NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609305 |
5syq   |
30154 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5syq
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 541
_Distance_constraint_stats_list.Viol_count 483
_Distance_constraint_stats_list.Viol_total 1029.540
_Distance_constraint_stats_list.Viol_max 1.066
_Distance_constraint_stats_list.Viol_rms 0.0418
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.1184
_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 9 LYS 3.440 0.572 15 2 "[ -. 1 + ]"
1 10 VAL 10.975 0.816 4 3 "[ +. 1 ** ]"
1 11 ARG 2.440 0.380 17 0 "[ . 1 . ]"
1 12 GLU 0.520 0.065 1 0 "[ . 1 . ]"
1 13 LEU 3.628 0.703 2 3 "[ + .* - 1 . ]"
1 14 THR 1.033 0.156 1 0 "[ . 1 . ]"
1 15 PRO 0.121 0.121 1 0 "[ . 1 . ]"
1 16 GLN 0.719 0.098 7 0 "[ . 1 . ]"
1 17 GLU 0.214 0.101 1 0 "[ . 1 . ]"
1 18 LEU 1.656 0.326 14 0 "[ . 1 . ]"
1 19 GLU 0.056 0.056 1 0 "[ . 1 . ]"
1 20 LEU 1.630 0.326 14 0 "[ . 1 . ]"
1 21 PHE 1.184 0.638 4 1 "[ +. 1 . ]"
1 22 LYS 0.094 0.056 1 0 "[ . 1 . ]"
1 23 ARG 0.844 0.542 17 1 "[ . 1 . + ]"
1 24 ALA 1.009 0.192 17 0 "[ . 1 . ]"
1 25 MET 2.967 0.638 4 1 "[ +. 1 . ]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 27 ILE 0.024 0.024 4 0 "[ . 1 . ]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 30 HIS 6.352 0.396 16 0 "[ . 1 . ]"
1 31 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 33 TRP 0.000 0.000 . 0 "[ . 1 . ]"
1 34 GLN 0.024 0.024 4 0 "[ . 1 . ]"
1 35 TRP 1.096 0.144 12 0 "[ . 1 . ]"
1 36 ALA 0.024 0.024 4 0 "[ . 1 . ]"
1 37 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 38 ARG 2.200 0.565 7 1 "[ . + 1 . ]"
1 39 THR 2.857 0.565 7 1 "[ . + 1 . ]"
1 40 ASN 0.831 0.103 7 0 "[ . 1 . ]"
1 41 ASN 0.831 0.103 7 0 "[ . 1 . ]"
1 42 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 43 LYS 1.680 0.122 1 0 "[ . 1 . ]"
1 44 LEU 0.554 0.189 1 0 "[ . 1 . ]"
1 45 LEU 13.178 0.816 4 6 "[ * +.* - 1 ** ]"
1 46 THR 1.094 0.220 4 0 "[ . 1 . ]"
1 47 ASP 1.148 0.342 9 0 "[ . 1 . ]"
1 48 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 49 GLU 1.549 0.408 1 0 "[ . 1 . ]"
1 50 TRP 0.969 0.408 1 0 "[ . 1 . ]"
1 51 VAL 0.785 0.181 9 0 "[ . 1 . ]"
1 52 TRP 2.878 0.474 11 0 "[ . 1 . ]"
1 53 VAL 0.091 0.067 11 0 "[ . 1 . ]"
1 54 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 55 GLY 0.367 0.121 10 0 "[ . 1 . ]"
1 56 TYR 0.695 0.352 10 0 "[ . 1 . ]"
1 57 GLU 0.030 0.030 8 0 "[ . 1 . ]"
1 58 GLU 0.018 0.018 10 0 "[ . 1 . ]"
1 59 HIS 4.046 1.066 1 2 "[+ . 1 . - ]"
1 60 ILE 4.111 1.066 1 2 "[+ . 1 . - ]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 63 GLN 0.012 0.012 18 0 "[ . 1 . ]"
1 64 LEU 0.012 0.012 18 0 "[ . 1 . ]"
1 68 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 69 ALA 0.024 0.024 6 0 "[ . 1 . ]"
1 70 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 71 ALA 0.193 0.063 7 0 "[ . 1 . ]"
1 72 TRP 2.818 0.409 9 0 "[ . 1 . ]"
1 73 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 74 TRP 1.949 0.130 15 0 "[ . 1 . ]"
1 75 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 76 PHE 0.247 0.134 11 0 "[ . 1 . ]"
1 77 ILE 2.046 0.339 4 0 "[ . 1 . ]"
1 78 LYS 3.749 0.675 7 3 "[ . + -* . ]"
1 79 ASN 0.202 0.134 11 0 "[ . 1 . ]"
1 80 ARG 0.080 0.080 1 0 "[ . 1 . ]"
1 81 LEU 6.212 0.675 7 3 "[ . + -* . ]"
1 82 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 83 GLU 0.607 0.193 7 0 "[ . 1 . ]"
1 84 LEU 2.694 0.359 8 0 "[ . 1 . ]"
1 86 LEU 0.000 0.000 . 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 13 LEU H 1 13 LEU HG . . 4.620 4.021 2.757 4.381 . 0 0 "[ . 1 . ]" 1
2 1 52 TRP HB3 1 60 ILE MG . . 4.720 4.504 3.294 5.194 0.474 11 0 "[ . 1 . ]" 1
3 1 60 ILE HA 1 60 ILE MG . . 3.270 2.438 2.327 2.478 . 0 0 "[ . 1 . ]" 1
4 1 10 VAL HA 1 11 ARG H . . 3.140 2.517 2.400 2.676 . 0 0 "[ . 1 . ]" 1
5 1 10 VAL HA 1 10 VAL MG2 . . 3.570 3.202 3.183 3.208 . 0 0 "[ . 1 . ]" 1
6 1 10 VAL HA 1 47 ASP HA . . 4.520 4.120 3.825 4.564 0.044 1 0 "[ . 1 . ]" 1
7 1 52 TRP HA 1 53 VAL HB . . 5.040 4.773 4.717 4.850 . 0 0 "[ . 1 . ]" 1
8 1 52 TRP HA 1 71 ALA HA . . 3.320 2.154 1.955 2.415 . 0 0 "[ . 1 . ]" 1
9 1 52 TRP HA 1 71 ALA MB . . 4.200 2.278 1.958 2.849 . 0 0 "[ . 1 . ]" 1
10 1 52 TRP HA 1 72 TRP H . . 4.370 3.489 3.088 3.664 . 0 0 "[ . 1 . ]" 1
11 1 25 MET ME 1 77 ILE MD . . 4.950 4.024 3.613 4.617 . 0 0 "[ . 1 . ]" 1
12 1 46 THR MG 1 77 ILE MD . . 5.090 4.653 4.080 5.151 0.061 4 0 "[ . 1 . ]" 1
13 1 74 TRP H 1 77 ILE MD . . 4.230 3.977 3.760 4.134 . 0 0 "[ . 1 . ]" 1
14 1 74 TRP HA 1 77 ILE MD . . 3.860 2.177 2.001 2.281 . 0 0 "[ . 1 . ]" 1
15 1 74 TRP HB2 1 77 ILE MD . . 4.540 4.584 4.483 4.670 0.130 15 0 "[ . 1 . ]" 1
16 1 20 LEU HA 1 20 LEU MD1 . . 3.590 3.357 3.280 3.445 . 0 0 "[ . 1 . ]" 1
17 1 38 ARG HD3 1 39 THR HA . . 5.470 5.226 4.745 6.035 0.565 7 1 "[ . + 1 . ]" 1
18 1 60 ILE HB 1 60 ILE MD . . 3.580 2.412 2.319 3.232 . 0 0 "[ . 1 . ]" 1
19 1 60 ILE MD 1 71 ALA MB . . 5.180 4.030 2.008 5.177 . 0 0 "[ . 1 . ]" 1
20 1 13 LEU HA 1 13 LEU HG . . 3.980 2.818 2.291 3.730 . 0 0 "[ . 1 . ]" 1
21 1 13 LEU HA 1 18 LEU H . . 5.500 5.305 4.634 5.514 0.014 4 0 "[ . 1 . ]" 1
22 1 78 LYS HA 1 79 ASN HA . . 5.000 4.806 4.761 4.859 . 0 0 "[ . 1 . ]" 1
23 1 9 LYS HA 1 10 VAL H . . 3.120 2.491 2.144 3.480 0.360 16 0 "[ . 1 . ]" 1
24 1 9 LYS HA 1 10 VAL HA . . 4.820 4.370 4.008 4.601 . 0 0 "[ . 1 . ]" 1
25 1 78 LYS H 1 79 ASN HA . . 5.380 5.232 5.143 5.335 . 0 0 "[ . 1 . ]" 1
26 1 22 LYS HB2 1 27 ILE HB . . 5.060 2.137 1.855 2.447 . 0 0 "[ . 1 . ]" 1
27 1 50 TRP HZ3 1 71 ALA MB . . 4.540 2.836 2.267 3.335 . 0 0 "[ . 1 . ]" 1
28 1 52 TRP HB3 1 71 ALA MB . . 3.810 2.518 2.255 2.739 . 0 0 "[ . 1 . ]" 1
29 1 52 TRP HB2 1 71 ALA MB . . 3.690 2.592 2.120 3.193 . 0 0 "[ . 1 . ]" 1
30 1 52 TRP HE3 1 71 ALA MB . . 4.460 4.290 4.048 4.502 0.042 10 0 "[ . 1 . ]" 1
31 1 60 ILE HA 1 71 ALA MB . . 4.900 4.169 2.859 4.945 0.045 11 0 "[ . 1 . ]" 1
32 1 40 ASN HA 1 41 ASN HB2 . . 4.150 4.196 4.153 4.253 0.103 7 0 "[ . 1 . ]" 1
33 1 41 ASN HB2 1 42 PHE H . . 4.720 4.666 4.643 4.712 . 0 0 "[ . 1 . ]" 1
