NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396952 |
1soy   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1soy
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 700
_Distance_constraint_stats_list.Viol_count 2708
_Distance_constraint_stats_list.Viol_total 6139.143
_Distance_constraint_stats_list.Viol_max 0.483
_Distance_constraint_stats_list.Viol_rms 0.0587
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0219
_Distance_constraint_stats_list.Viol_average_violations_only 0.1134
_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 6 SER 0.224 0.079 13 0 "[ . 1 . 2]"
1 7 GLU 0.850 0.078 19 0 "[ . 1 . 2]"
1 8 PHE 6.290 0.344 18 0 "[ . 1 . 2]"
1 9 HIS 1.468 0.330 17 0 "[ . 1 . 2]"
1 10 ARG 0.599 0.094 9 0 "[ . 1 . 2]"
1 11 LEU 3.276 0.422 3 0 "[ . 1 . 2]"
1 12 ALA 0.460 0.160 3 0 "[ . 1 . 2]"
1 13 ASP 0.874 0.101 3 0 "[ . 1 . 2]"
1 14 GLN 2.722 0.199 19 0 "[ . 1 . 2]"
1 15 LEU 12.856 0.430 12 0 "[ . 1 . 2]"
1 16 TRP 6.803 0.430 12 0 "[ . 1 . 2]"
1 17 LEU 1.386 0.326 6 0 "[ . 1 . 2]"
1 18 THR 1.386 0.326 6 0 "[ . 1 . 2]"
1 19 ILE 3.299 0.316 2 0 "[ . 1 . 2]"
1 20 GLU 6.036 0.335 6 0 "[ . 1 . 2]"
1 21 GLU 1.331 0.130 20 0 "[ . 1 . 2]"
1 22 ARG 2.811 0.303 11 0 "[ . 1 . 2]"
1 23 LEU 0.349 0.168 2 0 "[ . 1 . 2]"
1 24 ASP 2.467 0.190 1 0 "[ . 1 . 2]"
1 25 ASP 1.050 0.284 3 0 "[ . 1 . 2]"
1 26 TRP 1.924 0.284 3 0 "[ . 1 . 2]"
1 27 ASP 0.447 0.138 14 0 "[ . 1 . 2]"
1 28 GLY 1.092 0.173 9 0 "[ . 1 . 2]"
1 29 ASP 1.723 0.232 18 0 "[ . 1 . 2]"
1 30 SER 2.586 0.295 19 0 "[ . 1 . 2]"
1 31 ASP 1.875 0.398 19 0 "[ . 1 . 2]"
1 32 ILE 5.818 0.367 16 0 "[ . 1 . 2]"
1 33 ASP 4.847 0.367 16 0 "[ . 1 . 2]"
1 34 CYS 14.998 0.398 7 0 "[ . 1 . 2]"
1 35 GLU 4.966 0.184 12 0 "[ . 1 . 2]"
1 36 ILE 10.839 0.288 11 0 "[ . 1 . 2]"
1 37 ASN 8.197 0.288 11 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 VAL 1.352 0.241 5 0 "[ . 1 . 2]"
1 41 LEU 17.322 0.316 2 0 "[ . 1 . 2]"
1 42 THR 12.785 0.332 20 0 "[ . 1 . 2]"
1 43 ILE 3.767 0.384 2 0 "[ . 1 . 2]"
1 44 THR 5.854 0.398 7 0 "[ . 1 . 2]"
1 45 PHE 2.751 0.256 9 0 "[ . 1 . 2]"
1 46 GLU 8.119 0.295 19 0 "[ . 1 . 2]"
1 47 ASN 3.427 0.244 7 0 "[ . 1 . 2]"
1 48 GLY 0.095 0.052 20 0 "[ . 1 . 2]"
1 49 SER 0.265 0.095 13 0 "[ . 1 . 2]"
1 50 LYS 2.477 0.230 5 0 "[ . 1 . 2]"
1 51 ILE 6.218 0.345 7 0 "[ . 1 . 2]"
1 52 ILE 13.036 0.384 2 0 "[ . 1 . 2]"
1 53 ILE 18.723 0.443 2 0 "[ . 1 . 2]"
1 54 ASN 14.269 0.443 2 0 "[ . 1 . 2]"
1 55 ARG 17.248 0.415 7 0 "[ . 1 . 2]"
1 56 GLN 6.738 0.296 20 0 "[ . 1 . 2]"
1 57 GLU 3.579 0.406 6 0 "[ . 1 . 2]"
1 59 LEU 8.285 0.483 13 0 "[ . 1 . 2]"
1 60 HIS 11.680 0.430 12 0 "[ . 1 . 2]"
1 61 GLN 6.501 0.372 1 0 "[ . 1 . 2]"
1 62 VAL 12.550 0.372 1 0 "[ . 1 . 2]"
1 63 TRP 14.403 0.376 19 0 "[ . 1 . 2]"
1 64 LEU 9.738 0.266 1 0 "[ . 1 . 2]"
1 65 ALA 6.068 0.245 18 0 "[ . 1 . 2]"
1 66 THR 4.910 0.242 1 0 "[ . 1 . 2]"
1 67 LYS 4.454 0.254 3 0 "[ . 1 . 2]"
1 68 GLN 5.348 0.254 3 0 "[ . 1 . 2]"
1 69 GLY 0.740 0.095 6 0 "[ . 1 . 2]"
1 70 GLY 5.496 0.255 17 0 "[ . 1 . 2]"
1 71 TYR 3.032 0.244 11 0 "[ . 1 . 2]"
1 72 HIS 6.526 0.266 1 0 "[ . 1 . 2]"
1 73 PHE 5.832 0.320 5 0 "[ . 1 . 2]"
1 74 ASP 2.638 0.188 14 0 "[ . 1 . 2]"
1 75 LEU 5.865 0.333 14 0 "[ . 1 . 2]"
1 76 LYS 5.031 0.306 11 0 "[ . 1 . 2]"
1 77 GLY 0.041 0.024 17 0 "[ . 1 . 2]"
1 78 ASP 0.024 0.024 17 0 "[ . 1 . 2]"
1 79 GLU 9.142 0.402 3 0 "[ . 1 . 2]"
1 80 TRP 4.276 0.208 4 0 "[ . 1 . 2]"
1 81 ILE 13.207 0.465 5 0 "[ . 1 . 2]"
1 82 CYS 12.552 0.341 17 0 "[ . 1 . 2]"
1 83 ASP 1.194 0.244 11 0 "[ . 1 . 2]"
1 84 ARG 2.125 0.255 17 0 "[ . 1 . 2]"
1 86 GLY 2.416 0.213 4 0 "[ . 1 . 2]"
1 87 GLU 6.839 0.441 4 0 "[ . 1 . 2]"
1 88 THR 11.664 0.441 4 0 "[ . 1 . 2]"
1 89 PHE 14.306 0.402 3 0 "[ . 1 . 2]"
1 90 TRP 10.725 0.314 2 0 "[ . 1 . 2]"
1 91 ASP 6.072 0.253 2 0 "[ . 1 . 2]"
1 92 LEU 11.696 0.368 19 0 "[ . 1 . 2]"
1 93 LEU 5.274 0.368 19 0 "[ . 1 . 2]"
1 94 GLU 1.046 0.179 14 0 "[ . 1 . 2]"
1 95 GLN 2.368 0.197 1 0 "[ . 1 . 2]"
1 96 ALA 3.626 0.233 10 0 "[ . 1 . 2]"
1 97 ALA 0.265 0.108 3 0 "[ . 1 . 2]"
1 98 THR 1.929 0.208 13 0 "[ . 1 . 2]"
1 99 GLN 8.887 0.414 2 0 "[ . 1 . 2]"
1 100 GLN 2.820 0.414 2 0 "[ . 1 . 2]"
1 101 ALA 0.818 0.119 14 0 "[ . 1 . 2]"
1 102 GLY 0.077 0.076 14 0 "[ . 1 . 2]"
1 103 GLU 3.773 0.208 13 0 "[ . 1 . 2]"
1 104 THR 2.713 0.270 20 0 "[ . 1 . 2]"
1 105 VAL 7.577 0.325 16 0 "[ . 1 . 2]"
1 106 SER 4.921 0.303 19 0 "[ . 1 . 2]"
1 107 PHE 7.603 0.314 2 0 "[ . 1 . 2]"
1 108 ARG 4.616 0.270 20 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 6 SER HA 1 7 GLU H 0.000 . 3.600 3.559 3.502 3.618 0.018 20 0 "[ . 1 . 2]" 1
2 1 6 SER H 1 6 SER HA 0.000 . 2.950 2.761 2.677 2.842 . 0 0 "[ . 1 . 2]" 1
3 1 6 SER QB 1 7 GLU H 0.000 . 5.010 2.732 2.272 3.468 . 0 0 "[ . 1 . 2]" 1
4 1 6 SER QB 1 8 PHE H 0.000 . 5.380 5.150 4.813 5.459 0.079 13 0 "[ . 1 . 2]" 1
5 1 7 GLU HA 1 8 PHE H 0.000 . 3.600 3.640 3.580 3.678 0.078 19 0 "[ . 1 . 2]" 1
6 1 7 GLU H 1 8 PHE H 0.000 . 3.730 2.901 2.667 3.217 . 0 0 "[ . 1 . 2]" 1
7 1 7 GLU QB 1 8 PHE H 0.000 . 4.480 2.370 2.203 2.691 . 0 0 "[ . 1 . 2]" 1
8 1 7 GLU QG 1 8 PHE H 0.000 . 5.690 3.847 3.203 4.344 . 0 0 "[ . 1 . 2]" 1
9 1 8 PHE HA 1 8 PHE QE 0.000 . 6.070 4.281 4.107 4.504 . 0 0 "[ . 1 . 2]" 1
10 1 8 PHE HA 1 9 HIS H 0.000 . 3.680 3.586 3.488 3.632 . 0 0 "[ . 1 . 2]" 1
11 1 8 PHE HA 1 11 LEU H 0.000 . 4.500 3.685 3.120 4.047 . 0 0 "[ . 1 . 2]" 1
12 1 8 PHE H 1 60 HIS HA 0.000 . 5.000 5.228 5.100 5.344 0.344 18 0 "[ . 1 . 2]" 1
13 1 8 PHE HZ 1 62 VAL H 0.000 . 5.000 4.638 2.767 5.117 0.117 4 0 "[ . 1 . 2]" 1
14 1 8 PHE QB 1 9 HIS H 0.000 . 4.480 2.661 2.286 3.195 . 0 0 "[ . 1 . 2]" 1
15 1 8 PHE QD 1 9 HIS H 0.000 . 6.010 4.184 3.552 4.811 . 0 0 "[ . 1 . 2]" 1
16 1 8 PHE QD 1 60 HIS H 0.000 . 7.120 4.898 4.014 5.453 . 0 0 "[ . 1 . 2]" 1
17 1 8 PHE QE 1 56 GLN H 0.000 . 7.120 4.621 3.336 7.143 0.023 13 0 "[ . 1 . 2]" 1
18 1 8 PHE QE 1 62 VAL H 0.000 . 7.120 3.882 3.080 4.447 . 0 0 "[ . 1 . 2]" 1
19 1 8 PHE QE 1 63 TRP H 0.000 . 7.120 6.322 5.655 6.973 . 0 0 "[ . 1 . 2]" 1
20 1 9 HIS HA 1 10 ARG H 0.000 . 4.250 3.597 3.516 3.625 . 0 0 "[ . 1 . 2]" 1
21 1 9 HIS HA 1 12 ALA H 0.000 . 4.500 3.531 3.169 4.080 . 0 0 "[ . 1 . 2]" 1
22 1 9 HIS HA 1 12 ALA MB 0.000 . 5.530 2.491 2.161 3.021 . 0 0 "[ . 1 . 2]" 1
23 1 9 HIS H 1 9 HIS HD2 0.000 . 4.330 4.027 2.567 4.660 0.330 17 0 "[ . 1 . 2]" 1
24 1 9 HIS QB 1 10 ARG H 0.000 . 4.610 2.820 2.295 3.708 . 0 0 "[ . 1 . 2]" 1
25 1 10 ARG HA 1 13 ASP H 0.000 . 4.500 3.592 3.241 4.120 . 0 0 "[ . 1 . 2]" 1
26 1 10 ARG HA 1 14 GLN H 0.000 . 4.500 4.174 3.982 4.424 . 0 0 "[ . 1 . 2]" 1
27 1 10 ARG HB2 1 11 LEU H 0.000 . 3.600 3.132 2.330 3.694 0.094 9 0 "[ . 1 . 2]" 1
28 1 10 ARG H 1 10 ARG HB3 0.000 . 3.560 3.124 2.480 3.579 0.019 16 0 "[ . 1 . 2]" 1
29 1 10 ARG H 1 10 ARG HB2 0.000 . 2.950 2.261 2.066 2.509 . 0 0 "[ . 1 . 2]" 1
30 1 10 ARG QG 1 11 LEU H 0.000 . 4.760 4.125 3.376 4.660 . 0 0 "[ . 1 . 2]" 1
31 1 11 LEU HA 1 11 LEU MD1 0.000 . 3.980 3.907 3.718 3.949 . 0 0 "[ . 1 . 2]" 1
32 1 11 LEU HA 1 11 LEU MD2 0.000 . 3.980 2.236 2.093 4.050 0.070 3 0 "[ . 1 . 2]" 1
33 1 11 LEU HA 1 12 ALA H 0.000 . 3.750 3.581 3.493 3.635 . 0 0 "[ . 1 . 2]" 1
34 1 11 LEU HA 1 14 GLN H 0.000 . 4.500 3.566 3.116 3.847 . 0 0 "[ . 1 . 2]" 1
35 1 11 LEU HA 1 14 GLN QB 0.000 . 5.380 3.155 2.367 4.301 . 0 0 "[ . 1 . 2]" 1
36 1 11 LEU HA 1 15 LEU H 0.000 . 4.500 4.082 3.819 4.405 . 0 0 "[ . 1 . 2]" 1
37 1 11 LEU HB3 1 12 ALA H 0.000 . 3.640 3.523 3.290 3.800 0.160 3 0 "[ . 1 . 2]" 1
38 1 11 LEU HB2 1 12 ALA H 0.000 . 3.600 2.668 2.424 3.746 0.146 3 0 "[ . 1 . 2]" 1
39 1 11 LEU H 1 11 LEU HB3 0.000 . 3.410 3.441 2.180 3.548 0.138 2 0 "[ . 1 . 2]" 1
40 1 11 LEU H 1 11 LEU HB2 0.000 . 2.950 2.370 2.251 3.372 0.422 3 0 "[ . 1 . 2]" 1
41 1 11 LEU H 1 11 LEU HG 0.000 . 3.050 2.301 2.099 2.405 . 0 0 "[ . 1 . 2]" 1
42 1 11 LEU H 1 11 LEU MD1 0.000 . 5.020 3.484 3.301 3.664 . 0 0 "[ . 1 . 2]" 1
43 1 12 ALA HA 1 13 ASP H 0.000 . 3.620 3.603 3.557 3.643 0.023 4 0 "[ . 1 . 2]" 1
44 1 12 ALA HA 1 15 LEU H 0.000 . 4.500 3.544 3.107 3.701 . 0 0 "[ . 1 . 2]" 1
45 1 12 ALA H 1 14 GLN H 0.000 . 4.500 4.360 4.136 4.523 0.023 10 0 "[ . 1 . 2]" 1
46 1 12 ALA MB 1 13 ASP H 0.000 . 4.630 2.483 2.258 2.785 . 0 0 "[ . 1 . 2]" 1
47 1 12 ALA MB 1 55 ARG HB3 0.000 . 6.530 4.442 3.634 5.132 . 0 0 "[ . 1 . 2]" 1
48 1 13 ASP HA 1 14 GLN H 0.000 . 3.770 3.583 3.532 3.659 . 0 0 "[ . 1 . 2]" 1
49 1 13 ASP HA 1 16 TRP QB 0.000 . 5.380 2.566 2.062 2.898 . 0 0 "[ . 1 . 2]" 1
50 1 13 ASP HB3 1 14 GLN H 0.000 . 3.600 2.935 2.211 3.624 0.024 4 0 "[ . 1 . 2]" 1
51 1 13 ASP HB2 1 14 GLN H 0.000 . 3.600 3.277 2.736 3.677 0.077 12 0 "[ . 1 . 2]" 1
52 1 13 ASP H 1 13 ASP HB3 0.000 . 3.410 3.120 2.569 3.511 0.101 3 0 "[ . 1 . 2]" 1
53 1 13 ASP H 1 13 ASP HB2 0.000 . 2.980 2.107 1.922 2.317 . 0 0 "[ . 1 . 2]" 1
54 1 13 ASP H 1 14 GLN H 0.000 . 3.600 2.875 2.673 3.058 . 0 0 "[ . 1 . 2]" 1
55 1 14 GLN HA 1 15 LEU H 0.000 . 3.600 3.661 3.621 3.696 0.096 13 0 "[ . 1 . 2]" 1
56 1 14 GLN HA 1 18 THR H 0.000 . 4.500 3.958 3.570 4.374 . 0 0 "[ . 1 . 2]" 1
57 1 14 GLN H 1 14 GLN HA 0.000 . 3.030 2.785 2.712 2.849 . 0 0 "[ . 1 . 2]" 1
