Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433568 | 2jv4 RC | 15466 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jv4
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 400
_Distance_constraint_stats_list.Viol_count 752
_Distance_constraint_stats_list.Viol_total 733.102
_Distance_constraint_stats_list.Viol_max 0.296
_Distance_constraint_stats_list.Viol_rms 0.0196
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0487
_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 3 MET 0.100 0.069 18 0 "[ . 1 . 2]"
1 4 VAL 0.908 0.103 7 0 "[ . 1 . 2]"
1 5 ASN 0.997 0.073 2 0 "[ . 1 . 2]"
1 6 THR 5.453 0.233 6 0 "[ . 1 . 2]"
1 7 GLY 1.766 0.165 14 0 "[ . 1 . 2]"
1 8 LEU 1.696 0.114 2 0 "[ . 1 . 2]"
1 9 PRO 7.177 0.213 9 0 "[ . 1 . 2]"
1 10 ALA 0.476 0.112 15 0 "[ . 1 . 2]"
1 11 GLY 1.494 0.157 15 0 "[ . 1 . 2]"
1 12 TRP 2.609 0.157 15 0 "[ . 1 . 2]"
1 13 GLU 0.563 0.098 4 0 "[ . 1 . 2]"
1 14 VAL 0.061 0.061 5 0 "[ . 1 . 2]"
1 15 ARG 0.764 0.101 5 0 "[ . 1 . 2]"
1 16 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASN 0.713 0.296 9 0 "[ . 1 . 2]"
1 19 SER 1.272 0.296 9 0 "[ . 1 . 2]"
1 20 LYS 0.668 0.097 17 0 "[ . 1 . 2]"
1 21 ASN 0.007 0.007 19 0 "[ . 1 . 2]"
1 22 LEU 0.184 0.063 7 0 "[ . 1 . 2]"
1 23 PRO 0.082 0.063 7 0 "[ . 1 . 2]"
1 24 TYR 0.783 0.101 5 0 "[ . 1 . 2]"
1 25 TYR 0.061 0.061 5 0 "[ . 1 . 2]"
1 26 PHE 2.098 0.112 9 0 "[ . 1 . 2]"
1 27 ASN 0.010 0.010 13 0 "[ . 1 . 2]"
1 28 PRO 2.454 0.140 13 0 "[ . 1 . 2]"
1 29 ALA 1.343 0.140 13 0 "[ . 1 . 2]"
1 30 THR 0.261 0.066 3 0 "[ . 1 . 2]"
1 31 ARG 1.308 0.277 16 0 "[ . 1 . 2]"
1 32 GLU 1.919 0.113 14 0 "[ . 1 . 2]"
1 33 SER 0.299 0.112 9 0 "[ . 1 . 2]"
1 34 ARG 4.693 0.160 14 0 "[ . 1 . 2]"
1 35 TRP 2.328 0.122 18 0 "[ . 1 . 2]"
1 36 GLU 0.066 0.045 15 0 "[ . 1 . 2]"
1 38 PRO 3.598 0.114 2 0 "[ . 1 . 2]"
1 39 ALA 0.012 0.012 14 0 "[ . 1 . 2]"
1 40 ASP 0.016 0.012 14 0 "[ . 1 . 2]"
1 41 THR 4.656 0.213 9 0 "[ . 1 . 2]"
1 42 ASP 1.908 0.196 15 0 "[ . 1 . 2]"
1 43 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLU 0.259 0.092 15 0 "[ . 1 . 2]"
1 45 THR 5.834 0.196 15 0 "[ . 1 . 2]"
1 46 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LYS 0.947 0.121 17 0 "[ . 1 . 2]"
1 48 MET 2.007 0.175 11 0 "[ . 1 . 2]"
1 49 TYR 4.673 0.233 6 0 "[ . 1 . 2]"
1 50 MET 0.630 0.121 17 0 "[ . 1 . 2]"
1 51 ALA 0.085 0.022 15 0 "[ . 1 . 2]"
1 52 THR 0.024 0.019 6 0 "[ . 1 . 2]"
1 53 TYR 0.778 0.091 12 0 "[ . 1 . 2]"
1 54 HIS 0.222 0.066 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 MET H 1 3 MET QG . . 4.570 2.828 2.014 4.160 . 0 0 "[ . 1 . 2]" 1
2 1 3 MET HA 1 4 VAL H . . 2.990 2.363 2.122 3.059 0.069 18 0 "[ . 1 . 2]" 1
3 1 4 VAL HA 1 6 THR MG . . 5.230 5.111 4.798 5.315 0.085 20 0 "[ . 1 . 2]" 1
4 1 4 VAL HB 1 6 THR HA . . 5.500 5.383 4.776 5.603 0.103 7 0 "[ . 1 . 2]" 1
5 1 4 VAL HB 1 6 THR MG . . 4.240 3.384 2.934 3.884 . 0 0 "[ . 1 . 2]" 1
6 1 4 VAL QG 1 5 ASN H . . 3.730 3.062 2.033 3.529 . 0 0 "[ . 1 . 2]" 1
7 1 5 ASN H 1 5 ASN HB2 . . 3.720 2.592 2.367 3.606 . 0 0 "[ . 1 . 2]" 1
8 1 5 ASN H 1 5 ASN QB . . 3.240 2.477 2.337 2.841 . 0 0 "[ . 1 . 2]" 1
9 1 5 ASN H 1 5 ASN HB3 . . 3.720 3.529 2.656 3.745 0.025 5 0 "[ . 1 . 2]" 1
10 1 5 ASN H 1 6 THR H . . 4.680 4.533 4.283 4.672 . 0 0 "[ . 1 . 2]" 1
11 1 5 ASN QB 1 6 THR MG . . 4.710 4.562 4.311 4.749 0.039 14 0 "[ . 1 . 2]" 1
12 1 5 ASN QB 1 7 GLY H . . 5.240 5.143 4.823 5.310 0.070 6 0 "[ . 1 . 2]" 1
13 1 5 ASN QB 1 45 THR MG . . 3.300 2.985 2.529 3.332 0.032 15 0 "[ . 1 . 2]" 1
14 1 5 ASN HB2 1 6 THR MG . . 5.490 5.155 4.763 5.563 0.073 2 0 "[ . 1 . 2]" 1
15 1 5 ASN HB2 1 45 THR MG . . 4.110 3.967 2.712 4.180 0.070 15 0 "[ . 1 . 2]" 1
16 1 5 ASN HB3 1 6 THR MG . . 5.490 5.108 4.894 5.562 0.072 18 0 "[ . 1 . 2]" 1
17 1 5 ASN HB3 1 45 THR MG . . 4.110 3.153 2.575 4.071 . 0 0 "[ . 1 . 2]" 1
18 1 6 THR H 1 7 GLY HA2 . . 4.910 4.954 4.833 5.075 0.165 14 0 "[ . 1 . 2]" 1
19 1 6 THR H 1 45 THR MG . . 4.590 3.826 2.953 4.461 . 0 0 "[ . 1 . 2]" 1
20 1 6 THR HA 1 6 THR MG . . 2.890 2.257 2.187 2.312 . 0 0 "[ . 1 . 2]" 1
21 1 6 THR HA 1 45 THR MG . . 3.870 3.614 3.200 3.873 0.003 15 0 "[ . 1 . 2]" 1
22 1 6 THR HA 1 46 LEU QD . . 3.960 2.157 2.072 2.255 . 0 0 "[ . 1 . 2]" 1
23 1 6 THR HA 1 49 TYR QD . . 3.670 3.640 3.452 3.746 0.076 20 0 "[ . 1 . 2]" 1
