NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494774 |
2kv9   |
16771 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kv9
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 662
_Distance_constraint_stats_list.Viol_count 1457
_Distance_constraint_stats_list.Viol_total 4289.396
_Distance_constraint_stats_list.Viol_max 0.896
_Distance_constraint_stats_list.Viol_rms 0.0629
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0162
_Distance_constraint_stats_list.Viol_average_violations_only 0.1472
_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 22 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 PRO 0.519 0.211 13 0 "[ . 1 . 2]"
1 24 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LEU 0.519 0.211 13 0 "[ . 1 . 2]"
1 27 ILE 1.001 0.288 6 0 "[ . 1 . 2]"
1 28 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 2.332 0.245 5 0 "[ . 1 . 2]"
1 30 LEU 0.495 0.314 15 0 "[ . 1 . 2]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ILE 4.197 0.245 5 0 "[ . 1 . 2]"
1 33 THR 0.160 0.084 3 0 "[ . 1 . 2]"
1 34 ILE 8.805 0.892 15 7 "[ * ** 1* *-+ 2]"
1 35 HIS 0.099 0.042 8 0 "[ . 1 . 2]"
1 36 ASP 0.160 0.084 3 0 "[ . 1 . 2]"
1 37 ARG 8.214 0.892 15 7 "[ * ** 1* *-+ 2]"
1 38 LYS 1.420 0.140 3 0 "[ . 1 . 2]"
1 39 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 PHE 1.382 0.171 10 0 "[ . 1 . 2]"
1 41 ALA 4.475 0.255 4 0 "[ . 1 . 2]"
1 42 LYS 3.577 0.346 10 0 "[ . 1 . 2]"
1 43 PHE 6.848 0.498 2 0 "[ . 1 . 2]"
1 44 GLU 5.430 0.370 18 0 "[ . 1 . 2]"
1 45 GLU 7.096 0.409 11 0 "[ . 1 . 2]"
1 46 GLU 3.515 0.498 2 0 "[ . 1 . 2]"
1 47 ARG 5.326 0.379 12 0 "[ . 1 . 2]"
1 48 ALA 3.040 0.271 12 0 "[ . 1 . 2]"
1 49 ARG 7.293 0.358 4 0 "[ . 1 . 2]"
1 50 ALA 17.782 0.896 4 18 "[***+****** **-**** *]"
1 51 LYS 24.295 0.896 4 18 "[***+****** **-**** *]"
1 52 TRP 18.589 0.587 4 1 "[ +. 1 . 2]"
1 53 ASP 18.273 0.587 4 2 "[ +. 1 . -2]"
1 54 THR 17.997 0.619 8 5 "[ . *+*1 .* -2]"
1 55 ALA 7.348 0.240 2 0 "[ . 1 . 2]"
1 56 ASN 12.159 0.237 15 0 "[ . 1 . 2]"
1 57 ASN 16.159 0.619 8 5 "[ . *+-1 .* *2]"
1 58 PRO 24.666 0.327 19 0 "[ . 1 . 2]"
1 59 LEU 16.700 0.327 19 0 "[ . 1 . 2]"
1 60 TYR 10.835 0.323 18 0 "[ . 1 . 2]"
1 61 LYS 14.727 0.511 10 1 "[ . + . 2]"
1 62 GLU 5.469 0.219 10 0 "[ . 1 . 2]"
1 63 ALA 3.572 0.158 4 0 "[ . 1 . 2]"
1 64 THR 5.549 0.266 12 0 "[ . 1 . 2]"
1 65 SER 2.114 0.127 20 0 "[ . 1 . 2]"
1 66 THR 5.621 0.271 19 0 "[ . 1 . 2]"
1 67 PHE 10.919 0.489 16 0 "[ . 1 . 2]"
1 68 THR 4.568 0.286 3 0 "[ . 1 . 2]"
1 69 ASN 3.775 0.271 19 0 "[ . 1 . 2]"
1 70 ILE 16.214 0.489 16 0 "[ . 1 . 2]"
1 71 THR 16.804 0.374 8 0 "[ . 1 . 2]"
1 72 TYR 12.385 0.315 2 0 "[ . 1 . 2]"
1 73 ARG 4.386 0.233 20 0 "[ . 1 . 2]"
1 74 GLY 1.433 0.227 4 0 "[ . 1 . 2]"
1 75 THR 0.354 0.088 5 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 22 SER HA 1 23 PRO HD3 2.600 . 3.410 2.728 2.223 3.250 . 0 0 "[ . 1 . 2]" 1
2 1 22 SER HA 1 23 PRO HD2 2.600 . 3.410 2.531 2.317 3.322 . 0 0 "[ . 1 . 2]" 1
3 1 22 SER HA 1 23 PRO QD 2.500 . 3.200 2.233 2.165 2.292 . 0 0 "[ . 1 . 2]" 1
4 1 22 SER HA 1 23 PRO HG3 3.570 . 5.350 4.699 4.213 4.963 . 0 0 "[ . 1 . 2]" 1
5 1 22 SER HA 1 23 PRO HG2 3.570 . 5.350 4.596 4.404 4.880 . 0 0 "[ . 1 . 2]" 1
6 1 22 SER HA 1 23 PRO QG 3.370 . 4.940 4.114 3.977 4.176 . 0 0 "[ . 1 . 2]" 1
7 1 23 PRO HA 1 26 LEU QB 3.290 . 4.790 4.035 2.777 5.001 0.211 13 0 "[ . 1 . 2]" 1
8 1 24 GLU HA 1 27 ILE HB 2.910 . 4.020 2.762 2.396 3.117 . 0 0 "[ . 1 . 2]" 1
9 1 24 GLU HA 1 27 ILE MD 3.170 . 4.540 2.572 2.301 4.484 . 0 0 "[ . 1 . 2]" 1
10 1 24 GLU HA 1 27 ILE H 2.960 . 4.130 3.432 3.338 3.556 . 0 0 "[ . 1 . 2]" 1
11 1 24 GLU HG3 1 25 CYS H 3.660 . 5.530 4.391 2.286 5.218 . 0 0 "[ . 1 . 2]" 1
12 1 24 GLU HG2 1 25 CYS H 3.660 . 5.530 4.270 2.156 5.252 . 0 0 "[ . 1 . 2]" 1
13 1 24 GLU QG 1 25 CYS H 3.550 . 5.300 3.756 2.048 4.503 . 0 0 "[ . 1 . 2]" 1
14 1 25 CYS HB3 1 26 LEU H 3.900 . 6.000 3.550 2.674 3.919 . 0 0 "[ . 1 . 2]" 1
15 1 25 CYS HB2 1 26 LEU H 3.900 . 6.000 2.740 2.426 3.614 . 0 0 "[ . 1 . 2]" 1
16 1 25 CYS H 1 26 LEU QB 3.470 . 5.150 4.495 4.350 4.796 . 0 0 "[ . 1 . 2]" 1
17 1 25 CYS H 1 26 LEU H 2.780 . 3.770 2.682 2.630 2.784 . 0 0 "[ . 1 . 2]" 1
18 1 26 LEU H 1 26 LEU MD1 3.990 . 6.190 3.671 1.901 4.289 . 0 0 "[ . 1 . 2]" 1
19 1 26 LEU H 1 26 LEU MD2 3.990 . 6.190 3.724 1.792 4.295 . 0 0 "[ . 1 . 2]" 1
20 1 26 LEU H 1 26 LEU QD 3.650 . 5.510 3.151 1.789 3.753 0.001 20 0 "[ . 1 . 2]" 1
21 1 27 ILE HA 1 27 ILE MD 2.950 . 4.100 3.586 2.071 3.815 . 0 0 "[ . 1 . 2]" 1
22 1 27 ILE HA 1 27 ILE HG13 2.600 . 3.410 2.872 2.320 3.698 0.288 6 0 "[ . 1 . 2]" 1
23 1 27 ILE HA 1 27 ILE HG12 2.600 . 3.410 2.658 2.527 3.577 0.167 4 0 "[ . 1 . 2]" 1
24 1 27 ILE HA 1 27 ILE QG 2.480 . 3.170 2.424 2.293 3.020 . 0 0 "[ . 1 . 2]" 1
25 1 27 ILE HA 1 30 LEU QB 3.110 . 4.430 2.720 2.568 2.955 . 0 0 "[ . 1 . 2]" 1
26 1 27 ILE HB 1 28 TRP H 2.890 . 3.980 2.562 2.488 2.586 . 0 0 "[ . 1 . 2]" 1
27 1 27 ILE H 1 27 ILE HB 2.850 . 3.910 2.436 2.380 2.608 . 0 0 "[ . 1 . 2]" 1
28 1 27 ILE H 1 27 ILE MD 3.330 . 4.860 3.271 1.721 3.447 0.079 4 0 "[ . 1 . 2]" 1
29 1 27 ILE H 1 27 ILE HG13 2.690 . 3.590 2.412 2.198 3.495 . 0 0 "[ . 1 . 2]" 1
30 1 27 ILE H 1 27 ILE HG12 2.690 . 3.590 3.429 1.937 3.760 0.170 4 0 "[ . 1 . 2]" 1
31 1 27 ILE H 1 27 ILE QG 2.560 . 3.330 2.226 1.927 3.190 . 0 0 "[ . 1 . 2]" 1
32 1 28 TRP HB3 1 29 LYS H 3.210 . 4.630 2.758 2.410 3.527 . 0 0 "[ . 1 . 2]" 1
33 1 28 TRP HB2 1 29 LYS H 3.210 . 4.630 3.548 2.598 3.937 . 0 0 "[ . 1 . 2]" 1
34 1 28 TRP H 1 29 LYS H 3.160 . 4.520 2.730 2.672 2.772 . 0 0 "[ . 1 . 2]" 1
35 1 29 LYS HA 1 32 ILE HB 2.690 . 3.590 3.046 2.668 3.296 . 0 0 "[ . 1 . 2]" 1
36 1 29 LYS HA 1 32 ILE MD 2.750 . 3.700 2.432 2.252 3.914 0.214 16 0 "[ . 1 . 2]" 1
37 1 29 LYS HA 1 32 ILE HG13 3.090 . 4.380 3.067 2.812 3.325 . 0 0 "[ . 1 . 2]" 1
38 1 29 LYS HA 1 32 ILE HG12 3.090 . 4.380 4.271 2.324 4.625 0.245 5 0 "[ . 1 . 2]" 1
39 1 29 LYS HA 1 32 ILE QG 2.910 . 4.020 2.960 2.219 3.254 . 0 0 "[ . 1 . 2]" 1
40 1 29 LYS HA 1 32 ILE MG 3.150 . 4.500 4.284 4.039 4.465 . 0 0 "[ . 1 . 2]" 1
41 1 29 LYS HA 1 32 ILE H 3.050 . 4.310 3.394 3.277 3.492 . 0 0 "[ . 1 . 2]" 1
42 1 29 LYS H 1 30 LEU H 3.090 . 4.380 2.661 2.612 2.746 . 0 0 "[ . 1 . 2]" 1
43 1 30 LEU HA 1 33 THR HB 2.690 . 3.590 3.063 2.854 3.318 . 0 0 "[ . 1 . 2]" 1
44 1 30 LEU HA 1 33 THR MG 3.270 . 4.750 4.323 4.076 4.512 . 0 0 "[ . 1 . 2]" 1