58 1 14 GLN H 1 14 GLN HG3 0.000 . 3.770 3.176 1.956 3.811 0.041 4 0 "[ . 1 . 2]" 1
59 1 14 GLN H 1 14 GLN HG2 0.000 . 2.950 2.622 2.138 3.149 0.199 19 0 "[ . 1 . 2]" 1
60 1 14 GLN H 1 16 TRP H 0.000 . 4.500 4.445 4.245 4.545 0.045 19 0 "[ . 1 . 2]" 1
61 1 14 GLN QB 1 15 LEU H 0.000 . 4.510 2.900 2.180 3.747 . 0 0 "[ . 1 . 2]" 1
62 1 15 LEU HA 1 15 LEU HB2 0.000 . 2.950 2.525 2.233 3.069 0.119 2 0 "[ . 1 . 2]" 1
63 1 15 LEU HA 1 16 TRP H 0.000 . 4.380 3.527 3.472 3.563 . 0 0 "[ . 1 . 2]" 1
64 1 15 LEU HA 1 18 THR H 0.000 . 4.500 3.419 3.055 3.966 . 0 0 "[ . 1 . 2]" 1
65 1 15 LEU HB2 1 16 TRP H 0.000 . 3.600 3.384 2.015 3.901 0.301 4 0 "[ . 1 . 2]" 1
66 1 15 LEU HG 1 16 TRP H 0.000 . 3.600 2.812 2.156 4.030 0.430 12 0 "[ . 1 . 2]" 1
67 1 15 LEU H 1 15 LEU HB3 0.000 . 3.080 2.757 2.311 3.488 0.408 11 0 "[ . 1 . 2]" 1
68 1 15 LEU H 1 15 LEU HB2 0.000 . 3.230 3.225 2.181 3.548 0.318 13 0 "[ . 1 . 2]" 1
69 1 15 LEU H 1 15 LEU HG 0.000 . 3.130 2.201 1.933 2.687 . 0 0 "[ . 1 . 2]" 1
70 1 15 LEU H 1 15 LEU MD1 0.000 . 5.790 3.684 3.351 4.014 . 0 0 "[ . 1 . 2]" 1
71 1 15 LEU H 1 16 TRP H 0.000 . 3.600 2.715 2.587 2.840 . 0 0 "[ . 1 . 2]" 1
72 1 16 TRP HA 1 17 LEU H 0.000 . 3.790 3.589 3.559 3.641 . 0 0 "[ . 1 . 2]" 1
73 1 16 TRP HA 1 19 ILE HB 0.000 . 4.500 3.299 2.905 4.530 0.030 2 0 "[ . 1 . 2]" 1
74 1 16 TRP HA 1 19 ILE H 0.000 . 4.500 3.909 3.474 4.260 . 0 0 "[ . 1 . 2]" 1
75 1 16 TRP HA 1 41 LEU HB3 0.000 . 5.500 5.448 5.050 5.622 0.122 17 0 "[ . 1 . 2]" 1
76 1 16 TRP HA 1 41 LEU MD1 0.000 . 6.530 2.440 2.035 3.396 . 0 0 "[ . 1 . 2]" 1
77 1 16 TRP H 1 16 TRP HD1 0.000 . 5.090 4.323 2.216 5.250 0.160 11 0 "[ . 1 . 2]" 1
78 1 16 TRP HZ2 1 41 LEU H 0.000 . 5.000 4.366 2.985 5.134 0.134 7 0 "[ . 1 . 2]" 1
79 1 16 TRP HZ2 1 54 ASN HA 0.000 . 5.500 3.290 2.174 5.090 . 0 0 "[ . 1 . 2]" 1
80 1 16 TRP HZ2 1 55 ARG H 0.000 . 5.000 4.201 2.967 4.807 . 0 0 "[ . 1 . 2]" 1
81 1 16 TRP QB 1 17 LEU H 0.000 . 4.740 2.423 2.222 2.645 . 0 0 "[ . 1 . 2]" 1
82 1 16 TRP QB 1 41 LEU HB2 0.000 . 6.380 5.368 4.222 5.897 . 0 0 "[ . 1 . 2]" 1
83 1 17 LEU HG 1 18 THR H 0.000 . 3.600 3.568 2.571 3.926 0.326 6 0 "[ . 1 . 2]" 1
84 1 17 LEU H 1 17 LEU MD1 0.000 . 5.300 3.992 3.550 4.160 . 0 0 "[ . 1 . 2]" 1
85 1 17 LEU H 1 17 LEU MD2 0.000 . 5.410 3.878 2.819 4.240 . 0 0 "[ . 1 . 2]" 1
86 1 18 THR HA 1 21 GLU H 0.000 . 4.500 3.808 3.405 4.082 . 0 0 "[ . 1 . 2]" 1
87 1 18 THR HA 1 21 GLU QB 0.000 . 5.380 2.922 2.337 3.529 . 0 0 "[ . 1 . 2]" 1
88 1 18 THR HA 1 22 ARG H 0.000 . 4.500 3.862 3.558 4.307 . 0 0 "[ . 1 . 2]" 1
89 1 18 THR HB 1 19 ILE H 0.000 . 3.600 2.568 2.248 2.945 . 0 0 "[ . 1 . 2]" 1
90 1 18 THR H 1 18 THR HB 0.000 . 3.050 2.602 2.357 2.810 . 0 0 "[ . 1 . 2]" 1
91 1 18 THR MG 1 19 ILE H 0.000 . 5.120 3.454 3.168 3.656 . 0 0 "[ . 1 . 2]" 1
92 1 19 ILE HA 1 19 ILE MD 0.000 . 4.260 3.763 2.136 3.943 . 0 0 "[ . 1 . 2]" 1
93 1 19 ILE HA 1 20 GLU H 0.000 . 3.790 3.608 3.551 3.690 . 0 0 "[ . 1 . 2]" 1
94 1 19 ILE HA 1 22 ARG HB3 0.000 . 4.500 3.042 2.229 3.704 . 0 0 "[ . 1 . 2]" 1
95 1 19 ILE HA 1 22 ARG HB2 0.000 . 4.500 3.851 3.055 4.547 0.047 12 0 "[ . 1 . 2]" 1
96 1 19 ILE HA 1 22 ARG H 0.000 . 4.500 3.608 2.899 3.909 . 0 0 "[ . 1 . 2]" 1
97 1 19 ILE HB 1 20 GLU H 0.000 . 3.600 2.682 2.441 3.253 . 0 0 "[ . 1 . 2]" 1
98 1 19 ILE HB 1 41 LEU HB3 0.000 . 5.500 5.556 5.133 5.816 0.316 2 0 "[ . 1 . 2]" 1
99 1 19 ILE H 1 19 ILE HB 0.000 . 2.950 2.451 2.270 2.748 . 0 0 "[ . 1 . 2]" 1
100 1 19 ILE H 1 19 ILE MD 0.000 . 4.330 3.402 3.149 3.739 . 0 0 "[ . 1 . 2]" 1
101 1 19 ILE H 1 41 LEU MD1 0.000 . 6.030 4.836 4.169 5.664 . 0 0 "[ . 1 . 2]" 1
102 1 19 ILE H 1 90 TRP HZ3 0.000 . 5.000 4.945 4.019 5.232 0.232 14 0 "[ . 1 . 2]" 1
103 1 19 ILE MD 1 20 GLU H 0.000 . 5.410 4.592 4.260 5.060 . 0 0 "[ . 1 . 2]" 1
104 1 19 ILE MG 1 20 GLU H 0.000 . 4.860 3.387 3.112 4.065 . 0 0 "[ . 1 . 2]" 1
105 1 20 GLU HA 1 20 GLU HB3 0.000 . 3.130 2.978 2.507 3.065 . 0 0 "[ . 1 . 2]" 1
106 1 20 GLU HA 1 21 GLU H 0.000 . 3.730 3.575 3.534 3.630 . 0 0 "[ . 1 . 2]" 1
107 1 20 GLU HA 1 23 LEU QB 0.000 . 5.380 3.524 2.850 4.698 . 0 0 "[ . 1 . 2]" 1
108 1 20 GLU HA 1 24 ASP H 0.000 . 4.500 3.930 3.711 4.146 . 0 0 "[ . 1 . 2]" 1
109 1 20 GLU HA 1 34 CYS HB3 0.000 . 5.500 4.155 3.713 4.655 . 0 0 "[ . 1 . 2]" 1
110 1 20 GLU HA 1 34 CYS HB2 0.000 . 5.500 3.666 3.262 4.161 . 0 0 "[ . 1 . 2]" 1
111 1 20 GLU HA 1 41 LEU HB3 0.000 . 5.500 5.522 5.053 5.659 0.159 20 0 "[ . 1 . 2]" 1
112 1 20 GLU HA 1 41 LEU MD1 0.000 . 6.530 4.123 3.496 5.211 . 0 0 "[ . 1 . 2]" 1
113 1 20 GLU HB3 1 21 GLU H 0.000 . 3.600 2.446 2.211 3.258 . 0 0 "[ . 1 . 2]" 1
114 1 20 GLU HB3 1 34 CYS HB2 0.000 . 5.500 5.619 5.212 5.834 0.334 17 0 "[ . 1 . 2]" 1
115 1 20 GLU HB2 1 21 GLU H 0.000 . 3.600 3.480 2.271 3.730 0.130 20 0 "[ . 1 . 2]" 1
116 1 20 GLU H 1 20 GLU HA 0.000 . 3.080 2.747 2.684 2.803 . 0 0 "[ . 1 . 2]" 1
117 1 20 GLU H 1 20 GLU HB3 0.000 . 3.130 2.756 2.454 3.465 0.335 6 0 "[ . 1 . 2]" 1
118 1 20 GLU H 1 20 GLU HB2 0.000 . 3.100 2.318 2.078 2.490 . 0 0 "[ . 1 . 2]" 1
119 1 20 GLU H 1 41 LEU MD1 0.000 . 6.030 3.538 2.991 4.452 . 0 0 "[ . 1 . 2]" 1
120 1 21 GLU HA 1 22 ARG H 0.000 . 3.700 3.597 3.553 3.641 . 0 0 "[ . 1 . 2]" 1
121 1 21 GLU HA 1 24 ASP H 0.000 . 4.500 3.687 3.253 4.016 . 0 0 "[ . 1 . 2]" 1
122 1 22 ARG HA 1 23 LEU H 0.000 . 3.960 3.590 3.541 3.626 . 0 0 "[ . 1 . 2]" 1
123 1 22 ARG HA 1 107 PHE HB3 0.000 . 7.500 7.598 7.512 7.684 0.184 6 0 "[ . 1 . 2]" 1
124 1 22 ARG HB3 1 107 PHE HA 0.000 . 7.500 4.872 2.506 7.348 . 0 0 "[ . 1 . 2]" 1
125 1 22 ARG HB3 1 107 PHE QD 0.000 . 7.620 3.960 2.522 5.629 . 0 0 "[ . 1 . 2]" 1
126 1 22 ARG HB2 1 107 PHE QE 0.000 . 7.620 4.726 3.025 7.923 0.303 11 0 "[ . 1 . 2]" 1
127 1 22 ARG HG2 1 107 PHE QD 0.000 . 7.620 3.137 2.126 5.124 . 0 0 "[ . 1 . 2]" 1
128 1 22 ARG H 1 22 ARG HB3 0.000 . 2.950 2.621 2.334 2.983 0.033 2 0 "[ . 1 . 2]" 1
129 1 22 ARG H 1 22 ARG HB2 0.000 . 2.950 2.397 2.101 2.633 . 0 0 "[ . 1 . 2]" 1
130 1 23 LEU H 1 107 PHE QD 0.000 . 7.120 6.109 5.082 7.288 0.168 2 0 "[ . 1 . 2]" 1
131 1 24 ASP HA 1 25 ASP H 0.000 . 3.600 3.575 3.520 3.642 0.042 12 0 "[ . 1 . 2]" 1
132 1 24 ASP HA 1 34 CYS H 0.000 . 5.000 4.949 4.418 5.140 0.140 14 0 "[ . 1 . 2]" 1
133 1 24 ASP H 1 24 ASP HB3 0.000 . 3.280 2.551 2.344 2.680 . 0 0 "[ . 1 . 2]" 1
134 1 24 ASP H 1 24 ASP HB2 0.000 . 2.950 2.258 2.079 2.356 . 0 0 "[ . 1 . 2]" 1
135 1 24 ASP H 1 25 ASP H 0.000 . 3.600 2.862 2.699 3.114 . 0 0 "[ . 1 . 2]" 1
136 1 24 ASP H 1 34 CYS HB2 0.000 . 5.000 5.070 4.810 5.190 0.190 1 0 "[ . 1 . 2]" 1
137 1 25 ASP HA 1 26 TRP H 0.000 . 3.600 3.269 2.022 3.608 0.008 14 0 "[ . 1 . 2]" 1
138 1 25 ASP HB3 1 26 TRP H 0.000 . 3.960 3.334 2.407 4.244 0.284 3 0 "[ . 1 . 2]" 1
139 1 25 ASP H 1 25 ASP HA 0.000 . 3.130 2.826 2.663 2.932 . 0 0 "[ . 1 . 2]" 1
140 1 25 ASP H 1 25 ASP HB3 0.000 . 3.150 2.514 2.254 2.789 . 0 0 "[ . 1 . 2]" 1
141 1 25 ASP H 1 25 ASP HB2 0.000 . 3.430 2.393 2.163 2.795 . 0 0 "[ . 1 . 2]" 1
142 1 26 TRP HB3 1 27 ASP H 0.000 . 4.080 3.362 2.154 4.218 0.138 14 0 "[ . 1 . 2]" 1
143 1 26 TRP HB2 1 107 PHE HA 0.000 . 7.500 7.003 5.524 7.635 0.135 14 0 "[ . 1 . 2]" 1
144 1 26 TRP H 1 26 TRP HB3 0.000 . 2.950 2.554 2.383 2.832 . 0 0 "[ . 1 . 2]" 1
145 1 26 TRP H 1 26 TRP HB2 0.000 . 3.000 2.507 2.204 3.168 0.168 3 0 "[ . 1 . 2]" 1
146 1 27 ASP H 1 27 ASP HA 0.000 . 2.950 2.663 2.078 2.942 . 0 0 "[ . 1 . 2]" 1
147 1 27 ASP H 1 27 ASP HB3 0.000 . 3.770 3.361 2.537 3.836 0.066 6 0 "[ . 1 . 2]" 1
148 1 27 ASP H 1 27 ASP HB2 0.000 . 3.490 2.791 2.102 3.235 . 0 0 "[ . 1 . 2]" 1
149 1 28 GLY HA3 1 29 ASP H 0.000 . 3.600 2.358 2.104 3.140 . 0 0 "[ . 1 . 2]" 1
150 1 28 GLY HA3 1 30 SER H 0.000 . 4.500 3.429 3.058 4.527 0.027 15 0 "[ . 1 . 2]" 1
151 1 28 GLY HA2 1 29 ASP H 0.000 . 3.600 2.944 2.243 3.570 . 0 0 "[ . 1 . 2]" 1
152 1 28 GLY HA2 1 30 SER H 0.000 . 4.500 4.502 3.964 4.673 0.173 9 0 "[ . 1 . 2]" 1
153 1 29 ASP HA 1 30 SER H 0.000 . 3.620 3.489 3.388 3.545 . 0 0 "[ . 1 . 2]" 1
154 1 29 ASP HB3 1 30 SER H 0.000 . 3.600 2.982 2.282 3.671 0.071 2 0 "[ . 1 . 2]" 1
155 1 29 ASP HB2 1 30 SER H 0.000 . 3.600 3.414 2.710 3.717 0.117 12 0 "[ . 1 . 2]" 1
156 1 29 ASP H 1 29 ASP HB3 0.000 . 3.150 2.906 2.396 3.382 0.232 18 0 "[ . 1 . 2]" 1
157 1 29 ASP H 1 29 ASP HB2 0.000 . 3.050 2.287 1.958 2.725 . 0 0 "[ . 1 . 2]" 1
158 1 29 ASP H 1 30 SER H 0.000 . 3.600 2.181 1.953 2.467 . 0 0 "[ . 1 . 2]" 1
159 1 29 ASP H 1 103 GLU QB 0.000 . 7.880 5.815 2.714 7.882 0.002 19 0 "[ . 1 . 2]" 1
160 1 29 ASP H 1 103 GLU QG 0.000 . 7.880 5.582 3.750 7.503 . 0 0 "[ . 1 . 2]" 1
161 1 30 SER HA 1 46 GLU H 0.000 . 5.000 4.823 4.029 5.295 0.295 19 0 "[ . 1 . 2]" 1
162 1 30 SER H 1 30 SER HA 0.000 . 3.050 2.876 2.784 2.949 . 0 0 "[ . 1 . 2]" 1
163 1 30 SER H 1 103 GLU QB 0.000 . 7.880 6.119 3.869 7.985 0.105 19 0 "[ . 1 . 2]" 1
164 1 30 SER QB 1 31 ASP HB3 0.000 . 5.390 4.852 3.616 5.442 0.052 5 0 "[ . 1 . 2]" 1
165 1 30 SER QB 1 31 ASP H 0.000 . 4.480 2.559 1.902 3.454 . 0 0 "[ . 1 . 2]" 1
166 1 30 SER QB 1 46 GLU HB3 0.000 . 6.380 4.101 3.018 5.521 . 0 0 "[ . 1 . 2]" 1
167 1 30 SER QB 1 46 GLU H 0.000 . 5.880 3.542 2.478 4.923 . 0 0 "[ . 1 . 2]" 1
168 1 31 ASP HA 1 32 ILE H 0.000 . 3.600 2.587 2.280 3.022 . 0 0 "[ . 1 . 2]" 1
