 0 0 "[ . 1]" 1
87 1 15 GLN QG 1 17 GLN H 3.650 . 5.500 4.979 4.351 5.398 . 0 0 "[ . 1]" 1
88 1 16 ALA H 1 17 GLN H 2.650 . 3.500 2.736 2.630 2.798 . 0 0 "[ . 1]" 1
89 1 16 ALA H 1 18 GLU H 3.650 . 5.500 4.075 3.963 4.240 . 0 0 "[ . 1]" 1
90 1 16 ALA HA 1 17 GLN H 2.550 . 3.300 3.504 3.471 3.517 0.217 4 0 "[ . 1]" 1
91 1 16 ALA HA 1 18 GLU H 3.650 . 5.500 4.476 4.312 4.632 . 0 0 "[ . 1]" 1
92 1 16 ALA HA 1 19 LEU H 3.650 . 5.500 3.713 3.464 3.926 . 0 0 "[ . 1]" 1
93 1 16 ALA HA 1 19 LEU QD 3.650 . 5.500 3.285 2.637 3.676 . 0 0 "[ . 1]" 1
94 1 16 ALA MB 1 17 GLN H 2.275 . 2.750 2.416 2.207 2.572 . 0 0 "[ . 1]" 1
95 1 16 ALA MB 1 19 LEU H 3.650 . 5.500 4.763 4.555 4.896 . 0 0 "[ . 1]" 1
96 1 17 GLN H 1 17 GLN HA 2.275 . 2.750 2.802 2.797 2.808 0.058 8 0 "[ . 1]" 1
97 1 17 GLN H 1 17 GLN QB 2.645 . 3.490 2.394 2.243 2.478 . 0 0 "[ . 1]" 1
98 1 17 GLN H 1 18 GLU H 2.650 . 3.500 2.684 2.621 2.730 . 0 0 "[ . 1]" 1
99 1 17 GLN H 1 18 GLU HA 3.650 . 5.500 5.277 5.226 5.314 . 0 0 "[ . 1]" 1
100 1 17 GLN H 1 18 GLU QB 3.650 . 5.500 4.429 4.364 4.542 . 0 0 "[ . 1]" 1
101 1 17 GLN HA 1 18 GLU H 3.650 . 5.500 3.532 3.514 3.549 . 0 0 "[ . 1]" 1
102 1 17 GLN HA 1 20 HIS H 3.650 . 5.500 3.572 3.288 3.853 . 0 0 "[ . 1]" 1
103 1 17 GLN HA 1 21 SER H 3.650 . 5.500 3.769 3.493 4.079 . 0 0 "[ . 1]" 1
104 1 17 GLN QB 1 18 GLU H . . 2.750 2.565 2.499 2.684 . 0 0 "[ . 1]" 1
105 1 18 GLU H 1 18 GLU HA 2.275 . 2.750 2.802 2.797 2.810 0.060 5 0 "[ . 1]" 1
106 1 18 GLU H 1 18 GLU QB 2.650 . 3.500 2.239 2.217 2.247 . 0 0 "[ . 1]" 1
107 1 18 GLU H 1 19 LEU H 2.275 . 2.750 2.727 2.652 2.760 0.010 3 0 "[ . 1]" 1
108 1 18 GLU H 1 19 LEU HG 3.650 . 5.500 4.545 4.389 4.653 . 0 0 "[ . 1]" 1
109 1 18 GLU H 1 20 HIS H 3.650 . 5.500 4.086 4.041 4.140 . 0 0 "[ . 1]" 1
110 1 18 GLU HA 1 19 LEU H 3.650 . 5.500 3.549 3.522 3.561 . 0 0 "[ . 1]" 1
111 1 18 GLU QB 1 19 LEU H 2.650 . 3.500 2.466 2.353 2.619 . 0 0 "[ . 1]" 1
112 1 18 GLU QB 1 19 LEU QD 3.650 . 5.500 3.483 3.180 3.606 . 0 0 "[ . 1]" 1
113 1 18 GLU QB 1 19 LEU HG 3.095 . 4.390 3.258 3.133 3.405 . 0 0 "[ . 1]" 1
114 1 18 GLU QG 1 19 LEU HA 3.650 . 5.500 3.983 3.491 5.568 0.068 5 0 "[ . 1]" 1