45 1 30 LEU HB3 1 31 LEU H 3.410 . 5.030 2.844 2.566 3.662 . 0 0 "[ . 1 . 2]" 1
46 1 30 LEU HB2 1 31 LEU H 3.410 . 5.030 3.570 2.685 3.929 . 0 0 "[ . 1 . 2]" 1
47 1 30 LEU QB 1 33 THR HB 4.340 . 6.880 4.800 4.369 5.038 . 0 0 "[ . 1 . 2]" 1
48 1 30 LEU QD 1 33 THR HB 4.910 . 8.030 2.955 2.408 3.764 . 0 0 "[ . 1 . 2]" 1
49 1 30 LEU H 1 30 LEU QB 2.740 . 3.690 2.258 2.125 2.399 . 0 0 "[ . 1 . 2]" 1
50 1 30 LEU H 1 34 ILE MD 3.750 . 5.700 5.653 5.398 6.014 0.314 15 0 "[ . 1 . 2]" 1
51 1 31 LEU HA 1 34 ILE HB 2.750 . 3.700 2.793 2.619 3.698 . 0 0 "[ . 1 . 2]" 1
52 1 31 LEU HA 1 34 ILE MD 3.040 . 4.280 2.599 2.339 3.703 . 0 0 "[ . 1 . 2]" 1
53 1 31 LEU HA 1 34 ILE MG 3.150 . 4.500 4.146 4.008 4.488 . 0 0 "[ . 1 . 2]" 1
54 1 31 LEU HA 1 34 ILE H 3.030 . 4.270 3.520 3.434 3.603 . 0 0 "[ . 1 . 2]" 1
55 1 31 LEU HB3 1 32 ILE H 3.250 . 4.700 3.016 2.561 3.687 . 0 0 "[ . 1 . 2]" 1
56 1 31 LEU HB2 1 32 ILE H 3.250 . 4.700 3.346 2.597 3.966 . 0 0 "[ . 1 . 2]" 1
57 1 31 LEU QB 1 32 ILE H 3.020 . 4.250 2.589 2.527 2.688 . 0 0 "[ . 1 . 2]" 1
58 1 31 LEU MD1 1 32 ILE H 3.790 . 5.790 4.388 3.642 4.830 . 0 0 "[ . 1 . 2]" 1
59 1 31 LEU MD2 1 32 ILE H 3.790 . 5.790 4.366 2.975 4.767 . 0 0 "[ . 1 . 2]" 1
60 1 31 LEU QD 1 32 ILE H 3.640 . 5.490 3.825 2.947 4.126 . 0 0 "[ . 1 . 2]" 1
61 1 31 LEU H 1 34 ILE MD 4.210 . 6.620 4.263 4.056 5.000 . 0 0 "[ . 1 . 2]" 1
62 1 32 ILE HA 1 32 ILE MD 3.020 . 4.250 3.654 2.085 3.845 . 0 0 "[ . 1 . 2]" 1
63 1 32 ILE HA 1 32 ILE HG13 2.730 . 3.660 3.054 2.905 3.720 0.060 6 0 "[ . 1 . 2]" 1
64 1 32 ILE HA 1 32 ILE HG12 2.730 . 3.660 2.618 2.479 3.223 . 0 0 "[ . 1 . 2]" 1
65 1 32 ILE HA 1 32 ILE QG 2.640 . 3.480 2.476 2.351 3.039 . 0 0 "[ . 1 . 2]" 1
66 1 32 ILE HA 1 35 HIS HB3 2.730 . 3.660 2.780 2.501 3.412 . 0 0 "[ . 1 . 2]" 1
67 1 32 ILE HA 1 35 HIS HB2 2.730 . 3.660 3.572 3.403 3.702 0.042 8 0 "[ . 1 . 2]" 1
68 1 32 ILE HA 1 35 HIS QB 2.650 . 3.500 2.683 2.452 3.147 . 0 0 "[ . 1 . 2]" 1
69 1 32 ILE HA 1 35 HIS H 3.030 . 4.270 3.556 3.479 3.643 . 0 0 "[ . 1 . 2]" 1
70 1 32 ILE HB 1 33 THR H 2.750 . 3.700 2.505 2.447 2.581 . 0 0 "[ . 1 . 2]" 1
71 1 32 ILE HG13 1 33 THR H 3.770 . 5.750 4.195 4.056 4.791 . 0 0 "[ . 1 . 2]" 1
72 1 32 ILE HG12 1 33 THR H 3.770 . 5.750 4.822 3.932 4.959 . 0 0 "[ . 1 . 2]" 1
73 1 32 ILE QG 1 33 THR H 3.590 . 5.380 3.911 3.761 4.030 . 0 0 "[ . 1 . 2]" 1
74 1 32 ILE MG 1 33 THR HA 3.360 . 4.930 3.511 3.333 3.684 . 0 0 "[ . 1 . 2]" 1
75 1 32 ILE MG 1 33 THR HB 3.970 . 6.150 5.336 5.172 5.555 . 0 0 "[ . 1 . 2]" 1
76 1 32 ILE MG 1 33 THR H 3.400 . 5.000 3.441 3.297 3.570 . 0 0 "[ . 1 . 2]" 1
77 1 32 ILE MG 1 35 HIS HB3 3.690 . 5.580 3.788 3.435 3.962 . 0 0 "[ . 1 . 2]" 1
78 1 32 ILE MG 1 35 HIS HB2 3.690 . 5.580 4.971 4.370 5.251 . 0 0 "[ . 1 . 2]" 1
79 1 32 ILE MG 1 35 HIS QB 3.620 . 5.450 3.676 3.316 3.852 . 0 0 "[ . 1 . 2]" 1
80 1 32 ILE H 1 32 ILE HB 2.490 . 3.190 2.545 2.447 2.632 . 0 0 "[ . 1 . 2]" 1
81 1 32 ILE H 1 32 ILE MD 3.200 . 4.610 3.377 2.705 3.516 . 0 0 "[ . 1 . 2]" 1
82 1 32 ILE H 1 32 ILE HG13 2.510 . 3.230 2.124 1.901 3.421 0.191 16 0 "[ . 1 . 2]" 1
83 1 32 ILE H 1 32 ILE HG12 2.510 . 3.230 3.155 1.842 3.433 0.203 5 0 "[ . 1 . 2]" 1
84 1 32 ILE H 1 32 ILE MG 3.040 . 4.280 3.740 3.725 3.749 . 0 0 "[ . 1 . 2]" 1
85 1 32 ILE H 1 33 THR H 2.820 . 3.840 2.710 2.660 2.738 . 0 0 "[ . 1 . 2]" 1
86 1 33 THR HA 1 33 THR MG 2.640 . 3.490 2.289 2.247 2.335 . 0 0 "[ . 1 . 2]" 1
87 1 33 THR HA 1 36 ASP HB3 3.090 . 4.380 3.793 2.728 4.464 0.084 3 0 "[ . 1 . 2]" 1
88 1 33 THR HA 1 36 ASP HB2 3.090 . 4.380 3.044 2.625 3.603 . 0 0 "[ . 1 . 2]" 1
89 1 33 THR HB 1 34 ILE MD 3.850 . 5.900 4.412 2.563 4.566 . 0 0 "[ . 1 . 2]" 1
90 1 33 THR HB 1 34 ILE H 2.820 . 3.840 2.495 2.394 2.709 . 0 0 "[ . 1 . 2]" 1
91 1 33 THR MG 1 34 ILE HA 3.270 . 4.750 3.628 3.386 3.869 . 0 0 "[ . 1 . 2]" 1
92 1 33 THR MG 1 34 ILE H 3.090 . 4.390 3.516 3.276 3.781 . 0 0 "[ . 1 . 2]" 1
93 1 33 THR MG 1 37 ARG HD3 3.740 . 5.690 4.049 2.741 5.057 . 0 0 "[ . 1 . 2]" 1
94 1 33 THR MG 1 37 ARG HD2 3.740 . 5.690 3.391 2.350 4.589 . 0 0 "[ . 1 . 2]" 1
95 1 33 THR MG 1 37 ARG QD 3.600 . 5.400 3.176 2.223 4.061 . 0 0 "[ . 1 . 2]" 1
96 1 33 THR MG 1 37 ARG HG3 3.650 . 5.510 3.377 2.547 4.733 . 0 0 "[ . 1 . 2]" 1
97 1 33 THR MG 1 37 ARG HG2 3.650 . 5.510 4.242 3.688 4.562 . 0 0 "[ . 1 . 2]" 1
98 1 33 THR MG 1 37 ARG QG 3.490 . 5.190 3.208 2.504 3.855 . 0 0 "[ . 1 . 2]" 1
99 1 33 THR MG 1 40 PHE QD 5.200 . 8.610 6.942 5.561 8.141 . 0 0 "[ . 1 . 2]" 1
100 1 33 THR H 1 33 THR HB 2.760 . 3.730 2.615 2.490 2.729 . 0 0 "[ . 1 . 2]" 1
101 1 33 THR H 1 33 THR MG 3.290 . 4.790 3.737 3.713 3.749 . 0 0 "[ . 1 . 2]" 1
102 1 33 THR H 1 34 ILE MD 4.150 . 6.500 5.082 4.184 5.182 . 0 0 "[ . 1 . 2]" 1
103 1 33 THR H 1 34 ILE MG 4.150 . 6.500 5.913 5.892 5.988 . 0 0 "[ . 1 . 2]" 1
104 1 33 THR H 1 34 ILE H 2.300 . 2.800 2.720 2.694 2.770 . 0 0 "[ . 1 . 2]" 1
105 1 34 ILE HA 1 34 ILE MD 3.090 . 4.390 3.728 2.097 3.854 . 0 0 "[ . 1 . 2]" 1
106 1 34 ILE HA 1 34 ILE HG13 2.730 . 3.660 2.862 2.782 3.718 0.058 15 0 "[ . 1 . 2]" 1
107 1 34 ILE HA 1 34 ILE HG12 2.730 . 3.660 2.593 2.534 3.375 . 0 0 "[ . 1 . 2]" 1
108 1 34 ILE HA 1 34 ILE QG 2.610 . 3.430 2.409 2.360 3.134 . 0 0 "[ . 1 . 2]" 1
109 1 34 ILE HA 1 34 ILE MG 2.750 . 3.710 2.363 2.285 2.387 . 0 0 "[ . 1 . 2]" 1
110 1 34 ILE HA 1 37 ARG QB 3.500 . 5.200 2.985 2.661 3.673 . 0 0 "[ . 1 . 2]" 1
111 1 34 ILE HA 1 37 ARG HD3 2.800 . 3.800 3.456 2.339 4.644 0.844 11 4 "[ * 1+ *-. 2]" 1
112 1 34 ILE HA 1 37 ARG HD2 2.800 . 3.800 3.354 2.358 4.692 0.892 15 3 "[ - .* 1 + 2]" 1
113 1 34 ILE HA 1 37 ARG QG 2.800 . 3.800 3.198 2.107 3.798 . 0 0 "[ . 1 . 2]" 1
114 1 34 ILE HB 1 34 ILE MD 2.640 . 3.490 2.342 2.252 3.210 . 0 0 "[ . 1 . 2]" 1
115 1 34 ILE HB 1 35 HIS H 2.670 . 3.550 2.562 2.474 2.615 . 0 0 "[ . 1 . 2]" 1
116 1 34 ILE HB 1 40 PHE HB3 3.900 . 6.000 5.724 5.030 6.072 0.072 3 0 "[ . 1 . 2]" 1
117 1 34 ILE HB 1 40 PHE HB2 3.900 . 6.000 5.377 4.391 6.068 0.068 9 0 "[ . 1 . 2]" 1
118 1 34 ILE HB 1 40 PHE QB 3.600 . 5.400 4.873 4.288 5.255 . 0 0 "[ . 1 . 2]" 1
119 1 34 ILE QG 1 40 PHE HA 3.900 . 6.000 4.215 3.173 4.643 . 0 0 "[ . 1 . 2]" 1
120 1 34 ILE MD 1 35 HIS H 3.450 . 5.110 4.407 4.288 4.468 . 0 0 "[ . 1 . 2]" 1
121 1 34 ILE MD 1 40 PHE QB 3.650 . 5.500 4.949 3.258 5.370 . 0 0 "[ . 1 . 2]" 1
122 1 34 ILE MD 1 40 PHE QD 5.470 . 9.150 4.417 2.621 5.296 . 0 0 "[ . 1 . 2]" 1