169 1 31 ASP H 1 31 ASP HA 0.000 . 3.000 2.856 2.104 2.944 . 0 0 "[ . 1 . 2]" 1
170 1 31 ASP H 1 31 ASP HB3 0.000 . 2.950 2.760 2.561 3.348 0.398 19 0 "[ . 1 . 2]" 1
171 1 31 ASP H 1 31 ASP HB2 0.000 . 2.950 2.657 2.130 3.003 0.053 20 0 "[ . 1 . 2]" 1
172 1 31 ASP H 1 32 ILE H 0.000 . 4.400 4.349 3.057 4.503 0.103 14 0 "[ . 1 . 2]" 1
173 1 31 ASP H 1 45 PHE HA 0.000 . 5.000 4.786 4.362 5.109 0.109 9 0 "[ . 1 . 2]" 1
174 1 31 ASP H 1 46 GLU HA 0.000 . 5.000 4.801 4.255 5.109 0.109 14 0 "[ . 1 . 2]" 1
175 1 31 ASP H 1 46 GLU HB3 0.000 . 5.000 3.130 1.905 4.849 . 0 0 "[ . 1 . 2]" 1
176 1 31 ASP H 1 46 GLU HB2 0.000 . 5.000 3.364 2.213 4.128 . 0 0 "[ . 1 . 2]" 1
177 1 31 ASP H 1 46 GLU HG2 0.000 . 5.000 2.612 1.725 4.098 . 0 0 "[ . 1 . 2]" 1
178 1 31 ASP H 1 46 GLU H 0.000 . 5.000 3.168 2.590 3.616 . 0 0 "[ . 1 . 2]" 1
179 1 32 ILE HA 1 33 ASP H 0.000 . 3.600 2.062 1.985 2.130 . 0 0 "[ . 1 . 2]" 1
180 1 32 ILE HA 1 46 GLU H 0.000 . 5.000 4.320 3.773 4.823 . 0 0 "[ . 1 . 2]" 1
181 1 32 ILE H 1 33 ASP H 0.000 . 3.600 3.840 3.729 3.967 0.367 16 0 "[ . 1 . 2]" 1
182 1 32 ILE H 1 45 PHE HA 0.000 . 5.000 4.724 4.188 5.019 0.019 17 0 "[ . 1 . 2]" 1
183 1 32 ILE MD 1 33 ASP H 0.000 . 4.630 3.118 2.434 4.590 . 0 0 "[ . 1 . 2]" 1
184 1 32 ILE MD 1 34 CYS H 0.000 . 5.530 4.312 2.472 5.696 0.166 12 0 "[ . 1 . 2]" 1
185 1 33 ASP HA 1 34 CYS H 0.000 . 3.600 2.250 2.172 2.394 . 0 0 "[ . 1 . 2]" 1
186 1 33 ASP H 1 43 ILE MG 0.000 . 6.030 4.477 3.528 4.936 . 0 0 "[ . 1 . 2]" 1
187 1 33 ASP H 1 44 THR HB 0.000 . 5.000 4.246 3.006 5.027 0.027 6 0 "[ . 1 . 2]" 1
188 1 33 ASP H 1 44 THR MG 0.000 . 6.030 4.808 4.240 5.327 . 0 0 "[ . 1 . 2]" 1
189 1 33 ASP H 1 45 PHE HA 0.000 . 5.000 3.384 3.038 3.572 . 0 0 "[ . 1 . 2]" 1
190 1 33 ASP QB 1 34 CYS H 0.000 . 4.480 3.830 3.087 4.122 . 0 0 "[ . 1 . 2]" 1
191 1 33 ASP QB 1 44 THR HB 0.000 . 6.380 3.797 2.380 5.364 . 0 0 "[ . 1 . 2]" 1
192 1 33 ASP QB 1 44 THR H 0.000 . 5.880 4.201 3.677 4.803 . 0 0 "[ . 1 . 2]" 1
193 1 33 ASP QB 1 44 THR MG 0.000 . 7.400 4.187 3.654 4.788 . 0 0 "[ . 1 . 2]" 1
194 1 34 CYS HA 1 35 GLU H 0.000 . 3.600 2.188 2.113 2.289 . 0 0 "[ . 1 . 2]" 1
195 1 34 CYS HA 1 42 THR H 0.000 . 5.000 4.606 4.396 5.007 0.007 2 0 "[ . 1 . 2]" 1
196 1 34 CYS HA 1 43 ILE H 0.000 . 5.000 4.909 4.704 5.163 0.163 3 0 "[ . 1 . 2]" 1
197 1 34 CYS HA 1 44 THR H 0.000 . 5.500 2.649 2.378 3.123 . 0 0 "[ . 1 . 2]" 1
198 1 34 CYS HB3 1 35 GLU H 0.000 . 4.210 3.777 2.803 4.338 0.128 3 0 "[ . 1 . 2]" 1
199 1 34 CYS HB3 1 44 THR H 0.000 . 5.000 4.981 4.340 5.398 0.398 7 0 "[ . 1 . 2]" 1
200 1 34 CYS HB2 1 35 GLU H 0.000 . 4.210 4.009 3.364 4.268 0.058 4 0 "[ . 1 . 2]" 1
201 1 34 CYS HB2 1 41 LEU HB3 0.000 . 5.500 5.385 4.972 5.576 0.076 5 0 "[ . 1 . 2]" 1
202 1 34 CYS HB2 1 44 THR H 0.000 . 5.000 4.861 4.274 5.348 0.348 9 0 "[ . 1 . 2]" 1
203 1 34 CYS H 1 34 CYS HB3 0.000 . 3.330 2.793 2.216 3.588 0.258 14 0 "[ . 1 . 2]" 1
204 1 34 CYS H 1 34 CYS HB2 0.000 . 3.180 2.763 2.221 3.480 0.300 2 0 "[ . 1 . 2]" 1
205 1 34 CYS H 1 43 ILE MG 0.000 . 6.030 4.668 3.703 5.540 . 0 0 "[ . 1 . 2]" 1
206 1 35 GLU HA 1 36 ILE H 0.000 . 3.600 2.272 2.142 2.356 . 0 0 "[ . 1 . 2]" 1
207 1 35 GLU H 1 41 LEU HA 0.000 . 5.000 4.487 4.274 4.718 . 0 0 "[ . 1 . 2]" 1
208 1 35 GLU H 1 41 LEU HB3 0.000 . 5.000 4.922 4.725 5.098 0.098 18 0 "[ . 1 . 2]" 1
209 1 35 GLU H 1 41 LEU MD1 0.000 . 6.030 6.056 5.825 6.198 0.168 20 0 "[ . 1 . 2]" 1
210 1 35 GLU H 1 42 THR HB 0.000 . 5.000 3.984 3.453 4.749 . 0 0 "[ . 1 . 2]" 1
211 1 35 GLU H 1 42 THR H 0.000 . 5.000 2.881 2.607 3.154 . 0 0 "[ . 1 . 2]" 1
212 1 35 GLU H 1 43 ILE HA 0.000 . 5.000 3.302 2.890 3.580 . 0 0 "[ . 1 . 2]" 1
213 1 35 GLU H 1 43 ILE HG13 0.000 . 5.000 4.854 3.157 5.061 0.061 15 0 "[ . 1 . 2]" 1
214 1 35 GLU H 1 43 ILE HG12 0.000 . 5.000 4.859 4.121 5.094 0.094 9 0 "[ . 1 . 2]" 1
215 1 35 GLU QB 1 41 LEU HG 0.000 . 6.380 6.468 6.150 6.564 0.184 12 0 "[ . 1 . 2]" 1
216 1 35 GLU QB 1 42 THR HB 0.000 . 6.380 2.970 2.092 4.275 . 0 0 "[ . 1 . 2]" 1
217 1 35 GLU QB 1 42 THR H 0.000 . 5.880 2.765 2.205 3.381 . 0 0 "[ . 1 . 2]" 1
218 1 35 GLU QB 1 42 THR MG 0.000 . 7.400 3.944 3.606 4.244 . 0 0 "[ . 1 . 2]" 1
219 1 36 ILE HA 1 37 ASN H 0.000 . 3.600 1.984 1.935 2.089 . 0 0 "[ . 1 . 2]" 1
220 1 36 ILE HB 1 37 ASN H 0.000 . 3.980 4.130 4.064 4.203 0.223 19 0 "[ . 1 . 2]" 1
221 1 36 ILE H 1 36 ILE HA 0.000 . 2.950 2.898 2.869 2.925 . 0 0 "[ . 1 . 2]" 1
222 1 36 ILE H 1 36 ILE HB 0.000 . 3.130 3.035 2.725 3.265 0.135 10 0 "[ . 1 . 2]" 1
223 1 36 ILE H 1 36 ILE HG13 0.000 . 3.920 3.960 3.560 4.144 0.224 13 0 "[ . 1 . 2]" 1
224 1 36 ILE H 1 36 ILE MD 0.000 . 5.100 3.718 2.321 4.385 . 0 0 "[ . 1 . 2]" 1
225 1 36 ILE H 1 37 ASN H 0.000 . 3.710 3.910 3.806 3.998 0.288 11 0 "[ . 1 . 2]" 1
226 1 36 ILE MD 1 37 ASN H 0.000 . 4.740 3.389 2.388 4.959 0.219 12 0 "[ . 1 . 2]" 1
227 1 37 ASN HA 1 37 ASN HB3 0.000 . 3.080 2.790 2.372 3.077 . 0 0 "[ . 1 . 2]" 1
228 1 37 ASN H 1 37 ASN HA 0.000 . 2.950 2.955 2.910 2.969 0.019 6 0 "[ . 1 . 2]" 1
229 1 37 ASN H 1 37 ASN HB3 0.000 . 4.020 3.353 2.506 3.951 . 0 0 "[ . 1 . 2]" 1
230 1 37 ASN H 1 40 VAL HB 0.000 . 4.500 3.453 3.051 4.000 . 0 0 "[ . 1 . 2]" 1
231 1 37 ASN H 1 40 VAL H 0.000 . 4.500 3.394 3.114 3.774 . 0 0 "[ . 1 . 2]" 1
232 1 37 ASN H 1 40 VAL MG1 0.000 . 5.530 4.103 3.274 4.857 . 0 0 "[ . 1 . 2]" 1
233 1 37 ASN H 1 42 THR H 0.000 . 5.000 4.612 4.285 5.029 0.029 10 0 "[ . 1 . 2]" 1
234 1 38 GLY HA3 1 39 GLY H 0.000 . 3.980 2.988 2.129 3.585 . 0 0 "[ . 1 . 2]" 1
235 1 39 GLY HA3 1 40 VAL H 0.000 . 3.600 3.369 2.921 3.522 . 0 0 "[ . 1 . 2]" 1
236 1 39 GLY HA2 1 40 VAL H 0.000 . 3.920 3.160 2.875 3.555 . 0 0 "[ . 1 . 2]" 1
237 1 40 VAL HA 1 41 LEU H 0.000 . 3.600 2.259 2.227 2.293 . 0 0 "[ . 1 . 2]" 1
238 1 40 VAL HA 1 53 ILE H 0.000 . 5.000 4.821 4.518 5.009 0.009 12 0 "[ . 1 . 2]" 1
239 1 40 VAL HA 1 54 ASN H 0.000 . 5.000 5.043 4.836 5.241 0.241 5 0 "[ . 1 . 2]" 1
240 1 40 VAL H 1 40 VAL HA 0.000 . 3.050 2.935 2.870 2.958 . 0 0 "[ . 1 . 2]" 1
241 1 40 VAL H 1 40 VAL HB 0.000 . 2.950 2.558 2.389 2.673 . 0 0 "[ . 1 . 2]" 1
242 1 40 VAL H 1 40 VAL MG1 0.000 . 4.590 3.829 3.746 3.908 . 0 0 "[ . 1 . 2]" 1
243 1 40 VAL H 1 40 VAL MG2 0.000 . 4.130 2.701 2.210 3.014 . 0 0 "[ . 1 . 2]" 1
244 1 40 VAL MG1 1 52 ILE HA 0.000 . 6.530 4.086 3.068 4.398 . 0 0 "[ . 1 . 2]" 1
245 1 40 VAL MG2 1 54 ASN HA 0.000 . 6.530 3.378 2.233 4.234 . 0 0 "[ . 1 . 2]" 1
246 1 40 VAL MG2 1 55 ARG H 0.000 . 6.030 4.132 3.030 5.063 . 0 0 "[ . 1 . 2]" 1
247 1 41 LEU HA 1 42 THR H 0.000 . 3.600 2.110 1.988 2.226 . 0 0 "[ . 1 . 2]" 1
248 1 41 LEU HA 1 53 ILE H 0.000 . 5.000 5.046 5.003 5.132 0.132 17 0 "[ . 1 . 2]" 1
249 1 41 LEU HB3 1 42 THR H 0.000 . 3.600 3.234 2.995 3.560 . 0 0 "[ . 1 . 2]" 1
250 1 41 LEU HB3 1 53 ILE HB 0.000 . 5.500 3.770 3.353 4.247 . 0 0 "[ . 1 . 2]" 1
251 1 41 LEU HB3 1 53 ILE H 0.000 . 5.000 4.866 4.590 5.090 0.090 17 0 "[ . 1 . 2]" 1
252 1 41 LEU HB2 1 42 THR H 0.000 . 4.060 4.227 4.073 4.355 0.295 15 0 "[ . 1 . 2]" 1
253 1 41 LEU HB2 1 53 ILE HB 0.000 . 5.500 2.501 2.151 3.132 . 0 0 "[ . 1 . 2]" 1
254 1 41 LEU H 1 41 LEU HA 0.000 . 2.950 2.918 2.909 2.930 . 0 0 "[ . 1 . 2]" 1
255 1 41 LEU H 1 41 LEU HB3 0.000 . 3.410 3.631 3.562 3.686 0.276 14 0 "[ . 1 . 2]" 1
256 1 41 LEU H 1 41 LEU HB2 0.000 . 3.260 2.421 2.237 2.542 . 0 0 "[ . 1 . 2]" 1
257 1 41 LEU H 1 41 LEU HG 0.000 . 3.430 3.250 2.908 3.528 0.098 16 0 "[ . 1 . 2]" 1
258 1 41 LEU H 1 53 ILE HG13 0.000 . 5.000 4.882 4.572 5.089 0.089 6 0 "[ . 1 . 2]" 1
259 1 41 LEU H 1 53 ILE H 0.000 . 5.000 3.496 3.309 3.967 . 0 0 "[ . 1 . 2]" 1
260 1 41 LEU H 1 54 ASN HA 0.000 . 5.500 3.993 3.745 4.350 . 0 0 "[ . 1 . 2]" 1
261 1 42 THR HA 1 43 ILE H 0.000 . 3.600 2.104 2.025 2.187 . 0 0 "[ . 1 . 2]" 1
262 1 42 THR HA 1 51 ILE HG12 0.000 . 5.500 5.610 4.195 5.822 0.322 16 0 "[ . 1 . 2]" 1
263 1 42 THR HA 1 53 ILE HG12 0.000 . 5.500 5.568 5.485 5.650 0.150 19 0 "[ . 1 . 2]" 1
264 1 42 THR HA 1 53 ILE H 0.000 . 5.000 3.224 3.057 3.475 . 0 0 "[ . 1 . 2]" 1
265 1 42 THR H 1 42 THR HB 0.000 . 3.360 3.392 3.015 3.692 0.332 20 0 "[ . 1 . 2]" 1
266 1 42 THR H 1 53 ILE H 0.000 . 5.000 4.943 4.828 5.009 0.009 1 0 "[ . 1 . 2]" 1
267 1 42 THR MG 1 53 ILE H 0.000 . 6.530 3.331 2.823 3.809 . 0 0 "[ . 1 . 2]" 1
268 1 42 THR MG 1 54 ASN HB3 0.000 . 6.530 6.504 4.971 6.754 0.224 12 0 "[ . 1 . 2]" 1
269 1 42 THR MG 1 54 ASN HB2 0.000 . 6.530 6.014 4.740 6.657 0.127 2 0 "[ . 1 . 2]" 1
270 1 43 ILE HA 1 44 THR H 0.000 . 3.600 2.178 2.105 2.263 . 0 0 "[ . 1 . 2]" 1
271 1 43 ILE HA 1 51 ILE MD 0.000 . 6.530 6.157 5.597 6.381 . 0 0 "[ . 1 . 2]" 1
272 1 43 ILE HA 1 52 ILE MD 0.000 . 6.530 6.620 6.261 6.914 0.384 2 0 "[ . 1 . 2]" 1
273 1 43 ILE HB 1 50 LYS HA 0.000 . 5.500 4.575 3.967 5.014 . 0 0 "[ . 1 . 2]" 1
274 1 43 ILE H 1 43 ILE HG13 0.000 . 4.200 2.506 2.168 3.569 . 0 0 "[ . 1 . 2]" 1
275 1 43 ILE H 1 43 ILE MD 0.000 . 5.410 3.519 2.383 3.979 . 0 0 "[ . 1 . 2]" 1
276 1 43 ILE H 1 51 ILE HG12 0.000 . 5.000 3.721 2.926 3.939 . 0 0 "[ . 1 . 2]" 1
277 1 43 ILE H 1 51 ILE H 0.000 . 5.000 2.839 2.545 3.051 . 0 0 "[ . 1 . 2]" 1
278 1 43 ILE H 1 51 ILE MG 0.000 . 6.030 4.164 3.276 4.871 . 0 0 "[ . 1 . 2]" 1