24 1 6 THR HA 1 49 TYR QE . . 4.520 4.680 4.629 4.753 0.233 6 0 "[ . 1 . 2]" 1
25 1 6 THR HB 1 8 LEU MD2 . . 4.870 4.274 4.034 4.513 . 0 0 "[ . 1 . 2]" 1
26 1 6 THR HB 1 8 LEU HG . . 3.810 2.698 2.360 3.089 . 0 0 "[ . 1 . 2]" 1
27 1 6 THR HB 1 46 LEU QD . . 4.260 2.226 2.068 2.723 . 0 0 "[ . 1 . 2]" 1
28 1 6 THR HB 1 49 TYR QD . . 4.240 4.122 3.915 4.260 0.020 4 0 "[ . 1 . 2]" 1
29 1 6 THR HB 1 49 TYR QE . . 4.390 4.197 3.874 4.406 0.016 1 0 "[ . 1 . 2]" 1
30 1 6 THR MG 1 8 LEU HB2 . . 4.620 3.374 2.946 3.766 . 0 0 "[ . 1 . 2]" 1
31 1 6 THR MG 1 8 LEU HB3 . . 5.500 4.646 4.323 4.968 . 0 0 "[ . 1 . 2]" 1
32 1 6 THR MG 1 8 LEU HG . . 4.440 3.589 3.328 3.931 . 0 0 "[ . 1 . 2]" 1
33 1 6 THR MG 1 46 LEU QD . . 4.620 2.695 2.637 2.831 . 0 0 "[ . 1 . 2]" 1
34 1 6 THR MG 1 49 TYR QB . . 4.500 3.168 2.981 3.327 . 0 0 "[ . 1 . 2]" 1
35 1 6 THR MG 1 49 TYR QD . . 3.460 2.849 2.772 2.944 . 0 0 "[ . 1 . 2]" 1
36 1 6 THR MG 1 49 TYR QE . . 3.290 2.745 2.692 2.849 . 0 0 "[ . 1 . 2]" 1
37 1 7 GLY H 1 45 THR HA . . 5.500 5.188 4.456 5.616 0.116 14 0 "[ . 1 . 2]" 1
38 1 7 GLY HA2 1 42 ASP HB2 . . 4.240 3.241 2.374 3.789 . 0 0 "[ . 1 . 2]" 1
39 1 7 GLY HA2 1 42 ASP QB . . 3.700 2.396 2.037 2.746 . 0 0 "[ . 1 . 2]" 1
40 1 7 GLY HA2 1 42 ASP HB3 . . 4.240 2.617 2.100 3.716 . 0 0 "[ . 1 . 2]" 1
41 1 7 GLY HA2 1 45 THR MG . . 3.580 3.160 2.848 3.592 0.012 20 0 "[ . 1 . 2]" 1
42 1 7 GLY HA2 1 46 LEU MD1 . . 5.500 4.179 3.617 5.456 . 0 0 "[ . 1 . 2]" 1
43 1 7 GLY HA2 1 46 LEU QD . . 4.600 3.556 3.097 4.114 . 0 0 "[ . 1 . 2]" 1
44 1 7 GLY HA2 1 46 LEU MD2 . . 5.500 3.961 3.276 4.556 . 0 0 "[ . 1 . 2]" 1
45 1 7 GLY HA3 1 42 ASP H . . 4.280 3.007 2.562 3.620 . 0 0 "[ . 1 . 2]" 1
46 1 7 GLY HA3 1 42 ASP HB2 . . 4.610 3.328 2.038 4.057 . 0 0 "[ . 1 . 2]" 1
47 1 7 GLY HA3 1 42 ASP QB . . 4.040 2.110 1.933 2.487 . 0 0 "[ . 1 . 2]" 1
48 1 7 GLY HA3 1 42 ASP HB3 . . 4.610 2.260 1.943 3.390 . 0 0 "[ . 1 . 2]" 1
49 1 7 GLY HA3 1 45 THR HB . . 3.990 2.468 2.042 2.948 . 0 0 "[ . 1 . 2]" 1
50 1 7 GLY HA3 1 45 THR MG . . 3.830 3.506 3.180 3.873 0.043 17 0 "[ . 1 . 2]" 1
51 1 7 GLY HA3 1 46 LEU H . . 4.620 3.746 2.985 4.414 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLY HA3 1 46 LEU MD1 . . 4.930 3.307 2.902 4.080 . 0 0 "[ . 1 . 2]" 1
53 1 7 GLY HA3 1 46 LEU QD . . 4.290 2.695 1.868 3.284 . 0 0 "[ . 1 . 2]" 1
54 1 7 GLY HA3 1 46 LEU MD2 . . 4.930 2.925 1.885 3.634 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU H 1 8 LEU HB2 . . 3.590 2.273 2.222 2.354 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU H 1 8 LEU HB3 . . 3.990 3.549 3.513 3.576 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU H 1 8 LEU MD2 . . 4.350 4.129 3.929 4.365 0.015 2 0 "[ . 1 . 2]" 1
58 1 8 LEU H 1 46 LEU QD . . 4.960 2.649 2.158 3.178 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU HA 1 8 LEU MD2 . . 3.520 2.104 2.071 2.155 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU HA 1 8 LEU HG . . 4.110 2.617 2.451 2.783 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU HA 1 9 PRO HD3 . . 3.970 2.565 2.388 2.813 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU HA 1 41 THR HA . . 4.050 3.726 3.126 4.095 0.045 3 0 "[ . 1 . 2]" 1
63 1 8 LEU HA 1 41 THR HB . . 3.980 3.761 3.101 4.032 0.052 14 0 "[ . 1 . 2]" 1
64 1 8 LEU HA 1 41 THR MG . . 4.400 4.007 3.875 4.133 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU HA 1 46 LEU MD1 . . 5.430 3.245 2.786 4.291 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU HA 1 46 LEU QD . . 4.450 2.832 2.573 3.662 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU HA 1 46 LEU MD2 . . 5.430 3.223 2.717 4.247 . 0 0 "[ . 1 . 2]" 1
68 1 8 LEU HB2 1 8 LEU MD2 . . 3.560 3.273 3.246 3.300 . 0 0 "[ . 1 . 2]" 1
69 1 8 LEU HB2 1 9 PRO HD2 . . 4.520 3.863 3.704 4.032 . 0 0 "[ . 1 . 2]" 1
70 1 8 LEU HB2 1 12 TRP HB3 . . 4.150 3.112 2.499 4.198 0.048 14 0 "[ . 1 . 2]" 1
71 1 8 LEU HB3 1 8 LEU MD1 . . 3.510 2.488 2.440 2.528 . 0 0 "[ . 1 . 2]" 1
72 1 8 LEU HB3 1 9 PRO HD2 . . 4.600 2.244 2.093 2.442 . 0 0 "[ . 1 . 2]" 1
73 1 8 LEU HB3 1 9 PRO HD3 . . 3.900 3.579 3.473 3.716 . 0 0 "[ . 1 . 2]" 1
74 1 8 LEU HB3 1 12 TRP HB2 . . 4.170 3.171 2.734 3.636 . 0 0 "[ . 1 . 2]" 1
75 1 8 LEU HB3 1 12 TRP HB3 . . 4.130 2.611 2.270 3.008 . 0 0 "[ . 1 . 2]" 1