123 1 34 ILE HG13 1 35 HIS H 3.900 . 6.000 4.334 4.108 4.802 . 0 0 "[ . 1 . 2]" 1
124 1 34 ILE HG12 1 35 HIS H 3.900 . 6.000 4.958 3.829 5.034 . 0 0 "[ . 1 . 2]" 1
125 1 34 ILE QG 1 35 HIS H 3.530 . 5.260 4.054 3.686 4.097 . 0 0 "[ . 1 . 2]" 1
126 1 34 ILE MG 1 35 HIS HA 2.950 . 4.100 3.375 3.313 3.846 . 0 0 "[ . 1 . 2]" 1
127 1 34 ILE MG 1 35 HIS H 2.950 . 4.100 3.323 3.270 3.650 . 0 0 "[ . 1 . 2]" 1
128 1 34 ILE MG 1 37 ARG HD3 4.210 . 6.620 4.397 2.752 5.466 . 0 0 "[ . 1 . 2]" 1
129 1 34 ILE MG 1 37 ARG HD2 4.210 . 6.620 4.587 2.991 5.935 . 0 0 "[ . 1 . 2]" 1
130 1 34 ILE MG 1 37 ARG QD 3.100 . 4.400 3.751 2.706 4.535 0.135 6 0 "[ . 1 . 2]" 1
131 1 34 ILE MG 1 40 PHE HA 3.700 . 5.610 4.268 3.184 4.733 . 0 0 "[ . 1 . 2]" 1
132 1 34 ILE MG 1 40 PHE HB3 3.510 . 5.220 3.149 2.189 3.818 . 0 0 "[ . 1 . 2]" 1
133 1 34 ILE MG 1 40 PHE HB2 3.510 . 5.220 2.743 2.166 3.287 . 0 0 "[ . 1 . 2]" 1
134 1 34 ILE MG 1 40 PHE QB 2.750 . 3.700 2.482 2.121 2.836 . 0 0 "[ . 1 . 2]" 1
135 1 34 ILE MG 1 40 PHE QD 2.750 . 3.700 2.583 2.246 3.273 . 0 0 "[ . 1 . 2]" 1
136 1 34 ILE H 1 34 ILE HB 2.550 . 3.300 2.451 2.418 2.721 . 0 0 "[ . 1 . 2]" 1
137 1 34 ILE H 1 34 ILE MD 3.220 . 4.640 3.347 2.370 3.424 . 0 0 "[ . 1 . 2]" 1
138 1 34 ILE H 1 34 ILE HG13 2.690 . 3.590 2.265 1.985 3.464 . 0 0 "[ . 1 . 2]" 1
139 1 34 ILE H 1 34 ILE HG12 2.690 . 3.590 3.486 1.909 3.606 0.016 5 0 "[ . 1 . 2]" 1
140 1 34 ILE H 1 34 ILE QG 2.580 . 3.370 2.168 1.900 2.219 . 0 0 "[ . 1 . 2]" 1
141 1 34 ILE H 1 34 ILE MG 3.090 . 4.390 3.739 3.723 3.750 . 0 0 "[ . 1 . 2]" 1
142 1 34 ILE H 1 35 HIS H 3.020 . 4.240 2.674 2.632 2.728 . 0 0 "[ . 1 . 2]" 1
143 1 35 HIS H 1 35 HIS HB3 2.570 . 3.340 2.561 2.499 2.645 . 0 0 "[ . 1 . 2]" 1
144 1 35 HIS H 1 35 HIS HB2 2.570 . 3.340 2.513 2.436 2.578 . 0 0 "[ . 1 . 2]" 1
145 1 35 HIS H 1 35 HIS QB 2.470 . 3.140 2.258 2.249 2.264 . 0 0 "[ . 1 . 2]" 1
146 1 36 ASP HB3 1 37 ARG H 3.050 . 4.310 3.490 2.709 4.139 . 0 0 "[ . 1 . 2]" 1
147 1 36 ASP HB2 1 37 ARG H 3.050 . 4.310 3.476 2.802 4.235 . 0 0 "[ . 1 . 2]" 1
148 1 36 ASP H 1 36 ASP HB3 2.780 . 3.770 3.161 2.498 3.581 . 0 0 "[ . 1 . 2]" 1
149 1 36 ASP H 1 36 ASP HB2 2.780 . 3.770 2.430 2.340 2.575 . 0 0 "[ . 1 . 2]" 1
150 1 36 ASP H 1 36 ASP QB 2.690 . 3.590 2.300 2.249 2.347 . 0 0 "[ . 1 . 2]" 1
151 1 36 ASP H 1 37 ARG H 2.910 . 4.020 2.548 2.523 2.571 . 0 0 "[ . 1 . 2]" 1
152 1 37 ARG HA 1 37 ARG HD3 3.900 . 6.000 4.386 3.835 4.606 . 0 0 "[ . 1 . 2]" 1
153 1 37 ARG HA 1 37 ARG HD2 3.900 . 6.000 4.433 2.285 4.781 . 0 0 "[ . 1 . 2]" 1
154 1 37 ARG HA 1 37 ARG QD 3.800 . 5.810 3.874 2.268 4.176 . 0 0 "[ . 1 . 2]" 1
155 1 37 ARG HB3 1 38 LYS H 3.900 . 6.000 3.340 2.758 3.906 . 0 0 "[ . 1 . 2]" 1
156 1 37 ARG HB3 1 40 PHE HB3 4.690 . 7.580 4.816 3.563 6.035 . 0 0 "[ . 1 . 2]" 1
157 1 37 ARG HB3 1 40 PHE HB2 4.690 . 7.580 3.900 2.690 5.369 . 0 0 "[ . 1 . 2]" 1
158 1 37 ARG HB2 1 38 LYS H 3.900 . 6.000 4.241 3.855 4.503 . 0 0 "[ . 1 . 2]" 1
159 1 37 ARG HB2 1 40 PHE HB3 4.690 . 7.580 3.887 2.725 5.218 . 0 0 "[ . 1 . 2]" 1
160 1 37 ARG HB2 1 40 PHE HB2 4.690 . 7.580 3.010 2.330 4.076 . 0 0 "[ . 1 . 2]" 1
161 1 37 ARG QB 1 40 PHE QB 2.900 . 4.000 2.773 2.218 3.704 . 0 0 "[ . 1 . 2]" 1
162 1 37 ARG H 1 37 ARG HB3 2.850 . 3.910 3.598 3.573 3.625 . 0 0 "[ . 1 . 2]" 1
163 1 37 ARG H 1 37 ARG HB2 2.850 . 3.910 2.401 2.347 2.548 . 0 0 "[ . 1 . 2]" 1
164 1 37 ARG H 1 37 ARG QB 2.730 . 3.660 2.367 2.317 2.500 . 0 0 "[ . 1 . 2]" 1
165 1 37 ARG H 1 37 ARG HD3 3.430 . 5.060 4.415 3.880 4.958 . 0 0 "[ . 1 . 2]" 1
166 1 37 ARG H 1 37 ARG HD2 3.430 . 5.060 4.288 3.743 4.800 . 0 0 "[ . 1 . 2]" 1
167 1 37 ARG H 1 37 ARG QD 3.290 . 4.790 3.774 3.569 3.937 . 0 0 "[ . 1 . 2]" 1
168 1 37 ARG H 1 37 ARG HG3 2.780 . 3.770 2.553 2.297 3.482 . 0 0 "[ . 1 . 2]" 1
169 1 37 ARG H 1 37 ARG HG2 2.780 . 3.770 3.516 2.086 3.813 0.043 9 0 "[ . 1 . 2]" 1
170 1 37 ARG H 1 38 LYS H 3.180 . 4.560 4.473 4.221 4.596 0.036 6 0 "[ . 1 . 2]" 1
171 1 38 LYS HA 1 38 LYS QD 3.150 . 4.510 3.837 2.157 4.272 . 0 0 "[ . 1 . 2]" 1
172 1 38 LYS HA 1 41 ALA MB 2.900 . 4.000 2.856 2.405 3.234 . 0 0 "[ . 1 . 2]" 1
173 1 38 LYS HA 1 41 ALA H 2.530 . 3.260 3.312 3.127 3.400 0.140 3 0 "[ . 1 . 2]" 1
174 1 38 LYS QB 1 41 ALA MB 3.620 . 5.450 3.896 3.344 4.528 . 0 0 "[ . 1 . 2]" 1
175 1 38 LYS QG 1 39 GLU H 4.050 . 6.310 3.828 2.081 4.248 . 0 0 "[ . 1 . 2]" 1
176 1 38 LYS H 1 38 LYS QD 4.340 . 6.880 3.879 3.439 4.649 . 0 0 "[ . 1 . 2]" 1
177 1 38 LYS H 1 38 LYS QG 3.350 . 4.900 2.547 1.888 3.955 . 0 0 "[ . 1 . 2]" 1
178 1 38 LYS H 1 39 GLU H 3.500 . 5.210 2.544 2.423 2.637 . 0 0 "[ . 1 . 2]" 1
179 1 39 GLU HA 1 42 LYS QB 2.900 . 4.000 2.745 2.350 3.191 . 0 0 "[ . 1 . 2]" 1
180 1 39 GLU HB3 1 40 PHE H 3.160 . 4.520 3.413 2.478 4.066 . 0 0 "[ . 1 . 2]" 1
181 1 39 GLU HB2 1 40 PHE H 3.160 . 4.520 3.012 2.516 3.928 . 0 0 "[ . 1 . 2]" 1
182 1 39 GLU QB 1 40 PHE H 3.080 . 4.360 2.636 2.445 3.447 . 0 0 "[ . 1 . 2]" 1
183 1 39 GLU QG 1 40 PHE H 4.270 . 6.740 3.926 2.091 4.436 . 0 0 "[ . 1 . 2]" 1
184 1 39 GLU H 1 39 GLU QG 4.340 . 6.880 2.654 1.805 4.053 . 0 0 "[ . 1 . 2]" 1
185 1 39 GLU H 1 40 PHE H 2.960 . 4.130 2.716 2.636 2.793 . 0 0 "[ . 1 . 2]" 1
186 1 39 GLU H 1 41 ALA H 3.900 . 6.000 4.281 4.053 4.454 . 0 0 "[ . 1 . 2]" 1
187 1 40 PHE HA 1 41 ALA MB 4.010 . 6.230 5.034 5.013 5.047 . 0 0 "[ . 1 . 2]" 1
188 1 40 PHE HA 1 42 LYS H 3.180 . 4.560 4.400 4.241 4.517 . 0 0 "[ . 1 . 2]" 1
189 1 40 PHE HA 1 43 PHE HB3 2.840 . 3.880 2.981 2.626 3.301 . 0 0 "[ . 1 . 2]" 1
190 1 40 PHE HA 1 43 PHE HB2 2.840 . 3.880 3.640 3.335 3.900 0.020 5 0 "[ . 1 . 2]" 1
191 1 40 PHE HA 1 43 PHE QB 2.660 . 3.530 2.849 2.549 3.133 . 0 0 "[ . 1 . 2]" 1
192 1 40 PHE HB3 1 41 ALA HA 3.900 . 6.000 4.217 4.003 4.306 . 0 0 "[ . 1 . 2]" 1
193 1 40 PHE HB3 1 41 ALA MB 3.790 . 5.790 4.155 3.802 4.741 . 0 0 "[ . 1 . 2]" 1
194 1 40 PHE HB3 1 41 ALA H 2.850 . 3.910 2.832 2.442 3.546 . 0 0 "[ . 1 . 2]" 1
195 1 40 PHE HB2 1 41 ALA HA 3.900 . 6.000 5.222 4.458 5.622 . 0 0 "[ . 1 . 2]" 1
196 1 40 PHE HB2 1 41 ALA MB 3.790 . 5.790 4.877 4.013 5.324 . 0 0 "[ . 1 . 2]" 1
197 1 40 PHE HB2 1 41 ALA H 2.850 . 3.910 3.431 2.610 3.868 . 0 0 "[ . 1 . 2]" 1
198 1 40 PHE QB 1 41 ALA H 2.770 . 3.750 2.522 2.415 2.667 . 0 0 "[ . 1 . 2]" 1
199 1 40 PHE QD 1 41 ALA MB 5.470 . 9.150 4.417 3.595 5.512 . 0 0 "[ . 1 . 2]" 1