34 1 17 GLU HA 1 20 LEU MD2 . . 4.650 2.042 1.851 3.060 . 0 0 "[ . 1 . ]" 1
35 1 63 GLN HA 1 64 LEU H . . 3.310 2.327 2.150 2.851 . 0 0 "[ . 1 . ]" 1
36 1 52 TRP HB3 1 53 VAL H . . 4.300 3.918 3.740 4.021 . 0 0 "[ . 1 . ]" 1
37 1 27 ILE HA 1 27 ILE MG . . 3.630 2.426 2.393 2.450 . 0 0 "[ . 1 . ]" 1
38 1 27 ILE MD 1 27 ILE MG . . 3.170 1.973 1.948 1.994 . 0 0 "[ . 1 . ]" 1
39 1 24 ALA HA 1 81 LEU HA . . 4.260 3.199 2.172 3.815 . 0 0 "[ . 1 . ]" 1
40 1 23 ARG HB3 1 24 ALA HA . . 4.380 4.326 4.234 4.411 0.031 14 0 "[ . 1 . ]" 1
41 1 24 ALA HA 1 84 LEU MD2 . . 4.640 3.659 2.062 4.795 0.155 1 0 "[ . 1 . ]" 1
42 1 20 LEU HB3 1 20 LEU MD2 . . 3.590 2.103 1.995 2.231 . 0 0 "[ . 1 . ]" 1
43 1 20 LEU HA 1 20 LEU MD2 . . 4.120 4.116 4.098 4.129 0.009 8 0 "[ . 1 . ]" 1
44 1 20 LEU HB2 1 20 LEU MD2 . . 3.590 2.606 2.548 2.696 . 0 0 "[ . 1 . ]" 1
45 1 17 GLU H 1 20 LEU MD2 . . 5.360 4.177 3.794 5.362 0.002 1 0 "[ . 1 . ]" 1
46 1 19 GLU H 1 20 LEU MD2 . . 5.500 4.875 4.710 5.053 . 0 0 "[ . 1 . ]" 1
47 1 45 LEU MD1 1 52 TRP HE1 . . 3.580 2.708 2.188 3.388 . 0 0 "[ . 1 . ]" 1
48 1 19 GLU HA 1 22 LYS HB3 . . 4.510 4.365 4.166 4.566 0.056 1 0 "[ . 1 . ]" 1
49 1 63 GLN HA 1 64 LEU HA . . 4.540 4.438 4.391 4.552 0.012 18 0 "[ . 1 . ]" 1
50 1 14 THR HB 1 16 GLN HA . . 5.250 5.287 5.200 5.348 0.098 7 0 "[ . 1 . ]" 1
51 1 84 LEU HA 1 84 LEU MD2 . . 4.160 2.613 1.955 4.073 . 0 0 "[ . 1 . ]" 1
52 1 81 LEU HA 1 84 LEU MD2 . . 4.290 3.896 1.894 4.503 0.213 13 0 "[ . 1 . ]" 1
53 1 86 LEU HA 1 86 LEU MD2 . . 4.060 2.525 1.970 3.905 . 0 0 "[ . 1 . ]" 1
54 1 82 LYS HA 1 82 LYS HG2 . . 4.190 2.508 2.474 2.545 . 0 0 "[ . 1 . ]" 1
55 1 76 PHE HA 1 79 ASN HB3 . . 4.510 4.205 2.672 4.644 0.134 11 0 "[ . 1 . ]" 1
56 1 13 LEU MD2 1 45 LEU H . . 4.940 4.655 3.625 5.083 0.143 12 0 "[ . 1 . ]" 1
57 1 13 LEU MD2 1 45 LEU HA . . 4.230 4.056 2.482 4.933 0.703 2 3 "[ + .* - 1 . ]" 1
58 1 13 LEU MD1 1 45 LEU HA . . 4.230 3.198 2.074 4.214 . 0 0 "[ . 1 . ]" 1
59 1 36 ALA HA 1 41 ASN HA . . 3.920 3.576 3.444 3.880 . 0 0 "[ . 1 . ]" 1
60 1 33 TRP HA 1 36 ALA MB . . 3.350 2.097 1.951 2.305 . 0 0 "[ . 1 . ]" 1
61 1 27 ILE MG 1 32 TYR HA . . 3.550 2.339 2.055 2.872 . 0 0 "[ . 1 . ]" 1
62 1 10 VAL H 1 10 VAL HB . . 3.830 3.811 3.623 3.970 0.140 3 0 "[ . 1 . ]" 1
63 1 39 THR HB 1 42 PHE HA . . 3.880 2.087 1.958 2.275 . 0 0 "[ . 1 . ]" 1
64 1 39 THR HB 1 44 LEU HG . . 4.340 3.402 2.762 3.890 . 0 0 "[ . 1 . ]" 1
65 1 80 ARG H 1 80 ARG HB2 . . 3.750 2.413 2.313 2.589 . 0 0 "[ . 1 . ]" 1
66 1 64 LEU H 1 64 LEU MD1 . . 4.440 3.735 2.341 4.031 . 0 0 "[ . 1 . ]" 1
67 1 10 VAL HB 1 45 LEU MD2 . . 4.250 3.525 2.820 4.235 . 0 0 "[ . 1 . ]" 1
68 1 10 VAL MG2 1 45 LEU MD2 . . 4.050 2.063 1.826 2.653 . 0 0 "[ . 1 . ]" 1
69 1 78 LYS HA 1 81 LEU MD1 . . 4.940 3.304 2.227 4.950 0.010 10 0 "[ . 1 . ]" 1
70 1 18 LEU MD2 1 42 PHE HB3 . . 5.020 2.972 2.381 3.733 . 0 0 "[ . 1 . ]" 1
71 1 18 LEU MD2 1 42 PHE HB2 . . 4.840 3.577 2.611 4.372 . 0 0 "[ . 1 . ]" 1
72 1 24 ALA MB 1 81 LEU HA . . 4.630 3.397 2.648 3.962 . 0 0 "[ . 1 . ]" 1
73 1 86 LEU HA 1 86 LEU MD1 . . 4.060 3.373 2.052 3.877 . 0 0 "[ . 1 . ]" 1
74 1 20 LEU HA 1 23 ARG HB3 . . 3.720 2.313 2.065 3.660 . 0 0 "[ . 1 . ]" 1
75 1 52 TRP HB3 1 71 ALA HA . . 4.670 4.027 3.338 4.444 . 0 0 "[ . 1 . ]" 1
76 1 52 TRP HB2 1 71 ALA HA . . 4.590 4.093 3.474 4.508 . 0 0 "[ . 1 . ]" 1
77 1 71 ALA HA 1 72 TRP HE3 . . 4.500 2.858 2.557 3.095 . 0 0 "[ . 1 . ]" 1
78 1 71 ALA HA 1 72 TRP H . . 3.490 2.235 2.183 2.340 . 0 0 "[ . 1 . ]" 1
79 1 27 ILE HA 1 28 THR MG . . 4.440 3.541 3.370 3.671 . 0 0 "[ . 1 . ]" 1
80 1 33 TRP HA 1 34 GLN HA . . 4.940 4.779 4.727 4.811 . 0 0 "[ . 1 . ]" 1
81 1 78 LYS HA 1 81 LEU MD2 . . 4.940 4.061 2.839 4.936 . 0 0 "[ . 1 . ]" 1
82 1 78 LYS HA 1 81 LEU HG . . 3.810 3.878 3.440 4.485 0.675 7 3 "[ . + -* . ]" 1
83 1 24 ALA MB 1 77 ILE MD . . 4.820 4.204 3.972 4.638 . 0 0 "[ . 1 . ]" 1
84 1 23 ARG HB3 1 24 ALA MB . . 4.350 3.921 3.773 4.542 0.192 17 0 "[ . 1 . ]" 1
85 1 24 ALA MB 1 80 ARG HB2 . . 4.220 2.690 2.019 4.164 . 0 0 "[ . 1 . ]" 1
86 1 24 ALA MB 1 80 ARG HB3 . . 4.220 3.231 2.201 4.300 0.080 1 0 "[ . 1 . ]" 1
87 1 24 ALA MB 1 78 LYS HA . . 4.740 4.506 3.904 4.903 0.163 11 0 "[ . 1 . ]" 1
88 1 24 ALA MB 1 81 LEU MD1 . . 3.680 2.712 1.991 3.163 . 0 0 "[ . 1 . ]" 1
89 1 24 ALA MB 1 81 LEU MD2 . . 3.680 2.435 1.952 3.035 . 0 0 "[ . 1 . ]" 1
90 1 46 THR HB 1 47 ASP H . . 4.640 3.956 3.764 4.092 . 0 0 "[ . 1 . ]" 1
91 1 46 THR HB 1 51 VAL MG1 . . 4.370 2.924 2.292 3.557 . 0 0 "[ . 1 . ]" 1
92 1 46 THR HB 1 51 VAL HA . . 3.920 2.168 1.907 2.684 . 0 0 "[ . 1 . ]" 1
93 1 46 THR HB 1 51 VAL MG2 . . 4.370 2.199 1.852 3.204 . 0 0 "[ . 1 . ]" 1
94 1 44 LEU HA 1 45 LEU H . . 3.350 2.207 2.154 2.287 . 0 0 "[ . 1 . ]" 1
95 1 44 LEU HA 1 44 LEU HG . . 4.000 2.877 2.510 3.315 . 0 0 "[ . 1 . ]" 1
96 1 38 ARG HA 1 39 THR HA . . 4.870 4.625 4.578 4.663 . 0 0 "[ . 1 . ]" 1
97 1 82 LYS HA 1 82 LYS HG3 . . 4.190 2.909 2.863 2.973 . 0 0 "[ . 1 . ]" 1
98 1 44 LEU HB3 1 45 LEU H . . 4.660 3.085 2.721 3.373 . 0 0 "[ . 1 . ]" 1
99 1 22 LYS HB3 1 27 ILE HB . . 4.190 3.684 3.298 4.142 . 0 0 "[ . 1 . ]" 1
100 1 50 TRP HA 1 51 VAL H . . 3.350 2.270 2.180 2.363 . 0 0 "[ . 1 . ]" 1
101 1 39 THR MG 1 44 LEU MD1 . . 4.210 3.189 2.600 3.674 . 0 0 "[ . 1 . ]" 1
102 1 49 GLU HA 1 74 TRP HD1 . . 5.140 4.042 3.026 4.681 . 0 0 "[ . 1 . ]" 1
103 1 49 GLU HA 1 74 TRP HB2 . . 5.430 5.050 3.995 5.490 0.060 6 0 "[ . 1 . ]" 1
104 1 10 VAL MG2 1 45 LEU HB3 . . 4.270 2.502 1.913 3.154 . 0 0 "[ . 1 . ]" 1
105 1 52 TRP HE1 1 54 GLU HA . . 4.620 3.513 2.724 3.929 . 0 0 "[ . 1 . ]" 1
106 1 64 LEU HA 1 64 LEU HG . . 3.750 3.094 2.433 3.631 . 0 0 "[ . 1 . ]" 1
107 1 84 LEU HA 1 84 LEU MD1 . . 4.160 3.550 1.962 4.065 . 0 0 "[ . 1 . ]" 1
108 1 82 LYS H 1 82 LYS HG3 . . 4.300 2.506 2.401 2.586 . 0 0 "[ . 1 . ]" 1
109 1 42 PHE HA 1 44 LEU HG . . 4.390 3.464 2.701 4.345 . 0 0 "[ . 1 . ]" 1
110 1 72 TRP HA 1 73 SER H . . 3.400 2.316 2.154 2.453 . 0 0 "[ . 1 . ]" 1
111 1 13 LEU HA 1 14 THR HA . . 4.500 4.478 4.412 4.555 0.055 8 0 "[ . 1 . ]" 1