76 1 8 LEU MD1 1 12 TRP HB2 . . 3.800 3.010 2.550 3.492 . 0 0 "[ . 1 . 2]" 1
77 1 8 LEU MD1 1 12 TRP HB3 . . 3.990 3.685 3.251 3.999 0.009 5 0 "[ . 1 . 2]" 1
78 1 8 LEU MD2 1 9 PRO HB3 . . 5.210 4.940 4.692 5.222 0.012 20 0 "[ . 1 . 2]" 1
79 1 8 LEU MD2 1 9 PRO HD2 . . 3.610 2.198 2.024 2.441 . 0 0 "[ . 1 . 2]" 1
80 1 8 LEU MD2 1 9 PRO HD3 . . 3.650 2.620 2.485 2.775 . 0 0 "[ . 1 . 2]" 1
81 1 8 LEU MD2 1 12 TRP HB2 . . 4.970 4.489 3.785 5.007 0.037 15 0 "[ . 1 . 2]" 1
82 1 8 LEU MD2 1 12 TRP HB3 . . 4.750 4.303 3.724 4.721 . 0 0 "[ . 1 . 2]" 1
83 1 8 LEU MD2 1 34 ARG HD2 . . 5.300 5.010 4.414 5.336 0.036 14 0 "[ . 1 . 2]" 1
84 1 8 LEU MD2 1 38 PRO HB3 . . 5.400 5.293 4.902 5.447 0.047 14 0 "[ . 1 . 2]" 1
85 1 8 LEU MD2 1 38 PRO HD2 . . 3.320 2.587 2.342 2.852 . 0 0 "[ . 1 . 2]" 1
86 1 8 LEU MD2 1 38 PRO HD3 . . 3.570 3.091 2.613 3.525 . 0 0 "[ . 1 . 2]" 1
87 1 8 LEU MD2 1 38 PRO HG3 . . 3.820 3.829 3.626 3.934 0.114 2 0 "[ . 1 . 2]" 1
88 1 8 LEU MD2 1 41 THR H . . 5.500 5.455 5.158 5.552 0.052 19 0 "[ . 1 . 2]" 1
89 1 8 LEU MD2 1 41 THR HA . . 4.860 4.601 4.234 4.841 . 0 0 "[ . 1 . 2]" 1
90 1 8 LEU MD2 1 49 TYR QD . . 5.500 5.005 4.637 5.509 0.009 1 0 "[ . 1 . 2]" 1
91 1 8 LEU HG 1 9 PRO HD3 . . 4.750 4.705 4.600 4.794 0.044 6 0 "[ . 1 . 2]" 1
92 1 8 LEU HG 1 46 LEU QD . . 3.630 2.036 1.954 2.221 . 0 0 "[ . 1 . 2]" 1
93 1 9 PRO HA 1 10 ALA H . . 3.030 2.749 2.331 3.142 0.112 15 0 "[ . 1 . 2]" 1
94 1 9 PRO HB2 1 10 ALA H . . 3.970 2.274 1.835 3.063 . 0 0 "[ . 1 . 2]" 1
95 1 9 PRO HB2 1 38 PRO HG2 . . 5.200 4.754 4.363 5.089 . 0 0 "[ . 1 . 2]" 1
96 1 9 PRO HB2 1 40 ASP QB . . 4.600 3.769 2.971 4.267 . 0 0 "[ . 1 . 2]" 1
97 1 9 PRO HB2 1 41 THR HB . . 5.500 5.627 5.564 5.713 0.213 9 0 "[ . 1 . 2]" 1
98 1 9 PRO HB3 1 10 ALA H . . 3.940 3.568 3.425 3.871 . 0 0 "[ . 1 . 2]" 1
99 1 9 PRO HB3 1 38 PRO HG2 . . 4.660 3.562 3.076 4.014 . 0 0 "[ . 1 . 2]" 1
100 1 9 PRO HB3 1 38 PRO HG3 . . 5.010 4.072 3.650 4.372 . 0 0 "[ . 1 . 2]" 1
101 1 9 PRO HB3 1 40 ASP QB . . 4.520 2.949 2.277 3.541 . 0 0 "[ . 1 . 2]" 1
102 1 9 PRO HB3 1 41 THR HA . . 4.890 3.373 2.801 3.724 . 0 0 "[ . 1 . 2]" 1
103 1 9 PRO HB3 1 41 THR HB . . 4.420 4.026 3.910 4.198 . 0 0 "[ . 1 . 2]" 1
104 1 9 PRO HD2 1 34 ARG QB . . 4.660 4.432 4.048 4.714 0.054 9 0 "[ . 1 . 2]" 1
105 1 9 PRO HD2 1 34 ARG HG2 . . 3.680 3.669 3.292 3.840 0.160 14 0 "[ . 1 . 2]" 1
106 1 9 PRO HD2 1 38 PRO HG3 . . 4.500 3.591 3.291 3.816 . 0 0 "[ . 1 . 2]" 1
107 1 9 PRO HD2 1 41 THR MG . . 5.140 5.176 5.145 5.219 0.079 2 0 "[ . 1 . 2]" 1
108 1 9 PRO HD3 1 12 TRP HB3 . . 5.500 5.338 4.745 5.584 0.084 7 0 "[ . 1 . 2]" 1
109 1 9 PRO HD3 1 34 ARG HD2 . . 5.500 5.516 5.251 5.640 0.140 10 0 "[ . 1 . 2]" 1
110 1 9 PRO HD3 1 38 PRO HB2 . . 5.070 5.000 4.765 5.101 0.031 8 0 "[ . 1 . 2]" 1
111 1 9 PRO HD3 1 38 PRO HB3 . . 5.200 5.252 5.200 5.305 0.105 16 0 "[ . 1 . 2]" 1
112 1 9 PRO HD3 1 38 PRO HD2 . . 4.590 2.966 2.504 3.266 . 0 0 "[ . 1 . 2]" 1
113 1 9 PRO HD3 1 38 PRO HG2 . . 3.870 2.737 2.534 2.891 . 0 0 "[ . 1 . 2]" 1
114 1 9 PRO HD3 1 38 PRO HG3 . . 4.070 3.073 2.963 3.195 . 0 0 "[ . 1 . 2]" 1
115 1 9 PRO HD3 1 41 THR HA . . 4.050 3.227 2.823 3.704 . 0 0 "[ . 1 . 2]" 1
116 1 9 PRO HD3 1 41 THR HB . . 3.420 2.630 2.245 2.920 . 0 0 "[ . 1 . 2]" 1
117 1 9 PRO HD3 1 41 THR MG . . 4.420 4.033 3.964 4.121 . 0 0 "[ . 1 . 2]" 1
118 1 9 PRO HG3 1 38 PRO HB2 . . 4.420 4.069 3.615 4.403 . 0 0 "[ . 1 . 2]" 1
119 1 9 PRO HG3 1 40 ASP QB . . 4.260 3.768 2.816 4.263 0.003 9 0 "[ . 1 . 2]" 1
120 1 9 PRO HG3 1 41 THR HA . . 5.090 4.801 4.399 5.109 0.019 14 0 "[ . 1 . 2]" 1
121 1 10 ALA H 1 11 GLY H . . 4.360 2.967 2.545 3.391 . 0 0 "[ . 1 . 2]" 1
122 1 10 ALA MB 1 11 GLY HA2 . . 4.540 4.253 3.979 4.573 0.033 19 0 "[ . 1 . 2]" 1
123 1 10 ALA MB 1 11 GLY HA3 . . 4.540 4.402 4.125 4.579 0.039 19 0 "[ . 1 . 2]" 1
124 1 11 GLY H 1 12 TRP H . . 3.620 3.651 3.430 3.777 0.157 15 0 "[ . 1 . 2]" 1
125 1 12 TRP H 1 12 TRP HB2 . . 3.820 3.798 3.682 3.927 0.107 9 0 "[ . 1 . 2]" 1
126 1 12 TRP H 1 12 TRP HB3 . . 3.530 2.955 2.783 3.210 . 0 0 "[ . 1 . 2]" 1
127 1 12 TRP H 1 12 TRP HD1 . . 3.920 2.673 1.938 3.963 0.043 1 0 "[ . 1 . 2]" 1
128 1 12 TRP HA 1 13 GLU H . . 3.430 2.868 2.073 3.515 0.085 15 0 "[ . 1 . 2]" 1
129 1 12 TRP HB3 1 13 GLU H . . 4.960 4.191 3.720 4.527 . 0 0 "[ . 1 . 2]" 1