115 1 18 GLU QG 1 19 LEU QD 3.650 . 5.500 3.489 2.932 4.650 . 0 0 "[ . 1]" 1
116 1 19 LEU H 1 19 LEU QB 2.650 . 3.500 2.428 2.405 2.462 . 0 0 "[ . 1]" 1
117 1 19 LEU H 1 19 LEU HG 2.650 . 3.500 2.318 2.250 2.364 . 0 0 "[ . 1]" 1
118 1 19 LEU H 1 20 HIS H 2.650 . 3.500 2.601 2.549 2.656 . 0 0 "[ . 1]" 1
119 1 19 LEU H 1 20 HIS QB 3.650 . 5.500 4.347 4.305 4.390 . 0 0 "[ . 1]" 1
120 1 19 LEU HA 1 21 SER H 3.650 . 5.500 4.643 4.375 4.776 . 0 0 "[ . 1]" 1
121 1 19 LEU HA 1 22 VAL H 3.650 . 5.500 3.564 3.411 3.688 . 0 0 "[ . 1]" 1
122 1 19 LEU HA 1 22 VAL QG 3.650 . 5.500 2.505 1.803 3.050 . 0 0 "[ . 1]" 1
123 1 19 LEU QB 1 20 HIS H 3.650 . 5.500 2.554 2.467 2.648 . 0 0 "[ . 1]" 1
124 1 19 LEU HG 1 22 VAL QG 3.650 . 5.500 4.638 4.111 5.025 . 0 0 "[ . 1]" 1
125 1 20 HIS H 1 20 HIS QB 2.650 . 3.500 2.251 2.245 2.256 . 0 0 "[ . 1]" 1
126 1 20 HIS H 1 21 SER H 2.650 . 3.500 2.762 2.676 2.809 . 0 0 "[ . 1]" 1
127 1 20 HIS HA 1 21 SER H 2.650 . 3.500 3.546 3.527 3.553 0.053 6 0 "[ . 1]" 1
128 1 20 HIS QB 1 21 SER H 3.650 . 5.500 2.361 2.282 2.548 . 0 0 "[ . 1]" 1
129 1 21 SER H 1 21 SER QB 3.650 . 5.500 2.449 2.258 2.510 . 0 0 "[ . 1]" 1
130 1 21 SER H 1 22 VAL H 3.650 . 5.500 2.727 2.697 2.777 . 0 0 "[ . 1]" 1
131 1 21 SER H 1 22 VAL HA 3.650 . 5.500 5.327 5.306 5.356 . 0 0 "[ . 1]" 1
132 1 21 SER HA 1 22 VAL H 2.705 . 3.610 3.549 3.543 3.562 . 0 0 "[ . 1]" 1
133 1 21 SER HA 1 23 TYR H 3.650 . 5.500 4.454 4.424 4.503 . 0 0 "[ . 1]" 1
134 1 21 SER HA 1 24 MET H 2.735 . 3.670 3.672 3.620 3.703 0.033 3 0 "[ . 1]" 1
135 1 22 VAL H 1 22 VAL HB 3.650 . 5.500 2.894 2.546 3.644 . 0 0 "[ . 1]" 1
136 1 22 VAL H 1 23 TYR H 3.650 . 5.500 2.610 2.577 2.641 . 0 0 "[ . 1]" 1
137 1 22 VAL H 1 24 MET H 3.650 . 5.500 4.256 4.214 4.286 . 0 0 "[ . 1]" 1
138 1 22 VAL HA 1 23 TYR H 3.650 . 5.500 3.535 3.531 3.541 . 0 0 "[ . 1]" 1
139 1 22 VAL HA 1 26 GLY H 2.595 . 3.390 3.509 3.479 3.534 0.144 9 0 "[ . 1]" 1
140 1 22 VAL HB 1 23 TYR H 3.650 . 5.500 3.160 2.689 3.973 . 0 0 "[ . 1]" 1
141 1 22 VAL QG 1 23 TYR H 3.650 . 5.500 2.802 2.035 3.323 . 0 0 "[ . 1]" 1