279 1 43 ILE H 1 52 ILE H 0.000 . 5.000 5.001 4.890 5.083 0.083 1 0 "[ . 1 . 2]" 1
280 1 43 ILE MD 1 44 THR H 0.000 . 6.530 5.352 5.088 5.589 . 0 0 "[ . 1 . 2]" 1
281 1 44 THR HA 1 45 PHE H 0.000 . 4.090 2.137 1.976 2.237 . 0 0 "[ . 1 . 2]" 1
282 1 44 THR HB 1 45 PHE H 0.000 . 3.980 3.577 2.915 4.236 0.256 9 0 "[ . 1 . 2]" 1
283 1 44 THR MG 1 45 PHE H 0.000 . 4.630 3.372 2.278 4.151 . 0 0 "[ . 1 . 2]" 1
284 1 45 PHE HA 1 46 GLU H 0.000 . 3.600 2.467 2.288 2.623 . 0 0 "[ . 1 . 2]" 1
285 1 45 PHE H 1 45 PHE HB3 0.000 . 3.590 3.497 3.266 3.700 0.110 4 0 "[ . 1 . 2]" 1
286 1 45 PHE H 1 50 LYS HA 0.000 . 5.000 3.976 3.353 4.884 . 0 0 "[ . 1 . 2]" 1
287 1 45 PHE HZ 1 50 LYS H 0.000 . 5.000 4.822 3.396 5.150 0.150 4 0 "[ . 1 . 2]" 1
288 1 45 PHE HZ 1 100 GLN H 0.000 . 5.000 4.875 4.220 5.113 0.113 20 0 "[ . 1 . 2]" 1
289 1 45 PHE QD 1 46 GLU H 0.000 . 7.050 3.989 3.495 4.569 . 0 0 "[ . 1 . 2]" 1
290 1 45 PHE QD 1 51 ILE H 0.000 . 7.120 5.236 4.086 6.233 . 0 0 "[ . 1 . 2]" 1
291 1 45 PHE QD 1 102 GLY H 0.000 . 7.120 6.555 5.940 7.196 0.076 14 0 "[ . 1 . 2]" 1
292 1 45 PHE QE 1 102 GLY H 0.000 . 7.120 5.678 5.082 7.054 . 0 0 "[ . 1 . 2]" 1
293 1 46 GLU HB3 1 47 ASN H 0.000 . 3.600 3.710 3.517 3.844 0.244 7 0 "[ . 1 . 2]" 1
294 1 46 GLU H 1 46 GLU HB3 0.000 . 3.330 2.543 1.773 3.457 0.127 16 0 "[ . 1 . 2]" 1
295 1 46 GLU H 1 46 GLU HB2 0.000 . 3.050 2.787 2.091 3.263 0.213 15 0 "[ . 1 . 2]" 1
296 1 46 GLU H 1 46 GLU HG3 0.000 . 3.080 2.806 2.096 3.263 0.183 19 0 "[ . 1 . 2]" 1
297 1 46 GLU H 1 46 GLU HG2 0.000 . 3.080 2.950 2.163 3.285 0.205 1 0 "[ . 1 . 2]" 1
298 1 46 GLU H 1 47 ASN H 0.000 . 3.600 2.902 2.507 3.193 . 0 0 "[ . 1 . 2]" 1
299 1 46 GLU H 1 48 GLY H 0.000 . 4.500 4.362 4.046 4.552 0.052 20 0 "[ . 1 . 2]" 1
300 1 47 ASN HA 1 47 ASN HB3 0.000 . 3.130 2.831 2.513 3.083 . 0 0 "[ . 1 . 2]" 1
301 1 47 ASN HB3 1 48 GLY H 0.000 . 4.280 3.742 3.166 4.288 0.008 17 0 "[ . 1 . 2]" 1
302 1 47 ASN HB2 1 49 SER H 0.000 . 4.500 3.975 2.479 4.595 0.095 13 0 "[ . 1 . 2]" 1
303 1 47 ASN H 1 47 ASN HB2 0.000 . 3.410 2.321 2.126 2.592 . 0 0 "[ . 1 . 2]" 1
304 1 47 ASN H 1 101 ALA HA 0.000 . 5.000 4.934 4.227 5.119 0.119 14 0 "[ . 1 . 2]" 1
305 1 48 GLY HA2 1 49 SER H 0.000 . 3.680 3.117 2.677 3.408 . 0 0 "[ . 1 . 2]" 1
306 1 48 GLY H 1 48 GLY HA3 0.000 . 3.130 2.889 2.764 2.931 . 0 0 "[ . 1 . 2]" 1
307 1 48 GLY H 1 48 GLY HA2 0.000 . 3.080 2.237 2.182 2.279 . 0 0 "[ . 1 . 2]" 1
308 1 48 GLY H 1 49 SER H 0.000 . 3.600 2.483 2.103 2.765 . 0 0 "[ . 1 . 2]" 1
309 1 49 SER HA 1 50 LYS H 0.000 . 3.600 2.577 2.353 3.532 . 0 0 "[ . 1 . 2]" 1
310 1 49 SER QB 1 50 LYS H 0.000 . 4.480 2.474 2.168 2.870 . 0 0 "[ . 1 . 2]" 1
311 1 50 LYS HA 1 51 ILE H 0.000 . 3.600 2.210 2.097 2.305 . 0 0 "[ . 1 . 2]" 1
312 1 50 LYS H 1 50 LYS QD 0.000 . 4.870 4.226 2.451 4.980 0.110 4 0 "[ . 1 . 2]" 1
313 1 50 LYS H 1 67 LYS QG 0.000 . 5.880 5.832 5.084 6.110 0.230 5 0 "[ . 1 . 2]" 1
314 1 50 LYS QB 1 51 ILE H 0.000 . 4.910 2.982 2.302 4.077 . 0 0 "[ . 1 . 2]" 1
315 1 51 ILE HA 1 52 ILE H 0.000 . 3.600 2.304 2.209 2.428 . 0 0 "[ . 1 . 2]" 1
316 1 51 ILE HA 1 66 THR H 0.000 . 5.000 5.095 4.912 5.214 0.214 9 0 "[ . 1 . 2]" 1
317 1 51 ILE H 1 51 ILE HB 0.000 . 2.950 2.799 2.596 3.295 0.345 7 0 "[ . 1 . 2]" 1
318 1 51 ILE H 1 51 ILE HG12 0.000 . 2.950 2.272 1.847 3.202 0.252 7 0 "[ . 1 . 2]" 1
319 1 52 ILE HA 1 52 ILE HG13 0.000 . 3.870 3.626 3.121 3.975 0.105 17 0 "[ . 1 . 2]" 1
320 1 52 ILE HA 1 53 ILE H 0.000 . 3.600 2.125 1.991 2.246 . 0 0 "[ . 1 . 2]" 1
321 1 52 ILE HB 1 53 ILE H 0.000 . 3.900 4.105 3.977 4.250 0.350 14 0 "[ . 1 . 2]" 1
322 1 52 ILE HG13 1 65 ALA H 0.000 . 5.000 4.866 4.280 5.142 0.142 4 0 "[ . 1 . 2]" 1
323 1 52 ILE H 1 52 ILE HB 0.000 . 3.210 2.890 2.554 3.276 0.066 2 0 "[ . 1 . 2]" 1
324 1 52 ILE H 1 52 ILE HG13 0.000 . 3.840 3.938 3.739 4.144 0.304 16 0 "[ . 1 . 2]" 1
325 1 52 ILE H 1 52 ILE MD 0.000 . 5.000 3.810 3.268 4.434 . 0 0 "[ . 1 . 2]" 1
326 1 52 ILE H 1 52 ILE MG 0.000 . 4.030 3.123 1.806 3.906 . 0 0 "[ . 1 . 2]" 1
327 1 52 ILE H 1 65 ALA H 0.000 . 5.000 3.431 3.076 3.837 . 0 0 "[ . 1 . 2]" 1
328 1 52 ILE H 1 66 THR H 0.000 . 5.000 4.800 4.571 5.089 0.089 16 0 "[ . 1 . 2]" 1
329 1 52 ILE MG 1 64 LEU HA 0.000 . 6.530 5.282 4.218 6.046 . 0 0 "[ . 1 . 2]" 1
330 1 52 ILE MG 1 66 THR H 0.000 . 6.030 5.559 4.128 6.272 0.242 1 0 "[ . 1 . 2]" 1
331 1 53 ILE HA 1 54 ASN H 0.000 . 3.600 2.060 1.961 2.129 . 0 0 "[ . 1 . 2]" 1
332 1 53 ILE HA 1 62 VAL MG2 0.000 . 6.530 6.566 6.028 6.671 0.141 1 0 "[ . 1 . 2]" 1
333 1 53 ILE HG13 1 63 TRP HE1 0.000 . 5.000 5.153 5.093 5.241 0.241 19 0 "[ . 1 . 2]" 1
334 1 53 ILE HG13 1 65 ALA H 0.000 . 5.000 4.969 4.527 5.116 0.116 10 0 "[ . 1 . 2]" 1
335 1 53 ILE HG12 1 63 TRP HE1 0.000 . 5.000 4.304 3.922 4.554 . 0 0 "[ . 1 . 2]" 1
336 1 53 ILE H 1 53 ILE HB 0.000 . 3.180 2.701 2.351 2.864 . 0 0 "[ . 1 . 2]" 1
337 1 53 ILE H 1 53 ILE HG13 0.000 . 3.280 2.627 2.422 3.115 . 0 0 "[ . 1 . 2]" 1
338 1 53 ILE H 1 53 ILE HG12 0.000 . 3.210 3.336 3.271 3.376 0.166 10 0 "[ . 1 . 2]" 1
339 1 53 ILE H 1 53 ILE MG 0.000 . 4.230 3.883 3.723 3.939 . 0 0 "[ . 1 . 2]" 1
340 1 53 ILE MD 1 54 ASN H 0.000 . 4.740 4.917 4.812 5.183 0.443 2 0 "[ . 1 . 2]" 1
341 1 53 ILE MD 1 63 TRP H 0.000 . 6.030 6.038 5.693 6.155 0.125 11 0 "[ . 1 . 2]" 1
342 1 53 ILE MD 1 65 ALA H 0.000 . 6.030 4.883 4.429 5.167 . 0 0 "[ . 1 . 2]" 1
343 1 54 ASN HA 1 55 ARG H 0.000 . 3.600 2.465 2.188 2.638 . 0 0 "[ . 1 . 2]" 1
344 1 54 ASN HB3 1 55 ARG H 0.000 . 3.600 3.405 2.510 3.821 0.221 9 0 "[ . 1 . 2]" 1
345 1 54 ASN HB2 1 55 ARG H 0.000 . 3.600 3.661 2.353 3.826 0.226 4 0 "[ . 1 . 2]" 1
346 1 54 ASN H 1 54 ASN HB3 0.000 . 4.000 3.142 2.836 3.813 . 0 0 "[ . 1 . 2]" 1
347 1 54 ASN H 1 54 ASN HB2 0.000 . 3.920 3.342 2.556 3.995 0.075 13 0 "[ . 1 . 2]" 1
348 1 54 ASN H 1 63 TRP HB2 0.000 . 5.000 5.191 5.069 5.291 0.291 19 0 "[ . 1 . 2]" 1
349 1 54 ASN H 1 63 TRP H 0.000 . 5.000 3.458 2.967 4.334 . 0 0 "[ . 1 . 2]" 1
350 1 54 ASN H 1 64 LEU MD2 0.000 . 6.030 5.428 4.906 6.121 0.091 11 0 "[ . 1 . 2]" 1
351 1 55 ARG HA 1 56 GLN H 0.000 . 3.600 2.179 2.001 2.335 . 0 0 "[ . 1 . 2]" 1
352 1 55 ARG HA 1 57 GLU H 0.000 . 5.500 5.382 3.930 5.906 0.406 6 0 "[ . 1 . 2]" 1
353 1 55 ARG HB3 1 56 GLN H 0.000 . 4.170 4.167 3.689 4.450 0.280 3 0 "[ . 1 . 2]" 1
354 1 55 ARG HB3 1 63 TRP HD1 0.000 . 5.500 5.729 5.581 5.876 0.376 19 0 "[ . 1 . 2]" 1
355 1 55 ARG H 1 55 ARG HB3 0.000 . 3.330 2.822 2.153 3.320 . 0 0 "[ . 1 . 2]" 1
356 1 55 ARG H 1 55 ARG HB2 0.000 . 3.280 3.510 3.293 3.695 0.415 7 0 "[ . 1 . 2]" 1
357 1 55 ARG QG 1 63 TRP HD1 0.000 . 6.380 6.245 5.651 6.518 0.138 14 0 "[ . 1 . 2]" 1
358 1 56 GLN HA 1 57 GLU H 0.000 . 3.600 2.484 2.018 3.624 0.024 4 0 "[ . 1 . 2]" 1
359 1 56 GLN H 1 56 GLN HB3 0.000 . 3.260 3.321 2.529 3.554 0.294 4 0 "[ . 1 . 2]" 1
360 1 56 GLN H 1 56 GLN HB2 0.000 . 3.490 2.618 2.086 3.600 0.110 9 0 "[ . 1 . 2]" 1
361 1 56 GLN H 1 56 GLN HG3 0.000 . 4.910 3.939 2.706 4.542 . 0 0 "[ . 1 . 2]" 1
362 1 56 GLN H 1 56 GLN HG2 0.000 . 3.410 2.980 2.077 3.706 0.296 20 0 "[ . 1 . 2]" 1
363 1 56 GLN H 1 61 GLN H 0.000 . 5.000 4.751 3.434 5.163 0.163 6 0 "[ . 1 . 2]" 1
364 1 57 GLU HA 1 62 VAL MG2 0.000 . 6.530 6.214 5.167 6.739 0.209 1 0 "[ . 1 . 2]" 1
365 1 59 LEU HA 1 59 LEU HG 0.000 . 2.950 2.824 2.092 3.433 0.483 13 0 "[ . 1 . 2]" 1
366 1 59 LEU HA 1 59 LEU MD2 0.000 . 3.980 2.633 2.156 3.939 . 0 0 "[ . 1 . 2]" 1
367 1 59 LEU HA 1 60 HIS H 0.000 . 3.790 2.956 1.950 3.460 . 0 0 "[ . 1 . 2]" 1
368 1 59 LEU HG 1 60 HIS H 0.000 . 3.600 3.800 3.576 4.008 0.408 17 0 "[ . 1 . 2]" 1
369 1 59 LEU H 1 59 LEU HG 0.000 . 2.950 2.675 1.903 3.070 0.120 6 0 "[ . 1 . 2]" 1
370 1 59 LEU H 1 59 LEU MD1 0.000 . 5.130 3.601 2.680 4.543 . 0 0 "[ . 1 . 2]" 1
371 1 59 LEU H 1 59 LEU MD2 0.000 . 5.000 3.709 2.719 4.540 . 0 0 "[ . 1 . 2]" 1
372 1 59 LEU H 1 60 HIS H 0.000 . 3.600 3.141 2.005 3.895 0.295 15 0 "[ . 1 . 2]" 1
373 1 60 HIS HA 1 60 HIS HD2 0.000 . 3.150 2.776 2.464 3.580 0.430 12 0 "[ . 1 . 2]" 1
374 1 60 HIS HA 1 61 GLN H 0.000 . 3.600 2.789 2.492 3.638 0.038 12 0 "[ . 1 . 2]" 1
375 1 60 HIS H 1 60 HIS HA 0.000 . 2.950 2.657 2.214 2.969 0.019 12 0 "[ . 1 . 2]" 1
376 1 60 HIS H 1 60 HIS HD2 0.000 . 3.770 3.520 2.701 4.032 0.262 12 0 "[ . 1 . 2]" 1
377 1 60 HIS H 1 61 GLN H 0.000 . 3.600 3.140 1.923 3.657 0.057 5 0 "[ . 1 . 2]" 1
378 1 60 HIS QB 1 61 GLN H 0.000 . 5.220 3.927 3.185 4.067 . 0 0 "[ . 1 . 2]" 1
379 1 61 GLN HA 1 62 VAL H 0.000 . 3.600 2.224 2.022 2.425 . 0 0 "[ . 1 . 2]" 1
380 1 61 GLN HA 1 73 PHE H 0.000 . 5.000 4.489 3.709 5.020 0.020 1 0 "[ . 1 . 2]" 1
381 1 61 GLN HA 1 74 ASP HB3 0.000 . 5.500 5.509 5.127 5.634 0.134 5 0 "[ . 1 . 2]" 1
382 1 61 GLN HA 1 80 TRP HH2 0.000 . 5.500 4.661 3.501 5.539 0.039 14 0 "[ . 1 . 2]" 1
383 1 61 GLN HB3 1 62 VAL H 0.000 . 3.600 3.659 3.072 3.972 0.372 1 0 "[ . 1 . 2]" 1
384 1 61 GLN H 1 61 GLN HB3 0.000 . 3.540 3.330 2.574 3.645 0.105 14 0 "[ . 1 . 2]" 1
385 1 61 GLN H 1 62 VAL H 0.000 . 4.200 4.248 4.005 4.417 0.217 12 0 "[ . 1 . 2]" 1
386 1 61 GLN QG 1 72 HIS HE1 0.000 . 6.380 5.323 3.846 6.426 0.046 10 0 "[ . 1 . 2]" 1
387 1 61 GLN QG 1 73 PHE QD 0.000 . 8.500 5.808 4.204 6.959 . 0 0 "[ . 1 . 2]" 1