200 1 40 PHE QD 1 41 ALA H 4.960 . 8.130 3.807 3.339 4.365 . 0 0 "[ . 1 . 2]" 1
201 1 40 PHE QD 1 44 GLU HG3 4.420 . 7.050 4.226 2.466 5.442 . 0 0 "[ . 1 . 2]" 1
202 1 40 PHE QD 1 44 GLU HG2 4.420 . 7.050 4.974 3.635 6.067 . 0 0 "[ . 1 . 2]" 1
203 1 40 PHE QD 1 44 GLU QG 4.340 . 6.880 3.954 2.428 4.751 . 0 0 "[ . 1 . 2]" 1
204 1 40 PHE QD 1 44 GLU H 4.960 . 8.130 5.252 4.027 6.058 . 0 0 "[ . 1 . 2]" 1
205 1 40 PHE H 1 40 PHE HB3 2.580 . 3.370 2.903 2.474 3.541 0.171 10 0 "[ . 1 . 2]" 1
206 1 40 PHE H 1 40 PHE HB2 2.580 . 3.370 2.420 2.207 2.588 . 0 0 "[ . 1 . 2]" 1
207 1 41 ALA HA 1 44 GLU QB 3.350 . 4.900 2.701 2.598 2.769 . 0 0 "[ . 1 . 2]" 1
208 1 41 ALA MB 1 43 PHE H 3.990 . 6.190 4.556 4.476 4.619 . 0 0 "[ . 1 . 2]" 1
209 1 41 ALA MB 1 44 GLU QB 4.220 . 6.640 3.919 3.786 4.051 . 0 0 "[ . 1 . 2]" 1
210 1 41 ALA MB 1 44 GLU H 4.410 . 7.020 4.613 4.489 4.683 . 0 0 "[ . 1 . 2]" 1
211 1 41 ALA H 1 41 ALA MB 2.610 . 3.420 2.218 2.191 2.229 . 0 0 "[ . 1 . 2]" 1
212 1 41 ALA H 1 44 GLU QB 3.370 . 4.940 5.099 5.004 5.195 0.255 4 0 "[ . 1 . 2]" 1
213 1 42 LYS HA 1 42 LYS QD 3.380 . 4.970 3.617 2.133 4.137 . 0 0 "[ . 1 . 2]" 1
214 1 42 LYS HA 1 42 LYS HG3 2.670 . 3.550 2.873 2.324 3.717 0.167 16 0 "[ . 1 . 2]" 1
215 1 42 LYS HA 1 42 LYS HG2 2.670 . 3.550 2.681 2.396 3.571 0.021 20 0 "[ . 1 . 2]" 1
216 1 42 LYS HA 1 42 LYS QG 2.460 . 3.120 2.367 2.279 2.847 . 0 0 "[ . 1 . 2]" 1
217 1 42 LYS HA 1 45 GLU QB 3.260 . 4.720 3.151 2.588 4.164 . 0 0 "[ . 1 . 2]" 1
218 1 42 LYS QB 1 43 PHE QB 4.780 . 7.760 3.906 3.834 4.000 . 0 0 "[ . 1 . 2]" 1
219 1 42 LYS QD 1 43 PHE H 4.340 . 6.880 4.688 4.274 5.033 . 0 0 "[ . 1 . 2]" 1
220 1 42 LYS HG3 1 43 PHE H 3.860 . 5.930 4.547 4.339 5.033 . 0 0 "[ . 1 . 2]" 1
221 1 42 LYS HG2 1 43 PHE H 3.860 . 5.930 4.584 3.696 5.167 . 0 0 "[ . 1 . 2]" 1
222 1 42 LYS H 1 42 LYS QD 4.010 . 6.230 3.826 2.285 4.509 . 0 0 "[ . 1 . 2]" 1
223 1 42 LYS H 1 42 LYS HG3 2.930 . 4.060 3.037 2.224 4.348 0.288 10 0 "[ . 1 . 2]" 1
224 1 42 LYS H 1 42 LYS HG2 2.930 . 4.060 3.554 2.044 4.406 0.346 10 0 "[ . 1 . 2]" 1
225 1 42 LYS H 1 42 LYS QG 2.830 . 3.870 2.704 2.030 3.899 0.029 10 0 "[ . 1 . 2]" 1
226 1 43 PHE HA 1 45 GLU H 3.430 . 5.060 4.509 4.203 4.698 . 0 0 "[ . 1 . 2]" 1
227 1 43 PHE HA 1 46 GLU QB 3.130 . 4.470 2.567 2.308 2.912 . 0 0 "[ . 1 . 2]" 1
228 1 43 PHE HA 1 46 GLU QG 3.600 . 5.410 3.800 2.848 4.630 . 0 0 "[ . 1 . 2]" 1
229 1 43 PHE HA 1 46 GLU H 3.470 . 5.140 3.432 3.297 3.544 . 0 0 "[ . 1 . 2]" 1
230 1 43 PHE HB3 1 44 GLU H 2.890 . 3.980 2.559 2.471 2.706 . 0 0 "[ . 1 . 2]" 1
231 1 43 PHE HB2 1 44 GLU H 2.890 . 3.980 3.872 3.734 3.968 . 0 0 "[ . 1 . 2]" 1
232 1 43 PHE QB 1 44 GLU H 2.760 . 3.720 2.525 2.442 2.663 . 0 0 "[ . 1 . 2]" 1
233 1 43 PHE H 1 43 PHE QD 3.650 . 5.500 4.166 4.143 4.175 . 0 0 "[ . 1 . 2]" 1
234 1 43 PHE QD 1 44 GLU H 3.650 . 5.500 3.441 3.356 3.523 . 0 0 "[ . 1 . 2]" 1
235 1 43 PHE QD 1 46 GLU QG 3.400 . 5.000 4.952 4.426 5.498 0.498 2 0 "[ . 1 . 2]" 1
236 1 43 PHE QD 1 47 ARG QG 5.400 . 9.010 5.115 2.429 5.937 . 0 0 "[ . 1 . 2]" 1
237 1 43 PHE H 1 43 PHE QE 3.900 . 6.000 6.194 6.163 6.203 0.203 4 0 "[ . 1 . 2]" 1
238 1 43 PHE QE 1 44 GLU H 3.650 . 5.500 5.518 5.443 5.764 0.264 19 0 "[ . 1 . 2]" 1
239 1 43 PHE QE 1 47 ARG QB 5.400 . 9.010 3.607 3.116 4.394 . 0 0 "[ . 1 . 2]" 1
240 1 43 PHE H 1 43 PHE HB3 2.640 . 3.480 2.503 2.448 2.683 . 0 0 "[ . 1 . 2]" 1
241 1 43 PHE H 1 43 PHE HB2 2.640 . 3.480 2.548 2.373 2.622 . 0 0 "[ . 1 . 2]" 1
242 1 43 PHE H 1 44 GLU QG 4.340 . 6.880 4.401 4.244 4.557 . 0 0 "[ . 1 . 2]" 1
243 1 43 PHE H 1 44 GLU H 2.780 . 3.770 2.683 2.570 2.730 . 0 0 "[ . 1 . 2]" 1
244 1 43 PHE H 1 46 GLU QG 4.340 . 6.880 5.590 4.658 6.942 0.062 12 0 "[ . 1 . 2]" 1
245 1 44 GLU HA 1 44 GLU HG3 2.530 . 3.260 3.023 2.835 3.630 0.370 18 0 "[ . 1 . 2]" 1
246 1 44 GLU HA 1 44 GLU HG2 2.530 . 3.260 2.487 2.385 2.796 . 0 0 "[ . 1 . 2]" 1
247 1 44 GLU HA 1 47 ARG HB3 2.930 . 4.060 3.150 2.712 4.255 0.195 19 0 "[ . 1 . 2]" 1
248 1 44 GLU HA 1 47 ARG HB2 2.930 . 4.060 3.288 2.648 3.666 . 0 0 "[ . 1 . 2]" 1
249 1 44 GLU HA 1 47 ARG QB 2.750 . 3.700 2.789 2.576 3.078 . 0 0 "[ . 1 . 2]" 1
250 1 44 GLU QB 1 47 ARG QG 4.780 . 7.760 5.911 4.788 6.256 . 0 0 "[ . 1 . 2]" 1
251 1 44 GLU H 1 44 GLU HG3 2.780 . 3.770 2.550 2.218 3.595 . 0 0 "[ . 1 . 2]" 1
252 1 44 GLU H 1 44 GLU HG2 2.780 . 3.770 3.291 2.273 3.587 . 0 0 "[ . 1 . 2]" 1
253 1 44 GLU H 1 44 GLU QG 2.670 . 3.540 2.268 2.195 2.354 . 0 0 "[ . 1 . 2]" 1
254 1 44 GLU H 1 45 GLU H 2.840 . 3.880 2.782 2.734 2.844 . 0 0 "[ . 1 . 2]" 1
255 1 45 GLU HA 1 45 GLU HG3 2.530 . 3.260 3.136 2.936 3.669 0.409 11 0 "[ . 1 . 2]" 1
256 1 45 GLU HA 1 45 GLU HG2 2.530 . 3.260 2.678 2.400 3.594 0.334 13 0 "[ . 1 . 2]" 1
257 1 45 GLU HA 1 48 ALA MB 3.330 . 4.860 2.990 2.568 3.192 . 0 0 "[ . 1 . 2]" 1
258 1 45 GLU HA 1 48 ALA H 2.930 . 4.060 3.558 3.346 3.649 . 0 0 "[ . 1 . 2]" 1
259 1 45 GLU QB 1 48 ALA MB 4.050 . 6.310 4.271 3.947 4.533 . 0 0 "[ . 1 . 2]" 1
260 1 45 GLU HG3 1 48 ALA MB 4.030 . 6.260 5.503 5.054 5.885 . 0 0 "[ . 1 . 2]" 1
261 1 45 GLU HG2 1 48 ALA MB 4.030 . 6.260 4.975 4.287 6.078 . 0 0 "[ . 1 . 2]" 1
262 1 45 GLU QG 1 48 ALA MB 3.950 . 6.110 4.597 4.083 5.245 . 0 0 "[ . 1 . 2]" 1
263 1 45 GLU H 1 45 GLU HA 2.280 . 2.760 2.818 2.807 2.832 0.072 13 0 "[ . 1 . 2]" 1
264 1 45 GLU H 1 45 GLU QB 2.830 . 3.860 2.437 2.372 2.648 . 0 0 "[ . 1 . 2]" 1
265 1 45 GLU H 1 45 GLU HG3 2.530 . 3.260 2.407 2.148 3.477 0.217 14 0 "[ . 1 . 2]" 1
266 1 45 GLU H 1 45 GLU HG2 2.530 . 3.260 3.018 1.749 3.440 0.180 7 0 "[ . 1 . 2]" 1
267 1 45 GLU H 1 45 GLU QG 2.430 . 3.070 2.080 1.736 2.205 0.054 11 0 "[ . 1 . 2]" 1
268 1 46 GLU HA 1 48 ALA H 3.380 . 4.960 4.427 4.321 4.531 . 0 0 "[ . 1 . 2]" 1
269 1 46 GLU HA 1 49 ARG HB3 3.070 . 4.340 3.910 2.795 4.394 0.054 13 0 "[ . 1 . 2]" 1
270 1 46 GLU HA 1 49 ARG HB2 3.070 . 4.340 3.074 2.304 4.698 0.358 4 0 "[ . 1 . 2]" 1
271 1 46 GLU HA 1 49 ARG QB 2.970 . 4.140 2.685 2.287 3.556 . 0 0 "[ . 1 . 2]" 1
272 1 46 GLU HA 1 49 ARG HG3 3.360 . 4.920 3.746 3.053 5.025 0.105 12 0 "[ . 1 . 2]" 1
273 1 46 GLU HA 1 49 ARG HG2 3.360 . 4.920 4.358 2.260 4.989 0.069 19 0 "[ . 1 . 2]" 1
274 1 46 GLU HA 1 49 ARG QG 3.150 . 4.510 3.346 2.240 3.886 . 0 0 "[ . 1 . 2]" 1
275 1 46 GLU HA 1 49 ARG H 2.730 . 3.660 3.417 3.329 3.629 . 0 0 "[ . 1 . 2]" 1
276 1 46 GLU QG 1 47 ARG H 3.800 . 5.800 4.037 3.698 4.372 . 0 0 "[ . 1 . 2]" 1