142 1 23 TYR H 1 23 TYR QB 2.805 . 3.810 2.328 2.253 2.440 . 0 0 "[ . 1]" 1
143 1 23 TYR H 1 24 MET H 3.650 . 5.500 2.720 2.696 2.758 . 0 0 "[ . 1]" 1
144 1 23 TYR H 1 25 SER H 3.650 . 5.500 4.086 4.052 4.137 . 0 0 "[ . 1]" 1
145 1 23 TYR HA 1 24 MET H 3.650 . 5.500 3.562 3.553 3.569 . 0 0 "[ . 1]" 1
146 1 24 MET H 1 25 SER H 3.650 . 5.500 2.560 2.535 2.601 . 0 0 "[ . 1]" 1
147 1 24 MET HA 1 25 SER H 2.640 . 3.480 3.510 3.503 3.516 0.036 7 0 "[ . 1]" 1
148 1 24 MET HA 1 26 GLY H 2.765 . 3.730 3.996 3.937 4.052 0.322 4 0 "[ . 1]" 1
149 1 24 MET HA 1 27 LEU H 2.705 . 3.610 3.566 3.018 3.682 0.072 6 0 "[ . 1]" 1
150 1 25 SER H 1 25 SER QB 2.825 . 3.850 2.350 2.264 2.494 . 0 0 "[ . 1]" 1
151 1 25 SER H 1 26 GLY H 3.650 . 5.500 2.586 2.533 2.618 . 0 0 "[ . 1]" 1
152 1 25 SER H 1 26 GLY QA 3.650 . 5.500 4.561 4.470 4.603 . 0 0 "[ . 1]" 1
153 1 25 SER HA 1 26 GLY H 3.650 . 5.500 3.485 3.478 3.490 . 0 0 "[ . 1]" 1
154 1 26 GLY H 1 27 LEU HA 3.650 . 5.500 4.427 4.293 4.890 . 0 0 "[ . 1]" 1
155 1 26 GLY H 1 28 TRP H 3.650 . 5.500 4.959 4.160 5.197 . 0 0 "[ . 1]" 1
156 1 26 GLY QA 1 28 TRP H 3.190 . 3.870 3.084 2.977 3.292 . 0 0 "[ . 1]" 1
157 1 27 LEU H 1 27 LEU QB 2.755 . 3.710 2.467 2.224 2.908 . 0 0 "[ . 1]" 1
158 1 27 LEU H 1 27 LEU QD 4.300 . 6.800 3.310 1.838 3.771 . 0 0 "[ . 1]" 1
159 1 27 LEU H 1 28 TRP H 2.650 . 3.050 2.792 2.556 2.903 . 0 0 "[ . 1]" 1
160 1 27 LEU H 1 29 LEU H 3.650 . 5.500 4.320 3.914 4.995 . 0 0 "[ . 1]" 1
161 1 27 LEU HA 1 28 TRP H 3.650 . 5.500 3.387 3.012 3.498 . 0 0 "[ . 1]" 1
162 1 27 LEU HA 1 29 LEU H 2.690 . 3.580 3.567 3.418 3.619 0.039 5 0 "[ . 1]" 1
163 1 27 LEU HG 1 28 TRP H 2.860 . 3.920 3.542 2.910 4.019 0.099 7 0 "[ . 1]" 1
164 1 28 TRP H 1 30 PHE H 3.650 . 5.500 4.689 4.312 5.366 . 0 0 "[ . 1]" 1
165 1 28 TRP HA 1 29 LEU H 2.610 . 3.420 3.205 2.743 3.456 0.036 10 0 "[ . 1]" 1
166 1 29 LEU H 1 30 PHE H 3.650 . 5.500 2.612 2.566 2.662 . 0 0 "[ . 1]" 1
167 1 29 LEU HA 1 30 PHE H 3.650 . 5.500 3.494 3.464 3.548 . 0 0 "[ . 1]" 1
168 1 30 PHE H 1 30 PHE QB 3.150 . 4.500 2.310 2.236 2.475 . 0 0 "[ . 1]" 1
169 1 30 PHE H 1 31 SER H 3.650 . 5.500 2.688 2.641 2.722 . 0 0 "[ . 1]" 1