130 1 13 GLU HA 1 14 VAL H . . 3.270 2.332 2.203 2.595 . 0 0 "[ . 1 . 2]" 1
131 1 13 GLU HB2 1 26 PHE HB3 . . 4.540 3.794 2.130 4.544 0.004 6 0 "[ . 1 . 2]" 1
132 1 13 GLU HB3 1 15 ARG QG . . 4.100 3.834 3.226 4.114 0.014 4 0 "[ . 1 . 2]" 1
133 1 13 GLU HB3 1 26 PHE HB2 . . 4.520 4.236 3.784 4.618 0.098 4 0 "[ . 1 . 2]" 1
134 1 13 GLU HB3 1 26 PHE HB3 . . 4.280 2.606 2.220 3.217 . 0 0 "[ . 1 . 2]" 1
135 1 14 VAL H 1 14 VAL QG . . 3.730 2.267 2.034 2.652 . 0 0 "[ . 1 . 2]" 1
136 1 14 VAL HA 1 14 VAL MG1 . . 3.670 2.725 2.258 3.288 . 0 0 "[ . 1 . 2]" 1
137 1 14 VAL HA 1 14 VAL MG2 . . 3.670 2.473 2.188 3.262 . 0 0 "[ . 1 . 2]" 1
138 1 14 VAL HA 1 15 ARG H . . 3.110 2.129 2.048 2.214 . 0 0 "[ . 1 . 2]" 1
139 1 14 VAL QG 1 15 ARG H . . 4.080 2.654 2.265 3.551 . 0 0 "[ . 1 . 2]" 1
140 1 14 VAL QG 1 15 ARG HA . . 4.680 3.582 3.340 4.090 . 0 0 "[ . 1 . 2]" 1
141 1 14 VAL QG 1 23 PRO QB . . 3.870 2.144 1.984 3.487 . 0 0 "[ . 1 . 2]" 1
142 1 14 VAL QG 1 25 TYR HA . . 4.630 3.550 2.926 3.911 . 0 0 "[ . 1 . 2]" 1
143 1 14 VAL MG1 1 25 TYR HA . . 5.400 4.438 2.945 5.382 . 0 0 "[ . 1 . 2]" 1
144 1 14 VAL MG2 1 25 TYR HA . . 5.400 3.956 2.970 5.461 0.061 5 0 "[ . 1 . 2]" 1
145 1 15 ARG H 1 15 ARG HB2 . . 4.160 2.553 2.451 2.659 . 0 0 "[ . 1 . 2]" 1
146 1 15 ARG H 1 15 ARG HB3 . . 4.160 3.734 3.643 3.813 . 0 0 "[ . 1 . 2]" 1
147 1 15 ARG H 1 24 TYR H . . 3.980 3.063 2.800 3.397 . 0 0 "[ . 1 . 2]" 1
148 1 15 ARG H 1 25 TYR HA . . 4.590 3.284 2.922 3.624 . 0 0 "[ . 1 . 2]" 1
149 1 15 ARG HA 1 15 ARG HD2 . . 4.510 3.719 2.119 4.230 . 0 0 "[ . 1 . 2]" 1
150 1 15 ARG HA 1 15 ARG QD . . 3.920 2.730 2.087 3.451 . 0 0 "[ . 1 . 2]" 1
151 1 15 ARG HA 1 15 ARG HD3 . . 4.510 2.901 2.114 3.710 . 0 0 "[ . 1 . 2]" 1
152 1 15 ARG HA 1 15 ARG HG2 . . 4.160 2.999 2.712 3.179 . 0 0 "[ . 1 . 2]" 1
153 1 15 ARG HA 1 15 ARG QG . . 3.600 2.897 2.653 3.048 . 0 0 "[ . 1 . 2]" 1
154 1 15 ARG HA 1 15 ARG HG3 . . 4.160 3.842 3.748 3.939 . 0 0 "[ . 1 . 2]" 1
155 1 15 ARG HA 1 16 HIS H . . 3.240 2.227 2.065 2.597 . 0 0 "[ . 1 . 2]" 1
156 1 15 ARG HA 1 24 TYR H . . 5.200 4.874 4.672 5.055 . 0 0 "[ . 1 . 2]" 1
157 1 15 ARG QB 1 15 ARG QD . . 3.060 2.344 2.161 2.835 . 0 0 "[ . 1 . 2]" 1
158 1 15 ARG QB 1 24 TYR QD . . 4.250 3.226 2.966 3.405 . 0 0 "[ . 1 . 2]" 1
159 1 15 ARG QB 1 26 PHE HB2 . . 4.190 3.415 2.551 3.921 . 0 0 "[ . 1 . 2]" 1
160 1 15 ARG QB 1 26 PHE HB3 . . 5.160 4.385 3.422 4.737 . 0 0 "[ . 1 . 2]" 1
161 1 15 ARG HB2 1 24 TYR QD . . 4.850 3.358 3.024 3.564 . 0 0 "[ . 1 . 2]" 1
162 1 15 ARG HB2 1 24 TYR QE . . 4.250 3.035 2.514 3.258 . 0 0 "[ . 1 . 2]" 1
163 1 15 ARG HB2 1 26 PHE HB2 . . 4.800 3.535 2.594 4.159 . 0 0 "[ . 1 . 2]" 1
164 1 15 ARG HB3 1 24 TYR QD . . 4.850 4.203 3.729 4.608 . 0 0 "[ . 1 . 2]" 1
165 1 15 ARG HB3 1 24 TYR QE . . 4.250 3.088 2.532 3.533 . 0 0 "[ . 1 . 2]" 1
166 1 15 ARG HB3 1 26 PHE HB2 . . 4.800 4.563 3.766 4.846 0.046 3 0 "[ . 1 . 2]" 1
167 1 15 ARG QD 1 24 TYR QE . . 4.540 4.169 3.573 4.507 . 0 0 "[ . 1 . 2]" 1
168 1 15 ARG QD 1 26 PHE QD . . 4.970 4.586 3.914 5.008 0.038 20 0 "[ . 1 . 2]" 1
169 1 15 ARG HD2 1 24 TYR QE . . 5.150 4.659 3.951 5.230 0.080 6 0 "[ . 1 . 2]" 1
170 1 15 ARG HD3 1 24 TYR QE . . 5.150 4.846 3.831 5.251 0.101 5 0 "[ . 1 . 2]" 1
171 1 15 ARG QG 1 26 PHE HA . . 5.080 4.396 3.886 4.853 . 0 0 "[ . 1 . 2]" 1
172 1 15 ARG QG 1 26 PHE HB2 . . 4.010 2.313 2.102 2.689 . 0 0 "[ . 1 . 2]" 1
173 1 15 ARG HG2 1 24 TYR QE . . 4.720 4.289 3.893 4.749 0.029 13 0 "[ . 1 . 2]" 1
174 1 15 ARG HG2 1 26 PHE HB3 . . 4.160 3.064 2.854 3.373 . 0 0 "[ . 1 . 2]" 1
175 1 15 ARG HG3 1 24 TYR QE . . 4.720 3.006 2.411 3.600 . 0 0 "[ . 1 . 2]" 1
176 1 15 ARG HG3 1 26 PHE HB3 . . 4.160 3.297 2.497 3.935 . 0 0 "[ . 1 . 2]" 1
177 1 17 SER H 1 17 SER QB . . 3.590 2.742 2.198 3.308 . 0 0 "[ . 1 . 2]" 1
178 1 17 SER HA 1 18 ASN H . . 3.250 2.332 2.127 2.634 . 0 0 "[ . 1 . 2]" 1
179 1 18 ASN H 1 19 SER H . . 3.690 2.914 1.994 3.986 0.296 9 0 "[ . 1 . 2]" 1
180 1 19 SER H 1 20 LYS H . . 3.630 2.564 1.972 2.922 . 0 0 "[ . 1 . 2]" 1
181 1 19 SER H 1 20 LYS HA . . 5.320 5.218 4.782 5.417 0.097 17 0 "[ . 1 . 2]" 1
182 1 19 SER QB 1 20 LYS H . . 4.090 3.166 2.715 3.930 . 0 0 "[ . 1 . 2]" 1
183 1 19 SER QB 1 20 LYS QB . . 4.330 4.109 3.571 4.420 0.090 1 0 "[ . 1 . 2]" 1