112 1 38 ARG H 1 39 THR HA . . 5.110 5.090 4.939 5.220 0.110 13 0 "[ . 1 . ]" 1
113 1 69 ALA HA 1 71 ALA H . . 4.570 3.827 3.496 4.094 . 0 0 "[ . 1 . ]" 1
114 1 38 ARG HD2 1 39 THR HA . . 5.470 5.453 5.111 5.628 0.158 9 0 "[ . 1 . ]" 1
115 1 33 TRP HB2 1 36 ALA MB . . 5.120 4.044 3.567 4.866 . 0 0 "[ . 1 . ]" 1
116 1 36 ALA MB 1 37 SER HA . . 4.420 3.842 3.704 3.937 . 0 0 "[ . 1 . ]" 1
117 1 33 TRP HB3 1 36 ALA MB . . 5.120 4.223 3.895 4.535 . 0 0 "[ . 1 . ]" 1
118 1 36 ALA MB 1 41 ASN HA . . 3.890 3.285 2.938 3.551 . 0 0 "[ . 1 . ]" 1
119 1 9 LYS HA 1 10 VAL MG2 . . 4.180 3.981 3.510 4.726 0.546 4 1 "[ +. 1 . ]" 1
120 1 44 LEU HA 1 53 VAL HA . . 3.990 2.512 2.033 2.890 . 0 0 "[ . 1 . ]" 1
121 1 76 PHE HA 1 79 ASN HB2 . . 4.510 2.629 2.296 2.992 . 0 0 "[ . 1 . ]" 1
122 1 50 TRP HA 1 51 VAL HA . . 4.700 4.367 4.286 4.462 . 0 0 "[ . 1 . ]" 1
123 1 51 VAL HA 1 51 VAL MG1 . . 3.620 2.396 2.366 2.423 . 0 0 "[ . 1 . ]" 1
124 1 22 LYS HB2 1 27 ILE MD . . 4.330 2.757 2.081 4.088 . 0 0 "[ . 1 . ]" 1
125 1 27 ILE MD 1 35 TRP HZ2 . . 4.850 4.421 3.675 4.836 . 0 0 "[ . 1 . ]" 1
126 1 27 ILE HB 1 27 ILE MD . . 3.580 2.605 2.350 3.232 . 0 0 "[ . 1 . ]" 1
127 1 22 LYS HB3 1 27 ILE MD . . 4.740 2.946 2.289 4.657 . 0 0 "[ . 1 . ]" 1
128 1 27 ILE MD 1 42 PHE HZ . . 4.230 3.144 2.304 3.843 . 0 0 "[ . 1 . ]" 1
129 1 22 LYS HA 1 27 ILE MD . . 3.600 2.390 1.901 3.531 . 0 0 "[ . 1 . ]" 1
130 1 81 LEU HA 1 84 LEU HG . . 5.190 3.328 2.033 5.549 0.359 8 0 "[ . 1 . ]" 1
131 1 45 LEU MD1 1 54 GLU HA . . 3.890 2.775 2.115 3.251 . 0 0 "[ . 1 . ]" 1
132 1 74 TRP HA 1 74 TRP HE3 . . 3.800 2.364 2.182 2.605 . 0 0 "[ . 1 . ]" 1
133 1 74 TRP HA 1 77 ILE HB . . 3.890 2.356 2.138 2.469 . 0 0 "[ . 1 . ]" 1
134 1 74 TRP HA 1 77 ILE H . . 4.270 3.205 2.980 3.354 . 0 0 "[ . 1 . ]" 1
135 1 18 LEU MD1 1 42 PHE HB3 . . 5.020 3.576 1.824 4.308 . 0 0 "[ . 1 . ]" 1
136 1 18 LEU HA 1 20 LEU MD2 . . 5.310 5.267 4.219 5.636 0.326 14 0 "[ . 1 . ]" 1
137 1 57 GLU HA 1 60 ILE MD . . 3.560 2.120 1.824 2.931 . 0 0 "[ . 1 . ]" 1
138 1 74 TRP HE3 1 77 ILE HB . . 4.560 2.422 2.247 2.611 . 0 0 "[ . 1 . ]" 1
139 1 84 LEU H 1 84 LEU MD1 . . 4.830 3.658 2.810 4.124 . 0 0 "[ . 1 . ]" 1
140 1 28 THR HA 1 28 THR MG . . 3.450 2.400 2.370 2.426 . 0 0 "[ . 1 . ]" 1
141 1 22 LYS HA 1 25 MET HA . . 5.500 5.211 5.010 5.513 0.013 4 0 "[ . 1 . ]" 1
142 1 22 LYS HA 1 27 ILE HB . . 3.810 3.336 2.918 3.623 . 0 0 "[ . 1 . ]" 1
143 1 53 VAL MG1 1 54 GLU H . . 3.720 2.650 2.457 2.783 . 0 0 "[ . 1 . ]" 1
144 1 28 THR H 1 28 THR MG . . 4.020 2.483 2.284 2.796 . 0 0 "[ . 1 . ]" 1
145 1 39 THR HA 1 53 VAL MG1 . . 3.530 2.590 2.251 3.473 . 0 0 "[ . 1 . ]" 1
146 1 53 VAL HA 1 53 VAL MG1 . . 3.570 2.398 2.374 2.420 . 0 0 "[ . 1 . ]" 1
147 1 9 LYS HA 1 10 VAL MG1 . . 3.900 3.792 3.398 4.472 0.572 15 1 "[ . 1 + ]" 1
148 1 10 VAL HA 1 10 VAL MG1 . . 3.380 2.315 2.235 2.384 . 0 0 "[ . 1 . ]" 1
149 1 10 VAL MG1 1 47 ASP HB3 . . 4.200 3.591 2.779 4.205 0.005 9 0 "[ . 1 . ]" 1
150 1 10 VAL MG1 1 47 ASP HB2 . . 4.200 2.967 2.154 3.867 . 0 0 "[ . 1 . ]" 1
151 1 10 VAL MG1 1 52 TRP HZ2 . . 3.430 2.239 1.909 2.997 . 0 0 "[ . 1 . ]" 1
152 1 10 VAL MG1 1 45 LEU MD1 . . 3.920 3.569 2.732 4.254 0.334 11 0 "[ . 1 . ]" 1
153 1 10 VAL MG1 1 47 ASP HA . . 4.920 4.841 4.416 5.262 0.342 9 0 "[ . 1 . ]" 1
154 1 10 VAL MG1 1 52 TRP HH2 . . 3.600 2.373 1.871 2.903 . 0 0 "[ . 1 . ]" 1
155 1 12 GLU HB2 1 13 LEU HA . . 4.870 4.686 4.608 4.792 . 0 0 "[ . 1 . ]" 1
156 1 13 LEU HA 1 17 GLU HB3 . . 4.990 4.600 4.152 5.091 0.101 1 0 "[ . 1 . ]" 1
157 1 77 ILE HA 1 77 ILE MD . . 4.490 3.833 3.826 3.842 . 0 0 "[ . 1 . ]" 1
158 1 24 ALA MB 1 77 ILE HA . . 3.850 3.039 2.676 3.516 . 0 0 "[ . 1 . ]" 1
159 1 21 PHE HA 1 24 ALA MB . . 3.950 3.029 2.335 3.349 . 0 0 "[ . 1 . ]" 1
160 1 53 VAL HA 1 53 VAL MG2 . . 3.600 2.370 2.347 2.417 . 0 0 "[ . 1 . ]" 1
161 1 53 VAL MG2 1 72 TRP HZ3 . . 4.620 2.405 2.084 2.997 . 0 0 "[ . 1 . ]" 1
162 1 53 VAL MG2 1 72 TRP HH2 . . 3.910 3.054 2.476 3.933 0.023 12 0 "[ . 1 . ]" 1
163 1 15 PRO HA 1 18 LEU H . . 4.220 3.537 3.288 3.901 . 0 0 "[ . 1 . ]" 1
164 1 15 PRO HA 1 18 LEU HB2 . . 4.530 2.917 2.285 4.332 . 0 0 "[ . 1 . ]" 1
165 1 15 PRO HA 1 18 LEU HB3 . . 4.530 3.940 2.496 4.651 0.121 1 0 "[ . 1 . ]" 1
166 1 51 VAL HA 1 51 VAL MG2 . . 3.620 2.367 2.342 2.398 . 0 0 "[ . 1 . ]" 1
167 1 24 ALA HA 1 84 LEU MD1 . . 4.640 2.732 1.913 4.547 . 0 0 "[ . 1 . ]" 1
168 1 81 LEU HA 1 84 LEU MD1 . . 4.290 2.697 1.987 4.512 0.222 7 0 "[ . 1 . ]" 1
169 1 46 THR HA 1 47 ASP H . . 3.390 2.304 2.196 2.458 . 0 0 "[ . 1 . ]" 1
170 1 46 THR HA 1 52 TRP HZ3 . . 4.560 2.753 2.245 3.529 . 0 0 "[ . 1 . ]" 1
171 1 45 LEU HB3 1 46 THR HA . . 5.500 4.344 3.843 4.727 . 0 0 "[ . 1 . ]" 1
172 1 46 THR HA 1 51 VAL MG1 . . 5.500 4.640 4.069 5.427 . 0 0 "[ . 1 . ]" 1
173 1 46 THR HA 1 51 VAL MG2 . . 5.500 4.338 3.770 5.181 . 0 0 "[ . 1 . ]" 1
174 1 45 LEU HA 1 46 THR H . . 3.440 2.298 2.214 2.354 . 0 0 "[ . 1 . ]" 1
175 1 43 LYS HA 1 44 LEU H . . 3.160 2.292 2.163 2.650 . 0 0 "[ . 1 . ]" 1
176 1 39 THR HA 1 53 VAL MG2 . . 3.470 2.095 1.844 3.041 . 0 0 "[ . 1 . ]" 1
177 1 11 ARG HA 1 12 GLU H . . 3.220 2.381 2.258 2.560 . 0 0 "[ . 1 . ]" 1
178 1 52 TRP HB2 1 53 VAL H . . 4.030 2.601 2.292 2.747 . 0 0 "[ . 1 . ]" 1
179 1 77 ILE MD 1 77 ILE MG . . 3.120 2.026 2.007 2.055 . 0 0 "[ . 1 . ]" 1
180 1 74 TRP HZ3 1 77 ILE MG . . 3.380 2.263 2.065 2.487 . 0 0 "[ . 1 . ]" 1
181 1 77 ILE MG 1 80 ARG H . . 5.120 4.688 4.478 4.928 . 0 0 "[ . 1 . ]" 1
182 1 77 ILE MG 1 78 LYS HA . . 4.040 3.199 3.075 3.337 . 0 0 "[ . 1 . ]" 1
183 1 24 ALA MB 1 77 ILE MG . . 2.930 2.155 1.921 2.608 . 0 0 "[ . 1 . ]" 1
184 1 74 TRP HE3 1 77 ILE MG . . 3.730 2.821 2.689 2.946 . 0 0 "[ . 1 . ]" 1
185 1 74 TRP HA 1 77 ILE MG . . 4.110 3.805 3.679 3.892 . 0 0 "[ . 1 . ]" 1
186 1 77 ILE HA 1 77 ILE MG . . 3.490 2.474 2.458 2.487 . 0 0 "[ . 1 . ]" 1
187 1 21 PHE HA 1 77 ILE MG . . 3.910 3.162 2.924 3.292 . 0 0 "[ . 1 . ]" 1
188 1 50 TRP HA 1 73 SER HA . . 3.310 2.078 1.803 2.340 . 0 0 "[ . 1 . ]" 1