388 1 62 VAL HA 1 63 TRP H 0.000 . 3.600 2.438 2.328 2.540 . 0 0 "[ . 1 . 2]" 1
389 1 62 VAL HB 1 72 HIS HB2 0.000 . 5.500 5.538 5.381 5.636 0.136 13 0 "[ . 1 . 2]" 1
390 1 62 VAL HB 1 80 TRP HH2 0.000 . 5.500 4.973 4.020 5.520 0.020 14 0 "[ . 1 . 2]" 1
391 1 62 VAL H 1 62 VAL HB 0.000 . 3.380 2.547 2.278 2.707 . 0 0 "[ . 1 . 2]" 1
392 1 62 VAL H 1 73 PHE HB3 0.000 . 5.000 4.235 2.747 5.214 0.214 16 0 "[ . 1 . 2]" 1
393 1 62 VAL H 1 73 PHE HB2 0.000 . 5.000 5.000 4.413 5.320 0.320 5 0 "[ . 1 . 2]" 1
394 1 62 VAL H 1 73 PHE H 0.000 . 5.000 2.944 2.607 3.479 . 0 0 "[ . 1 . 2]" 1
395 1 62 VAL H 1 80 TRP HH2 0.000 . 5.000 5.068 5.011 5.173 0.173 18 0 "[ . 1 . 2]" 1
396 1 62 VAL MG2 1 63 TRP H 0.000 . 4.860 3.904 3.255 4.182 . 0 0 "[ . 1 . 2]" 1
397 1 62 VAL MG2 1 73 PHE HZ 0.000 . 6.530 4.757 3.496 6.563 0.033 13 0 "[ . 1 . 2]" 1
398 1 63 TRP HA 1 64 LEU H 0.000 . 3.600 2.335 2.223 2.498 . 0 0 "[ . 1 . 2]" 1
399 1 63 TRP HA 1 72 HIS HA 0.000 . 5.500 2.107 1.887 2.400 . 0 0 "[ . 1 . 2]" 1
400 1 63 TRP HA 1 73 PHE HB3 0.000 . 5.500 4.626 3.924 5.343 . 0 0 "[ . 1 . 2]" 1
401 1 63 TRP HA 1 73 PHE H 0.000 . 5.500 3.412 3.018 3.696 . 0 0 "[ . 1 . 2]" 1
402 1 63 TRP HB2 1 64 LEU H 0.000 . 4.060 3.151 2.597 3.577 . 0 0 "[ . 1 . 2]" 1
403 1 63 TRP H 1 63 TRP HB3 0.000 . 3.790 2.519 2.156 2.898 . 0 0 "[ . 1 . 2]" 1
404 1 63 TRP H 1 63 TRP HB2 0.000 . 3.590 3.629 3.404 3.769 0.179 3 0 "[ . 1 . 2]" 1
405 1 63 TRP H 1 73 PHE H 0.000 . 5.000 4.921 4.595 5.065 0.065 17 0 "[ . 1 . 2]" 1
406 1 64 LEU HA 1 65 ALA H 0.000 . 3.600 2.234 1.994 2.432 . 0 0 "[ . 1 . 2]" 1
407 1 64 LEU HG 1 72 HIS HA 0.000 . 5.500 5.336 4.420 5.760 0.260 10 0 "[ . 1 . 2]" 1
408 1 64 LEU H 1 65 ALA H 0.000 . 3.750 3.866 3.765 3.994 0.244 1 0 "[ . 1 . 2]" 1
409 1 64 LEU H 1 70 GLY HA3 0.000 . 5.000 4.993 4.724 5.212 0.212 18 0 "[ . 1 . 2]" 1
410 1 64 LEU H 1 71 TYR H 0.000 . 5.000 3.268 2.917 3.572 . 0 0 "[ . 1 . 2]" 1
411 1 64 LEU H 1 73 PHE HB3 0.000 . 5.000 5.074 5.006 5.197 0.197 10 0 "[ . 1 . 2]" 1
412 1 64 LEU QB 1 72 HIS HB3 0.000 . 6.380 6.096 5.302 6.646 0.266 1 0 "[ . 1 . 2]" 1
413 1 64 LEU MD1 1 92 LEU H 0.000 . 6.030 5.463 4.581 6.046 0.016 12 0 "[ . 1 . 2]" 1
414 1 64 LEU MD1 1 93 LEU H 0.000 . 6.030 3.869 3.002 4.319 . 0 0 "[ . 1 . 2]" 1
415 1 64 LEU MD1 1 94 GLU H 0.000 . 6.030 5.785 5.062 6.209 0.179 14 0 "[ . 1 . 2]" 1
416 1 64 LEU MD1 1 96 ALA H 0.000 . 6.030 5.877 4.997 6.128 0.098 18 0 "[ . 1 . 2]" 1
417 1 64 LEU MD2 1 65 ALA H 0.000 . 4.630 4.125 2.828 4.830 0.200 11 0 "[ . 1 . 2]" 1
418 1 65 ALA HA 1 66 THR H 0.000 . 3.600 2.144 2.015 2.258 . 0 0 "[ . 1 . 2]" 1
419 1 65 ALA HA 1 70 GLY HA2 0.000 . 5.500 2.502 1.985 4.024 . 0 0 "[ . 1 . 2]" 1
420 1 65 ALA H 1 65 ALA HA 0.000 . 2.950 2.934 2.909 2.953 0.003 11 0 "[ . 1 . 2]" 1
421 1 65 ALA H 1 70 GLY HA3 0.000 . 5.000 4.968 4.621 5.245 0.245 18 0 "[ . 1 . 2]" 1
422 1 65 ALA MB 1 66 THR H 0.000 . 4.630 2.765 2.422 3.500 . 0 0 "[ . 1 . 2]" 1
423 1 66 THR HA 1 67 LYS H 0.000 . 3.600 3.149 2.546 3.585 . 0 0 "[ . 1 . 2]" 1
424 1 66 THR HA 1 100 GLN QB 0.000 . 6.380 6.011 5.120 6.507 0.127 16 0 "[ . 1 . 2]" 1
425 1 66 THR HB 1 96 ALA MB 0.000 . 6.530 2.841 1.929 3.868 . 0 0 "[ . 1 . 2]" 1
426 1 66 THR H 1 66 THR HA 0.000 . 2.950 2.874 2.803 2.928 . 0 0 "[ . 1 . 2]" 1
427 1 66 THR H 1 66 THR MG 0.000 . 4.560 3.007 2.337 4.059 . 0 0 "[ . 1 . 2]" 1
428 1 66 THR H 1 69 GLY H 0.000 . 4.500 3.568 2.889 4.537 0.037 18 0 "[ . 1 . 2]" 1
429 1 66 THR H 1 70 GLY HA2 0.000 . 4.500 3.627 2.830 4.505 0.005 4 0 "[ . 1 . 2]" 1
430 1 66 THR MG 1 68 GLN H 0.000 . 5.530 3.755 2.235 5.328 . 0 0 "[ . 1 . 2]" 1
431 1 66 THR MG 1 69 GLY H 0.000 . 5.530 4.298 2.407 5.575 0.045 6 0 "[ . 1 . 2]" 1
432 1 66 THR MG 1 96 ALA H 0.000 . 6.030 4.711 4.049 5.492 . 0 0 "[ . 1 . 2]" 1
433 1 66 THR MG 1 97 ALA H 0.000 . 6.030 4.748 3.288 6.138 0.108 3 0 "[ . 1 . 2]" 1
434 1 67 LYS HA 1 68 GLN H 0.000 . 3.600 3.545 2.635 3.642 0.042 6 0 "[ . 1 . 2]" 1
435 1 67 LYS HA 1 96 ALA MB 0.000 . 6.530 5.516 4.014 6.486 . 0 0 "[ . 1 . 2]" 1
436 1 67 LYS HA 1 99 GLN HG3 0.000 . 5.500 5.619 5.511 5.735 0.235 2 0 "[ . 1 . 2]" 1
437 1 67 LYS H 1 68 GLN H 0.000 . 4.080 2.642 1.993 3.506 . 0 0 "[ . 1 . 2]" 1
438 1 67 LYS H 1 96 ALA HA 0.000 . 5.000 4.492 3.908 5.011 0.011 12 0 "[ . 1 . 2]" 1
439 1 67 LYS QD 1 68 GLN H 0.000 . 4.590 4.040 3.007 4.844 0.254 3 0 "[ . 1 . 2]" 1
440 1 68 GLN HA 1 68 GLN HG2 0.000 . 4.400 3.126 2.430 3.902 . 0 0 "[ . 1 . 2]" 1
441 1 68 GLN HA 1 69 GLY H 0.000 . 3.600 3.468 3.222 3.573 . 0 0 "[ . 1 . 2]" 1
442 1 68 GLN HB3 1 69 GLY H 0.000 . 3.770 3.369 2.892 3.858 0.088 5 0 "[ . 1 . 2]" 1
443 1 68 GLN H 1 68 GLN HB3 0.000 . 3.380 2.858 2.313 3.502 0.122 6 0 "[ . 1 . 2]" 1
444 1 68 GLN H 1 68 GLN HB2 0.000 . 3.380 2.475 2.124 3.310 . 0 0 "[ . 1 . 2]" 1
445 1 68 GLN H 1 68 GLN HG3 0.000 . 4.840 3.959 2.239 4.748 . 0 0 "[ . 1 . 2]" 1
446 1 68 GLN H 1 69 GLY H 0.000 . 3.600 2.457 1.557 2.936 . 0 0 "[ . 1 . 2]" 1
447 1 68 GLN H 1 70 GLY H 0.000 . 4.500 4.586 4.339 4.714 0.214 18 0 "[ . 1 . 2]" 1
448 1 68 GLN H 1 96 ALA HA 0.000 . 5.000 5.098 4.940 5.233 0.233 10 0 "[ . 1 . 2]" 1
449 1 68 GLN H 1 96 ALA MB 0.000 . 6.030 4.315 3.157 4.942 . 0 0 "[ . 1 . 2]" 1
450 1 69 GLY HA3 1 70 GLY H 0.000 . 3.600 2.807 2.158 3.547 . 0 0 "[ . 1 . 2]" 1
451 1 69 GLY HA2 1 70 GLY H 0.000 . 3.600 3.342 2.180 3.581 . 0 0 "[ . 1 . 2]" 1
452 1 69 GLY H 1 96 ALA MB 0.000 . 6.030 5.525 4.199 6.125 0.095 6 0 "[ . 1 . 2]" 1
453 1 70 GLY HA3 1 71 TYR H 0.000 . 3.600 3.137 2.425 3.588 . 0 0 "[ . 1 . 2]" 1
454 1 70 GLY HA3 1 84 ARG QG 0.000 . 6.380 6.371 5.682 6.635 0.255 17 0 "[ . 1 . 2]" 1
455 1 70 GLY HA2 1 71 TYR H 0.000 . 3.600 2.290 2.066 2.758 . 0 0 "[ . 1 . 2]" 1
456 1 71 TYR HA 1 72 HIS H 0.000 . 3.600 2.413 2.194 2.592 . 0 0 "[ . 1 . 2]" 1
457 1 71 TYR HA 1 82 CYS HB3 0.000 . 5.500 5.376 4.637 5.723 0.223 16 0 "[ . 1 . 2]" 1
458 1 71 TYR HA 1 83 ASP HB3 0.000 . 5.500 5.308 2.825 5.744 0.244 11 0 "[ . 1 . 2]" 1
459 1 71 TYR HB3 1 72 HIS H 0.000 . 3.710 3.004 2.362 3.717 0.007 5 0 "[ . 1 . 2]" 1
460 1 71 TYR H 1 71 TYR HB3 0.000 . 3.610 3.650 3.458 3.771 0.161 15 0 "[ . 1 . 2]" 1
461 1 71 TYR H 1 71 TYR HB2 0.000 . 3.610 2.703 2.373 3.435 . 0 0 "[ . 1 . 2]" 1
462 1 71 TYR H 1 84 ARG QG 0.000 . 5.880 5.366 4.671 5.887 0.007 10 0 "[ . 1 . 2]" 1
463 1 72 HIS HA 1 73 PHE H 0.000 . 3.600 2.322 2.280 2.413 . 0 0 "[ . 1 . 2]" 1
464 1 72 HIS HA 1 83 ASP HB3 0.000 . 5.500 5.244 4.653 5.569 0.069 4 0 "[ . 1 . 2]" 1
465 1 72 HIS H 1 72 HIS HB3 0.000 . 3.490 3.043 2.601 3.510 0.020 13 0 "[ . 1 . 2]" 1
466 1 72 HIS H 1 72 HIS HB2 0.000 . 3.590 3.695 3.635 3.811 0.221 15 0 "[ . 1 . 2]" 1
467 1 73 PHE HA 1 74 ASP H 0.000 . 3.600 2.178 2.038 2.285 . 0 0 "[ . 1 . 2]" 1
468 1 73 PHE HA 1 82 CYS H 0.000 . 5.000 4.994 4.761 5.151 0.151 1 0 "[ . 1 . 2]" 1
469 1 73 PHE HA 1 83 ASP HB2 0.000 . 5.500 3.948 3.068 4.833 . 0 0 "[ . 1 . 2]" 1
470 1 73 PHE HA 1 83 ASP H 0.000 . 5.000 2.992 2.180 3.669 . 0 0 "[ . 1 . 2]" 1
471 1 73 PHE H 1 73 PHE HB3 0.000 . 3.510 2.634 2.073 3.137 . 0 0 "[ . 1 . 2]" 1
472 1 73 PHE H 1 73 PHE HB2 0.000 . 3.940 3.290 2.539 3.838 . 0 0 "[ . 1 . 2]" 1
473 1 73 PHE QD 1 74 ASP H 0.000 . 7.450 4.045 3.476 4.532 . 0 0 "[ . 1 . 2]" 1
474 1 73 PHE QD 1 80 TRP HE1 0.000 . 7.120 6.034 5.049 6.858 . 0 0 "[ . 1 . 2]" 1
475 1 73 PHE QD 1 81 ILE H 0.000 . 7.120 4.981 3.542 6.064 . 0 0 "[ . 1 . 2]" 1
476 1 73 PHE QD 1 82 CYS H 0.000 . 7.120 5.705 4.204 6.767 . 0 0 "[ . 1 . 2]" 1
477 1 74 ASP HA 1 75 LEU H 0.000 . 3.600 2.418 2.179 2.663 . 0 0 "[ . 1 . 2]" 1
478 1 74 ASP HA 1 80 TRP HH2 0.000 . 5.500 4.985 4.173 5.513 0.013 7 0 "[ . 1 . 2]" 1
479 1 74 ASP HB3 1 75 LEU H 0.000 . 3.600 2.553 2.098 3.629 0.029 20 0 "[ . 1 . 2]" 1
480 1 74 ASP HB2 1 75 LEU H 0.000 . 3.600 3.619 3.139 3.788 0.188 14 0 "[ . 1 . 2]" 1
481 1 74 ASP H 1 74 ASP HB2 0.000 . 3.050 2.692 2.435 3.114 0.064 19 0 "[ . 1 . 2]" 1
482 1 74 ASP H 1 81 ILE H 0.000 . 5.000 3.282 2.887 3.720 . 0 0 "[ . 1 . 2]" 1
483 1 75 LEU HA 1 75 LEU HB2 0.000 . 3.080 2.519 2.426 3.048 . 0 0 "[ . 1 . 2]" 1
484 1 75 LEU HA 1 76 LYS H 0.000 . 3.600 2.185 2.101 2.329 . 0 0 "[ . 1 . 2]" 1
485 1 75 LEU HA 1 79 GLU H 0.000 . 4.500 4.713 4.618 4.833 0.333 14 0 "[ . 1 . 2]" 1
486 1 75 LEU HA 1 80 TRP H 0.000 . 5.500 4.708 4.417 5.014 . 0 0 "[ . 1 . 2]" 1
487 1 75 LEU HA 1 81 ILE H 0.000 . 5.000 3.387 3.143 3.748 . 0 0 "[ . 1 . 2]" 1
488 1 75 LEU HB2 1 80 TRP HE3 0.000 . 5.500 3.810 3.219 5.141 . 0 0 "[ . 1 . 2]" 1
489 1 75 LEU H 1 75 LEU HB3 0.000 . 3.230 2.493 2.278 3.401 0.171 16 0 "[ . 1 . 2]" 1
490 1 75 LEU H 1 75 LEU HB2 0.000 . 3.000 2.668 2.081 2.909 . 0 0 "[ . 1 . 2]" 1
491 1 75 LEU H 1 75 LEU MD1 0.000 . 4.970 4.252 3.593 4.380 . 0 0 "[ . 1 . 2]" 1
492 1 75 LEU H 1 75 LEU MD2 0.000 . 4.390 4.266 4.077 4.392 0.002 19 0 "[ . 1 . 2]" 1
493 1 75 LEU MD1 1 80 TRP HE1 0.000 . 6.030 3.174 2.529 5.485 . 0 0 "[ . 1 . 2]" 1
494 1 75 LEU MD2 1 76 LYS H 0.000 . 5.430 4.253 2.543 5.215 . 0 0 "[ . 1 . 2]" 1
495 1 76 LYS HA 1 77 GLY H 0.000 . 3.600 3.378 2.276 3.613 0.013 14 0 "[ . 1 . 2]" 1
496 1 76 LYS H 1 76 LYS HA 0.000 . 3.130 2.879 2.780 2.941 . 0 0 "[ . 1 . 2]" 1