277 1 46 GLU H 1 46 GLU QG 2.920 . 4.040 2.974 2.198 4.053 0.013 18 0 "[ . 1 . 2]" 1
278 1 47 ARG HA 1 47 ARG QD 3.710 . 5.620 3.798 2.291 4.166 . 0 0 "[ . 1 . 2]" 1
279 1 47 ARG HA 1 49 ARG H 3.410 . 5.030 4.383 3.941 4.795 . 0 0 "[ . 1 . 2]" 1
280 1 47 ARG HA 1 50 ALA MB 3.000 . 4.210 2.914 2.468 3.633 . 0 0 "[ . 1 . 2]" 1
281 1 47 ARG HA 1 50 ALA H 3.230 . 4.670 3.516 3.353 3.823 . 0 0 "[ . 1 . 2]" 1
282 1 47 ARG HB3 1 48 ALA H 2.750 . 3.700 2.600 2.475 3.425 . 0 0 "[ . 1 . 2]" 1
283 1 47 ARG HB2 1 48 ALA H 2.750 . 3.700 3.662 2.536 3.827 0.127 12 0 "[ . 1 . 2]" 1
284 1 47 ARG QB 1 48 ALA H 2.660 . 3.520 2.482 2.444 2.578 . 0 0 "[ . 1 . 2]" 1
285 1 47 ARG QD 1 48 ALA HA 4.180 . 6.560 5.208 3.397 5.967 . 0 0 "[ . 1 . 2]" 1
286 1 47 ARG QD 1 48 ALA MB 4.850 . 7.900 5.192 4.228 6.096 . 0 0 "[ . 1 . 2]" 1
287 1 47 ARG QG 1 48 ALA H 3.640 . 5.480 3.705 3.563 4.383 . 0 0 "[ . 1 . 2]" 1
288 1 47 ARG H 1 47 ARG HB3 2.530 . 3.260 2.679 2.509 3.533 0.273 19 0 "[ . 1 . 2]" 1
289 1 47 ARG H 1 47 ARG HB2 2.530 . 3.260 2.440 2.176 2.525 . 0 0 "[ . 1 . 2]" 1
290 1 47 ARG H 1 47 ARG HD3 3.660 . 5.530 5.012 4.713 5.909 0.379 12 0 "[ . 1 . 2]" 1
291 1 47 ARG H 1 47 ARG HD2 3.660 . 5.530 5.092 3.987 5.891 0.361 9 0 "[ . 1 . 2]" 1
292 1 47 ARG H 1 47 ARG QG 3.110 . 4.430 3.782 2.336 3.958 . 0 0 "[ . 1 . 2]" 1
293 1 47 ARG H 1 48 ALA H 2.580 . 3.370 2.687 2.556 2.764 . 0 0 "[ . 1 . 2]" 1
294 1 47 ARG H 1 49 ARG H 3.090 . 4.380 4.109 3.949 4.239 . 0 0 "[ . 1 . 2]" 1
295 1 48 ALA HA 1 51 LYS HB3 3.200 . 4.600 4.158 2.727 4.871 0.271 12 0 "[ . 1 . 2]" 1
296 1 48 ALA HA 1 51 LYS HB2 3.200 . 4.600 3.255 2.352 4.499 . 0 0 "[ . 1 . 2]" 1
297 1 48 ALA HA 1 51 LYS QB 3.030 . 4.260 3.015 2.325 3.872 . 0 0 "[ . 1 . 2]" 1
298 1 48 ALA MB 1 49 ARG H 2.930 . 4.070 2.585 2.344 2.859 . 0 0 "[ . 1 . 2]" 1
299 1 48 ALA MB 1 50 ALA H 3.540 . 5.290 4.440 4.203 4.533 . 0 0 "[ . 1 . 2]" 1
300 1 48 ALA H 1 48 ALA HA 2.310 . 2.830 2.827 2.812 2.863 0.033 19 0 "[ . 1 . 2]" 1
301 1 48 ALA H 1 48 ALA MB 2.610 . 3.420 2.230 2.212 2.244 . 0 0 "[ . 1 . 2]" 1
302 1 49 ARG HB3 1 50 ALA H 2.980 . 4.160 3.628 3.457 3.942 . 0 0 "[ . 1 . 2]" 1
303 1 49 ARG HB2 1 50 ALA H 2.980 . 4.160 3.107 2.615 4.279 0.119 14 0 "[ . 1 . 2]" 1
304 1 49 ARG QD 1 50 ALA H 4.340 . 6.880 4.739 3.897 5.278 . 0 0 "[ . 1 . 2]" 1
305 1 49 ARG HG3 1 50 ALA H 3.380 . 4.960 4.203 2.966 4.930 . 0 0 "[ . 1 . 2]" 1
306 1 49 ARG HG2 1 50 ALA H 3.380 . 4.960 4.273 1.994 5.115 0.155 13 0 "[ . 1 . 2]" 1
307 1 49 ARG QG 1 50 ALA H 3.260 . 4.720 3.671 1.965 4.270 . 0 0 "[ . 1 . 2]" 1
308 1 49 ARG H 1 49 ARG HB3 2.550 . 3.300 3.196 2.096 3.548 0.248 11 0 "[ . 1 . 2]" 1
309 1 49 ARG H 1 49 ARG HB2 2.550 . 3.300 2.621 2.320 3.514 0.214 4 0 "[ . 1 . 2]" 1
310 1 49 ARG H 1 49 ARG QB 2.460 . 3.120 2.268 2.077 2.328 . 0 0 "[ . 1 . 2]" 1
311 1 49 ARG H 1 49 ARG QD 4.270 . 6.740 3.833 3.592 4.251 . 0 0 "[ . 1 . 2]" 1
312 1 49 ARG H 1 49 ARG HG3 2.850 . 3.900 2.881 2.294 4.139 0.239 2 0 "[ . 1 . 2]" 1
313 1 49 ARG H 1 49 ARG HG2 2.850 . 3.900 3.277 2.384 3.613 . 0 0 "[ . 1 . 2]" 1
314 1 49 ARG H 1 49 ARG QG 2.420 . 3.050 2.454 2.266 3.044 . 0 0 "[ . 1 . 2]" 1
315 1 49 ARG H 1 50 ALA MB 3.760 . 5.720 4.331 4.186 4.466 . 0 0 "[ . 1 . 2]" 1
316 1 50 ALA HA 1 51 LYS H 2.400 . 3.000 3.068 2.785 3.423 0.423 19 0 "[ . 1 . 2]" 1
317 1 50 ALA HA 1 52 TRP H 3.140 . 4.490 3.203 2.870 4.118 . 0 0 "[ . 1 . 2]" 1
318 1 50 ALA HA 1 53 ASP QB 3.800 . 5.800 5.264 2.469 5.923 0.123 11 0 "[ . 1 . 2]" 1
319 1 50 ALA MB 1 51 LYS H 2.300 . 2.800 3.460 2.571 3.696 0.896 4 18 "[***+****** **-**** *]" 1
320 1 50 ALA MB 1 52 TRP H 3.450 . 5.110 3.998 2.541 5.009 . 0 0 "[ . 1 . 2]" 1
321 1 50 ALA H 1 50 ALA MB 2.610 . 3.420 2.272 2.205 2.386 . 0 0 "[ . 1 . 2]" 1
322 1 50 ALA H 1 51 LYS H 2.710 . 3.620 2.755 2.296 3.035 . 0 0 "[ . 1 . 2]" 1
323 1 50 ALA H 1 52 TRP H 3.290 . 4.780 4.781 4.478 4.967 0.187 11 0 "[ . 1 . 2]" 1
324 1 51 LYS HA 1 51 LYS QD 3.420 . 5.050 3.772 2.171 4.264 . 0 0 "[ . 1 . 2]" 1
325 1 51 LYS HA 1 51 LYS QG 2.760 . 3.720 2.345 2.223 3.291 . 0 0 "[ . 1 . 2]" 1
326 1 51 LYS HA 1 52 TRP H 2.300 . 2.800 2.980 2.698 3.090 0.290 10 0 "[ . 1 . 2]" 1
327 1 51 LYS HB3 1 51 LYS QE 4.340 . 6.880 3.820 2.193 4.239 . 0 0 "[ . 1 . 2]" 1
328 1 51 LYS HB3 1 52 TRP H 3.020 . 4.240 4.117 3.813 4.416 0.176 10 0 "[ . 1 . 2]" 1
329 1 51 LYS HB2 1 51 LYS QE 4.340 . 6.880 3.895 2.822 4.250 . 0 0 "[ . 1 . 2]" 1
330 1 51 LYS HB2 1 52 TRP H 3.020 . 4.240 4.236 3.744 4.559 0.319 15 0 "[ . 1 . 2]" 1
331 1 51 LYS QD 1 52 TRP H 4.340 . 6.880 5.631 4.756 5.958 . 0 0 "[ . 1 . 2]" 1
332 1 51 LYS HG3 1 52 TRP H 3.900 . 6.000 4.999 3.556 5.752 . 0 0 "[ . 1 . 2]" 1
333 1 51 LYS HG2 1 52 TRP H 3.900 . 6.000 4.804 3.574 5.246 . 0 0 "[ . 1 . 2]" 1
334 1 51 LYS QG 1 52 TRP H 3.740 . 5.690 4.339 3.176 4.542 . 0 0 "[ . 1 . 2]" 1
335 1 51 LYS H 1 51 LYS HA 2.350 . 2.900 2.883 2.337 2.959 0.059 7 0 "[ . 1 . 2]" 1
336 1 51 LYS H 1 51 LYS HB3 2.940 . 4.090 3.116 2.605 3.698 . 0 0 "[ . 1 . 2]" 1
337 1 51 LYS H 1 51 LYS HB2 2.940 . 4.090 2.560 2.281 3.592 . 0 0 "[ . 1 . 2]" 1
338 1 51 LYS H 1 51 LYS QB 2.810 . 3.830 2.387 2.244 2.760 . 0 0 "[ . 1 . 2]" 1
339 1 51 LYS H 1 51 LYS QD 4.340 . 6.880 4.316 3.660 4.937 . 0 0 "[ . 1 . 2]" 1
340 1 51 LYS H 1 51 LYS QE 4.030 . 6.270 5.461 4.512 6.436 0.166 15 0 "[ . 1 . 2]" 1
341 1 51 LYS H 1 51 LYS HG3 3.270 . 4.740 3.865 2.661 4.717 . 0 0 "[ . 1 . 2]" 1
342 1 51 LYS H 1 51 LYS HG2 3.270 . 4.740 4.096 1.911 4.783 0.043 19 0 "[ . 1 . 2]" 1
343 1 51 LYS H 1 51 LYS QG 3.030 . 4.270 3.433 1.896 4.183 . 0 0 "[ . 1 . 2]" 1
344 1 51 LYS H 1 52 TRP H 2.640 . 3.480 2.704 2.448 3.048 . 0 0 "[ . 1 . 2]" 1
345 1 51 LYS H 1 53 ASP H 3.450 . 5.100 4.711 3.980 5.243 0.143 4 0 "[ . 1 . 2]" 1
346 1 52 TRP HA 1 53 ASP H 2.400 . 3.000 2.971 2.102 3.452 0.452 1 0 "[ . 1 . 2]" 1
347 1 52 TRP HB3 1 53 ASP H 2.780 . 3.770 3.951 3.641 4.357 0.587 4 1 "[ +. 1 . 2]" 1
348 1 52 TRP HB2 1 53 ASP H 3.080 . 4.370 4.149 2.927 4.551 0.181 17 0 "[ . 1 . 2]" 1
349 1 52 TRP H 1 52 TRP HB3 2.670 . 3.540 3.196 2.389 3.964 0.424 11 0 "[ . 1 . 2]" 1
350 1 52 TRP H 1 52 TRP HB2 2.570 . 3.340 2.847 2.317 3.763 0.423 2 0 "[ . 1 . 2]" 1
351 1 52 TRP H 1 52 TRP HD1 3.250 . 4.700 4.253 2.365 4.849 0.149 18 0 "[ . 1 . 2]" 1
352 1 52 TRP H 1 53 ASP H 2.710 . 3.620 2.647 1.752 3.735 0.115 15 0 "[ . 1 . 2]" 1