184 1 20 LYS H 1 20 LYS QB . . 3.650 2.572 2.109 3.319 . 0 0 "[ . 1 . 2]" 1
185 1 20 LYS QB 1 21 ASN H . . 3.920 2.958 2.392 3.914 . 0 0 "[ . 1 . 2]" 1
186 1 20 LYS QB 1 22 LEU H . . 3.990 3.283 2.176 4.031 0.041 8 0 "[ . 1 . 2]" 1
187 1 20 LYS HB2 1 21 ASN H . . 4.490 3.871 2.458 4.497 0.007 19 0 "[ . 1 . 2]" 1
188 1 20 LYS HB3 1 21 ASN H . . 4.490 3.203 2.429 4.305 . 0 0 "[ . 1 . 2]" 1
189 1 21 ASN H 1 22 LEU H . . 3.750 2.778 1.903 3.559 . 0 0 "[ . 1 . 2]" 1
190 1 22 LEU H 1 22 LEU QB . . 3.530 2.503 2.095 3.254 . 0 0 "[ . 1 . 2]" 1
191 1 22 LEU QB 1 22 LEU QD . . 2.630 2.030 1.942 2.104 . 0 0 "[ . 1 . 2]" 1
192 1 22 LEU QB 1 23 PRO QD . . 4.170 2.686 2.032 3.693 . 0 0 "[ . 1 . 2]" 1
193 1 22 LEU HB2 1 22 LEU MD1 . . 3.400 2.856 2.288 3.265 . 0 0 "[ . 1 . 2]" 1
194 1 22 LEU HB2 1 22 LEU MD2 . . 3.400 2.592 2.351 3.280 . 0 0 "[ . 1 . 2]" 1
195 1 22 LEU HB3 1 22 LEU MD1 . . 3.400 2.598 2.346 3.255 . 0 0 "[ . 1 . 2]" 1
196 1 22 LEU HB3 1 22 LEU MD2 . . 3.400 2.856 2.269 3.266 . 0 0 "[ . 1 . 2]" 1
197 1 22 LEU QD 1 23 PRO QD . . 3.210 2.395 1.909 3.163 . 0 0 "[ . 1 . 2]" 1
198 1 22 LEU MD1 1 23 PRO HD2 . . 5.030 2.742 2.031 4.051 . 0 0 "[ . 1 . 2]" 1
199 1 22 LEU MD1 1 23 PRO HD3 . . 5.030 3.777 2.725 5.042 0.012 16 0 "[ . 1 . 2]" 1
200 1 22 LEU MD2 1 23 PRO HD2 . . 5.030 3.386 2.136 4.303 . 0 0 "[ . 1 . 2]" 1
201 1 22 LEU MD2 1 23 PRO HD3 . . 5.030 4.269 3.145 5.093 0.063 7 0 "[ . 1 . 2]" 1
202 1 23 PRO HA 1 24 TYR H . . 3.130 2.349 2.129 2.579 . 0 0 "[ . 1 . 2]" 1
203 1 23 PRO QB 1 24 TYR H . . 3.700 2.621 2.214 3.283 . 0 0 "[ . 1 . 2]" 1
204 1 23 PRO HB2 1 24 TYR H . . 4.220 2.702 2.240 3.495 . 0 0 "[ . 1 . 2]" 1
205 1 23 PRO HB3 1 24 TYR H . . 4.220 3.590 3.449 3.986 . 0 0 "[ . 1 . 2]" 1
206 1 24 TYR H 1 24 TYR QD . . 4.160 2.832 2.341 3.274 . 0 0 "[ . 1 . 2]" 1
207 1 24 TYR QB 1 25 TYR H . . 3.520 2.755 2.501 3.044 . 0 0 "[ . 1 . 2]" 1
208 1 24 TYR QB 1 34 ARG H . . 5.290 4.224 3.521 4.960 . 0 0 "[ . 1 . 2]" 1
209 1 24 TYR QD 1 25 TYR H . . 4.280 3.590 2.982 4.133 . 0 0 "[ . 1 . 2]" 1
210 1 24 TYR QD 1 26 PHE HB2 . . 4.540 3.575 2.773 4.355 . 0 0 "[ . 1 . 2]" 1
211 1 24 TYR QD 1 26 PHE HB3 . . 5.490 5.004 4.442 5.412 . 0 0 "[ . 1 . 2]" 1
212 1 24 TYR QD 1 33 SER QB . . 3.440 2.335 1.991 2.954 . 0 0 "[ . 1 . 2]" 1
213 1 24 TYR QE 1 26 PHE HB2 . . 3.870 2.778 2.319 3.077 . 0 0 "[ . 1 . 2]" 1
214 1 24 TYR QE 1 26 PHE HB3 . . 4.640 4.458 4.004 4.738 0.098 4 0 "[ . 1 . 2]" 1
215 1 24 TYR QE 1 33 SER QB . . 4.230 3.331 2.365 3.968 . 0 0 "[ . 1 . 2]" 1
216 1 25 TYR H 1 25 TYR QD . . 4.250 3.007 2.588 3.394 . 0 0 "[ . 1 . 2]" 1
217 1 25 TYR H 1 34 ARG H . . 4.220 3.324 2.884 3.967 . 0 0 "[ . 1 . 2]" 1
218 1 25 TYR HA 1 25 TYR QD . . 4.550 2.516 2.263 2.833 . 0 0 "[ . 1 . 2]" 1
219 1 25 TYR HA 1 26 PHE H . . 3.370 2.183 2.118 2.294 . 0 0 "[ . 1 . 2]" 1
220 1 25 TYR QB 1 34 ARG QB . . 4.210 2.180 2.070 2.289 . 0 0 "[ . 1 . 2]" 1
221 1 25 TYR QD 1 34 ARG QB . . 4.610 2.944 2.269 3.498 . 0 0 "[ . 1 . 2]" 1
222 1 26 PHE H 1 26 PHE HB2 . . 4.130 2.696 2.460 3.079 . 0 0 "[ . 1 . 2]" 1
223 1 26 PHE HA 1 26 PHE QD . . 3.430 2.700 2.352 3.096 . 0 0 "[ . 1 . 2]" 1
224 1 26 PHE HA 1 27 ASN H . . 3.260 2.216 2.158 2.300 . 0 0 "[ . 1 . 2]" 1
225 1 26 PHE HA 1 33 SER QB . . 3.360 2.888 2.055 3.405 0.045 12 0 "[ . 1 . 2]" 1
226 1 26 PHE HB2 1 33 SER QB . . 4.440 4.166 3.675 4.461 0.021 2 0 "[ . 1 . 2]" 1
227 1 26 PHE HB3 1 27 ASN H . . 4.820 4.129 3.912 4.329 . 0 0 "[ . 1 . 2]" 1
228 1 26 PHE QD 1 28 PRO HA . . 3.480 3.405 2.903 3.586 0.106 2 0 "[ . 1 . 2]" 1
229 1 26 PHE QD 1 28 PRO HB3 . . 3.900 3.528 3.091 3.958 0.058 14 0 "[ . 1 . 2]" 1
230 1 26 PHE QD 1 28 PRO HD2 . . 4.720 4.665 4.301 4.772 0.052 8 0 "[ . 1 . 2]" 1
231 1 26 PHE QD 1 28 PRO QD . . 4.030 3.097 2.633 3.417 . 0 0 "[ . 1 . 2]" 1
232 1 26 PHE QD 1 28 PRO HD3 . . 4.720 3.145 2.657 3.502 . 0 0 "[ . 1 . 2]" 1
233 1 26 PHE QD 1 33 SER QB . . 3.590 3.306 2.380 3.702 0.112 9 0 "[ . 1 . 2]" 1
234 1 27 ASN H 1 27 ASN QB . . 3.590 2.360 2.262 2.451 . 0 0 "[ . 1 . 2]" 1
235 1 27 ASN QB 1 28 PRO QD . . 4.720 3.709 3.327 3.956 . 0 0 "[ . 1 . 2]" 1
236 1 27 ASN QB 1 30 THR H . . 4.630 3.387 2.774 4.278 . 0 0 "[ . 1 . 2]" 1
237 1 27 ASN QB 1 30 THR HB . . 4.740 3.692 2.270 4.750 0.010 13 0 "[ . 1 . 2]" 1