170 1 30 PHE H 1 32 ALA H 3.650 . 5.500 4.271 4.226 4.301 . 0 0 "[ . 1]" 1
171 1 30 PHE HA 1 31 SER H 2.650 . 3.500 3.518 3.514 3.522 0.022 5 0 "[ . 1]" 1
172 1 30 PHE HA 1 32 ALA H 3.650 . 5.500 4.285 4.215 4.349 . 0 0 "[ . 1]" 1
173 1 30 PHE HA 1 33 VAL H 2.705 . 3.610 3.298 3.186 3.366 . 0 0 "[ . 1]" 1
174 1 30 PHE HA 1 33 VAL HB 2.985 . 4.170 2.082 2.034 2.162 . 0 0 "[ . 1]" 1
175 1 30 PHE HA 1 33 VAL QG 3.650 . 5.500 2.530 2.466 2.648 . 0 0 "[ . 1]" 1
176 1 30 PHE QB 1 31 SER H 3.650 . 5.500 2.708 2.617 3.421 . 0 0 "[ . 1]" 1
177 1 30 PHE QB 1 32 ALA H 3.650 . 5.500 4.806 4.737 5.065 . 0 0 "[ . 1]" 1
178 1 30 PHE QB 1 33 VAL QG 3.650 . 5.500 3.872 3.554 3.996 . 0 0 "[ . 1]" 1
179 1 30 PHE QD 1 31 SER H 3.650 . 5.500 4.056 3.049 4.343 . 0 0 "[ . 1]" 1
180 1 30 PHE QD 1 33 VAL H 3.650 . 5.500 4.428 3.903 5.289 . 0 0 "[ . 1]" 1
181 1 31 SER H 1 31 SER QB 3.650 . 5.500 2.367 2.257 2.496 . 0 0 "[ . 1]" 1
182 1 31 SER H 1 32 ALA H 2.650 . 3.500 2.710 2.668 2.738 . 0 0 "[ . 1]" 1
183 1 31 SER H 1 32 ALA HA 3.650 . 5.500 5.330 5.298 5.354 . 0 0 "[ . 1]" 1
184 1 31 SER H 1 33 VAL H 3.650 . 5.500 3.979 3.921 4.040 . 0 0 "[ . 1]" 1
185 1 31 SER HA 1 32 ALA H 2.720 . 3.640 3.531 3.521 3.535 . 0 0 "[ . 1]" 1
186 1 31 SER HA 1 34 ALA H 3.650 . 5.500 3.379 3.319 3.434 . 0 0 "[ . 1]" 1
187 1 32 ALA H 1 33 VAL H 2.650 . 3.500 2.392 2.366 2.408 . 0 0 "[ . 1]" 1
188 1 32 ALA H 1 33 VAL HB 2.860 . 3.920 4.194 4.133 4.219 0.299 7 0 "[ . 1]" 1
189 1 32 ALA HA 1 33 VAL H 3.650 . 5.500 3.463 3.454 3.472 . 0 0 "[ . 1]" 1
190 1 32 ALA HA 1 35 ILE H 2.780 . 3.580 3.556 3.416 3.608 0.028 10 0 "[ . 1]" 1
191 1 32 ALA HA 1 35 ILE QG 3.625 . 5.450 4.302 1.953 5.074 . 0 0 "[ . 1]" 1
192 1 32 ALA MB 1 33 VAL QG 5.460 . 9.120 3.171 3.071 3.256 . 0 0 "[ . 1]" 1
193 1 32 ALA MB 1 34 ALA H 3.650 . 5.500 4.538 4.417 4.627 . 0 0 "[ . 1]" 1
194 1 32 ALA MB 1 36 VAL QG 5.320 . 8.840 3.032 2.602 3.601 . 0 0 "[ . 1]" 1
195 1 33 VAL H 1 33 VAL HB 3.650 . 5.500 2.211 2.185 2.232 . 0 0 "[ . 1]" 1
196 1 33 VAL H 1 34 ALA H 2.650 . 3.500 2.696 2.655 2.741 . 0 0 "[ . 1]" 1
197 1 33 VAL H 1 35 ILE H 3.650 . 5.500 4.286 4.206 4.326 . 0 0 "[ . 1]" 1