497 1 76 LYS H 1 76 LYS HG2 0.000 . 4.120 3.479 2.490 4.336 0.216 20 0 "[ . 1 . 2]" 1
498 1 76 LYS H 1 76 LYS QD 0.000 . 4.460 4.196 3.691 4.498 0.038 12 0 "[ . 1 . 2]" 1
499 1 76 LYS H 1 79 GLU H 0.000 . 4.500 3.761 3.348 4.525 0.025 5 0 "[ . 1 . 2]" 1
500 1 76 LYS H 1 80 TRP HA 0.000 . 4.500 2.851 2.414 3.229 . 0 0 "[ . 1 . 2]" 1
501 1 76 LYS H 1 81 ILE HG12 0.000 . 5.000 5.044 4.371 5.306 0.306 11 0 "[ . 1 . 2]" 1
502 1 76 LYS H 1 81 ILE MG 0.000 . 6.030 3.708 2.060 5.748 . 0 0 "[ . 1 . 2]" 1
503 1 76 LYS QB 1 77 GLY H 0.000 . 5.500 2.638 1.945 3.970 . 0 0 "[ . 1 . 2]" 1
504 1 76 LYS QB 1 80 TRP H 0.000 . 5.380 5.423 4.880 5.588 0.208 4 0 "[ . 1 . 2]" 1
505 1 76 LYS QB 1 81 ILE H 0.000 . 5.880 4.090 3.230 4.944 . 0 0 "[ . 1 . 2]" 1
506 1 77 GLY HA3 1 78 ASP H 0.000 . 3.600 2.361 2.207 2.609 . 0 0 "[ . 1 . 2]" 1
507 1 77 GLY HA2 1 78 ASP H 0.000 . 3.600 3.538 3.456 3.624 0.024 17 0 "[ . 1 . 2]" 1
508 1 78 ASP HA 1 79 GLU H 0.000 . 3.680 3.228 2.800 3.522 . 0 0 "[ . 1 . 2]" 1
509 1 78 ASP H 1 79 GLU H 0.000 . 3.600 2.516 2.131 2.994 . 0 0 "[ . 1 . 2]" 1
510 1 78 ASP QB 1 79 GLU H 0.000 . 5.480 3.667 3.128 4.031 . 0 0 "[ . 1 . 2]" 1
511 1 79 GLU HA 1 80 TRP H 0.000 . 3.600 2.138 1.978 2.310 . 0 0 "[ . 1 . 2]" 1
512 1 79 GLU HA 1 89 PHE H 0.000 . 5.000 5.243 5.134 5.402 0.402 3 0 "[ . 1 . 2]" 1
513 1 79 GLU QB 1 80 TRP H 0.000 . 4.910 3.415 2.548 3.904 . 0 0 "[ . 1 . 2]" 1
514 1 79 GLU QG 1 80 TRP H 0.000 . 4.690 3.435 2.518 4.552 . 0 0 "[ . 1 . 2]" 1
515 1 80 TRP HA 1 81 ILE H 0.000 . 3.600 2.249 2.093 2.364 . 0 0 "[ . 1 . 2]" 1
516 1 80 TRP HA 1 89 PHE QB 0.000 . 6.380 4.144 3.913 4.483 . 0 0 "[ . 1 . 2]" 1
517 1 80 TRP HB2 1 89 PHE H 0.000 . 5.500 3.801 3.352 4.173 . 0 0 "[ . 1 . 2]" 1
518 1 80 TRP HB2 1 89 PHE HZ 0.000 . 5.500 5.505 4.858 5.647 0.147 3 0 "[ . 1 . 2]" 1
519 1 80 TRP H 1 80 TRP HB3 0.000 . 3.660 3.629 3.536 3.738 0.078 4 0 "[ . 1 . 2]" 1
520 1 80 TRP H 1 80 TRP HB2 0.000 . 3.410 2.432 2.276 2.650 . 0 0 "[ . 1 . 2]" 1
521 1 80 TRP H 1 80 TRP HD1 0.000 . 3.610 2.768 2.444 3.159 . 0 0 "[ . 1 . 2]" 1
522 1 80 TRP H 1 88 THR MG 0.000 . 6.030 4.791 4.267 5.475 . 0 0 "[ . 1 . 2]" 1
523 1 81 ILE HA 1 82 CYS H 0.000 . 3.600 2.240 2.022 2.462 . 0 0 "[ . 1 . 2]" 1
524 1 81 ILE HA 1 89 PHE H 0.000 . 5.000 3.096 2.476 3.776 . 0 0 "[ . 1 . 2]" 1
525 1 81 ILE HB 1 82 CYS H 0.000 . 4.110 3.309 2.501 4.266 0.156 4 0 "[ . 1 . 2]" 1
526 1 81 ILE HG12 1 87 GLU H 0.000 . 5.000 5.223 5.043 5.420 0.420 11 0 "[ . 1 . 2]" 1
527 1 81 ILE H 1 81 ILE HB 0.000 . 3.550 3.256 1.996 3.784 0.234 6 0 "[ . 1 . 2]" 1
528 1 81 ILE H 1 81 ILE HG12 0.000 . 3.540 3.251 2.118 4.005 0.465 5 0 "[ . 1 . 2]" 1
529 1 81 ILE H 1 88 THR HA 0.000 . 5.000 5.069 4.829 5.261 0.261 5 0 "[ . 1 . 2]" 1
530 1 81 ILE H 1 89 PHE QB 0.000 . 5.880 4.655 4.028 5.274 . 0 0 "[ . 1 . 2]" 1
531 1 81 ILE H 1 89 PHE QD 0.000 . 7.120 6.134 5.526 6.480 . 0 0 "[ . 1 . 2]" 1
532 1 81 ILE MG 1 82 CYS H 0.000 . 4.630 3.607 2.465 4.369 . 0 0 "[ . 1 . 2]" 1
533 1 82 CYS HA 1 83 ASP H 0.000 . 3.600 2.307 2.195 2.420 . 0 0 "[ . 1 . 2]" 1
534 1 82 CYS HA 1 84 ARG H 0.000 . 4.500 4.388 4.047 4.543 0.043 16 0 "[ . 1 . 2]" 1
535 1 82 CYS HA 1 87 GLU HB2 0.000 . 5.500 4.880 4.289 5.607 0.107 13 0 "[ . 1 . 2]" 1
536 1 82 CYS HA 1 88 THR HA 0.000 . 5.500 5.637 5.480 5.791 0.291 1 0 "[ . 1 . 2]" 1
537 1 82 CYS HA 1 89 PHE H 0.000 . 5.500 5.710 5.575 5.841 0.341 17 0 "[ . 1 . 2]" 1
538 1 82 CYS HA 1 92 LEU MD2 0.000 . 6.530 4.678 4.367 5.140 . 0 0 "[ . 1 . 2]" 1
539 1 82 CYS HB3 1 84 ARG H 0.000 . 4.500 3.388 2.371 4.210 . 0 0 "[ . 1 . 2]" 1
540 1 82 CYS HB3 1 86 GLY H 0.000 . 4.500 4.453 3.700 4.713 0.213 4 0 "[ . 1 . 2]" 1
541 1 82 CYS HB3 1 88 THR H 0.000 . 5.000 4.681 3.736 5.121 0.121 9 0 "[ . 1 . 2]" 1
542 1 82 CYS HB3 1 92 LEU MD2 0.000 . 6.530 3.240 2.385 4.634 . 0 0 "[ . 1 . 2]" 1
543 1 82 CYS HB2 1 86 GLY H 0.000 . 4.500 3.935 2.999 4.582 0.082 1 0 "[ . 1 . 2]" 1
544 1 82 CYS H 1 82 CYS HB3 0.000 . 3.590 3.604 3.397 3.685 0.095 5 0 "[ . 1 . 2]" 1
545 1 82 CYS H 1 82 CYS HB2 0.000 . 3.230 2.437 2.231 2.741 . 0 0 "[ . 1 . 2]" 1
546 1 82 CYS H 1 87 GLU H 0.000 . 5.000 3.269 2.249 4.896 . 0 0 "[ . 1 . 2]" 1
547 1 82 CYS H 1 92 LEU MD2 0.000 . 6.030 4.640 4.243 5.059 . 0 0 "[ . 1 . 2]" 1
548 1 83 ASP HA 1 83 ASP HB2 0.000 . 2.950 2.510 2.428 2.640 . 0 0 "[ . 1 . 2]" 1
549 1 83 ASP H 1 83 ASP HB3 0.000 . 3.210 2.458 2.257 2.669 . 0 0 "[ . 1 . 2]" 1
550 1 83 ASP H 1 83 ASP HB2 0.000 . 3.770 2.323 2.156 2.489 . 0 0 "[ . 1 . 2]" 1
551 1 83 ASP H 1 84 ARG H 0.000 . 3.730 2.937 2.504 3.622 . 0 0 "[ . 1 . 2]" 1
552 1 84 ARG HA 1 86 GLY H 0.000 . 4.500 4.397 3.973 4.682 0.182 6 0 "[ . 1 . 2]" 1
553 1 84 ARG H 1 84 ARG QG 0.000 . 5.020 3.369 2.023 4.463 . 0 0 "[ . 1 . 2]" 1
554 1 84 ARG H 1 86 GLY H 0.000 . 4.500 4.088 3.210 4.533 0.033 17 0 "[ . 1 . 2]" 1
555 1 86 GLY HA3 1 87 GLU H 0.000 . 3.700 3.539 3.467 3.700 . 11 0 "[ . 1 . 2]" 1
556 1 86 GLY HA2 1 87 GLU H 0.000 . 3.660 2.317 2.199 2.539 . 0 0 "[ . 1 . 2]" 1
557 1 86 GLY H 1 86 GLY HA2 0.000 . 2.950 2.541 2.279 2.959 0.009 11 0 "[ . 1 . 2]" 1
558 1 86 GLY H 1 87 GLU H 0.000 . 3.600 3.047 2.410 3.746 0.146 7 0 "[ . 1 . 2]" 1
559 1 87 GLU HA 1 88 THR H 0.000 . 3.600 2.780 2.111 3.316 . 0 0 "[ . 1 . 2]" 1
560 1 87 GLU HA 1 92 LEU HB2 0.000 . 5.500 5.165 4.732 5.587 0.087 2 0 "[ . 1 . 2]" 1
561 1 87 GLU HA 1 92 LEU MD2 0.000 . 6.530 4.828 3.631 5.898 . 0 0 "[ . 1 . 2]" 1
562 1 87 GLU HB3 1 88 THR H 0.000 . 4.510 2.866 1.794 4.498 . 0 0 "[ . 1 . 2]" 1
563 1 87 GLU HB2 1 88 THR H 0.000 . 3.600 3.048 1.827 4.041 0.441 4 0 "[ . 1 . 2]" 1
564 1 87 GLU H 1 87 GLU HG3 0.000 . 4.810 3.719 1.751 4.690 . 0 0 "[ . 1 . 2]" 1
565 1 87 GLU H 1 92 LEU MD2 0.000 . 6.030 5.216 4.558 6.096 0.066 6 0 "[ . 1 . 2]" 1
566 1 88 THR HA 1 89 PHE H 0.000 . 3.600 2.247 2.126 2.357 . 0 0 "[ . 1 . 2]" 1
567 1 88 THR HB 1 92 LEU HA 0.000 . 4.500 4.704 4.620 4.784 0.284 20 0 "[ . 1 . 2]" 1
568 1 88 THR H 1 88 THR HB 0.000 . 4.380 2.892 2.456 3.836 . 0 0 "[ . 1 . 2]" 1
569 1 88 THR H 1 88 THR MG 0.000 . 3.980 3.944 3.660 4.066 0.086 11 0 "[ . 1 . 2]" 1
570 1 88 THR MG 1 91 ASP H 0.000 . 5.530 2.531 1.932 3.814 . 0 0 "[ . 1 . 2]" 1
571 1 88 THR MG 1 92 LEU H 0.000 . 5.530 3.618 3.235 4.157 . 0 0 "[ . 1 . 2]" 1
572 1 89 PHE H 1 90 TRP H 0.000 . 3.600 3.608 3.376 3.826 0.226 19 0 "[ . 1 . 2]" 1
573 1 89 PHE H 1 91 ASP H 0.000 . 4.500 4.513 4.155 4.615 0.115 19 0 "[ . 1 . 2]" 1
574 1 89 PHE QE 1 90 TRP H 0.000 . 6.840 4.522 3.638 5.080 . 0 0 "[ . 1 . 2]" 1
575 1 89 PHE QE 1 91 ASP H 0.000 . 6.620 6.388 4.871 6.838 0.218 15 0 "[ . 1 . 2]" 1
576 1 90 TRP HA 1 93 LEU HB3 0.000 . 4.500 2.313 2.042 2.582 . 0 0 "[ . 1 . 2]" 1
577 1 90 TRP HA 1 93 LEU HB2 0.000 . 4.500 3.363 3.065 3.828 . 0 0 "[ . 1 . 2]" 1
578 1 90 TRP HA 1 93 LEU H 0.000 . 4.500 3.742 3.444 4.109 . 0 0 "[ . 1 . 2]" 1
579 1 90 TRP HA 1 107 PHE HB3 0.000 . 6.500 4.982 3.586 6.226 . 0 0 "[ . 1 . 2]" 1
580 1 90 TRP HB3 1 91 ASP H 0.000 . 3.870 3.911 3.283 4.123 0.253 2 0 "[ . 1 . 2]" 1
581 1 90 TRP HB3 1 107 PHE HA 0.000 . 6.500 5.750 4.595 6.595 0.095 3 0 "[ . 1 . 2]" 1
582 1 90 TRP HB3 1 107 PHE H 0.000 . 6.000 4.669 3.990 6.060 0.060 2 0 "[ . 1 . 2]" 1
583 1 90 TRP HB3 1 107 PHE QD 0.000 . 7.620 3.690 2.135 4.831 . 0 0 "[ . 1 . 2]" 1
584 1 90 TRP HB2 1 91 ASP H 0.000 . 3.810 2.935 2.742 3.976 0.166 18 0 "[ . 1 . 2]" 1
585 1 90 TRP HB2 1 107 PHE H 0.000 . 6.000 5.963 5.374 6.314 0.314 2 0 "[ . 1 . 2]" 1
586 1 90 TRP HB2 1 108 ARG H 0.000 . 6.000 5.350 4.633 6.033 0.033 13 0 "[ . 1 . 2]" 1
587 1 90 TRP HE1 1 108 ARG HG2 0.000 . 6.000 5.763 4.929 6.144 0.144 14 0 "[ . 1 . 2]" 1
588 1 90 TRP HE3 1 108 ARG H 0.000 . 6.000 5.659 4.551 6.143 0.143 18 0 "[ . 1 . 2]" 1
589 1 90 TRP H 1 90 TRP HB3 0.000 . 3.310 3.468 2.994 3.567 0.257 14 0 "[ . 1 . 2]" 1
590 1 90 TRP H 1 90 TRP HB2 0.000 . 3.150 2.665 2.326 3.242 0.092 2 0 "[ . 1 . 2]" 1
591 1 91 ASP HA 1 92 LEU H 0.000 . 3.600 3.644 3.613 3.680 0.080 4 0 "[ . 1 . 2]" 1
592 1 91 ASP HB3 1 92 LEU H 0.000 . 3.890 3.193 2.654 3.886 . 0 0 "[ . 1 . 2]" 1
593 1 91 ASP H 1 91 ASP HB3 0.000 . 3.430 3.060 2.172 3.589 0.159 18 0 "[ . 1 . 2]" 1
594 1 91 ASP H 1 91 ASP HB2 0.000 . 3.150 2.329 2.057 2.903 . 0 0 "[ . 1 . 2]" 1
595 1 91 ASP H 1 93 LEU H 0.000 . 4.500 4.123 3.890 4.366 . 0 0 "[ . 1 . 2]" 1
596 1 92 LEU HA 1 93 LEU H 0.000 . 4.150 3.493 3.418 3.535 . 0 0 "[ . 1 . 2]" 1
597 1 92 LEU HA 1 95 GLN H 0.000 . 4.500 3.289 3.105 3.522 . 0 0 "[ . 1 . 2]" 1
598 1 92 LEU HB2 1 93 LEU H 0.000 . 3.600 3.753 3.661 3.968 0.368 19 0 "[ . 1 . 2]" 1
599 1 92 LEU HG 1 93 LEU H 0.000 . 3.600 3.614 2.950 3.766 0.166 1 0 "[ . 1 . 2]" 1
600 1 92 LEU H 1 92 LEU HG 0.000 . 4.300 4.373 4.113 4.417 0.117 4 0 "[ . 1 . 2]" 1
601 1 92 LEU H 1 92 LEU MD2 0.000 . 4.670 4.183 2.887 4.398 . 0 0 "[ . 1 . 2]" 1
602 1 92 LEU H 1 93 LEU H 0.000 . 3.600 2.467 2.403 2.594 . 0 0 "[ . 1 . 2]" 1
603 1 93 LEU HA 1 94 GLU H 0.000 . 4.090 3.578 3.511 3.605 . 0 0 "[ . 1 . 2]" 1
604 1 93 LEU HA 1 96 ALA H 0.000 . 4.500 3.631 3.278 4.088 . 0 0 "[ . 1 . 2]" 1
605 1 93 LEU HA 1 96 ALA MB 0.000 . 5.530 2.525 2.189 3.068 . 0 0 "[ . 1 . 2]" 1
606 1 93 LEU HG 1 94 GLU H 0.000 . 4.320 3.985 3.427 4.438 0.118 16 0 "[ . 1 . 2]" 1