238 1 27 ASN QB 1 32 GLU QB . . 3.560 2.597 2.274 3.271 . 0 0 "[ . 1 . 2]" 1
239 1 28 PRO HB3 1 29 ALA H . . 4.400 4.300 4.072 4.419 0.019 2 0 "[ . 1 . 2]" 1
240 1 28 PRO HB3 1 29 ALA HA . . 5.500 5.532 5.094 5.640 0.140 13 0 "[ . 1 . 2]" 1
241 1 28 PRO QD 1 29 ALA H . . 3.930 2.816 2.575 3.338 . 0 0 "[ . 1 . 2]" 1
242 1 28 PRO QG 1 29 ALA H . . 4.230 2.703 2.195 4.178 . 0 0 "[ . 1 . 2]" 1
243 1 29 ALA H 1 30 THR H . . 3.430 2.643 2.314 3.203 . 0 0 "[ . 1 . 2]" 1
244 1 30 THR HB 1 32 GLU QB . . 4.500 3.541 2.931 4.103 . 0 0 "[ . 1 . 2]" 1
245 1 30 THR HB 1 32 GLU QG . . 5.340 5.059 4.388 5.406 0.066 3 0 "[ . 1 . 2]" 1
246 1 31 ARG H 1 32 GLU H . . 4.200 4.169 3.634 4.313 0.113 14 0 "[ . 1 . 2]" 1
247 1 31 ARG HA 1 31 ARG QG . . 3.000 2.549 2.296 3.277 0.277 16 0 "[ . 1 . 2]" 1
248 1 32 GLU H 1 32 GLU QB . . 3.540 2.818 2.553 2.913 . 0 0 "[ . 1 . 2]" 1
249 1 32 GLU H 1 32 GLU QG . . 4.970 4.371 4.028 4.461 . 0 0 "[ . 1 . 2]" 1
250 1 32 GLU HA 1 32 GLU HG2 . . 3.780 3.752 3.493 3.843 0.063 9 0 "[ . 1 . 2]" 1
251 1 32 GLU HA 1 32 GLU QG . . 3.210 2.936 2.499 3.198 . 0 0 "[ . 1 . 2]" 1
252 1 32 GLU HA 1 32 GLU HG3 . . 3.780 3.081 2.544 3.420 . 0 0 "[ . 1 . 2]" 1
253 1 32 GLU HB2 1 33 SER H . . 4.490 3.942 3.796 4.305 . 0 0 "[ . 1 . 2]" 1
254 1 32 GLU HB3 1 33 SER H . . 4.490 3.476 2.853 4.052 . 0 0 "[ . 1 . 2]" 1
255 1 32 GLU QG 1 33 SER H . . 4.200 2.110 1.716 2.432 . 0 0 "[ . 1 . 2]" 1
256 1 32 GLU QG 1 33 SER QB . . 4.940 4.643 4.310 4.865 . 0 0 "[ . 1 . 2]" 1
257 1 32 GLU HG2 1 35 TRP HZ2 . . 5.500 5.165 3.810 5.602 0.102 9 0 "[ . 1 . 2]" 1
258 1 32 GLU HG3 1 35 TRP HZ2 . . 5.500 4.505 3.103 5.539 0.039 9 0 "[ . 1 . 2]" 1
259 1 33 SER HA 1 34 ARG H . . 3.300 2.307 2.061 2.576 . 0 0 "[ . 1 . 2]" 1
260 1 34 ARG H 1 34 ARG HG3 . . 4.630 4.587 4.429 4.732 0.102 14 0 "[ . 1 . 2]" 1
261 1 34 ARG QB 1 35 TRP H . . 4.030 3.595 3.407 3.878 . 0 0 "[ . 1 . 2]" 1
262 1 34 ARG HD2 1 35 TRP HZ3 . . 3.870 3.576 3.127 3.901 0.031 7 0 "[ . 1 . 2]" 1
263 1 34 ARG HD2 1 38 PRO HA . . 4.620 4.304 3.698 4.714 0.094 14 0 "[ . 1 . 2]" 1
264 1 34 ARG HD2 1 38 PRO HB2 . . 4.800 3.761 3.199 4.404 . 0 0 "[ . 1 . 2]" 1
265 1 34 ARG HD2 1 38 PRO HB3 . . 4.620 2.324 2.090 2.772 . 0 0 "[ . 1 . 2]" 1
266 1 34 ARG HD2 1 38 PRO HG2 . . 4.950 4.238 3.886 4.496 . 0 0 "[ . 1 . 2]" 1
267 1 34 ARG HD2 1 38 PRO HG3 . . 4.390 2.684 2.370 2.942 . 0 0 "[ . 1 . 2]" 1
268 1 34 ARG HD3 1 35 TRP HE3 . . 3.970 3.287 2.689 3.977 0.007 1 0 "[ . 1 . 2]" 1
269 1 34 ARG HD3 1 35 TRP HZ2 . . 4.920 4.729 3.967 5.004 0.084 19 0 "[ . 1 . 2]" 1
270 1 34 ARG HD3 1 35 TRP HZ3 . . 4.240 2.868 2.495 3.192 . 0 0 "[ . 1 . 2]" 1
271 1 34 ARG HD3 1 38 PRO HB3 . . 4.990 3.701 2.794 4.285 . 0 0 "[ . 1 . 2]" 1
272 1 34 ARG HD3 1 38 PRO HD3 . . 4.450 4.344 3.902 4.544 0.094 1 0 "[ . 1 . 2]" 1
273 1 34 ARG HD3 1 38 PRO HG3 . . 4.860 4.236 3.771 4.534 . 0 0 "[ . 1 . 2]" 1
274 1 34 ARG HG2 1 38 PRO HB3 . . 4.600 3.911 3.253 4.416 . 0 0 "[ . 1 . 2]" 1
275 1 34 ARG HG2 1 38 PRO HD2 . . 4.530 4.074 3.584 4.421 . 0 0 "[ . 1 . 2]" 1
276 1 34 ARG HG2 1 38 PRO HD3 . . 4.460 2.781 2.398 3.237 . 0 0 "[ . 1 . 2]" 1
277 1 34 ARG HG2 1 38 PRO HG2 . . 4.640 4.362 3.930 4.677 0.037 18 0 "[ . 1 . 2]" 1
278 1 34 ARG HG2 1 38 PRO HG3 . . 3.890 2.706 2.252 3.110 . 0 0 "[ . 1 . 2]" 1
279 1 34 ARG HG3 1 35 TRP HE3 . . 3.870 3.899 3.532 3.992 0.122 18 0 "[ . 1 . 2]" 1
280 1 34 ARG HG3 1 36 GLU H . . 3.600 2.895 2.364 3.645 0.045 15 0 "[ . 1 . 2]" 1
281 1 35 TRP H 1 36 GLU H . . 3.360 2.293 1.941 2.744 . 0 0 "[ . 1 . 2]" 1
282 1 35 TRP QB 1 36 GLU H . . 4.360 2.967 2.338 3.709 . 0 0 "[ . 1 . 2]" 1
283 1 35 TRP HZ3 1 38 PRO HA . . 5.500 5.181 3.676 5.582 0.082 15 0 "[ . 1 . 2]" 1
284 1 35 TRP HZ3 1 38 PRO HB3 . . 5.290 4.279 3.303 4.867 . 0 0 "[ . 1 . 2]" 1
285 1 36 GLU H 1 36 GLU QB . . 3.660 2.790 2.397 3.402 . 0 0 "[ . 1 . 2]" 1
286 1 38 PRO HA 1 39 ALA H . . 3.000 2.542 2.296 2.911 . 0 0 "[ . 1 . 2]" 1
287 1 38 PRO HB2 1 41 THR HB . . 4.960 4.257 3.859 4.614 . 0 0 "[ . 1 . 2]" 1
288 1 38 PRO HB3 1 41 THR HB . . 5.310 4.907 4.680 5.208 . 0 0 "[ . 1 . 2]" 1
289 1 38 PRO HD3 1 41 THR MG . . 4.530 4.166 3.825 4.513 . 0 0 "[ . 1 . 2]" 1
290 1 38 PRO HG2 1 41 THR HB . . 4.190 2.177 2.027 2.374 . 0 0 "[ . 1 . 2]" 1
291 1 38 PRO HG3 1 41 THR H . . 4.790 4.784 4.565 4.864 0.074 15 0 "[ . 1 . 2]" 1