198 1 33 VAL HA 1 34 ALA H 3.605 . 5.455 3.546 3.531 3.558 . 0 0 "[ . 1]" 1
199 1 33 VAL HB 1 34 ALA H 3.650 . 5.500 2.604 2.521 2.699 . 0 0 "[ . 1]" 1
200 1 34 ALA H 1 35 ILE H 2.650 . 3.500 2.709 2.657 2.740 . 0 0 "[ . 1]" 1
201 1 34 ALA HA 1 35 ILE H 3.650 . 5.500 3.566 3.557 3.575 . 0 0 "[ . 1]" 1
202 1 34 ALA MB 1 36 VAL H 3.650 . 5.500 4.610 4.562 4.672 . 0 0 "[ . 1]" 1
203 1 35 ILE H 1 36 VAL H 2.650 . 3.500 2.733 2.684 2.769 . 0 0 "[ . 1]" 1
204 1 35 ILE H 1 37 ALA H 3.650 . 5.500 4.235 4.143 4.345 . 0 0 "[ . 1]" 1
205 1 35 ILE HA 1 35 ILE MD 3.185 . 4.570 3.672 2.139 4.180 . 0 0 "[ . 1]" 1
206 1 35 ILE HA 1 36 VAL H 3.650 . 5.500 3.549 3.533 3.560 . 0 0 "[ . 1]" 1
207 1 35 ILE HA 1 37 ALA H 3.650 . 5.500 4.623 4.480 4.809 . 0 0 "[ . 1]" 1
208 1 35 ILE HA 1 38 HIS H 3.650 . 5.500 3.611 3.527 3.681 . 0 0 "[ . 1]" 1
209 1 35 ILE HB 1 36 VAL H 2.690 . 3.580 3.481 2.493 3.757 0.177 3 0 "[ . 1]" 1
210 1 35 ILE HB 1 39 LEU QD 3.650 . 5.500 4.501 3.441 4.954 . 0 0 "[ . 1]" 1
211 1 35 ILE QG 1 36 VAL QG 3.650 . 5.500 3.855 1.954 4.721 . 0 0 "[ . 1]" 1
212 1 35 ILE QG 1 39 LEU HG 3.185 . 4.570 3.545 2.686 4.595 0.025 6 0 "[ . 1]" 1
213 1 36 VAL H 1 36 VAL HB 3.650 . 5.500 2.681 2.531 3.632 . 0 0 "[ . 1]" 1
214 1 36 VAL H 1 37 ALA H . . 3.500 2.790 2.754 2.823 . 0 0 "[ . 1]" 1
215 1 36 VAL HB 1 37 ALA H 3.650 . 5.500 2.846 2.371 3.828 . 0 0 "[ . 1]" 1
216 1 36 VAL QG 1 37 ALA H 4.280 . 6.760 2.753 1.846 3.189 . 0 0 "[ . 1]" 1
217 1 36 VAL QG 1 40 ALA MB 3.650 . 5.500 3.169 2.789 4.062 . 0 0 "[ . 1]" 1
218 1 37 ALA H 1 38 HIS H 2.650 . 3.500 2.739 2.684 2.808 . 0 0 "[ . 1]" 1
219 1 37 ALA H 1 39 LEU H 3.650 . 5.500 4.333 4.237 4.420 . 0 0 "[ . 1]" 1
220 1 37 ALA HA 1 38 HIS H 3.650 . 5.500 3.548 3.532 3.568 . 0 0 "[ . 1]" 1
221 1 37 ALA HA 1 40 ALA H 2.660 . 3.520 3.525 3.445 3.552 0.032 10 0 "[ . 1]" 1
222 1 37 ALA HA 1 40 ALA MB 3.325 . 4.850 2.505 2.259 2.854 . 0 0 "[ . 1]" 1
223 1 37 ALA MB 1 38 HIS H 3.650 . 5.500 2.529 2.441 2.650 . 0 0 "[ . 1]" 1
224 1 37 ALA MB 1 39 LEU H 3.650 . 5.500 4.627 4.540 4.708 . 0 0 "[ . 1]" 1