189 1 44 LEU H 1 44 LEU MD2 . . 4.430 3.930 3.418 4.466 0.036 4 0 "[ . 1 . ]" 1
190 1 39 THR MG 1 44 LEU MD2 . . 4.210 2.783 2.370 3.327 . 0 0 "[ . 1 . ]" 1
191 1 18 LEU MD1 1 42 PHE HB2 . . 4.840 3.885 2.511 4.833 . 0 0 "[ . 1 . ]" 1
192 1 41 ASN HB3 1 42 PHE HB2 . . 5.160 4.699 4.615 4.768 . 0 0 "[ . 1 . ]" 1
193 1 25 MET ME 1 72 TRP HE1 . . 3.570 3.555 3.356 3.979 0.409 9 0 "[ . 1 . ]" 1
194 1 25 MET ME 1 72 TRP HZ2 . . 4.350 4.243 3.814 4.456 0.106 16 0 "[ . 1 . ]" 1
195 1 25 MET ME 1 72 TRP HE3 . . 4.620 3.986 3.562 4.462 . 0 0 "[ . 1 . ]" 1
196 1 25 MET ME 1 35 TRP HZ3 . . 4.370 3.143 2.554 4.453 0.083 11 0 "[ . 1 . ]" 1
197 1 25 MET ME 1 72 TRP HD1 . . 3.440 3.139 2.719 3.749 0.309 9 0 "[ . 1 . ]" 1
198 1 21 PHE HZ 1 25 MET ME . . 3.830 2.604 2.268 3.044 . 0 0 "[ . 1 . ]" 1
199 1 25 MET HA 1 25 MET ME . . 4.120 3.570 3.159 4.085 . 0 0 "[ . 1 . ]" 1
200 1 21 PHE HA 1 25 MET ME . . 4.940 4.703 4.356 5.578 0.638 4 1 "[ +. 1 . ]" 1
201 1 25 MET ME 1 77 ILE HA . . 4.670 4.096 3.435 5.009 0.339 4 0 "[ . 1 . ]" 1
202 1 74 TRP HH2 1 77 ILE MG . . 4.140 4.065 3.673 4.251 0.111 4 0 "[ . 1 . ]" 1
203 1 74 TRP HB2 1 74 TRP HD1 . . 3.680 2.521 2.375 2.557 . 0 0 "[ . 1 . ]" 1
204 1 49 GLU H 1 74 TRP HD1 . . 4.080 3.234 2.298 3.853 . 0 0 "[ . 1 . ]" 1
205 1 25 MET ME 1 76 PHE HZ . . 4.500 4.187 3.700 4.580 0.080 9 0 "[ . 1 . ]" 1
206 1 33 TRP HA 1 33 TRP HE3 . . 4.440 3.883 2.513 4.284 . 0 0 "[ . 1 . ]" 1
207 1 52 TRP HD1 1 54 GLU HA . . 3.890 3.339 3.061 3.720 . 0 0 "[ . 1 . ]" 1
208 1 52 TRP HD1 1 57 GLU H . . 5.460 4.495 3.373 5.490 0.030 8 0 "[ . 1 . ]" 1
209 1 52 TRP H 1 52 TRP HD1 . . 5.430 4.382 4.110 4.596 . 0 0 "[ . 1 . ]" 1
210 1 52 TRP HD1 1 53 VAL H . . 4.380 3.428 3.085 3.697 . 0 0 "[ . 1 . ]" 1
211 1 33 TRP H 1 33 TRP HD1 . . 3.830 2.423 2.215 2.975 . 0 0 "[ . 1 . ]" 1
212 1 21 PHE HZ 1 72 TRP HH2 . . 4.270 3.876 3.360 4.376 0.106 9 0 "[ . 1 . ]" 1
213 1 52 TRP HB3 1 52 TRP HZ3 . . 5.090 4.915 4.848 4.984 . 0 0 "[ . 1 . ]" 1
214 1 51 VAL HB 1 72 TRP HE3 . . 4.410 3.499 2.981 3.888 . 0 0 "[ . 1 . ]" 1
215 1 45 LEU HB2 1 52 TRP HZ2 . . 4.320 3.413 3.001 3.943 . 0 0 "[ . 1 . ]" 1
216 1 45 LEU MD1 1 52 TRP HZ2 . . 4.100 3.688 3.117 4.116 0.016 18 0 "[ . 1 . ]" 1
217 1 45 LEU HB3 1 52 TRP HZ2 . . 5.500 3.780 2.830 5.532 0.032 12 0 "[ . 1 . ]" 1
218 1 45 LEU MD2 1 52 TRP HZ2 . . 5.500 4.585 3.296 5.399 . 0 0 "[ . 1 . ]" 1
219 1 10 VAL MG2 1 52 TRP HZ2 . . 4.170 3.828 2.962 4.348 0.178 4 0 "[ . 1 . ]" 1
220 1 27 ILE MG 1 42 PHE HZ . . 4.100 2.808 2.350 3.237 . 0 0 "[ . 1 . ]" 1
221 1 59 HIS H 1 59 HIS HD2 . . 3.690 3.280 2.384 3.836 0.146 12 0 "[ . 1 . ]" 1
222 1 59 HIS HA 1 59 HIS HD2 . . 3.710 2.781 2.432 4.573 0.863 1 1 "[+ . 1 . ]" 1
223 1 46 THR MG 1 74 TRP HZ2 . . 4.430 2.676 2.017 3.676 . 0 0 "[ . 1 . ]" 1
224 1 27 ILE MG 1 35 TRP HD1 . . 4.190 2.890 2.405 3.860 . 0 0 "[ . 1 . ]" 1
225 1 27 ILE HA 1 35 TRP HD1 . . 5.190 4.170 3.833 4.896 . 0 0 "[ . 1 . ]" 1
226 1 35 TRP H 1 35 TRP HD1 . . 4.050 3.003 2.823 3.308 . 0 0 "[ . 1 . ]" 1
227 1 30 HIS HA 1 30 HIS HD2 . . 4.280 4.633 4.556 4.676 0.396 16 0 "[ . 1 . ]" 1
228 1 72 TRP HD1 1 76 PHE HZ . . 5.020 4.313 3.737 4.908 . 0 0 "[ . 1 . ]" 1
229 1 72 TRP HA 1 72 TRP HD1 . . 3.920 3.309 3.188 3.453 . 0 0 "[ . 1 . ]" 1
230 1 69 ALA MB 1 72 TRP HD1 . . 5.470 4.654 3.913 5.494 0.024 6 0 "[ . 1 . ]" 1
231 1 50 TRP HE3 1 71 ALA MB . . 3.690 2.745 1.876 3.376 . 0 0 "[ . 1 . ]" 1
232 1 21 PHE HZ 1 35 TRP HH2 . . 4.620 4.332 3.778 4.764 0.144 12 0 "[ . 1 . ]" 1
233 1 35 TRP HH2 1 39 THR MG . . 4.930 4.901 4.476 5.032 0.102 16 0 "[ . 1 . ]" 1
234 1 35 TRP HH2 1 72 TRP HZ2 . . 3.980 3.248 2.795 3.593 . 0 0 "[ . 1 . ]" 1
235 1 49 GLU HB2 1 50 TRP HD1 . . 3.700 3.038 2.055 4.027 0.327 15 0 "[ . 1 . ]" 1
236 1 50 TRP H 1 50 TRP HD1 . . 4.000 2.148 1.732 2.454 . 0 0 "[ . 1 . ]" 1
237 1 49 GLU HB3 1 50 TRP HD1 . . 3.700 2.523 1.732 4.108 0.408 1 0 "[ . 1 . ]" 1
238 1 35 TRP HE3 1 39 THR MG . . 3.380 2.004 1.913 2.112 . 0 0 "[ . 1 . ]" 1
239 1 27 ILE MD 1 35 TRP HE3 . . 4.230 3.076 2.755 3.609 . 0 0 "[ . 1 . ]" 1
240 1 35 TRP HA 1 35 TRP HE3 . . 3.800 3.262 2.814 3.468 . 0 0 "[ . 1 . ]" 1
241 1 38 ARG H 1 38 ARG HB3 . . 3.740 2.545 2.410 2.734 . 0 0 "[ . 1 . ]" 1
242 1 37 SER H 1 38 ARG H . . 3.940 2.483 2.352 2.650 . 0 0 "[ . 1 . ]" 1
243 1 36 ALA MB 1 38 ARG H . . 5.210 4.478 4.096 4.884 . 0 0 "[ . 1 . ]" 1
244 1 38 ARG H 1 38 ARG HB2 . . 3.740 3.238 2.621 3.696 . 0 0 "[ . 1 . ]" 1
245 1 38 ARG H 1 39 THR H . . 3.750 2.433 2.254 2.605 . 0 0 "[ . 1 . ]" 1
246 1 39 THR MG 1 43 LYS H . . 5.200 5.074 4.850 5.284 0.084 17 0 "[ . 1 . ]" 1
247 1 41 ASN HB3 1 43 LYS H . . 4.670 3.592 3.361 3.918 . 0 0 "[ . 1 . ]" 1
248 1 43 LYS H 1 44 LEU HG . . 4.130 4.010 3.737 4.211 0.081 5 0 "[ . 1 . ]" 1
249 1 43 LYS H 1 43 LYS HB3 . . 3.530 3.320 2.333 3.652 0.122 1 0 "[ . 1 . ]" 1
250 1 43 LYS H 1 44 LEU H . . 4.230 4.001 3.425 4.272 0.042 17 0 "[ . 1 . ]" 1
251 1 43 LYS H 1 43 LYS HB2 . . 3.530 2.485 2.257 2.876 . 0 0 "[ . 1 . ]" 1
252 1 39 THR HB 1 43 LYS H . . 4.300 3.610 3.325 3.851 . 0 0 "[ . 1 . ]" 1
253 1 52 TRP HD1 1 55 GLY H . . 4.520 4.313 3.631 4.578 0.058 7 0 "[ . 1 . ]" 1
254 1 45 LEU MD1 1 55 GLY H . . 4.740 4.246 3.855 4.790 0.050 12 0 "[ . 1 . ]" 1
255 1 54 GLU HA 1 55 GLY H . . 3.010 2.164 2.146 2.186 . 0 0 "[ . 1 . ]" 1
256 1 36 ALA MB 1 41 ASN H . . 4.190 3.762 3.464 4.006 . 0 0 "[ . 1 . ]" 1
257 1 54 GLU H 1 55 GLY H . . 4.770 4.560 4.504 4.596 . 0 0 "[ . 1 . ]" 1
258 1 54 GLU H 1 54 GLU HB3 . . 3.320 2.558 2.496 2.623 . 0 0 "[ . 1 . ]" 1
259 1 45 LEU MD1 1 54 GLU H . . 5.240 3.455 2.048 4.458 . 0 0 "[ . 1 . ]" 1
260 1 54 GLU H 1 54 GLU HB2 . . 3.320 2.450 2.419 2.509 . 0 0 "[ . 1 . ]" 1
261 1 53 VAL HA 1 54 GLU H . . 3.230 2.155 2.141 2.182 . 0 0 "[ . 1 . ]" 1
262 1 20 LEU HB3 1 21 PHE H . . 4.260 3.876 3.781 3.949 . 0 0 "[ . 1 . ]" 1
263 1 20 LEU HB2 1 21 PHE H . . 4.260 4.108 3.977 4.176 . 0 0 "[ . 1 . ]" 1
264 1 21 PHE H 1 21 PHE HB2 . . 3.620 2.635 2.564 2.666 . 0 0 "[ . 1 . ]" 1