607 1 93 LEU H 1 93 LEU MD1 0.000 . 4.900 4.098 3.891 4.293 . 0 0 "[ . 1 . 2]" 1
608 1 93 LEU H 1 93 LEU MD2 0.000 . 4.260 4.187 3.903 4.297 0.037 14 0 "[ . 1 . 2]" 1
609 1 93 LEU H 1 95 GLN H 0.000 . 4.500 4.438 4.264 4.543 0.043 17 0 "[ . 1 . 2]" 1
610 1 93 LEU MD2 1 94 GLU H 0.000 . 4.780 4.053 2.853 4.556 . 0 0 "[ . 1 . 2]" 1
611 1 94 GLU HA 1 97 ALA H 0.000 . 4.500 3.636 3.278 3.926 . 0 0 "[ . 1 . 2]" 1
612 1 94 GLU HA 1 98 THR H 0.000 . 4.500 3.664 3.453 3.871 . 0 0 "[ . 1 . 2]" 1
613 1 94 GLU H 1 95 GLN H 0.000 . 3.600 2.982 2.765 3.082 . 0 0 "[ . 1 . 2]" 1
614 1 94 GLU H 1 107 PHE QD 0.000 . 7.120 5.343 3.382 7.133 0.013 17 0 "[ . 1 . 2]" 1
615 1 94 GLU QB 1 95 GLN H 0.000 . 4.480 2.446 2.227 2.651 . 0 0 "[ . 1 . 2]" 1
616 1 94 GLU QG 1 95 GLN H 0.000 . 5.260 3.728 3.114 4.188 . 0 0 "[ . 1 . 2]" 1
617 1 95 GLN HA 1 96 ALA H 0.000 . 3.680 3.550 3.508 3.587 . 0 0 "[ . 1 . 2]" 1
618 1 95 GLN HA 1 98 THR H 0.000 . 4.500 3.798 3.410 4.101 . 0 0 "[ . 1 . 2]" 1
619 1 95 GLN HA 1 99 GLN H 0.000 . 4.500 4.033 3.745 4.356 . 0 0 "[ . 1 . 2]" 1
620 1 95 GLN HB2 1 96 ALA H 0.000 . 3.600 3.308 2.503 3.725 0.125 17 0 "[ . 1 . 2]" 1
621 1 95 GLN H 1 95 GLN HB3 0.000 . 3.310 2.920 2.428 3.507 0.197 1 0 "[ . 1 . 2]" 1
622 1 95 GLN H 1 95 GLN HG2 0.000 . 4.430 3.974 2.145 4.500 0.070 11 0 "[ . 1 . 2]" 1
623 1 96 ALA HA 1 97 ALA H 0.000 . 4.020 3.605 3.578 3.633 . 0 0 "[ . 1 . 2]" 1
624 1 96 ALA HA 1 99 GLN H 0.000 . 4.500 3.734 3.389 4.059 . 0 0 "[ . 1 . 2]" 1
625 1 96 ALA HA 1 99 GLN QB 0.000 . 5.380 3.542 2.274 4.464 . 0 0 "[ . 1 . 2]" 1
626 1 96 ALA HA 1 100 GLN H 0.000 . 4.500 4.224 3.873 4.484 . 0 0 "[ . 1 . 2]" 1
627 1 96 ALA H 1 97 ALA H 0.000 . 3.600 2.886 2.790 3.002 . 0 0 "[ . 1 . 2]" 1
628 1 96 ALA MB 1 99 GLN H 0.000 . 5.530 4.745 4.555 4.963 . 0 0 "[ . 1 . 2]" 1
629 1 96 ALA MB 1 100 GLN H 0.000 . 5.530 4.783 4.419 4.975 . 0 0 "[ . 1 . 2]" 1
630 1 97 ALA HA 1 98 THR H 0.000 . 3.600 3.579 3.534 3.626 0.026 13 0 "[ . 1 . 2]" 1
631 1 97 ALA HA 1 101 ALA H 0.000 . 4.500 3.730 3.116 4.136 . 0 0 "[ . 1 . 2]" 1
632 1 97 ALA HA 1 105 VAL MG2 0.000 . 6.530 4.226 3.582 5.211 . 0 0 "[ . 1 . 2]" 1
633 1 97 ALA H 1 98 THR H 0.000 . 3.600 2.750 2.636 2.933 . 0 0 "[ . 1 . 2]" 1
634 1 97 ALA H 1 99 GLN H 0.000 . 4.500 4.143 3.738 4.422 . 0 0 "[ . 1 . 2]" 1
635 1 97 ALA H 1 105 VAL MG2 0.000 . 6.030 5.252 4.490 6.087 0.057 16 0 "[ . 1 . 2]" 1
636 1 97 ALA MB 1 98 THR H 0.000 . 4.630 2.509 2.246 2.768 . 0 0 "[ . 1 . 2]" 1
637 1 97 ALA MB 1 105 VAL MG1 0.000 . 7.560 2.379 1.964 3.316 . 0 0 "[ . 1 . 2]" 1
638 1 97 ALA MB 1 105 VAL MG2 0.000 . 7.560 2.584 1.907 3.571 . 0 0 "[ . 1 . 2]" 1
639 1 98 THR HA 1 99 GLN H 0.000 . 4.020 3.527 3.358 3.608 . 0 0 "[ . 1 . 2]" 1
640 1 98 THR HA 1 101 ALA H 0.000 . 4.500 3.712 3.258 4.162 . 0 0 "[ . 1 . 2]" 1
641 1 98 THR HA 1 104 THR MG 0.000 . 6.530 5.179 4.729 6.131 . 0 0 "[ . 1 . 2]" 1
642 1 98 THR HA 1 105 VAL H 0.000 . 6.000 3.283 2.597 4.389 . 0 0 "[ . 1 . 2]" 1
643 1 98 THR HB 1 99 GLN H 0.000 . 3.600 2.911 2.499 3.804 0.204 13 0 "[ . 1 . 2]" 1
644 1 98 THR HB 1 103 GLU H 0.000 . 6.000 5.152 3.870 5.724 . 0 0 "[ . 1 . 2]" 1
645 1 98 THR HB 1 104 THR MG 0.000 . 6.530 4.885 4.119 5.974 . 0 0 "[ . 1 . 2]" 1
646 1 98 THR H 1 98 THR HA 0.000 . 2.950 2.733 2.659 2.792 . 0 0 "[ . 1 . 2]" 1
647 1 98 THR H 1 103 GLU QG 0.000 . 6.880 6.821 6.033 7.088 0.208 13 0 "[ . 1 . 2]" 1
648 1 98 THR H 1 105 VAL HB 0.000 . 6.000 3.614 3.104 4.179 . 0 0 "[ . 1 . 2]" 1
649 1 98 THR H 1 105 VAL MG1 0.000 . 6.030 4.743 2.674 5.468 . 0 0 "[ . 1 . 2]" 1
650 1 98 THR H 1 105 VAL MG2 0.000 . 6.030 4.022 3.186 4.865 . 0 0 "[ . 1 . 2]" 1
651 1 98 THR MG 1 99 GLN H 0.000 . 4.630 3.403 2.408 4.029 . 0 0 "[ . 1 . 2]" 1
652 1 98 THR MG 1 103 GLU H 0.000 . 6.530 3.297 2.515 4.842 . 0 0 "[ . 1 . 2]" 1
653 1 98 THR MG 1 104 THR HA 0.000 . 6.530 2.833 2.050 4.731 . 0 0 "[ . 1 . 2]" 1
654 1 99 GLN HA 1 100 GLN H 0.000 . 3.600 3.554 3.422 3.618 0.018 20 0 "[ . 1 . 2]" 1
655 1 99 GLN HG2 1 100 GLN H 0.000 . 3.600 3.197 2.451 4.014 0.414 2 0 "[ . 1 . 2]" 1
656 1 99 GLN H 1 99 GLN HA 0.000 . 3.100 2.836 2.770 2.895 . 0 0 "[ . 1 . 2]" 1
657 1 99 GLN H 1 99 GLN HG3 0.000 . 5.500 3.966 3.421 4.608 . 0 0 "[ . 1 . 2]" 1
658 1 99 GLN H 1 99 GLN HG2 0.000 . 4.530 3.209 2.220 4.495 . 0 0 "[ . 1 . 2]" 1
659 1 99 GLN H 1 105 VAL HB 0.000 . 6.000 6.110 5.893 6.325 0.325 16 0 "[ . 1 . 2]" 1
660 1 99 GLN H 1 105 VAL MG2 0.000 . 6.030 5.583 5.045 6.253 0.223 5 0 "[ . 1 . 2]" 1
661 1 99 GLN QB 1 100 GLN H 0.000 . 4.480 3.188 1.787 3.885 . 0 0 "[ . 1 . 2]" 1
662 1 99 GLN QB 1 103 GLU H 0.000 . 6.380 6.479 6.247 6.547 0.167 3 0 "[ . 1 . 2]" 1
663 1 100 GLN HA 1 101 ALA H 0.000 . 3.600 3.578 3.448 3.614 0.014 13 0 "[ . 1 . 2]" 1
664 1 100 GLN H 1 100 GLN HG2 0.000 . 3.260 2.723 2.018 3.416 0.156 17 0 "[ . 1 . 2]" 1
665 1 101 ALA HA 1 102 GLY H 0.000 . 4.630 3.570 3.508 3.603 . 0 0 "[ . 1 . 2]" 1
666 1 101 ALA H 1 102 GLY H 0.000 . 3.600 2.560 2.202 2.761 . 0 0 "[ . 1 . 2]" 1
667 1 101 ALA H 1 103 GLU H 0.000 . 4.500 4.214 3.860 4.440 . 0 0 "[ . 1 . 2]" 1
668 1 101 ALA MB 1 102 GLY H 0.000 . 4.630 2.611 2.454 2.790 . 0 0 "[ . 1 . 2]" 1
669 1 101 ALA MB 1 103 GLU H 0.000 . 5.530 2.772 2.306 3.075 . 0 0 "[ . 1 . 2]" 1
670 1 102 GLY HA3 1 103 GLU H 0.000 . 4.040 3.501 3.378 3.577 . 0 0 "[ . 1 . 2]" 1
671 1 102 GLY HA2 1 103 GLU H 0.000 . 3.640 2.969 2.629 3.310 . 0 0 "[ . 1 . 2]" 1
672 1 102 GLY H 1 102 GLY HA2 0.000 . 2.950 2.257 2.203 2.344 . 0 0 "[ . 1 . 2]" 1
673 1 102 GLY H 1 103 GLU H 0.000 . 3.600 2.316 2.157 2.432 . 0 0 "[ . 1 . 2]" 1
674 1 103 GLU HA 1 104 THR H 0.000 . 3.600 2.485 2.283 2.642 . 0 0 "[ . 1 . 2]" 1
675 1 103 GLU H 1 103 GLU QG 0.000 . 4.800 3.252 2.492 4.243 . 0 0 "[ . 1 . 2]" 1
676 1 103 GLU QG 1 104 THR H 0.000 . 4.480 3.120 2.122 4.033 . 0 0 "[ . 1 . 2]" 1
677 1 104 THR H 1 104 THR HA 0.000 . 2.950 2.804 2.702 2.913 . 0 0 "[ . 1 . 2]" 1
678 1 104 THR H 1 104 THR MG 0.000 . 4.790 3.820 3.749 3.893 . 0 0 "[ . 1 . 2]" 1
679 1 104 THR MG 1 105 VAL H 0.000 . 4.630 3.023 2.538 3.648 . 0 0 "[ . 1 . 2]" 1
680 1 104 THR MG 1 106 SER H 0.000 . 5.530 3.714 2.930 4.909 . 0 0 "[ . 1 . 2]" 1
681 1 104 THR MG 1 107 PHE H 0.000 . 5.530 5.169 4.640 5.619 0.089 12 0 "[ . 1 . 2]" 1
682 1 104 THR MG 1 108 ARG H 0.000 . 5.530 5.648 5.438 5.800 0.270 20 0 "[ . 1 . 2]" 1
683 1 105 VAL HB 1 106 SER H 0.000 . 4.080 4.262 3.964 4.383 0.303 19 0 "[ . 1 . 2]" 1
684 1 105 VAL H 1 105 VAL HB 0.000 . 3.330 2.452 2.235 2.635 . 0 0 "[ . 1 . 2]" 1
685 1 105 VAL H 1 105 VAL MG2 0.000 . 4.620 2.543 2.187 3.770 . 0 0 "[ . 1 . 2]" 1
686 1 105 VAL H 1 106 SER H 0.000 . 4.210 4.175 3.804 4.410 0.200 11 0 "[ . 1 . 2]" 1
687 1 105 VAL MG1 1 106 SER H 0.000 . 4.630 3.116 2.557 3.627 . 0 0 "[ . 1 . 2]" 1
688 1 105 VAL MG2 1 106 SER H 0.000 . 4.840 3.947 2.033 4.308 . 0 0 "[ . 1 . 2]" 1
689 1 106 SER QB 1 107 PHE H 0.000 . 5.010 3.290 2.177 4.196 . 0 0 "[ . 1 . 2]" 1
690 1 106 SER QB 1 108 ARG H 0.000 . 5.380 3.681 2.177 5.494 0.114 11 0 "[ . 1 . 2]" 1
691 1 107 PHE HB3 1 108 ARG H 0.000 . 4.090 3.724 2.691 4.167 0.077 20 0 "[ . 1 . 2]" 1
692 1 107 PHE H 1 107 PHE HA 0.000 . 2.950 2.909 2.864 2.951 0.001 12 0 "[ . 1 . 2]" 1
693 1 107 PHE H 1 107 PHE HB3 0.000 . 3.330 3.090 2.241 3.563 0.233 5 0 "[ . 1 . 2]" 1
694 1 107 PHE H 1 108 ARG H 0.000 . 3.600 2.029 1.628 2.418 . 0 0 "[ . 1 . 2]" 1
695 1 107 PHE QD 1 108 ARG H 0.000 . 5.720 3.959 2.544 4.792 . 0 0 "[ . 1 . 2]" 1
696 1 107 PHE QE 1 108 ARG H 0.000 . 6.990 5.724 3.413 6.804 . 0 0 "[ . 1 . 2]" 1
697 1 108 ARG H 1 108 ARG HB3 0.000 . 3.840 3.330 2.247 3.875 0.035 11 0 "[ . 1 . 2]" 1
698 1 108 ARG H 1 108 ARG HB2 0.000 . 3.230 2.425 2.043 2.888 . 0 0 "[ . 1 . 2]" 1
699 1 108 ARG H 1 108 ARG HG3 0.000 . 4.480 3.747 2.246 4.479 . 0 0 "[ . 1 . 2]" 1
700 1 108 ARG H 1 108 ARG HG2 0.000 . 3.970 3.432 2.730 4.207 0.237 2 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 92
_Distance_constraint_stats_list.Viol_count 475
_Distance_constraint_stats_list.Viol_total 628.670
_Distance_constraint_stats_list.Viol_max 0.220
_Distance_constraint_stats_list.Viol_rms 0.0393
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0171
_Distance_constraint_stats_list.Viol_average_violations_only 0.0662
_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 4 ASN 0.567 0.087 18 0 "[ . 1 . 2]"
1 5 ASP 0.302 0.130 16 0 "[ . 1 . 2]"
1 6 SER 0.625 0.113 5 0 "[ . 1 . 2]"
1 7 GLU 0.523 0.109 3 0 "[ . 1 . 2]"
1 8 PHE 0.676 0.087 18 0 "[ . 1 . 2]"
1 9 HIS 1.202 0.141 18 0 "[ . 1 . 2]"
1 10 ARG 2.830 0.206 10 0 "[ . 1 . 2]"
1 11 LEU 1.237 0.184 17 0 "[ . 1 . 2]"
1 12 ALA 0.443 0.097 15 0 "[ . 1 . 2]"
1 13 ASP 2.743 0.196 6 0 "[ . 1 . 2]"
1 14 GLN 3.085 0.206 10 0 "[ . 1 . 2]"
1 15 LEU 0.794 0.184 17 0 "[ . 1 . 2]"
1 16 TRP 1.892 0.179 11 0 "[ . 1 . 2]"
1 17 LEU 2.049 0.196 6 0 "[ . 1 . 2]"
1 18 THR 1.121 0.157 17 0 "[ . 1 . 2]"
1 19 ILE 2.004 0.186 17 0 "[ . 1 . 2]"
1 20 GLU 1.841 0.179 11 0 "[ . 1 . 2]"
1 21 GLU 0.669 0.108 9 0 "[ . 1 . 2]"
1 22 ARG 0.241 0.067 7 0 "[ . 1 . 2]"
1 23 LEU 1.924 0.186 17 0 "[ . 1 . 2]"
1 24 ASP 0.281 0.135 13 0 "[ . 1 . 2]"
1 25 ASP 0.463 0.108 9 0 "[ . 1 . 2]"
1 33 ASP 0.050 0.050 7 0 "[ . 1 . 2]"