292 1 38 PRO HG3 1 41 THR HB . . 5.090 3.665 3.528 3.765 . 0 0 "[ . 1 . 2]" 1
293 1 39 ALA H 1 39 ALA MB . . 2.930 2.207 2.152 2.306 . 0 0 "[ . 1 . 2]" 1
294 1 39 ALA MB 1 40 ASP H . . 3.430 2.803 2.457 3.228 . 0 0 "[ . 1 . 2]" 1
295 1 39 ALA MB 1 40 ASP QB . . 4.010 3.788 3.502 4.022 0.012 14 0 "[ . 1 . 2]" 1
296 1 39 ALA MB 1 41 THR H . . 4.700 4.408 4.229 4.577 . 0 0 "[ . 1 . 2]" 1
297 1 40 ASP H 1 41 THR H . . 3.430 2.752 2.439 2.981 . 0 0 "[ . 1 . 2]" 1
298 1 40 ASP QB 1 41 THR H . . 4.410 3.356 2.939 3.573 . 0 0 "[ . 1 . 2]" 1
299 1 40 ASP QB 1 41 THR HA . . 4.860 4.292 3.874 4.525 . 0 0 "[ . 1 . 2]" 1
300 1 41 THR H 1 41 THR HB . . 3.230 2.281 2.083 2.572 . 0 0 "[ . 1 . 2]" 1
301 1 41 THR HA 1 41 THR MG . . 3.210 3.225 3.203 3.249 0.039 11 0 "[ . 1 . 2]" 1
302 1 41 THR HA 1 42 ASP H . . 3.130 2.546 2.248 2.813 . 0 0 "[ . 1 . 2]" 1
303 1 41 THR HA 1 43 MET H . . 5.500 4.672 4.382 5.018 . 0 0 "[ . 1 . 2]" 1
304 1 41 THR MG 1 42 ASP HB2 . . 5.500 4.983 4.701 5.283 . 0 0 "[ . 1 . 2]" 1
305 1 41 THR MG 1 42 ASP HB3 . . 5.500 4.948 4.302 5.566 0.066 9 0 "[ . 1 . 2]" 1
306 1 42 ASP H 1 42 ASP HB2 . . 3.660 2.660 2.284 2.963 . 0 0 "[ . 1 . 2]" 1
307 1 42 ASP H 1 42 ASP HB3 . . 3.660 2.773 2.369 3.695 0.035 12 0 "[ . 1 . 2]" 1
308 1 42 ASP H 1 45 THR HB . . 5.110 4.953 4.667 5.177 0.067 11 0 "[ . 1 . 2]" 1
309 1 42 ASP H 1 46 LEU QD . . 4.270 2.859 2.230 3.979 . 0 0 "[ . 1 . 2]" 1
310 1 42 ASP QB 1 45 THR H . . 4.560 3.437 2.859 3.812 . 0 0 "[ . 1 . 2]" 1
311 1 42 ASP QB 1 45 THR HB . . 3.570 2.728 2.350 3.037 . 0 0 "[ . 1 . 2]" 1
312 1 42 ASP QB 1 45 THR MG . . 4.520 3.939 3.485 4.348 . 0 0 "[ . 1 . 2]" 1
313 1 42 ASP QB 1 46 LEU QD . . 4.850 3.680 2.707 4.456 . 0 0 "[ . 1 . 2]" 1
314 1 42 ASP HB2 1 45 THR HB . . 4.130 4.125 3.352 4.326 0.196 15 0 "[ . 1 . 2]" 1
315 1 42 ASP HB3 1 45 THR HB . . 4.130 2.793 2.365 3.473 . 0 0 "[ . 1 . 2]" 1
316 1 43 MET H 1 46 LEU QD . . 4.540 2.939 1.726 3.572 . 0 0 "[ . 1 . 2]" 1
317 1 43 MET HA 1 46 LEU HB2 . . 4.170 2.611 1.952 3.655 . 0 0 "[ . 1 . 2]" 1
318 1 43 MET HA 1 46 LEU QB . . 3.630 1.951 1.862 2.101 . 0 0 "[ . 1 . 2]" 1
319 1 43 MET HA 1 46 LEU HB3 . . 4.170 2.658 1.904 3.810 . 0 0 "[ . 1 . 2]" 1
320 1 43 MET HA 1 46 LEU MD1 . . 4.910 3.811 2.281 4.707 . 0 0 "[ . 1 . 2]" 1
321 1 43 MET HA 1 46 LEU QD . . 3.530 2.572 2.078 3.070 . 0 0 "[ . 1 . 2]" 1
322 1 43 MET HA 1 46 LEU MD2 . . 4.910 3.351 2.081 4.590 . 0 0 "[ . 1 . 2]" 1
323 1 43 MET HA 1 47 LYS H . . 4.670 3.618 2.990 4.116 . 0 0 "[ . 1 . 2]" 1
324 1 43 MET QG 1 46 LEU QD . . 4.180 2.579 2.318 2.813 . 0 0 "[ . 1 . 2]" 1
325 1 44 GLU H 1 44 GLU QB . . 3.140 2.198 2.097 2.263 . 0 0 "[ . 1 . 2]" 1
326 1 44 GLU H 1 45 THR H . . 3.370 2.904 2.730 3.077 . 0 0 "[ . 1 . 2]" 1
327 1 44 GLU HA 1 44 GLU QG . . 3.220 2.656 2.338 3.014 . 0 0 "[ . 1 . 2]" 1
328 1 44 GLU HA 1 47 LYS H . . 4.540 3.909 3.420 4.560 0.020 6 0 "[ . 1 . 2]" 1
329 1 44 GLU HA 1 47 LYS QD . . 4.250 3.807 2.781 4.342 0.092 15 0 "[ . 1 . 2]" 1
330 1 44 GLU QB 1 45 THR H . . 4.020 2.560 2.291 3.180 . 0 0 "[ . 1 . 2]" 1
331 1 44 GLU QB 1 45 THR HB . . 5.040 4.667 4.341 5.020 . 0 0 "[ . 1 . 2]" 1
332 1 44 GLU QG 1 45 THR HA . . 4.670 4.095 3.626 4.669 . 0 0 "[ . 1 . 2]" 1
333 1 45 THR H 1 46 LEU H . . 3.440 2.540 2.203 2.918 . 0 0 "[ . 1 . 2]" 1
334 1 45 THR HA 1 45 THR MG . . 2.890 2.395 2.297 2.530 . 0 0 "[ . 1 . 2]" 1
335 1 45 THR HA 1 48 MET H . . 4.380 4.244 3.758 4.471 0.091 12 0 "[ . 1 . 2]" 1
336 1 45 THR HA 1 48 MET QB . . 4.250 4.209 3.582 4.425 0.175 11 0 "[ . 1 . 2]" 1
337 1 45 THR HA 1 48 MET HG2 . . 4.260 3.088 2.465 4.077 . 0 0 "[ . 1 . 2]" 1
338 1 45 THR HA 1 48 MET HG3 . . 4.260 3.952 3.341 4.289 0.029 15 0 "[ . 1 . 2]" 1
339 1 45 THR HB 1 46 LEU QD . . 5.050 4.097 3.029 4.577 . 0 0 "[ . 1 . 2]" 1
340 1 45 THR MG 1 48 MET HG2 . . 4.970 4.150 3.468 4.902 . 0 0 "[ . 1 . 2]" 1
341 1 45 THR MG 1 48 MET QG . . 4.240 3.713 3.190 4.279 0.039 18 0 "[ . 1 . 2]" 1
342 1 45 THR MG 1 48 MET HG3 . . 4.970 4.216 3.462 4.865 . 0 0 "[ . 1 . 2]" 1
343 1 45 THR MG 1 49 TYR HB2 . . 5.110 4.700 4.577 4.858 . 0 0 "[ . 1 . 2]" 1
344 1 45 THR MG 1 49 TYR QB . . 4.270 4.323 4.282 4.398 0.128 11 0 "[ . 1 . 2]" 1
345 1 45 THR MG 1 49 TYR HB3 . . 5.110 5.055 4.823 5.150 0.040 17 0 "[ . 1 . 2]" 1