353 1 53 ASP HB3 1 54 THR H 2.750 . 3.700 2.968 1.964 3.765 0.065 13 0 "[ . 1 . 2]" 1
354 1 53 ASP HB2 1 54 THR H 2.750 . 3.700 3.389 2.044 3.871 0.171 13 0 "[ . 1 . 2]" 1
355 1 53 ASP QB 1 54 THR H 2.660 . 3.520 2.629 1.950 3.399 . 0 0 "[ . 1 . 2]" 1
356 1 53 ASP H 1 53 ASP HB3 2.640 . 3.480 2.917 2.432 3.712 0.232 5 0 "[ . 1 . 2]" 1
357 1 53 ASP H 1 53 ASP HB2 2.640 . 3.480 2.765 2.323 3.570 0.090 16 0 "[ . 1 . 2]" 1
358 1 53 ASP H 1 53 ASP QB 2.540 . 3.290 2.407 2.232 2.842 . 0 0 "[ . 1 . 2]" 1
359 1 53 ASP H 1 54 THR MG 3.900 . 6.000 5.872 5.411 6.511 0.511 19 1 "[ . 1 . +2]" 1
360 1 53 ASP H 1 54 THR H 2.980 . 4.160 4.467 4.329 4.568 0.408 12 0 "[ . 1 . 2]" 1
361 1 54 THR HA 1 54 THR MG 2.610 . 3.420 2.619 2.225 3.196 . 0 0 "[ . 1 . 2]" 1
362 1 54 THR HA 1 55 ALA H 2.600 . 3.400 3.435 3.365 3.522 0.122 13 0 "[ . 1 . 2]" 1
363 1 54 THR HA 1 57 ASN HB3 2.800 . 3.800 3.903 2.392 4.419 0.619 8 3 "[ . *+-1 . 2]" 1
364 1 54 THR HA 1 57 ASN HB2 2.800 . 3.800 2.993 2.320 4.392 0.592 16 2 "[ . 1 .+ -2]" 1
365 1 54 THR HB 1 55 ALA H 2.800 . 3.800 3.673 2.539 4.040 0.240 2 0 "[ . 1 . 2]" 1
366 1 54 THR MG 1 55 ALA H 3.520 . 5.250 3.368 1.859 4.209 . 0 0 "[ . 1 . 2]" 1
367 1 54 THR MG 1 56 ASN H 3.900 . 6.000 4.735 4.002 5.394 . 0 0 "[ . 1 . 2]" 1
368 1 54 THR MG 1 57 ASN HB3 4.390 . 6.980 4.567 2.741 6.092 . 0 0 "[ . 1 . 2]" 1
369 1 54 THR MG 1 57 ASN HB2 4.390 . 6.980 3.863 2.294 5.213 . 0 0 "[ . 1 . 2]" 1
370 1 54 THR MG 1 57 ASN QB 4.240 . 6.680 3.588 2.266 4.541 . 0 0 "[ . 1 . 2]" 1
371 1 54 THR MG 1 60 TYR HB3 4.410 . 7.020 5.743 3.809 6.976 . 0 0 "[ . 1 . 2]" 1
372 1 54 THR MG 1 60 TYR HB2 4.410 . 7.020 4.477 2.399 5.792 . 0 0 "[ . 1 . 2]" 1
373 1 54 THR MG 1 60 TYR H 3.900 . 6.000 5.578 3.708 6.068 0.068 15 0 "[ . 1 . 2]" 1
374 1 54 THR H 1 54 THR HB 2.800 . 3.800 2.896 2.261 3.610 . 0 0 "[ . 1 . 2]" 1
375 1 54 THR H 1 54 THR MG 2.790 . 3.780 2.743 2.129 3.791 0.011 7 0 "[ . 1 . 2]" 1
376 1 54 THR H 1 55 ALA MB 3.600 . 5.400 4.311 3.940 4.495 . 0 0 "[ . 1 . 2]" 1
377 1 54 THR H 1 55 ALA H 2.710 . 3.620 2.647 2.261 2.844 . 0 0 "[ . 1 . 2]" 1
378 1 55 ALA HA 1 56 ASN H 2.530 . 3.260 3.449 3.360 3.497 0.237 15 0 "[ . 1 . 2]" 1
379 1 55 ALA HA 1 60 TYR QD 3.650 . 5.500 3.163 2.612 3.773 . 0 0 "[ . 1 . 2]" 1
380 1 55 ALA MB 1 56 ASN HB3 3.990 . 6.190 5.229 5.068 5.462 . 0 0 "[ . 1 . 2]" 1
381 1 55 ALA MB 1 56 ASN HB2 3.990 . 6.190 4.483 4.218 4.772 . 0 0 "[ . 1 . 2]" 1
382 1 55 ALA MB 1 56 ASN QB 3.840 . 5.890 4.236 4.021 4.404 . 0 0 "[ . 1 . 2]" 1
383 1 55 ALA MB 1 56 ASN HD21 3.650 . 5.500 3.560 2.693 5.107 . 0 0 "[ . 1 . 2]" 1
384 1 55 ALA MB 1 56 ASN HD22 2.950 . 4.100 3.686 3.280 4.311 0.211 16 0 "[ . 1 . 2]" 1
385 1 55 ALA MB 1 56 ASN H 2.930 . 4.070 2.850 2.592 3.108 . 0 0 "[ . 1 . 2]" 1
386 1 55 ALA MB 1 60 TYR QE 2.950 . 4.100 3.924 3.377 4.212 0.112 16 0 "[ . 1 . 2]" 1
387 1 55 ALA H 1 55 ALA MB 2.610 . 3.420 2.219 2.172 2.240 . 0 0 "[ . 1 . 2]" 1
388 1 55 ALA H 1 56 ASN H 2.660 . 3.520 2.631 2.528 2.693 . 0 0 "[ . 1 . 2]" 1
389 1 56 ASN HB3 1 56 ASN HD21 2.600 . 3.410 3.067 2.252 3.420 0.010 10 0 "[ . 1 . 2]" 1
390 1 56 ASN HB3 1 56 ASN HD22 2.820 . 3.840 3.845 3.501 4.000 0.160 10 0 "[ . 1 . 2]" 1
391 1 56 ASN HB3 1 57 ASN H 3.030 . 4.270 4.186 3.975 4.349 0.079 16 0 "[ . 1 . 2]" 1
392 1 56 ASN HB2 1 56 ASN HD21 2.600 . 3.410 3.260 2.264 3.478 0.068 12 0 "[ . 1 . 2]" 1
393 1 56 ASN HB2 1 56 ASN HD22 2.820 . 3.840 3.932 3.514 4.033 0.193 12 0 "[ . 1 . 2]" 1
394 1 56 ASN HB2 1 57 ASN H 3.030 . 4.270 3.486 3.199 3.766 . 0 0 "[ . 1 . 2]" 1
395 1 56 ASN QB 1 56 ASN HD21 2.460 . 3.130 2.738 2.219 2.962 . 0 0 "[ . 1 . 2]" 1
396 1 56 ASN QB 1 56 ASN HD22 2.730 . 3.670 3.451 3.270 3.525 . 0 0 "[ . 1 . 2]" 1
397 1 56 ASN QB 1 57 ASN H 2.860 . 3.930 3.320 3.099 3.530 . 0 0 "[ . 1 . 2]" 1
398 1 56 ASN H 1 56 ASN HB3 2.600 . 3.410 3.599 3.571 3.644 0.234 12 0 "[ . 1 . 2]" 1
399 1 56 ASN H 1 56 ASN HB2 2.600 . 3.410 2.393 2.320 2.603 . 0 0 "[ . 1 . 2]" 1
400 1 56 ASN H 1 56 ASN QB 2.480 . 3.170 2.360 2.292 2.548 . 0 0 "[ . 1 . 2]" 1
401 1 56 ASN H 1 56 ASN HD21 3.680 . 5.570 3.419 2.850 4.738 . 0 0 "[ . 1 . 2]" 1
402 1 56 ASN H 1 56 ASN HD22 3.830 . 5.860 4.234 3.920 4.721 . 0 0 "[ . 1 . 2]" 1
403 1 56 ASN H 1 57 ASN HA 3.610 . 5.420 4.741 4.593 4.961 . 0 0 "[ . 1 . 2]" 1
404 1 57 ASN HA 1 57 ASN HD21 3.860 . 5.930 3.601 1.751 4.668 0.039 11 0 "[ . 1 . 2]" 1
405 1 57 ASN HA 1 57 ASN HD22 3.860 . 5.930 4.224 3.299 5.348 . 0 0 "[ . 1 . 2]" 1
406 1 57 ASN HA 1 58 PRO HA 3.210 . 4.630 4.420 4.405 4.474 . 0 0 "[ . 1 . 2]" 1
407 1 57 ASN HA 1 58 PRO HB3 3.610 . 5.420 5.245 4.895 5.588 0.168 6 0 "[ . 1 . 2]" 1
408 1 57 ASN HA 1 58 PRO HB2 3.610 . 5.420 5.383 5.095 5.608 0.188 7 0 "[ . 1 . 2]" 1
409 1 57 ASN HA 1 58 PRO QB 3.540 . 5.280 4.689 4.603 4.784 . 0 0 "[ . 1 . 2]" 1
410 1 57 ASN HA 1 58 PRO HD3 2.100 . 2.400 2.232 2.117 2.324 . 0 0 "[ . 1 . 2]" 1
411 1 57 ASN HA 1 58 PRO HD2 2.100 . 2.400 2.396 2.306 2.562 0.162 17 0 "[ . 1 . 2]" 1
412 1 57 ASN HA 1 58 PRO HG3 3.210 . 4.630 4.414 4.323 4.481 . 0 0 "[ . 1 . 2]" 1
413 1 57 ASN HA 1 58 PRO HG2 3.210 . 4.630 4.508 4.466 4.582 . 0 0 "[ . 1 . 2]" 1
414 1 57 ASN HA 1 58 PRO QG 3.120 . 4.450 3.971 3.934 3.996 . 0 0 "[ . 1 . 2]" 1
415 1 57 ASN HA 1 59 LEU H 3.380 . 4.960 4.070 3.914 4.394 . 0 0 "[ . 1 . 2]" 1
416 1 57 ASN HA 1 60 TYR H 3.610 . 5.420 4.700 4.517 4.892 . 0 0 "[ . 1 . 2]" 1
417 1 57 ASN HB3 1 58 PRO HD3 3.430 . 5.060 3.915 3.562 4.732 . 0 0 "[ . 1 . 2]" 1
418 1 57 ASN HB3 1 58 PRO HD2 3.430 . 5.060 2.741 2.309 4.131 . 0 0 "[ . 1 . 2]" 1
419 1 57 ASN HB3 1 60 TYR HB3 3.640 . 5.490 5.017 3.723 5.498 0.008 11 0 "[ . 1 . 2]" 1
420 1 57 ASN HB3 1 60 TYR HB2 3.640 . 5.490 4.651 3.026 5.304 . 0 0 "[ . 1 . 2]" 1
421 1 57 ASN HB3 1 60 TYR H 3.230 . 4.670 3.655 2.631 4.668 . 0 0 "[ . 1 . 2]" 1
422 1 57 ASN HB2 1 58 PRO HD3 3.430 . 5.060 4.598 3.421 4.860 . 0 0 "[ . 1 . 2]" 1
423 1 57 ASN HB2 1 58 PRO HD2 3.430 . 5.060 3.703 2.272 4.126 . 0 0 "[ . 1 . 2]" 1
424 1 57 ASN HB2 1 60 TYR HB3 3.640 . 5.490 4.423 3.524 5.531 0.041 17 0 "[ . 1 . 2]" 1
425 1 57 ASN HB2 1 60 TYR HB2 3.640 . 5.490 3.855 2.836 5.369 . 0 0 "[ . 1 . 2]" 1
426 1 57 ASN HB2 1 60 TYR H 3.230 . 4.670 3.493 2.882 4.577 . 0 0 "[ . 1 . 2]" 1
427 1 57 ASN QB 1 57 ASN QD 2.540 . 3.290 2.399 2.181 2.830 . 0 0 "[ . 1 . 2]" 1
428 1 57 ASN QB 1 58 PRO QD 3.070 . 4.340 2.433 2.226 3.393 . 0 0 "[ . 1 . 2]" 1