265 1 21 PHE H 1 21 PHE HB3 . . 3.620 2.498 2.429 2.543 . 0 0 "[ . 1 . ]" 1
266 1 21 PHE H 1 77 ILE MG . . 5.490 4.972 4.745 5.309 . 0 0 "[ . 1 . ]" 1
267 1 21 PHE H 1 22 LYS H . . 3.410 2.774 2.692 2.827 . 0 0 "[ . 1 . ]" 1
268 1 18 LEU HA 1 21 PHE H . . 4.490 3.602 3.381 3.754 . 0 0 "[ . 1 . ]" 1
269 1 20 LEU MD1 1 21 PHE H . . 4.410 2.946 2.764 3.290 . 0 0 "[ . 1 . ]" 1
270 1 19 GLU H 1 21 PHE H . . 4.840 3.949 3.790 4.262 . 0 0 "[ . 1 . ]" 1
271 1 21 PHE H 1 23 ARG H . . 5.050 3.715 3.596 3.816 . 0 0 "[ . 1 . ]" 1
272 1 70 ARG H 1 71 ALA H . . 3.290 2.559 2.115 3.215 . 0 0 "[ . 1 . ]" 1
273 1 71 ALA H 1 71 ALA MB . . 3.320 2.760 2.483 2.863 . 0 0 "[ . 1 . ]" 1
274 1 69 ALA MB 1 71 ALA H . . 3.220 2.777 2.217 3.213 . 0 0 "[ . 1 . ]" 1
275 1 22 LYS HA 1 25 MET H . . 4.570 3.304 3.145 3.590 . 0 0 "[ . 1 . ]" 1
276 1 24 ALA H 1 25 MET H . . 3.470 2.569 2.469 2.675 . 0 0 "[ . 1 . ]" 1
277 1 25 MET H 1 77 ILE MG . . 5.500 4.765 4.154 5.254 . 0 0 "[ . 1 . ]" 1
278 1 21 PHE HA 1 25 MET H . . 4.730 4.115 3.864 4.442 . 0 0 "[ . 1 . ]" 1
279 1 25 MET H 1 25 MET HB3 . . 4.030 3.133 2.529 3.648 . 0 0 "[ . 1 . ]" 1
280 1 25 MET H 1 25 MET HB2 . . 4.030 2.421 2.340 2.476 . 0 0 "[ . 1 . ]" 1
281 1 23 ARG H 1 25 MET H . . 5.000 3.951 3.798 4.332 . 0 0 "[ . 1 . ]" 1
282 1 25 MET H 1 27 ILE H . . 5.280 4.153 3.895 4.297 . 0 0 "[ . 1 . ]" 1
283 1 24 ALA MB 1 25 MET H . . 3.490 2.652 2.433 2.766 . 0 0 "[ . 1 . ]" 1
284 1 23 ARG H 1 23 ARG HB2 . . 3.160 2.550 2.382 2.596 . 0 0 "[ . 1 . ]" 1
285 1 23 ARG H 1 24 ALA H . . 3.290 2.689 2.466 2.766 . 0 0 "[ . 1 . ]" 1
286 1 23 ARG H 1 23 ARG HB3 . . 3.060 2.598 2.502 3.602 0.542 17 1 "[ . 1 . + ]" 1
287 1 22 LYS H 1 23 ARG H . . 3.380 2.597 2.544 2.666 . 0 0 "[ . 1 . ]" 1
288 1 20 LEU MD1 1 23 ARG H . . 5.500 4.808 4.651 5.035 . 0 0 "[ . 1 . ]" 1
289 1 78 LYS HA 1 81 LEU H . . 3.760 3.295 3.040 3.606 . 0 0 "[ . 1 . ]" 1
290 1 81 LEU H 1 81 LEU HG . . 4.500 3.215 2.356 4.468 . 0 0 "[ . 1 . ]" 1
291 1 80 ARG HB2 1 81 LEU H . . 4.200 2.878 2.668 3.932 . 0 0 "[ . 1 . ]" 1
292 1 80 ARG HB3 1 81 LEU H . . 4.200 3.609 2.613 3.936 . 0 0 "[ . 1 . ]" 1
293 1 80 ARG H 1 81 LEU H . . 3.330 2.541 2.396 2.718 . 0 0 "[ . 1 . ]" 1
294 1 24 ALA MB 1 81 LEU H . . 4.020 3.093 2.684 3.355 . 0 0 "[ . 1 . ]" 1
295 1 81 LEU H 1 82 LYS H . . 3.540 2.615 2.478 2.784 . 0 0 "[ . 1 . ]" 1
296 1 53 VAL H 1 53 VAL MG2 . . 3.110 2.319 2.207 2.454 . 0 0 "[ . 1 . ]" 1
297 1 52 TRP HA 1 53 VAL H . . 3.290 2.354 2.300 2.494 . 0 0 "[ . 1 . ]" 1
298 1 53 VAL H 1 71 ALA MB . . 4.390 3.360 2.993 4.052 . 0 0 "[ . 1 . ]" 1
299 1 53 VAL H 1 53 VAL HB . . 3.410 2.491 2.458 2.521 . 0 0 "[ . 1 . ]" 1
300 1 17 GLU H 1 17 GLU HB3 . . 3.880 3.572 3.555 3.598 . 0 0 "[ . 1 . ]" 1
301 1 16 GLN H 1 17 GLU H . . 4.230 2.574 2.394 2.686 . 0 0 "[ . 1 . ]" 1
302 1 17 GLU H 1 18 LEU H . . 3.290 2.534 2.410 2.640 . 0 0 "[ . 1 . ]" 1
303 1 32 TYR H 1 32 TYR HB2 . . 3.640 2.537 2.472 2.566 . 0 0 "[ . 1 . ]" 1
304 1 31 ASN H 1 32 TYR H . . 3.080 2.409 2.169 2.554 . 0 0 "[ . 1 . ]" 1
305 1 32 TYR H 1 32 TYR HB3 . . 3.640 2.478 2.445 2.536 . 0 0 "[ . 1 . ]" 1
306 1 32 TYR H 1 33 TRP H . . 3.800 2.690 2.526 2.795 . 0 0 "[ . 1 . ]" 1
307 1 78 LYS H 1 78 LYS HB3 . . 3.720 3.573 3.566 3.587 . 0 0 "[ . 1 . ]" 1
308 1 74 TRP HE3 1 78 LYS H . . 4.670 3.916 3.241 4.164 . 0 0 "[ . 1 . ]" 1
309 1 75 GLU HA 1 78 LYS H . . 4.290 3.457 3.237 3.861 . 0 0 "[ . 1 . ]" 1
310 1 77 ILE HB 1 78 LYS H . . 3.590 2.617 2.434 2.739 . 0 0 "[ . 1 . ]" 1
311 1 77 ILE MG 1 78 LYS H . . 3.860 3.204 3.069 3.330 . 0 0 "[ . 1 . ]" 1
312 1 78 LYS H 1 78 LYS HB2 . . 3.720 2.333 2.313 2.380 . 0 0 "[ . 1 . ]" 1
313 1 23 ARG HB2 1 24 ALA H . . 3.980 3.796 2.581 4.035 0.055 11 0 "[ . 1 . ]" 1
314 1 23 ARG HB3 1 24 ALA H . . 3.620 2.598 2.358 3.401 . 0 0 "[ . 1 . ]" 1
315 1 24 ALA H 1 24 ALA MB . . 3.010 2.209 2.127 2.254 . 0 0 "[ . 1 . ]" 1
316 1 42 PHE H 1 43 LYS H . . 3.430 2.787 2.701 2.839 . 0 0 "[ . 1 . ]" 1
317 1 41 ASN H 1 42 PHE H . . 3.520 2.618 2.572 2.685 . 0 0 "[ . 1 . ]" 1
318 1 41 ASN HA 1 42 PHE H . . 3.500 2.857 2.783 2.891 . 0 0 "[ . 1 . ]" 1
319 1 36 ALA HA 1 42 PHE H . . 3.790 3.327 3.052 3.552 . 0 0 "[ . 1 . ]" 1
320 1 39 THR HB 1 42 PHE H . . 4.150 3.026 2.776 3.238 . 0 0 "[ . 1 . ]" 1
321 1 11 ARG HB2 1 12 GLU H . . 3.890 3.621 3.229 3.917 0.027 13 0 "[ . 1 . ]" 1
322 1 11 ARG HB3 1 12 GLU H . . 3.890 2.493 2.055 2.873 . 0 0 "[ . 1 . ]" 1
323 1 12 GLU H 1 12 GLU HB3 . . 3.780 2.620 2.510 2.831 . 0 0 "[ . 1 . ]" 1
324 1 12 GLU H 1 12 GLU HB2 . . 4.020 3.639 3.607 3.698 . 0 0 "[ . 1 . ]" 1
325 1 11 ARG H 1 12 GLU H . . 4.560 4.580 4.489 4.625 0.065 1 0 "[ . 1 . ]" 1
326 1 84 LEU H 1 84 LEU HG . . 4.390 2.809 1.938 4.497 0.107 7 0 "[ . 1 . ]" 1
327 1 83 GLU H 1 84 LEU H . . 3.600 2.540 2.436 2.694 . 0 0 "[ . 1 . ]" 1
328 1 84 LEU H 1 84 LEU MD2 . . 4.830 3.576 1.892 4.254 . 0 0 "[ . 1 . ]" 1
329 1 82 LYS HA 1 84 LEU H . . 4.590 3.882 3.484 4.222 . 0 0 "[ . 1 . ]" 1
330 1 81 LEU HA 1 84 LEU H . . 4.660 3.256 3.006 3.720 . 0 0 "[ . 1 . ]" 1
331 1 56 TYR H 1 56 TYR HB3 . . 4.140 3.709 3.618 3.808 . 0 0 "[ . 1 . ]" 1
332 1 52 TRP HD1 1 56 TYR H . . 4.190 3.944 2.874 4.542 0.352 10 0 "[ . 1 . ]" 1
333 1 56 TYR H 1 56 TYR HB2 . . 4.140 2.514 2.362 2.679 . 0 0 "[ . 1 . ]" 1
334 1 54 GLU HA 1 56 TYR H . . 4.160 3.462 3.260 3.650 . 0 0 "[ . 1 . ]" 1
335 1 55 GLY H 1 56 TYR H . . 3.470 2.547 2.289 2.788 . 0 0 "[ . 1 . ]" 1
336 1 50 TRP HA 1 74 TRP H . . 3.910 2.532 2.271 2.824 . 0 0 "[ . 1 . ]" 1
337 1 49 GLU HA 1 74 TRP H . . 5.500 5.230 4.321 5.613 0.113 9 0 "[ . 1 . ]" 1
338 1 74 TRP H 1 74 TRP HD1 . . 4.310 3.485 3.019 3.870 . 0 0 "[ . 1 . ]" 1
339 1 74 TRP H 1 74 TRP HB2 . . 3.380 2.198 2.108 2.309 . 0 0 "[ . 1 . ]" 1
340 1 73 SER HA 1 74 TRP H . . 3.120 2.257 2.222 2.317 . 0 0 "[ . 1 . ]" 1
341 1 73 SER HB3 1 74 TRP H . . 4.180 4.036 3.958 4.114 . 0 0 "[ . 1 . ]" 1
342 1 73 SER HB2 1 74 TRP H . . 4.180 3.320 2.663 3.987 . 0 0 "[ . 1 . ]" 1
343 1 74 TRP H 1 74 TRP HB3 . . 3.880 3.502 3.417 3.570 . 0 0 "[ . 1 . ]" 1