346 1 46 LEU H 1 46 LEU MD1 . . 4.690 4.162 3.719 4.495 . 0 0 "[ . 1 . 2]" 1
347 1 46 LEU H 1 46 LEU QD . . 4.080 3.531 2.278 3.873 . 0 0 "[ . 1 . 2]" 1
348 1 46 LEU H 1 46 LEU MD2 . . 4.690 3.915 2.295 4.375 . 0 0 "[ . 1 . 2]" 1
349 1 46 LEU HA 1 46 LEU QD . . 4.160 2.142 1.983 2.359 . 0 0 "[ . 1 . 2]" 1
350 1 46 LEU QB 1 46 LEU QD . . 2.860 2.000 1.963 2.081 . 0 0 "[ . 1 . 2]" 1
351 1 46 LEU QB 1 47 LYS QE . . 3.970 2.906 2.437 3.923 . 0 0 "[ . 1 . 2]" 1
352 1 46 LEU QD 1 47 LYS HA . . 5.440 4.813 3.602 5.068 . 0 0 "[ . 1 . 2]" 1
353 1 46 LEU QD 1 47 LYS QE . . 4.350 3.563 2.563 3.820 . 0 0 "[ . 1 . 2]" 1
354 1 46 LEU QD 1 49 TYR QB . . 3.660 2.325 1.963 2.601 . 0 0 "[ . 1 . 2]" 1
355 1 46 LEU QD 1 49 TYR QD . . 3.320 1.935 1.808 2.096 . 0 0 "[ . 1 . 2]" 1
356 1 46 LEU QD 1 50 MET H . . 4.690 3.622 2.691 4.080 . 0 0 "[ . 1 . 2]" 1
357 1 46 LEU QD 1 50 MET QB . . 4.600 3.792 2.749 4.177 . 0 0 "[ . 1 . 2]" 1
358 1 46 LEU QD 1 50 MET QG . . 3.180 2.447 1.822 2.835 . 0 0 "[ . 1 . 2]" 1
359 1 47 LYS H 1 48 MET H . . 3.600 2.664 2.548 2.771 . 0 0 "[ . 1 . 2]" 1
360 1 47 LYS HA 1 47 LYS HD2 . . 4.450 3.740 3.287 4.197 . 0 0 "[ . 1 . 2]" 1
361 1 47 LYS HA 1 47 LYS QD . . 3.730 3.384 2.837 3.586 . 0 0 "[ . 1 . 2]" 1
362 1 47 LYS HA 1 47 LYS HD3 . . 4.450 4.041 2.897 4.387 . 0 0 "[ . 1 . 2]" 1
363 1 47 LYS HA 1 47 LYS QE . . 3.790 2.196 1.880 2.412 . 0 0 "[ . 1 . 2]" 1
364 1 47 LYS HA 1 47 LYS HG2 . . 3.840 3.620 3.382 3.701 . 0 0 "[ . 1 . 2]" 1
365 1 47 LYS HA 1 47 LYS QG . . 3.270 2.544 2.332 3.229 . 0 0 "[ . 1 . 2]" 1
366 1 47 LYS HA 1 47 LYS HG3 . . 3.840 2.677 2.362 3.922 0.082 2 0 "[ . 1 . 2]" 1
367 1 47 LYS HA 1 50 MET QB . . 3.700 2.866 2.363 3.518 . 0 0 "[ . 1 . 2]" 1
368 1 47 LYS HA 1 50 MET QG . . 4.510 4.299 3.881 4.631 0.121 17 0 "[ . 1 . 2]" 1
369 1 47 LYS QD 1 47 LYS QG . . 2.320 2.010 1.975 2.029 . 0 0 "[ . 1 . 2]" 1
370 1 47 LYS QE 1 47 LYS QG . . 2.980 2.641 2.306 2.866 . 0 0 "[ . 1 . 2]" 1
371 1 48 MET H 1 48 MET QG . . 4.090 2.144 1.933 2.413 . 0 0 "[ . 1 . 2]" 1
372 1 48 MET H 1 49 TYR H . . 3.540 2.752 2.529 3.010 . 0 0 "[ . 1 . 2]" 1
373 1 48 MET HA 1 48 MET HG2 . . 3.860 3.618 3.046 4.014 0.154 9 0 "[ . 1 . 2]" 1
374 1 48 MET HA 1 48 MET HG3 . . 3.860 3.779 3.653 3.860 . 0 0 "[ . 1 . 2]" 1
375 1 49 TYR H 1 50 MET H . . 3.700 2.223 1.844 2.561 . 0 0 "[ . 1 . 2]" 1
376 1 49 TYR HA 1 49 TYR QD . . 3.260 2.619 2.433 2.855 . 0 0 "[ . 1 . 2]" 1
377 1 49 TYR QB 1 50 MET H . . 3.560 2.402 2.154 2.693 . 0 0 "[ . 1 . 2]" 1
378 1 49 TYR HB2 1 50 MET H . . 4.140 3.813 3.598 4.015 . 0 0 "[ . 1 . 2]" 1
379 1 49 TYR HB3 1 50 MET H . . 4.140 2.429 2.171 2.737 . 0 0 "[ . 1 . 2]" 1
380 1 49 TYR QD 1 50 MET H . . 4.380 3.056 2.802 3.417 . 0 0 "[ . 1 . 2]" 1
381 1 49 TYR QD 1 50 MET QG . . 3.620 2.111 1.989 2.282 . 0 0 "[ . 1 . 2]" 1
382 1 49 TYR QE 1 50 MET QG . . 4.430 3.359 2.697 3.876 . 0 0 "[ . 1 . 2]" 1
383 1 50 MET H 1 50 MET QB . . 3.300 2.286 2.187 2.422 . 0 0 "[ . 1 . 2]" 1
384 1 50 MET H 1 50 MET QG . . 3.390 2.425 2.224 2.547 . 0 0 "[ . 1 . 2]" 1
385 1 50 MET H 1 51 ALA H . . 3.660 2.751 2.551 2.917 . 0 0 "[ . 1 . 2]" 1
386 1 50 MET H 1 51 ALA MB . . 4.770 4.597 4.304 4.792 0.022 15 0 "[ . 1 . 2]" 1
387 1 50 MET QB 1 51 ALA H . . 3.890 3.200 2.601 3.558 . 0 0 "[ . 1 . 2]" 1
388 1 50 MET QG 1 51 ALA H . . 4.850 4.467 4.108 4.709 . 0 0 "[ . 1 . 2]" 1
389 1 51 ALA H 1 51 ALA MB . . 2.950 2.622 2.303 2.829 . 0 0 "[ . 1 . 2]" 1
390 1 51 ALA MB 1 52 THR H . . 3.750 2.896 2.073 3.769 0.019 6 0 "[ . 1 . 2]" 1
391 1 53 TYR H 1 53 TYR HB2 . . 3.550 2.574 2.207 3.120 . 0 0 "[ . 1 . 2]" 1
392 1 53 TYR H 1 53 TYR HB3 . . 3.550 2.558 2.217 2.915 . 0 0 "[ . 1 . 2]" 1
393 1 53 TYR H 1 53 TYR QD . . 4.220 4.167 4.012 4.268 0.048 1 0 "[ . 1 . 2]" 1
394 1 53 TYR HA 1 53 TYR QD . . 3.060 2.791 2.564 3.050 . 0 0 "[ . 1 . 2]" 1
395 1 53 TYR HA 1 53 TYR QE . . 4.580 4.563 4.379 4.671 0.091 12 0 "[ . 1 . 2]" 1
396 1 53 TYR QB 1 54 HIS H . . 3.930 3.576 3.159 3.864 . 0 0 "[ . 1 . 2]" 1
397 1 53 TYR HB2 1 54 HIS H . . 4.610 4.157 3.889 4.454 . 0 0 "[ . 1 . 2]" 1
398 1 53 TYR HB3 1 54 HIS H . . 4.610 3.922 3.277 4.364 . 0 0 "[ . 1 . 2]" 1
399 1 53 TYR QD 1 54 HIS HA . . 4.410 4.186 3.592 4.467 0.057 19 0 "[ . 1 . 2]" 1
400 1 54 HIS HA 1 54 HIS HD2 . . 4.480 3.508 2.353 4.546 0.066 6 0 "[ . 1 . 2]" 1
stop_
save_