429 1 57 ASN QB 1 58 PRO QG 4.660 . 7.520 4.075 3.740 5.053 . 0 0 "[ . 1 . 2]" 1
430 1 57 ASN QB 1 60 TYR QB 3.200 . 4.600 3.307 2.685 4.204 . 0 0 "[ . 1 . 2]" 1
431 1 57 ASN QB 1 60 TYR H 2.800 . 3.800 3.093 2.610 3.872 0.072 17 0 "[ . 1 . 2]" 1
432 1 57 ASN HD21 1 58 PRO HD3 4.100 . 6.400 5.097 3.513 6.282 . 0 0 "[ . 1 . 2]" 1
433 1 57 ASN HD21 1 58 PRO HD2 4.100 . 6.400 4.068 2.491 4.995 . 0 0 "[ . 1 . 2]" 1
434 1 57 ASN HD22 1 58 PRO HD3 4.100 . 6.400 5.694 4.116 6.651 0.251 17 0 "[ . 1 . 2]" 1
435 1 57 ASN HD22 1 58 PRO HD2 4.100 . 6.400 4.716 2.660 5.532 . 0 0 "[ . 1 . 2]" 1
436 1 57 ASN QD 1 58 PRO QD 3.600 . 5.410 3.638 2.369 4.384 . 0 0 "[ . 1 . 2]" 1
437 1 57 ASN QD 1 59 LEU QB 4.770 . 7.750 4.150 1.783 5.825 0.007 19 0 "[ . 1 . 2]" 1
438 1 57 ASN QD 1 59 LEU QD 5.610 . 9.430 4.041 1.762 5.627 0.028 19 0 "[ . 1 . 2]" 1
439 1 57 ASN QD 1 59 LEU H 3.600 . 5.400 4.515 2.088 5.315 . 0 0 "[ . 1 . 2]" 1
440 1 57 ASN H 1 57 ASN HB3 2.870 . 3.950 3.307 2.096 3.599 . 0 0 "[ . 1 . 2]" 1
441 1 57 ASN H 1 57 ASN HB2 2.870 . 3.950 2.532 2.306 3.581 . 0 0 "[ . 1 . 2]" 1
442 1 57 ASN H 1 57 ASN QB 2.700 . 3.600 2.320 2.068 2.446 . 0 0 "[ . 1 . 2]" 1
443 1 57 ASN H 1 58 PRO HD3 3.290 . 4.780 4.906 4.733 5.008 0.228 20 0 "[ . 1 . 2]" 1
444 1 57 ASN H 1 58 PRO HD2 3.290 . 4.780 4.885 4.767 4.996 0.216 18 0 "[ . 1 . 2]" 1
445 1 58 PRO HA 1 59 LEU H 2.550 . 3.300 3.467 3.411 3.526 0.226 19 0 "[ . 1 . 2]" 1
446 1 58 PRO HA 1 60 TYR QB 3.460 . 5.120 4.592 4.424 4.836 . 0 0 "[ . 1 . 2]" 1
447 1 58 PRO HA 1 60 TYR H 2.820 . 3.840 4.042 3.975 4.163 0.323 18 0 "[ . 1 . 2]" 1
448 1 58 PRO HA 1 61 LYS QB 3.240 . 4.680 3.276 2.531 4.327 . 0 0 "[ . 1 . 2]" 1
449 1 58 PRO HA 1 61 LYS QD 4.070 . 6.340 3.152 2.659 4.355 . 0 0 "[ . 1 . 2]" 1
450 1 58 PRO HA 1 61 LYS HG2 3.630 . 5.460 4.512 2.351 5.162 . 0 0 "[ . 1 . 2]" 1
451 1 58 PRO HA 1 61 LYS H 2.750 . 3.700 3.469 3.217 3.747 0.047 7 0 "[ . 1 . 2]" 1
452 1 58 PRO HA 1 62 GLU H 3.140 . 4.490 4.369 3.712 4.558 0.068 5 0 "[ . 1 . 2]" 1
453 1 58 PRO HB3 1 59 LEU H 2.890 . 3.980 4.112 3.843 4.294 0.314 5 0 "[ . 1 . 2]" 1
454 1 58 PRO HB2 1 59 LEU H 2.890 . 3.980 3.084 2.449 3.618 . 0 0 "[ . 1 . 2]" 1
455 1 58 PRO QB 1 59 LEU H 2.730 . 3.670 2.987 2.423 3.438 . 0 0 "[ . 1 . 2]" 1
456 1 58 PRO QB 1 60 TYR H 3.910 . 6.020 4.781 4.458 4.999 . 0 0 "[ . 1 . 2]" 1
457 1 58 PRO HD3 1 59 LEU H 2.840 . 3.880 4.020 3.876 4.207 0.327 19 0 "[ . 1 . 2]" 1
458 1 58 PRO HD2 1 59 LEU H 2.840 . 3.880 2.905 2.705 3.106 . 0 0 "[ . 1 . 2]" 1
459 1 58 PRO QD 1 59 LEU H 2.740 . 3.690 2.841 2.656 3.024 . 0 0 "[ . 1 . 2]" 1
460 1 58 PRO HG3 1 59 LEU H 3.150 . 4.510 4.369 3.978 4.642 0.132 14 0 "[ . 1 . 2]" 1
461 1 58 PRO HG2 1 59 LEU H 2.850 . 3.910 3.352 2.497 4.046 0.136 17 0 "[ . 1 . 2]" 1
462 1 59 LEU HA 1 59 LEU MD1 2.770 . 3.740 3.022 2.125 3.818 0.078 4 0 "[ . 1 . 2]" 1
463 1 59 LEU HA 1 59 LEU MD2 2.770 . 3.740 2.525 2.118 3.752 0.012 19 0 "[ . 1 . 2]" 1
464 1 59 LEU HA 1 59 LEU QD 2.510 . 3.230 2.147 1.964 2.400 . 0 0 "[ . 1 . 2]" 1
465 1 59 LEU HA 1 60 TYR H 2.660 . 3.520 3.499 3.455 3.523 0.003 20 0 "[ . 1 . 2]" 1
466 1 59 LEU HA 1 61 LYS H 3.210 . 4.630 4.478 4.410 4.607 . 0 0 "[ . 1 . 2]" 1
467 1 59 LEU HA 1 62 GLU QB 3.260 . 4.720 2.616 2.330 3.947 . 0 0 "[ . 1 . 2]" 1
468 1 59 LEU HA 1 62 GLU QG 3.940 . 6.090 3.740 2.119 4.834 . 0 0 "[ . 1 . 2]" 1
469 1 59 LEU HA 1 62 GLU H 2.800 . 3.800 3.425 3.293 3.884 0.084 10 0 "[ . 1 . 2]" 1
470 1 59 LEU HB3 1 60 TYR H 2.760 . 3.730 3.584 2.794 3.857 0.127 5 0 "[ . 1 . 2]" 1
471 1 59 LEU HB2 1 60 TYR H 2.760 . 3.730 2.945 2.710 3.634 . 0 0 "[ . 1 . 2]" 1
472 1 59 LEU MD1 1 60 TYR H 3.750 . 5.700 4.537 3.922 4.776 . 0 0 "[ . 1 . 2]" 1
473 1 59 LEU MD2 1 60 TYR H 4.100 . 6.410 4.399 3.778 4.919 . 0 0 "[ . 1 . 2]" 1
474 1 59 LEU QD 1 60 TYR H 3.910 . 6.020 3.900 3.632 4.244 . 0 0 "[ . 1 . 2]" 1
475 1 59 LEU QD 1 63 ALA H 5.180 . 8.570 4.863 3.232 5.556 . 0 0 "[ . 1 . 2]" 1
476 1 59 LEU H 1 59 LEU HB3 2.570 . 3.340 3.504 2.964 3.594 0.254 11 0 "[ . 1 . 2]" 1
477 1 59 LEU H 1 59 LEU HB2 2.570 . 3.340 2.340 2.186 2.647 . 0 0 "[ . 1 . 2]" 1
478 1 59 LEU H 1 59 LEU QB 2.360 . 2.920 2.305 2.132 2.581 . 0 0 "[ . 1 . 2]" 1
479 1 59 LEU H 1 59 LEU MD1 3.000 . 4.210 3.337 1.881 4.240 0.030 1 0 "[ . 1 . 2]" 1
480 1 59 LEU H 1 59 LEU MD2 3.000 . 4.210 3.089 1.790 4.216 0.006 1 0 "[ . 1 . 2]" 1
481 1 59 LEU H 1 59 LEU HG 2.800 . 3.800 3.184 1.876 4.049 0.249 15 0 "[ . 1 . 2]" 1
482 1 59 LEU H 1 60 TYR HB3 3.650 . 5.500 4.837 4.583 5.036 . 0 0 "[ . 1 . 2]" 1
483 1 59 LEU H 1 60 TYR HB2 3.650 . 5.500 4.984 4.691 5.156 . 0 0 "[ . 1 . 2]" 1
484 1 59 LEU H 1 60 TYR QB 3.450 . 5.110 4.370 4.129 4.480 . 0 0 "[ . 1 . 2]" 1
485 1 59 LEU H 1 60 TYR H 2.510 . 3.230 2.609 2.354 2.739 . 0 0 "[ . 1 . 2]" 1
486 1 60 TYR HA 1 61 LYS H 2.620 . 3.440 3.537 3.514 3.562 0.122 10 0 "[ . 1 . 2]" 1
487 1 60 TYR HA 1 63 ALA MB 2.840 . 3.890 2.893 2.455 3.216 . 0 0 "[ . 1 . 2]" 1
488 1 60 TYR HA 1 63 ALA H 3.070 . 4.340 3.582 3.470 3.727 . 0 0 "[ . 1 . 2]" 1
489 1 60 TYR HB3 1 61 LYS QB 4.340 . 6.880 4.330 3.844 4.631 . 0 0 "[ . 1 . 2]" 1
490 1 60 TYR HB3 1 61 LYS H 2.710 . 3.620 2.469 2.384 2.586 . 0 0 "[ . 1 . 2]" 1
491 1 60 TYR HB3 1 63 ALA MB 3.700 . 5.610 5.213 4.972 5.392 . 0 0 "[ . 1 . 2]" 1
492 1 60 TYR HB2 1 61 LYS QB 4.340 . 6.880 5.738 5.387 5.971 . 0 0 "[ . 1 . 2]" 1
493 1 60 TYR HB2 1 61 LYS H 2.710 . 3.620 3.811 3.720 3.861 0.241 16 0 "[ . 1 . 2]" 1
494 1 60 TYR HB2 1 63 ALA MB 3.700 . 5.610 4.944 4.671 5.224 . 0 0 "[ . 1 . 2]" 1
495 1 60 TYR QB 1 61 LYS H 2.610 . 3.420 2.439 2.360 2.548 . 0 0 "[ . 1 . 2]" 1
496 1 60 TYR QB 1 63 ALA MB 3.590 . 5.380 4.513 4.281 4.725 . 0 0 "[ . 1 . 2]" 1
497 1 60 TYR QD 1 61 LYS H 4.960 . 8.130 3.338 3.021 3.800 . 0 0 "[ . 1 . 2]" 1
498 1 60 TYR H 1 60 TYR HB3 2.510 . 3.230 2.496 2.435 2.631 . 0 0 "[ . 1 . 2]" 1
499 1 60 TYR H 1 60 TYR HB2 2.510 . 3.230 2.566 2.449 2.649 . 0 0 "[ . 1 . 2]" 1
500 1 60 TYR H 1 61 LYS H 2.580 . 3.370 2.690 2.521 2.756 . 0 0 "[ . 1 . 2]" 1
501 1 61 LYS HA 1 61 LYS QD 3.730 . 5.660 4.037 3.899 4.435 . 0 0 "[ . 1 . 2]" 1
502 1 61 LYS HA 1 61 LYS HG3 2.580 . 3.370 3.048 2.482 3.670 0.300 5 0 "[ . 1 . 2]" 1
503 1 61 LYS HA 1 61 LYS HG2 2.640 . 3.480 2.894 2.438 3.674 0.194 3 0 "[ . 1 . 2]" 1
504 1 61 LYS HA 1 63 ALA H 3.020 . 4.240 4.231 4.008 4.386 0.146 16 0 "[ . 1 . 2]" 1