225 1 38 HIS H 1 38 HIS QB 3.650 . 5.500 2.286 2.228 2.439 . 0 0 "[ . 1]" 1
226 1 38 HIS H 1 39 LEU H 2.650 . 3.500 2.784 2.730 2.829 . 0 0 "[ . 1]" 1
227 1 38 HIS H 1 39 LEU HG 3.650 . 5.500 4.454 4.132 4.616 . 0 0 "[ . 1]" 1
228 1 38 HIS H 1 40 ALA H 3.650 . 5.500 4.133 3.997 4.304 . 0 0 "[ . 1]" 1
229 1 38 HIS HA 1 39 LEU H 3.650 . 5.500 3.554 3.539 3.569 . 0 0 "[ . 1]" 1
230 1 38 HIS HA 1 41 VAL H 3.650 . 5.500 3.729 3.637 3.922 . 0 0 "[ . 1]" 1
231 1 38 HIS QB 1 39 LEU H 3.650 . 5.500 2.413 2.297 2.543 . 0 0 "[ . 1]" 1
232 1 38 HIS QB 1 40 ALA H 3.650 . 5.500 4.662 4.497 4.831 . 0 0 "[ . 1]" 1
233 1 38 HIS HD2 1 39 LEU H 3.650 . 5.500 4.526 4.026 5.652 0.152 8 0 "[ . 1]" 1
234 1 39 LEU H 1 39 LEU QB 2.650 . 3.500 2.468 2.439 2.522 . 0 0 "[ . 1]" 1
235 1 39 LEU H 1 39 LEU QD 4.065 . 6.330 3.033 2.963 3.069 . 0 0 "[ . 1]" 1
236 1 39 LEU H 1 40 ALA H 2.650 . 3.500 2.663 2.611 2.790 . 0 0 "[ . 1]" 1
237 1 39 LEU H 1 41 VAL H 3.650 . 5.500 4.287 4.228 4.339 . 0 0 "[ . 1]" 1
238 1 39 LEU HA 1 40 ALA H 3.650 . 5.500 3.542 3.520 3.565 . 0 0 "[ . 1]" 1
239 1 39 LEU HA 1 42 TYR H 3.650 . 5.500 3.357 3.225 3.535 . 0 0 "[ . 1]" 1
240 1 39 LEU QB 1 40 ALA H 3.650 . 5.500 2.682 2.388 3.486 . 0 0 "[ . 1]" 1
241 1 39 LEU QB 1 43 ILE QG 3.650 . 5.500 3.640 3.496 4.250 . 0 0 "[ . 1]" 1
242 1 39 LEU QD 1 40 ALA H 3.650 . 5.500 3.658 2.123 4.093 . 0 0 "[ . 1]" 1
243 1 39 LEU HG 1 40 ALA H 3.030 . 4.260 3.902 2.415 4.308 0.048 6 0 "[ . 1]" 1
244 1 40 ALA H 1 41 VAL H 2.650 . 3.210 2.795 2.761 2.829 . 0 0 "[ . 1]" 1
245 1 40 ALA H 1 41 VAL HA 3.650 . 5.500 5.365 5.340 5.391 . 0 0 "[ . 1]" 1
246 1 40 ALA H 1 42 TYR H 3.650 . 5.500 4.075 4.002 4.233 . 0 0 "[ . 1]" 1
247 1 40 ALA MB 1 41 VAL H 2.650 . 3.500 2.501 2.430 2.574 . 0 0 "[ . 1]" 1
248 1 40 ALA MB 1 42 TYR H 3.650 . 5.500 4.432 4.364 4.562 . 0 0 "[ . 1]" 1
249 1 41 VAL H 1 41 VAL HB 2.650 . 3.500 2.596 2.591 2.601 . 0 0 "[ . 1]" 1
250 1 41 VAL H 1 43 ILE H 3.650 . 5.500 3.914 3.841 3.977 . 0 0 "[ . 1]" 1
251 1 41 VAL HA 1 42 TYR H 2.675 . 3.550 3.516 3.506 3.534 . 0 0 "[ . 1]" 1
252 1 41 VAL HA 1 43 ILE H 2.765 . 3.730 3.883 3.845 3.957 0.227 4 0 "[ . 1]" 1