344 1 74 TRP H 1 75 GLU H . . 3.860 2.688 2.632 2.730 . 0 0 "[ . 1 . ]" 1
345 1 49 GLU H 1 49 GLU HB3 . . 4.110 3.767 3.329 3.870 . 0 0 "[ . 1 . ]" 1
346 1 47 ASP H 1 49 GLU H . . 4.050 2.960 2.629 3.339 . 0 0 "[ . 1 . ]" 1
347 1 48 GLY H 1 49 GLU H . . 3.790 2.694 2.647 2.807 . 0 0 "[ . 1 . ]" 1
348 1 49 GLU H 1 49 GLU HB2 . . 4.110 2.946 2.685 3.948 . 0 0 "[ . 1 . ]" 1
349 1 34 GLN H 1 35 TRP H . . 3.850 2.662 2.504 2.777 . 0 0 "[ . 1 . ]" 1
350 1 22 LYS HB2 1 27 ILE H . . 4.080 3.575 3.314 3.986 . 0 0 "[ . 1 . ]" 1
351 1 35 TRP H 1 36 ALA H . . 3.500 2.543 2.414 2.621 . 0 0 "[ . 1 . ]" 1
352 1 60 ILE H 1 60 ILE HB . . 3.160 2.545 2.393 3.740 0.580 17 1 "[ . 1 . + ]" 1
353 1 58 GLU HA 1 60 ILE H . . 4.220 3.811 3.484 4.238 0.018 10 0 "[ . 1 . ]" 1
354 1 57 GLU HA 1 60 ILE H . . 4.310 3.502 3.141 4.037 . 0 0 "[ . 1 . ]" 1
355 1 59 HIS H 1 60 ILE H . . 3.250 2.471 2.162 2.952 . 0 0 "[ . 1 . ]" 1
356 1 60 ILE H 1 60 ILE MD . . 3.950 3.679 3.487 3.946 . 0 0 "[ . 1 . ]" 1
357 1 59 HIS HD2 1 60 ILE H . . 4.930 4.991 4.670 5.996 1.066 1 1 "[+ . 1 . ]" 1
358 1 68 GLN HB3 1 69 ALA H . . 4.670 4.321 3.970 4.419 . 0 0 "[ . 1 . ]" 1
359 1 68 GLN HB2 1 69 ALA H . . 4.670 3.743 3.046 4.084 . 0 0 "[ . 1 . ]" 1
360 1 69 ALA H 1 69 ALA MB . . 3.010 2.155 2.027 2.298 . 0 0 "[ . 1 . ]" 1
361 1 75 GLU HB2 1 76 PHE H . . 4.500 2.702 2.422 2.915 . 0 0 "[ . 1 . ]" 1
362 1 75 GLU HB3 1 76 PHE H . . 4.500 3.598 3.329 3.801 . 0 0 "[ . 1 . ]" 1
363 1 76 PHE H 1 76 PHE HB3 . . 3.870 2.505 2.380 2.534 . 0 0 "[ . 1 . ]" 1
364 1 76 PHE H 1 76 PHE HB2 . . 3.870 2.643 2.592 2.769 . 0 0 "[ . 1 . ]" 1
365 1 75 GLU H 1 76 PHE H . . 3.910 2.594 2.529 2.760 . 0 0 "[ . 1 . ]" 1
366 1 26 GLY H 1 27 ILE H . . 3.530 2.548 2.402 2.723 . 0 0 "[ . 1 . ]" 1
367 1 30 HIS HB3 1 31 ASN H . . 4.650 3.257 2.453 3.931 . 0 0 "[ . 1 . ]" 1
368 1 28 THR H 1 31 ASN H . . 4.230 3.683 3.466 3.949 . 0 0 "[ . 1 . ]" 1
369 1 30 HIS HB2 1 31 ASN H . . 4.650 3.213 2.525 3.911 . 0 0 "[ . 1 . ]" 1
370 1 69 ALA HA 1 70 ARG H . . 3.300 2.180 2.143 2.228 . 0 0 "[ . 1 . ]" 1
371 1 70 ARG H 1 71 ALA MB . . 4.440 3.608 3.313 3.980 . 0 0 "[ . 1 . ]" 1
372 1 69 ALA MB 1 70 ARG H . . 3.990 3.037 2.800 3.271 . 0 0 "[ . 1 . ]" 1
373 1 10 VAL H 1 10 VAL MG2 . . 3.790 2.216 1.901 2.465 . 0 0 "[ . 1 . ]" 1
374 1 10 VAL H 1 10 VAL MG1 . . 3.310 2.857 2.105 3.387 0.077 6 0 "[ . 1 . ]" 1
375 1 86 LEU H 1 86 LEU MD1 . . 5.080 3.950 3.656 4.434 . 0 0 "[ . 1 . ]" 1
376 1 86 LEU H 1 86 LEU MD2 . . 5.080 3.897 3.487 4.935 . 0 0 "[ . 1 . ]" 1
377 1 82 LYS H 1 83 GLU H . . 3.680 2.611 2.537 2.695 . 0 0 "[ . 1 . ]" 1
378 1 83 GLU H 1 83 GLU HG3 . . 4.330 2.497 2.218 3.828 . 0 0 "[ . 1 . ]" 1
379 1 83 GLU H 1 83 GLU HG2 . . 4.330 3.659 2.597 3.815 . 0 0 "[ . 1 . ]" 1
380 1 81 LEU HA 1 83 GLU H . . 4.130 4.133 3.989 4.323 0.193 7 0 "[ . 1 . ]" 1
381 1 49 GLU HB3 1 50 TRP H . . 3.970 2.200 1.607 3.532 . 0 0 "[ . 1 . ]" 1
382 1 50 TRP H 1 73 SER HA . . 4.960 4.314 3.854 4.763 . 0 0 "[ . 1 . ]" 1
383 1 49 GLU HB2 1 50 TRP H . . 3.970 2.968 1.877 3.362 . 0 0 "[ . 1 . ]" 1
384 1 38 ARG HB2 1 39 THR H . . 4.340 4.074 3.957 4.187 . 0 0 "[ . 1 . ]" 1
385 1 39 THR H 1 41 ASN H . . 4.600 3.970 3.701 4.215 . 0 0 "[ . 1 . ]" 1
386 1 36 ALA HA 1 39 THR H . . 4.250 3.646 3.474 3.999 . 0 0 "[ . 1 . ]" 1
387 1 38 ARG HB3 1 39 THR H . . 4.340 3.498 2.630 4.130 . 0 0 "[ . 1 . ]" 1
388 1 39 THR H 1 53 VAL MG2 . . 5.400 4.502 4.267 5.467 0.067 11 0 "[ . 1 . ]" 1
389 1 39 THR H 1 39 THR MG . . 3.480 2.500 2.395 2.678 . 0 0 "[ . 1 . ]" 1
390 1 22 LYS H 1 22 LYS HB3 . . 3.490 2.487 2.453 2.560 . 0 0 "[ . 1 . ]" 1
391 1 20 LEU MD1 1 22 LYS H . . 5.500 4.834 4.701 5.036 . 0 0 "[ . 1 . ]" 1
392 1 22 LYS H 1 22 LYS HB2 . . 3.620 3.598 3.588 3.604 . 0 0 "[ . 1 . ]" 1
393 1 20 LEU H 1 22 LYS H . . 4.850 4.606 4.446 4.688 . 0 0 "[ . 1 . ]" 1
394 1 27 ILE MG 1 28 THR H . . 3.650 2.686 2.500 2.913 . 0 0 "[ . 1 . ]" 1
395 1 27 ILE HA 1 28 THR H . . 3.050 2.150 2.139 2.171 . 0 0 "[ . 1 . ]" 1
396 1 40 ASN H 1 41 ASN H . . 3.590 2.999 2.916 3.098 . 0 0 "[ . 1 . ]" 1
397 1 40 ASN H 1 40 ASN HB3 . . 4.090 3.531 3.515 3.573 . 0 0 "[ . 1 . ]" 1
398 1 39 THR H 1 40 ASN H . . 3.350 2.500 2.370 2.674 . 0 0 "[ . 1 . ]" 1
399 1 40 ASN H 1 40 ASN HB2 . . 4.090 3.196 3.163 3.248 . 0 0 "[ . 1 . ]" 1
400 1 40 ASN H 1 53 VAL MG1 . . 4.440 3.441 3.072 4.421 . 0 0 "[ . 1 . ]" 1
401 1 13 LEU HB2 1 14 THR H . . 4.810 4.460 4.313 4.565 . 0 0 "[ . 1 . ]" 1
402 1 14 THR H 1 17 GLU H . . 4.430 3.860 3.601 4.210 . 0 0 "[ . 1 . ]" 1
403 1 13 LEU MD1 1 14 THR H . . 5.500 4.380 3.582 5.656 0.156 1 0 "[ . 1 . ]" 1
404 1 13 LEU MD2 1 14 THR H . . 5.500 5.112 4.210 5.529 0.029 9 0 "[ . 1 . ]" 1
405 1 13 LEU HB3 1 14 THR H . . 4.810 4.133 3.881 4.296 . 0 0 "[ . 1 . ]" 1
406 1 14 THR H 1 14 THR MG . . 3.570 2.298 2.082 2.512 . 0 0 "[ . 1 . ]" 1
407 1 14 THR H 1 17 GLU HB2 . . 3.540 2.646 2.318 3.086 . 0 0 "[ . 1 . ]" 1
408 1 14 THR H 1 18 LEU H . . 4.810 4.469 4.044 4.780 . 0 0 "[ . 1 . ]" 1
409 1 68 GLN H 1 69 ALA MB . . 4.150 3.863 3.673 4.127 . 0 0 "[ . 1 . ]" 1
410 1 68 GLN H 1 69 ALA H . . 3.070 2.443 2.134 2.618 . 0 0 "[ . 1 . ]" 1
411 1 10 VAL MG1 1 46 THR H . . 4.120 3.898 3.433 4.204 0.084 1 0 "[ . 1 . ]" 1
412 1 46 THR H 1 46 THR MG . . 4.320 2.610 2.403 2.799 . 0 0 "[ . 1 . ]" 1
413 1 45 LEU MD1 1 46 THR H . . 5.160 4.759 4.624 4.895 . 0 0 "[ . 1 . ]" 1
414 1 10 VAL MG2 1 46 THR H . . 4.450 3.846 3.164 4.512 0.062 15 0 "[ . 1 . ]" 1
415 1 45 LEU HB3 1 46 THR H . . 3.580 2.790 2.606 3.064 . 0 0 "[ . 1 . ]" 1
416 1 11 ARG H 1 46 THR H . . 3.490 2.945 2.570 3.245 . 0 0 "[ . 1 . ]" 1
417 1 46 THR H 1 46 THR HB . . 4.200 3.471 3.372 3.549 . 0 0 "[ . 1 . ]" 1
418 1 45 LEU HB2 1 46 THR H . . 4.380 3.673 3.285 3.914 . 0 0 "[ . 1 . ]" 1
419 1 10 VAL MG1 1 47 ASP H . . 4.640 4.064 2.530 4.760 0.120 4 0 "[ . 1 . ]" 1
420 1 46 THR MG 1 47 ASP H . . 5.160 3.520 3.148 3.806 . 0 0 "[ . 1 . ]" 1
421 1 47 ASP H 1 52 TRP HZ3 . . 4.090 3.072 2.294 4.288 0.198 7 0 "[ . 1 . ]" 1
422 1 47 ASP H 1 48 GLY H . . 4.280 3.649 3.341 4.114 . 0 0 "[ . 1 . ]" 1