1 35 GLU 1.480 0.171 4 0 "[ . 1 . 2]"
1 37 ASN 1.028 0.090 15 0 "[ . 1 . 2]"
1 40 VAL 1.028 0.090 15 0 "[ . 1 . 2]"
1 41 LEU 0.014 0.014 17 0 "[ . 1 . 2]"
1 42 THR 1.480 0.171 4 0 "[ . 1 . 2]"
1 43 ILE 1.784 0.211 9 0 "[ . 1 . 2]"
1 44 THR 0.050 0.050 7 0 "[ . 1 . 2]"
1 45 PHE 0.488 0.094 5 0 "[ . 1 . 2]"
1 48 GLY 0.488 0.094 5 0 "[ . 1 . 2]"
1 51 ILE 1.784 0.211 9 0 "[ . 1 . 2]"
1 52 ILE 1.242 0.167 5 0 "[ . 1 . 2]"
1 53 ILE 0.014 0.014 17 0 "[ . 1 . 2]"
1 54 ASN 2.244 0.220 17 0 "[ . 1 . 2]"
1 62 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 TRP 2.244 0.220 17 0 "[ . 1 . 2]"
1 64 LEU 1.481 0.185 6 0 "[ . 1 . 2]"
1 65 ALA 1.242 0.167 5 0 "[ . 1 . 2]"
1 71 TYR 1.481 0.185 6 0 "[ . 1 . 2]"
1 72 HIS 0.000 0.000 3 0 "[ . 1 . 2]"
1 73 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 ASP 0.717 0.135 19 0 "[ . 1 . 2]"
1 80 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 ILE 0.717 0.135 19 0 "[ . 1 . 2]"
1 83 ASP 0.000 0.000 3 0 "[ . 1 . 2]"
1 88 THR 1.035 0.151 4 0 "[ . 1 . 2]"
1 89 PHE 1.141 0.193 10 0 "[ . 1 . 2]"
1 90 TRP 0.059 0.033 6 0 "[ . 1 . 2]"
1 91 ASP 1.799 0.168 10 0 "[ . 1 . 2]"
1 92 LEU 1.073 0.151 4 0 "[ . 1 . 2]"
1 93 LEU 1.233 0.193 10 0 "[ . 1 . 2]"
1 94 GLU 0.059 0.033 6 0 "[ . 1 . 2]"
1 95 GLN 2.807 0.176 15 0 "[ . 1 . 2]"
1 96 ALA 2.015 0.189 15 0 "[ . 1 . 2]"
1 97 ALA 0.092 0.040 13 0 "[ . 1 . 2]"
1 98 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 GLN 1.008 0.176 15 0 "[ . 1 . 2]"
1 100 GLN 1.976 0.189 15 0 "[ . 1 . 2]"
1 101 ALA 0.000 0.000 . 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 4 ASN O 1 8 PHE N 0.000 . 3.000 2.979 2.843 3.087 0.087 18 0 "[ . 1 . 2]" 2
2 1 5 ASP O 1 9 HIS N 0.000 . 3.000 2.919 2.759 3.130 0.130 16 0 "[ . 1 . 2]" 2
3 1 6 SER O 1 10 ARG N 0.000 . 3.000 3.005 2.863 3.113 0.113 5 0 "[ . 1 . 2]" 2
4 1 7 GLU O 1 11 LEU N 0.000 . 3.000 2.979 2.796 3.109 0.109 3 0 "[ . 1 . 2]" 2
5 1 8 PHE O 1 12 ALA N 0.000 . 3.000 2.879 2.720 3.059 0.059 3 0 "[ . 1 . 2]" 2
6 1 9 HIS O 1 13 ASP N 0.000 . 3.000 2.997 2.739 3.141 0.141 18 0 "[ . 1 . 2]" 2
7 1 10 ARG O 1 14 GLN N 0.000 . 3.000 3.105 2.980 3.206 0.206 10 0 "[ . 1 . 2]" 2
8 1 11 LEU O 1 15 LEU N 0.000 . 3.000 2.997 2.806 3.184 0.184 17 0 "[ . 1 . 2]" 2
9 1 12 ALA O 1 16 TRP N 0.000 . 3.000 2.893 2.707 3.097 0.097 15 0 "[ . 1 . 2]" 2
10 1 13 ASP O 1 17 LEU N 0.000 . 3.000 3.092 3.004 3.196 0.196 6 0 "[ . 1 . 2]" 2
11 1 14 GLN O 1 18 THR N 0.000 . 3.000 3.010 2.803 3.157 0.157 17 0 "[ . 1 . 2]" 2
12 1 15 LEU O 1 19 ILE N 0.000 . 3.000 2.865 2.739 3.028 0.028 20 0 "[ . 1 . 2]" 2
13 1 16 TRP O 1 20 GLU N 0.000 . 3.000 3.065 2.927 3.179 0.179 11 0 "[ . 1 . 2]" 2
14 1 17 LEU O 1 21 GLU N 0.000 . 3.000 2.929 2.764 3.066 0.066 9 0 "[ . 1 . 2]" 2
15 1 18 THR O 1 22 ARG N 0.000 . 3.000 2.950 2.800 3.067 0.067 7 0 "[ . 1 . 2]" 2
16 1 19 ILE O 1 23 LEU N 0.000 . 3.000 3.092 2.960 3.186 0.186 17 0 "[ . 1 . 2]" 2
17 1 20 GLU O 1 24 ASP N 0.000 . 3.000 2.910 2.755 3.135 0.135 13 0 "[ . 1 . 2]" 2
18 1 21 GLU O 1 25 ASP N 0.000 . 3.000 2.996 2.874 3.108 0.108 9 0 "[ . 1 . 2]" 2
19 1 33 ASP N 1 44 THR O 0.000 . 3.000 2.870 2.760 3.050 0.050 7 0 "[ . 1 . 2]" 2
20 1 35 GLU N 1 42 THR O 0.000 . 3.000 2.775 2.704 2.859 . 0 0 "[ . 1 . 2]" 2
21 1 37 ASN O 1 40 VAL N 0.000 . 3.000 3.039 2.951 3.090 0.090 15 0 "[ . 1 . 2]" 2
22 1 35 GLU O 1 42 THR N 0.000 . 3.000 3.052 2.783 3.171 0.171 4 0 "[ . 1 . 2]" 2
23 1 43 ILE N 1 51 ILE O 0.000 . 3.000 2.931 2.756 3.038 0.038 20 0 "[ . 1 . 2]" 2
24 1 45 PHE O 1 48 GLY N 0.000 . 3.000 3.004 2.806 3.094 0.094 5 0 "[ . 1 . 2]" 2
25 1 43 ILE O 1 51 ILE N 0.000 . 3.000 3.068 2.843 3.211 0.211 9 0 "[ . 1 . 2]" 2
26 1 52 ILE N 1 65 ALA O 0.000 . 3.000 2.833 2.735 2.981 . 0 0 "[ . 1 . 2]" 2
27 1 41 LEU O 1 53 ILE N 0.000 . 3.000 2.892 2.818 3.014 0.014 17 0 "[ . 1 . 2]" 2
28 1 54 ASN O 1 63 TRP N 0.000 . 3.000 3.081 2.784 3.220 0.220 17 0 "[ . 1 . 2]" 2
29 1 64 LEU N 1 71 TYR O 0.000 . 3.000 2.916 2.682 3.087 0.087 16 0 "[ . 1 . 2]" 2
30 1 52 ILE O 1 65 ALA N 0.000 . 3.000 3.033 2.828 3.167 0.167 5 0 "[ . 1 . 2]" 2
31 1 64 LEU O 1 71 TYR N 0.000 . 3.000 2.997 2.802 3.102 0.102 3 0 "[ . 1 . 2]" 2
32 1 62 VAL O 1 73 PHE N 0.000 . 3.000 2.826 2.727 2.952 . 0 0 "[ . 1 . 2]" 2
33 1 74 ASP N 1 81 ILE O 0.000 . 3.000 3.005 2.816 3.135 0.135 19 0 "[ . 1 . 2]" 2
34 1 74 ASP O 1 81 ILE N 0.000 . 3.000 2.784 2.677 2.912 . 0 0 "[ . 1 . 2]" 2
35 1 72 HIS O 1 83 ASP N 0.000 . 3.000 2.856 2.706 3.000 . 3 0 "[ . 1 . 2]" 2
36 1 80 TRP O 1 89 PHE N 0.000 . 3.000 2.814 2.703 2.967 . 0 0 "[ . 1 . 2]" 2
37 1 88 THR O 1 92 LEU N 0.000 . 3.000 2.974 2.668 3.151 0.151 4 0 "[ . 1 . 2]" 2
38 1 89 PHE O 1 93 LEU N 0.000 . 3.000 3.029 2.818 3.193 0.193 10 0 "[ . 1 . 2]" 2
39 1 90 TRP O 1 94 GLU N 0.000 . 3.000 2.857 2.677 3.033 0.033 6 0 "[ . 1 . 2]" 2
40 1 91 ASP O 1 95 GLN N 0.000 . 3.000 3.085 2.948 3.168 0.168 10 0 "[ . 1 . 2]" 2
41 1 92 LEU O 1 96 ALA N 0.000 . 3.000 2.883 2.781 3.029 0.029 15 0 "[ . 1 . 2]" 2
42 1 93 LEU O 1 97 ALA N 0.000 . 3.000 2.915 2.726 3.040 0.040 13 0 "[ . 1 . 2]" 2
43 1 94 GLU O 1 98 THR N 0.000 . 3.000 2.807 2.677 2.907 . 0 0 "[ . 1 . 2]" 2
44 1 95 GLN O 1 99 GLN N 0.000 . 3.000 2.989 2.822 3.176 0.176 15 0 "[ . 1 . 2]" 2
45 1 96 ALA O 1 100 GLN N 0.000 . 3.000 3.074 2.791 3.189 0.189 15 0 "[ . 1 . 2]" 2
46 1 97 ALA O 1 101 ALA N 0.000 . 3.000 2.830 2.745 2.928 . 0 0 "[ . 1 . 2]" 2
47 1 4 ASN O 1 8 PHE H 0.000 . 2.200 1.991 1.859 2.115 . 0 0 "[ . 1 . 2]" 2
48 1 5 ASP O 1 9 HIS H 0.000 . 2.200 1.963 1.774 2.206 0.006 16 0 "[ . 1 . 2]" 2
49 1 6 SER O 1 10 ARG H 0.000 . 2.200 2.055 1.887 2.228 0.028 5 0 "[ . 1 . 2]" 2
50 1 7 GLU O 1 11 LEU H 0.000 . 2.200 1.988 1.806 2.139 . 0 0 "[ . 1 . 2]" 2
51 1 8 PHE O 1 12 ALA H 0.000 . 2.200 1.932 1.744 2.143 . 0 0 "[ . 1 . 2]" 2
52 1 9 HIS O 1 13 ASP H 0.000 . 2.200 2.026 1.786 2.210 0.010 2 0 "[ . 1 . 2]" 2
53 1 10 ARG O 1 14 GLN H 0.000 . 2.200 2.142 2.037 2.230 0.030 3 0 "[ . 1 . 2]" 2
54 1 11 LEU O 1 15 LEU H 0.000 . 2.200 2.028 1.832 2.200 0.000 17 0 "[ . 1 . 2]" 2
55 1 12 ALA O 1 16 TRP H 0.000 . 2.200 1.919 1.736 2.118 . 0 0 "[ . 1 . 2]" 2
56 1 13 ASP O 1 17 LEU H 0.000 . 2.200 2.119 2.012 2.204 0.004 6 0 "[ . 1 . 2]" 2
57 1 14 GLN O 1 18 THR H 0.000 . 2.200 2.049 1.825 2.201 0.001 19 0 "[ . 1 . 2]" 2
58 1 15 LEU O 1 19 ILE H 0.000 . 2.200 1.880 1.760 2.077 . 0 0 "[ . 1 . 2]" 2
59 1 16 TRP O 1 20 GLU H 0.000 . 2.200 2.090 1.938 2.202 0.002 1 0 "[ . 1 . 2]" 2
60 1 17 LEU O 1 21 GLU H 0.000 . 2.200 1.944 1.789 2.081 . 0 0 "[ . 1 . 2]" 2
61 1 18 THR O 1 22 ARG H 0.000 . 2.200 1.983 1.836 2.109 . 0 0 "[ . 1 . 2]" 2
62 1 19 ILE O 1 23 LEU H 0.000 . 2.200 2.123 1.968 2.219 0.019 3 0 "[ . 1 . 2]" 2
63 1 20 GLU O 1 24 ASP H 0.000 . 2.200 1.933 1.776 2.198 . 0 0 "[ . 1 . 2]" 2
64 1 21 GLU O 1 25 ASP H 0.000 . 2.200 2.051 1.923 2.222 0.022 9 0 "[ . 1 . 2]" 2
65 1 33 ASP H 1 44 THR O 0.000 . 2.200 1.898 1.793 2.081 . 0 0 "[ . 1 . 2]" 2
66 1 35 GLU H 1 42 THR O 0.000 . 2.200 1.798 1.723 1.895 . 0 0 "[ . 1 . 2]" 2
67 1 37 ASN O 1 40 VAL H 0.000 . 2.200 2.112 1.979 2.264 0.064 16 0 "[ . 1 . 2]" 2
68 1 35 GLU O 1 42 THR H 0.000 . 2.200 2.098 1.846 2.251 0.051 4 0 "[ . 1 . 2]" 2
69 1 43 ILE H 1 51 ILE O 0.000 . 2.200 2.015 1.765 2.182 . 0 0 "[ . 1 . 2]" 2
70 1 45 PHE O 1 48 GLY H 0.000 . 2.200 2.040 1.867 2.124 . 0 0 "[ . 1 . 2]" 2
71 1 43 ILE O 1 51 ILE H 0.000 . 2.200 2.113 1.860 2.248 0.048 16 0 "[ . 1 . 2]" 2
72 1 52 ILE H 1 65 ALA O 0.000 . 2.200 1.857 1.741 2.120 . 0 0 "[ . 1 . 2]" 2
73 1 41 LEU O 1 53 ILE H 0.000 . 2.200 1.948 1.862 2.115 . 0 0 "[ . 1 . 2]" 2
74 1 54 ASN O 1 63 TRP H 0.000 . 2.200 2.106 1.795 2.285 0.085 2 0 "[ . 1 . 2]" 2
75 1 64 LEU H 1 71 TYR O 0.000 . 2.200 2.015 1.699 2.385 0.185 6 0 "[ . 1 . 2]" 2
76 1 52 ILE O 1 65 ALA H 0.000 . 2.200 2.073 1.836 2.281 0.081 5 0 "[ . 1 . 2]" 2
77 1 64 LEU O 1 71 TYR H 0.000 . 2.200 2.146 1.843 2.306 0.106 18 0 "[ . 1 . 2]" 2
78 1 62 VAL O 1 73 PHE H 0.000 . 2.200 1.867 1.748 2.026 . 0 0 "[ . 1 . 2]" 2
79 1 74 ASP H 1 81 ILE O 0.000 . 2.200 2.045 1.824 2.145 . 0 0 "[ . 1 . 2]" 2
80 1 74 ASP O 1 81 ILE H 0.000 . 2.200 1.919 1.715 2.187 . 0 0 "[ . 1 . 2]" 2
81 1 72 HIS O 1 83 ASP H 0.000 . 2.200 1.895 1.771 2.043 . 0 0 "[ . 1 . 2]" 2
82 1 80 TRP O 1 89 PHE H 0.000 . 2.200 1.877 1.730 2.095 . 0 0 "[ . 1 . 2]" 2
83 1 88 THR O 1 92 LEU H 0.000 . 2.200 2.051 1.712 2.266 0.066 4 0 "[ . 1 . 2]" 2
84 1 89 PHE O 1 93 LEU H 0.000 . 2.200 2.058 1.833 2.228 0.028 10 0 "[ . 1 . 2]" 2
85 1 90 TRP O 1 94 GLU H 0.000 . 2.200 1.945 1.710 2.166 . 0 0 "[ . 1 . 2]" 2
86 1 91 ASP O 1 95 GLN H 0.000 . 2.200 2.115 1.979 2.209 0.009 10 0 "[ . 1 . 2]" 2
87 1 92 LEU O 1 96 ALA H 0.000 . 2.200 1.897 1.798 2.041 . 0 0 "[ . 1 . 2]" 2
88 1 93 LEU O 1 97 ALA H 0.000 . 2.200 1.952 1.752 2.106 . 0 0 "[ . 1 . 2]" 2
89 1 94 GLU O 1 98 THR H 0.000 . 2.200 1.829 1.699 1.920 . 0 0 "[ . 1 . 2]" 2
90 1 95 GLN O 1 99 GLN H 0.000 . 2.200 2.094 1.872 2.260 0.060 4 0 "[ . 1 . 2]" 2
91 1 96 ALA O 1 100 GLN H 0.000 . 2.200 2.136 1.795 2.274 0.074 6 0 "[ . 1 . 2]" 2
92 1 97 ALA O 1 101 ALA H 0.000 . 2.200 1.857 1.764 1.976 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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