253 1 41 VAL HB 1 42 TYR H 3.650 . 5.500 3.015 2.537 3.952 . 0 0 "[ . 1]" 1
254 1 42 TYR H 1 42 TYR QB 2.650 . 3.500 2.288 2.236 2.471 . 0 0 "[ . 1]" 1
255 1 42 TYR H 1 43 ILE H 2.275 . 2.750 2.607 2.565 2.667 . 0 0 "[ . 1]" 1
256 1 42 TYR H 1 43 ILE QG 3.650 . 5.500 4.187 3.944 4.250 . 0 0 "[ . 1]" 1
257 1 42 TYR HA 1 43 ILE H 3.650 . 5.500 3.485 3.478 3.501 . 0 0 "[ . 1]" 1
258 1 42 TYR QB 1 43 ILE H 3.650 . 5.500 2.787 2.769 2.814 . 0 0 "[ . 1]" 1
259 1 42 TYR QB 1 43 ILE QG 3.210 . 4.620 3.240 3.073 4.057 . 0 0 "[ . 1]" 1
260 1 42 TYR HD1 1 43 ILE H 3.650 . 5.500 4.524 4.517 4.536 . 0 0 "[ . 1]" 1
261 1 42 TYR HD1 1 45 ARG H 3.650 . 5.500 4.553 4.107 5.213 . 0 0 "[ . 1]" 1
262 1 43 ILE H 1 43 ILE HB 3.650 . 5.500 2.583 2.443 3.691 . 0 0 "[ . 1]" 1
263 1 43 ILE HA 1 44 TRP H 3.440 . 5.080 3.504 3.457 3.583 . 0 0 "[ . 1]" 1
264 1 44 TRP H 1 44 TRP QB 2.650 . 3.500 2.392 2.253 2.699 . 0 0 "[ . 1]" 1
265 1 44 TRP H 1 45 ARG H 2.650 . 3.500 2.446 2.315 2.625 . 0 0 "[ . 1]" 1
266 1 44 TRP HD1 1 47 TRP H 3.650 . 5.500 4.705 4.239 5.353 . 0 0 "[ . 1]" 1
267 1 45 ARG H 1 45 ARG HA 2.335 . 2.870 2.784 2.746 2.821 . 0 0 "[ . 1]" 1
268 1 45 ARG H 1 45 ARG QB 2.650 . 3.500 2.328 2.243 2.498 . 0 0 "[ . 1]" 1
269 1 46 PRO HA 1 47 TRP H 2.565 . 3.330 3.366 3.337 3.405 0.075 3 0 "[ . 1]" 1
270 1 46 PRO HA 1 48 PHE H 3.650 . 5.500 4.533 4.435 4.657 . 0 0 "[ . 1]" 1
271 1 46 PRO QB 1 47 TRP H 3.650 . 4.020 3.530 3.292 3.709 . 0 0 "[ . 1]" 1
272 1 47 TRP H 1 47 TRP QB 2.675 . 3.550 2.334 2.294 2.430 . 0 0 "[ . 1]" 1
273 1 47 TRP H 1 48 PHE H 2.275 . 2.750 2.235 2.181 2.294 . 0 0 "[ . 1]" 1
274 1 47 TRP H 1 48 PHE HA 3.650 . 5.500 4.545 4.432 4.919 . 0 0 "[ . 1]" 1
275 1 47 TRP HA 1 48 PHE H 2.565 . 3.330 3.484 3.470 3.488 0.158 7 0 "[ . 1]" 1
276 1 47 TRP QB 1 48 PHE H 2.275 . 2.750 2.500 2.486 2.517 . 0 0 "[ . 1]" 1
277 1 48 PHE H 1 48 PHE HA 2.275 . 2.750 2.399 2.278 2.863 0.113 3 0 "[ . 1]" 1
278 1 48 PHE H 1 48 PHE QB 2.650 . 3.500 2.996 2.286 3.403 . 0 0 "[ . 1]" 1
279 1 48 PHE HA 1 48 PHE QB 2.280 . 2.760 2.306 2.178 2.368 . 0 0 "[ . 1]" 1
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