423 1 34 GLN HA 1 36 ALA H . . 4.510 4.314 4.133 4.534 0.024 4 0 "[ . 1 . ]" 1
424 1 33 TRP HA 1 36 ALA H . . 4.390 3.240 3.022 3.506 . 0 0 "[ . 1 . ]" 1
425 1 51 VAL H 1 51 VAL HB . . 3.690 2.500 2.454 2.580 . 0 0 "[ . 1 . ]" 1
426 1 51 VAL H 1 51 VAL MG1 . . 4.020 3.792 3.769 3.833 . 0 0 "[ . 1 . ]" 1
427 1 51 VAL H 1 74 TRP H . . 4.390 3.705 3.345 4.083 . 0 0 "[ . 1 . ]" 1
428 1 51 VAL H 1 72 TRP HE3 . . 5.140 5.067 4.757 5.321 0.181 9 0 "[ . 1 . ]" 1
429 1 51 VAL H 1 51 VAL MG2 . . 4.020 2.353 2.165 2.484 . 0 0 "[ . 1 . ]" 1
430 1 51 VAL H 1 73 SER HA . . 4.230 2.980 2.653 3.421 . 0 0 "[ . 1 . ]" 1
431 1 32 TYR HB2 1 33 TRP H . . 4.290 3.836 3.693 3.973 . 0 0 "[ . 1 . ]" 1
432 1 32 TYR HB3 1 33 TRP H . . 4.290 2.481 2.263 2.767 . 0 0 "[ . 1 . ]" 1
433 1 33 TRP H 1 35 TRP H . . 4.570 4.261 3.903 4.478 . 0 0 "[ . 1 . ]" 1
434 1 33 TRP H 1 34 GLN H . . 4.320 2.606 2.447 2.727 . 0 0 "[ . 1 . ]" 1
435 1 10 VAL MG1 1 52 TRP HE1 . . 5.090 4.266 3.535 5.193 0.103 12 0 "[ . 1 . ]" 1
436 1 52 TRP HE1 1 55 GLY H . . 4.790 4.509 3.325 4.911 0.121 10 0 "[ . 1 . ]" 1
437 1 46 THR MG 1 74 TRP HE1 . . 4.230 2.228 1.883 2.846 . 0 0 "[ . 1 . ]" 1
438 1 48 GLY H 1 74 TRP HE1 . . 5.010 3.943 2.785 4.890 . 0 0 "[ . 1 . ]" 1
439 1 36 ALA H 1 37 SER H . . 3.910 2.672 2.568 2.797 . 0 0 "[ . 1 . ]" 1
440 1 36 ALA MB 1 37 SER H . . 3.780 2.699 2.480 2.861 . 0 0 "[ . 1 . ]" 1
441 1 11 ARG H 1 45 LEU MD2 . . 5.230 4.685 3.951 5.357 0.127 3 0 "[ . 1 . ]" 1
442 1 11 ARG H 1 11 ARG HG2 . . 4.090 2.528 2.345 2.698 . 0 0 "[ . 1 . ]" 1
443 1 10 VAL MG2 1 11 ARG H . . 3.640 3.247 2.847 3.632 . 0 0 "[ . 1 . ]" 1
444 1 11 ARG H 1 11 ARG HG3 . . 4.090 3.909 3.751 4.033 . 0 0 "[ . 1 . ]" 1
445 1 10 VAL HB 1 11 ARG H . . 4.060 2.167 1.894 2.396 . 0 0 "[ . 1 . ]" 1
446 1 10 VAL MG1 1 11 ARG H . . 4.060 3.551 3.354 3.701 . 0 0 "[ . 1 . ]" 1
447 1 11 ARG H 1 45 LEU HB3 . . 4.360 4.349 3.826 4.740 0.380 17 0 "[ . 1 . ]" 1
448 1 80 ARG H 1 80 ARG HB3 . . 3.750 3.553 2.497 3.660 . 0 0 "[ . 1 . ]" 1
449 1 77 ILE HA 1 80 ARG H . . 4.260 3.596 3.319 3.831 . 0 0 "[ . 1 . ]" 1
450 1 24 ALA MB 1 80 ARG H . . 5.270 4.187 3.844 4.584 . 0 0 "[ . 1 . ]" 1
451 1 58 GLU H 1 59 HIS H . . 3.560 2.603 2.388 2.702 . 0 0 "[ . 1 . ]" 1
452 1 57 GLU H 1 58 GLU H . . 3.720 2.661 2.615 2.743 . 0 0 "[ . 1 . ]" 1
453 1 73 SER H 1 76 PHE HB2 . . 5.190 3.206 2.851 3.574 . 0 0 "[ . 1 . ]" 1
454 1 72 TRP HB3 1 73 SER H . . 4.560 2.719 2.355 3.293 . 0 0 "[ . 1 . ]" 1
455 1 72 TRP HB2 1 73 SER H . . 4.560 3.743 3.479 4.118 . 0 0 "[ . 1 . ]" 1
456 1 73 SER H 1 76 PHE HB3 . . 5.190 2.636 2.324 2.939 . 0 0 "[ . 1 . ]" 1
457 1 59 HIS H 1 59 HIS HB3 . . 3.710 3.670 3.584 3.755 0.045 5 0 "[ . 1 . ]" 1
458 1 59 HIS H 1 59 HIS HB2 . . 3.710 2.475 2.382 2.586 . 0 0 "[ . 1 . ]" 1
459 1 59 HIS H 1 60 ILE HB . . 4.950 4.618 4.063 5.467 0.517 17 1 "[ . 1 . + ]" 1
460 1 51 VAL MG1 1 52 TRP H . . 4.210 2.559 2.253 2.821 . 0 0 "[ . 1 . ]" 1
461 1 45 LEU H 1 52 TRP H . . 4.280 3.203 2.818 3.521 . 0 0 "[ . 1 . ]" 1
462 1 51 VAL HA 1 52 TRP H . . 3.120 2.168 2.148 2.226 . 0 0 "[ . 1 . ]" 1
463 1 52 TRP H 1 52 TRP HE3 . . 4.230 2.967 2.655 3.293 . 0 0 "[ . 1 . ]" 1
464 1 51 VAL MG2 1 52 TRP H . . 4.210 3.965 3.877 4.079 . 0 0 "[ . 1 . ]" 1
465 1 75 GLU H 1 75 GLU HG2 . . 4.490 3.131 2.503 3.699 . 0 0 "[ . 1 . ]" 1
466 1 75 GLU H 1 75 GLU HG3 . . 4.490 3.089 2.322 3.839 . 0 0 "[ . 1 . ]" 1
467 1 74 TRP HB2 1 75 GLU H . . 4.340 3.024 2.949 3.113 . 0 0 "[ . 1 . ]" 1
468 1 75 GLU H 1 77 ILE H . . 4.480 4.056 3.968 4.172 . 0 0 "[ . 1 . ]" 1
469 1 18 LEU HB2 1 19 GLU H . . 4.090 2.842 2.485 3.843 . 0 0 "[ . 1 . ]" 1
470 1 18 LEU HB3 1 19 GLU H . . 4.090 3.411 2.544 3.922 . 0 0 "[ . 1 . ]" 1
471 1 18 LEU MD1 1 19 GLU H . . 5.500 4.536 4.219 4.872 . 0 0 "[ . 1 . ]" 1
472 1 18 LEU MD2 1 19 GLU H . . 5.500 4.578 3.718 4.742 . 0 0 "[ . 1 . ]" 1
473 1 18 LEU HG 1 19 GLU H . . 5.470 4.503 3.498 5.183 . 0 0 "[ . 1 . ]" 1
474 1 16 GLN HA 1 19 GLU H . . 4.290 3.710 3.458 4.077 . 0 0 "[ . 1 . ]" 1
475 1 19 GLU H 1 20 LEU HG . . 5.250 4.503 4.223 4.949 . 0 0 "[ . 1 . ]" 1
476 1 46 THR MG 1 48 GLY H . . 4.790 3.653 3.013 4.019 . 0 0 "[ . 1 . ]" 1
477 1 82 LYS H 1 82 LYS HG2 . . 4.300 3.723 3.601 3.803 . 0 0 "[ . 1 . ]" 1
478 1 81 LEU MD1 1 82 LYS H . . 4.950 4.541 4.366 4.693 . 0 0 "[ . 1 . ]" 1
479 1 81 LEU MD2 1 82 LYS H . . 4.950 4.587 4.185 4.763 . 0 0 "[ . 1 . ]" 1
480 1 20 LEU H 1 20 LEU HB3 . . 3.810 2.316 2.200 2.392 . 0 0 "[ . 1 . ]" 1
481 1 20 LEU H 1 20 LEU HB2 . . 3.810 3.553 3.505 3.575 . 0 0 "[ . 1 . ]" 1
482 1 20 LEU H 1 20 LEU HG . . 3.450 2.626 2.447 2.926 . 0 0 "[ . 1 . ]" 1
483 1 20 LEU H 1 21 PHE H . . 3.330 2.598 2.547 2.701 . 0 0 "[ . 1 . ]" 1
484 1 20 LEU H 1 20 LEU MD2 . . 3.840 3.342 3.186 3.434 . 0 0 "[ . 1 . ]" 1
485 1 17 GLU HA 1 20 LEU H . . 4.100 3.938 3.634 4.142 0.042 18 0 "[ . 1 . ]" 1
486 1 44 LEU H 1 44 LEU HG . . 3.590 2.928 2.385 3.613 0.023 4 0 "[ . 1 . ]" 1
487 1 44 LEU H 1 44 LEU MD1 . . 4.430 3.190 2.126 3.884 . 0 0 "[ . 1 . ]" 1
488 1 44 LEU H 1 45 LEU HG . . 4.890 4.498 3.875 4.877 . 0 0 "[ . 1 . ]" 1
489 1 13 LEU HG 1 44 LEU H . . 4.880 3.461 2.146 5.069 0.189 1 0 "[ . 1 . ]" 1
490 1 71 ALA H 1 72 TRP HE1 . . 5.130 4.963 4.757 5.193 0.063 7 0 "[ . 1 . ]" 1
491 1 35 TRP HZ2 1 72 TRP HE1 . . 5.500 5.343 4.865 5.579 0.079 11 0 "[ . 1 . ]" 1
492 1 35 TRP HZ3 1 72 TRP HE1 . . 5.500 4.695 4.135 5.524 0.024 15 0 "[ . 1 . ]" 1
493 1 60 ILE HA 1 62 LYS H . . 4.480 3.332 2.905 3.623 . 0 0 "[ . 1 . ]" 1
494 1 77 ILE H 1 78 LYS H . . 3.700 2.747 2.700 2.808 . 0 0 "[ . 1 . ]" 1
495 1 76 PHE HB3 1 77 ILE H . . 4.490 2.560 2.485 2.619 . 0 0 "[ . 1 . ]" 1
496 1 76 PHE HB2 1 77 ILE H . . 4.490 3.893 3.858 3.927 . 0 0 "[ . 1 . ]" 1
497 1 77 ILE H 1 77 ILE HB . . 3.790 2.440 2.426 2.460 . 0 0 "[ . 1 . ]" 1
498 1 77 ILE H 1 77 ILE MD . . 4.040 3.470 3.426 3.499 . 0 0 "[ . 1 . ]" 1
499 1 27 ILE H 1 27 ILE HG12 . . 4.300 3.175 2.079 3.657 . 0 0 "[ . 1 . ]" 1
500 1 27 ILE H 1 27 ILE HG13 . . 4.300 2.626 2.179 3.643 . 0 0 "[ . 1 . ]" 1
501 1 22 LYS HB3 1 27 ILE H . . 5.360 5.041 4.791 5.384 0.024 4 0 "[ . 1 . ]" 1
502 1 27 ILE H 1 27 ILE HB . . 3.340 2.468 2.444 2.516 . 0 0 "[ . 1 . ]" 1
503 1 27 ILE H 1 28 THR H . . 4.870 4.521 4.428 4.580 . 0 0 "[ . 1 . ]" 1
504 1 27 ILE H 1 27 ILE MD . . 3.990 3.487 3.208 3.625 . 0 0 "[ . 1 . ]" 1
505 1 22 LYS HA 1 27 ILE H . . 4.250 3.473 3.218 3.877 . 0 0 "[ . 1 . ]" 1
506 1 27 ILE H 1 27 ILE MG . . 4.050 3.765 3.760 3.773 . 0 0 "[ . 1 . ]" 1
507 1 18 LEU H 1 18 LEU HB2 . . 3.670 2.220 1.957 2.633 . 0 0 "[ . 1 . ]" 1
508 1 18 LEU H 1 18 LEU HB3 . . 3.670 3.388 2.413 3.616 . 0 0 "[ . 1 . ]" 1
509 1 18 LEU H 1 20 LEU H . . 4.620 4.129 3.945 4.382 . 0 0 "[ . 1 . ]" 1
510 1 17 GLU HB2 1 18 LEU H . . 3.970 2.869 2.752 3.025 . 0 0 "[ . 1 . ]" 1
511 1 18 LEU H 1 19 GLU H . . 3.270 2.467 2.352 2.566 . 0 0 "[ . 1 . ]" 1
512 1 64 LEU H 1 64 LEU MD2 . . 4.440 3.697 3.162 4.337 . 0 0 "[ . 1 . ]" 1
513 1 64 LEU H 1 64 LEU HG . . 4.180 2.722 1.879 3.501 . 0 0 "[ . 1 . ]" 1
514 1 75 GLU HA 1 79 ASN H . . 4.930 4.024 3.740 4.255 . 0 0 "[ . 1 . ]" 1
515 1 79 ASN H 1 79 ASN HB2 . . 3.660 2.650 2.508 2.686 . 0 0 "[ . 1 . ]" 1
516 1 78 LYS HB3 1 79 ASN H . . 3.840 3.534 3.360 3.737 . 0 0 "[ . 1 . ]" 1
517 1 79 ASN H 1 81 LEU H . . 4.300 4.044 3.821 4.221 . 0 0 "[ . 1 . ]" 1
518 1 78 LYS HB2 1 79 ASN H . . 3.840 2.692 2.523 2.830 . 0 0 "[ . 1 . ]" 1
519 1 78 LYS H 1 79 ASN H . . 3.350 2.623 2.542 2.752 . 0 0 "[ . 1 . ]" 1
520 1 76 PHE HA 1 79 ASN H . . 4.550 3.393 3.179 3.742 . 0 0 "[ . 1 . ]" 1
521 1 77 ILE HA 1 79 ASN H . . 4.700 4.447 4.274 4.735 0.035 11 0 "[ . 1 . ]" 1
522 1 79 ASN H 1 80 ARG H . . 3.160 2.693 2.605 2.857 . 0 0 "[ . 1 . ]" 1
523 1 79 ASN H 1 79 ASN HB3 . . 3.660 3.421 2.549 3.533 . 0 0 "[ . 1 . ]" 1
524 1 51 VAL HB 1 72 TRP H . . 4.610 3.260 2.899 3.807 . 0 0 "[ . 1 . ]" 1
525 1 72 TRP H 1 72 TRP HE3 . . 3.590 2.519 2.280 2.808 . 0 0 "[ . 1 . ]" 1
526 1 71 ALA MB 1 72 TRP H . . 3.940 2.799 2.518 2.950 . 0 0 "[ . 1 . ]" 1
527 1 12 GLU HB2 1 13 LEU H . . 3.680 2.157 1.975 2.334 . 0 0 "[ . 1 . ]" 1
528 1 12 GLU HB3 1 13 LEU H . . 4.280 3.666 3.545 3.775 . 0 0 "[ . 1 . ]" 1
529 1 45 LEU H 1 45 LEU MD2 . . 4.980 4.090 3.761 4.380 . 0 0 "[ . 1 . ]" 1
530 1 45 LEU H 1 45 LEU HG . . 4.140 3.043 2.663 3.634 . 0 0 "[ . 1 . ]" 1
531 1 10 VAL MG2 1 45 LEU H . . 5.500 5.624 4.848 6.316 0.816 4 3 "[ +. 1 *- ]" 1
532 1 44 LEU HG 1 45 LEU H . . 5.500 4.848 4.398 5.136 . 0 0 "[ . 1 . ]" 1
533 1 44 LEU HB2 1 45 LEU H . . 4.660 3.939 3.647 4.150 . 0 0 "[ . 1 . ]" 1
534 1 45 LEU H 1 45 LEU MD1 . . 3.650 3.172 2.083 4.005 0.355 18 0 "[ . 1 . ]" 1
535 1 13 LEU MD1 1 45 LEU H . . 4.940 4.475 3.884 4.950 0.010 3 0 "[ . 1 . ]" 1
536 1 45 LEU H 1 46 THR HB . . 4.870 4.781 4.497 5.090 0.220 4 0 "[ . 1 . ]" 1
537 1 45 LEU H 1 45 LEU HB2 . . 3.960 2.643 2.289 3.118 . 0 0 "[ . 1 . ]" 1
538 1 56 TYR H 1 57 GLU H . . 3.510 2.594 2.105 2.997 . 0 0 "[ . 1 . ]" 1
539 1 57 GLU H 1 57 GLU HB2 . . 3.680 2.696 2.377 3.597 . 0 0 "[ . 1 . ]" 1
540 1 57 GLU H 1 57 GLU HB3 . . 3.680 3.341 2.437 3.600 . 0 0 "[ . 1 . ]" 1
541 1 36 ALA HA 1 41 ASN H . . 3.900 3.572 3.388 3.864 . 0 0 "[ . 1 . ]" 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 21
_Distance_constraint_stats_list.Viol_count 130
_Distance_constraint_stats_list.Viol_total 1428.068
_Distance_constraint_stats_list.Viol_max 1.957
_Distance_constraint_stats_list.Viol_rms 0.4715
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2099
_Distance_constraint_stats_list.Viol_average_violations_only 0.6103
_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 11 ARG 43.348 1.818 11 18 [*-********+*******]
1 14 THR 1.833 0.214 7 0 "[ . 1 . ]"
1 18 LEU 1.833 0.214 7 0 "[ . 1 . ]"
1 20 LEU 0.590 0.174 11 0 "[ . 1 . ]"
1 24 ALA 0.590 0.174 11 0 "[ . 1 . ]"
1 32 TYR 0.073 0.053 7 0 "[ . 1 . ]"
1 36 ALA 0.073 0.053 7 0 "[ . 1 . ]"
1 45 LEU 3.428 0.705 7 2 "[ . + 1- . ]"
1 46 THR 43.348 1.818 11 18 [*-********+*******]
1 49 GLU 26.570 1.957 17 17 "[* ************-*+*]"
1 51 VAL 0.014 0.014 1 0 "[ . 1 . ]"
1 52 TRP 3.428 0.705 7 2 "[ . + 1- . ]"
1 53 VAL 3.475 0.808 11 2 "[ . - 1+ . ]"
1 70 ARG 3.475 0.808 11 2 "[ . - 1+ . ]"
1 72 TRP 0.014 0.014 1 0 "[ . 1 . ]"
1 74 TRP 26.577 1.957 17 17 "[* ************-*+*]"
1 78 LYS 0.006 0.006 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 51 VAL H 1 72 TRP O . . 2.000 1.787 1.648 1.878 . 0 0 "[ . 1 . ]" 2
2 1 51 VAL N 1 72 TRP O . . 3.000 2.581 2.448 2.746 . 0 0 "[ . 1 . ]" 2
3 1 51 VAL O 1 72 TRP H . . 2.000 1.803 1.698 2.014 0.014 1 0 "[ . 1 . ]" 2
4 1 51 VAL O 1 72 TRP N . . 3.000 2.702 2.642 2.823 . 0 0 "[ . 1 . ]" 2
5 1 32 TYR O 1 36 ALA H . . 2.000 1.896 1.741 2.053 0.053 7 0 "[ . 1 . ]" 2
6 1 32 TYR O 1 36 ALA N . . 3.000 2.758 2.658 2.837 . 0 0 "[ . 1 . ]" 2
7 1 45 LEU H 1 52 TRP O . . 2.000 2.079 1.789 2.705 0.705 7 2 "[ . + 1- . ]" 2
8 1 45 LEU N 1 52 TRP O . . 3.000 2.995 2.666 3.559 0.559 7 1 "[ . + 1 . ]" 2
9 1 49 GLU O 1 74 TRP N . . 3.000 4.476 3.033 4.957 1.957 17 17 "[* ************-*+*]" 2
10 1 14 THR O 1 18 LEU H . . 2.000 2.084 1.885 2.214 0.214 7 0 "[ . 1 . ]" 2
11 1 14 THR O 1 18 LEU N . . 3.000 2.950 2.759 3.103 0.103 7 0 "[ . 1 . ]" 2
12 1 11 ARG O 1 46 THR H . . 2.000 3.219 2.762 3.818 1.818 11 18 [*-********+*******] 2
13 1 11 ARG O 1 46 THR N . . 3.000 4.160 3.714 4.753 1.753 11 18 [*-********+*******] 2
14 1 74 TRP O 1 78 LYS H . . 2.000 1.939 1.842 2.006 0.006 7 0 "[ . 1 . ]" 2
15 1 74 TRP O 1 78 LYS N . . 3.000 2.860 2.790 2.949 . 0 0 "[ . 1 . ]" 2
16 1 11 ARG H 1 46 THR O . . 2.000 1.900 1.741 2.231 0.231 11 0 "[ . 1 . ]" 2
17 1 11 ARG N 1 46 THR O . . 3.000 2.798 2.645 3.182 0.182 11 0 "[ . 1 . ]" 2
18 1 20 LEU O 1 24 ALA H . . 2.000 2.018 1.935 2.174 0.174 11 0 "[ . 1 . ]" 2
19 1 20 LEU O 1 24 ALA N . . 3.000 2.912 2.693 2.981 . 0 0 "[ . 1 . ]" 2
20 1 53 VAL H 1 70 ARG O . . 2.000 2.130 1.986 2.808 0.808 11 2 "[ . - 1+ . ]" 2
21 1 53 VAL N 1 70 ARG O . . 3.000 3.031 2.915 3.590 0.590 11 1 "[ . 1+ . ]" 2
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