505 1 61 LYS HA 1 64 THR MG 2.930 . 4.070 3.631 2.337 4.197 0.127 10 0 "[ . 1 . 2]" 1
506 1 61 LYS QB 1 62 GLU QG 4.780 . 7.760 4.534 3.173 6.241 . 0 0 "[ . 1 . 2]" 1
507 1 61 LYS QD 1 62 GLU H 4.160 . 6.520 4.540 3.993 4.714 . 0 0 "[ . 1 . 2]" 1
508 1 61 LYS QD 1 64 THR MG 4.400 . 7.000 6.172 5.031 6.692 . 0 0 "[ . 1 . 2]" 1
509 1 61 LYS QE 1 62 GLU H 4.340 . 6.880 5.487 3.902 6.331 . 0 0 "[ . 1 . 2]" 1
510 1 61 LYS HG3 1 62 GLU H 2.930 . 4.060 3.856 2.104 4.279 0.219 10 0 "[ . 1 . 2]" 1
511 1 61 LYS HG2 1 62 GLU H 3.380 . 4.960 4.073 2.076 4.952 . 0 0 "[ . 1 . 2]" 1
512 1 61 LYS H 1 61 LYS QD 3.670 . 5.550 3.886 3.638 4.437 . 0 0 "[ . 1 . 2]" 1
513 1 61 LYS H 1 61 LYS HG3 2.860 . 3.930 2.840 2.105 4.406 0.476 14 0 "[ . 1 . 2]" 1
514 1 61 LYS H 1 61 LYS HG2 2.790 . 3.790 3.293 1.813 4.301 0.511 10 1 "[ . + . 2]" 1
515 1 61 LYS H 1 62 GLU QG 4.340 . 6.880 5.253 3.887 6.349 . 0 0 "[ . 1 . 2]" 1
516 1 61 LYS H 1 62 GLU H 2.690 . 3.590 2.629 2.539 2.710 . 0 0 "[ . 1 . 2]" 1
517 1 61 LYS H 1 63 ALA H 3.340 . 4.880 4.106 3.951 4.224 . 0 0 "[ . 1 . 2]" 1
518 1 62 GLU HA 1 63 ALA H 2.580 . 3.370 3.508 3.486 3.528 0.158 4 0 "[ . 1 . 2]" 1
519 1 62 GLU HA 1 64 THR H 3.090 . 4.380 4.352 4.209 4.543 0.163 19 0 "[ . 1 . 2]" 1
520 1 62 GLU QG 1 63 ALA H 3.650 . 5.510 3.904 1.909 4.408 . 0 0 "[ . 1 . 2]" 1
521 1 62 GLU H 1 62 GLU QG 2.990 . 4.180 3.101 2.110 4.061 . 0 0 "[ . 1 . 2]" 1
522 1 62 GLU H 1 63 ALA H 2.640 . 3.480 2.664 2.603 2.723 . 0 0 "[ . 1 . 2]" 1
523 1 63 ALA HA 1 66 THR HB 2.840 . 3.880 3.252 2.807 3.633 . 0 0 "[ . 1 . 2]" 1
524 1 63 ALA MB 1 64 THR H 2.700 . 3.600 2.529 2.248 2.649 . 0 0 "[ . 1 . 2]" 1
525 1 63 ALA H 1 63 ALA MB 2.610 . 3.420 2.227 2.197 2.246 . 0 0 "[ . 1 . 2]" 1
526 1 63 ALA H 1 64 THR MG 4.150 . 6.510 5.016 3.696 5.880 . 0 0 "[ . 1 . 2]" 1
527 1 63 ALA H 1 64 THR H 2.620 . 3.440 2.669 2.570 2.846 . 0 0 "[ . 1 . 2]" 1
528 1 63 ALA H 1 65 SER H 3.160 . 4.520 4.142 3.986 4.309 . 0 0 "[ . 1 . 2]" 1
529 1 64 THR HA 1 64 THR HB 2.350 . 2.900 2.751 2.389 3.025 0.125 9 0 "[ . 1 . 2]" 1
530 1 64 THR HA 1 64 THR MG 2.770 . 3.740 2.349 2.247 3.188 . 0 0 "[ . 1 . 2]" 1
531 1 64 THR HA 1 66 THR H 3.020 . 4.240 4.212 3.977 4.347 0.107 15 0 "[ . 1 . 2]" 1
532 1 64 THR HA 1 67 PHE HB3 2.890 . 3.980 3.419 2.805 4.136 0.156 9 0 "[ . 1 . 2]" 1
533 1 64 THR HA 1 67 PHE HB2 2.890 . 3.980 3.331 2.481 3.733 . 0 0 "[ . 1 . 2]" 1
534 1 64 THR HA 1 67 PHE QB 2.750 . 3.700 2.896 2.461 3.253 . 0 0 "[ . 1 . 2]" 1
535 1 64 THR HB 1 65 SER H 2.890 . 3.980 3.119 2.465 4.026 0.046 19 0 "[ . 1 . 2]" 1
536 1 64 THR MG 1 65 SER H 3.240 . 4.680 3.633 1.984 3.997 . 0 0 "[ . 1 . 2]" 1
537 1 64 THR H 1 64 THR HB 2.550 . 3.300 3.038 2.473 3.566 0.266 12 0 "[ . 1 . 2]" 1
538 1 64 THR H 1 64 THR MG 2.750 . 3.710 2.944 1.772 3.744 0.034 16 0 "[ . 1 . 2]" 1
539 1 64 THR H 1 66 THR H 3.300 . 4.810 4.126 3.928 4.347 . 0 0 "[ . 1 . 2]" 1
540 1 65 SER HA 1 66 THR H 2.600 . 3.410 3.513 3.487 3.537 0.127 20 0 "[ . 1 . 2]" 1
541 1 65 SER HA 1 68 THR MG 3.430 . 5.070 4.053 3.108 4.580 . 0 0 "[ . 1 . 2]" 1
542 1 65 SER HB3 1 66 THR H 3.290 . 4.780 3.237 2.532 3.996 . 0 0 "[ . 1 . 2]" 1
543 1 65 SER HB2 1 66 THR H 3.290 . 4.780 3.570 2.692 4.012 . 0 0 "[ . 1 . 2]" 1
544 1 65 SER QB 1 66 THR H 3.040 . 4.280 2.813 2.490 3.516 . 0 0 "[ . 1 . 2]" 1
545 1 65 SER QB 1 68 THR MG 4.700 . 7.610 5.224 4.628 5.710 . 0 0 "[ . 1 . 2]" 1
546 1 65 SER H 1 65 SER HB3 2.980 . 4.160 2.804 2.336 3.588 . 0 0 "[ . 1 . 2]" 1
547 1 65 SER H 1 65 SER HB2 2.980 . 4.160 2.765 2.317 3.588 . 0 0 "[ . 1 . 2]" 1
548 1 65 SER H 1 65 SER QB 2.780 . 3.770 2.333 2.204 2.580 . 0 0 "[ . 1 . 2]" 1
549 1 65 SER H 1 66 THR H 2.660 . 3.520 2.678 2.591 2.752 . 0 0 "[ . 1 . 2]" 1
550 1 66 THR HA 1 67 PHE H 2.600 . 3.410 3.538 3.513 3.553 0.143 20 0 "[ . 1 . 2]" 1
551 1 66 THR HA 1 69 ASN HB3 2.800 . 3.800 3.252 2.800 4.071 0.271 19 0 "[ . 1 . 2]" 1
552 1 66 THR HA 1 69 ASN HB2 2.800 . 3.800 3.573 2.506 3.844 0.044 15 0 "[ . 1 . 2]" 1
553 1 66 THR HA 1 69 ASN QB 2.680 . 3.570 2.978 2.484 3.235 . 0 0 "[ . 1 . 2]" 1
554 1 66 THR HB 1 67 PHE H 2.640 . 3.480 2.501 2.403 2.669 . 0 0 "[ . 1 . 2]" 1
555 1 66 THR MG 1 67 PHE H 3.090 . 4.390 3.475 3.283 3.744 . 0 0 "[ . 1 . 2]" 1
556 1 66 THR MG 1 69 ASN HB3 4.410 . 7.020 3.657 3.300 4.352 . 0 0 "[ . 1 . 2]" 1
557 1 66 THR MG 1 69 ASN HB2 4.410 . 7.020 4.568 3.362 4.843 . 0 0 "[ . 1 . 2]" 1
558 1 66 THR H 1 66 THR HB 2.510 . 3.230 2.587 2.484 2.696 . 0 0 "[ . 1 . 2]" 1
559 1 66 THR H 1 66 THR MG 2.970 . 4.140 3.745 3.735 3.754 . 0 0 "[ . 1 . 2]" 1
560 1 66 THR H 1 67 PHE H 2.670 . 3.550 2.687 2.638 2.710 . 0 0 "[ . 1 . 2]" 1
561 1 67 PHE HA 1 68 THR H 2.670 . 3.550 3.535 3.514 3.560 0.010 11 0 "[ . 1 . 2]" 1
562 1 67 PHE HA 1 69 ASN H 3.320 . 4.850 4.235 4.103 4.349 . 0 0 "[ . 1 . 2]" 1
563 1 67 PHE HA 1 70 ILE HB 3.020 . 4.240 3.275 2.774 4.729 0.489 16 0 "[ . 1 . 2]" 1
564 1 67 PHE HA 1 70 ILE MD 3.400 . 5.000 3.306 2.139 3.964 . 0 0 "[ . 1 . 2]" 1
565 1 67 PHE HA 1 70 ILE HG13 3.210 . 4.630 2.988 2.310 3.380 . 0 0 "[ . 1 . 2]" 1
566 1 67 PHE HA 1 70 ILE HG12 3.210 . 4.630 4.501 2.133 4.931 0.301 17 0 "[ . 1 . 2]" 1
567 1 67 PHE HA 1 70 ILE QG 3.040 . 4.280 2.914 2.081 3.325 . 0 0 "[ . 1 . 2]" 1
568 1 67 PHE HA 1 70 ILE MG 3.670 . 5.540 4.496 3.750 5.028 . 0 0 "[ . 1 . 2]" 1
569 1 67 PHE HA 1 70 ILE H 3.020 . 4.240 3.414 3.300 3.688 . 0 0 "[ . 1 . 2]" 1
570 1 67 PHE HA 1 71 THR HB 3.000 . 4.200 4.305 4.214 4.490 0.290 12 0 "[ . 1 . 2]" 1
571 1 67 PHE HA 1 71 THR MG 3.360 . 4.930 4.978 4.751 5.304 0.374 8 0 "[ . 1 . 2]" 1
572 1 67 PHE HB3 1 68 THR H 2.800 . 3.800 2.769 2.519 3.598 . 0 0 "[ . 1 . 2]" 1
573 1 67 PHE HB3 1 70 ILE MD 4.410 . 7.020 5.730 4.526 6.489 . 0 0 "[ . 1 . 2]" 1
574 1 67 PHE HB2 1 68 THR H 2.800 . 3.800 3.635 2.786 3.882 0.082 13 0 "[ . 1 . 2]" 1
575 1 67 PHE HB2 1 70 ILE MD 4.410 . 7.020 5.128 3.672 6.191 . 0 0 "[ . 1 . 2]" 1
576 1 67 PHE QB 1 68 THR MG 4.180 . 6.570 4.800 3.155 5.140 . 0 0 "[ . 1 . 2]" 1
577 1 67 PHE QB 1 68 THR H 2.680 . 3.560 2.580 2.482 2.787 . 0 0 "[ . 1 . 2]" 1
578 1 67 PHE QB 1 70 ILE MD 4.260 . 6.720 4.748 3.521 5.425 . 0 0 "[ . 1 . 2]" 1
579 1 67 PHE H 1 67 PHE HB3 2.530 . 3.260 2.793 2.555 3.536 0.276 18 0 "[ . 1 . 2]" 1
580 1 67 PHE H 1 67 PHE HB2 2.530 . 3.260 2.418 2.162 2.524 . 0 0 "[ . 1 . 2]" 1
581 1 67 PHE H 1 68 THR H 2.710 . 3.620 2.702 2.598 2.758 . 0 0 "[ . 1 . 2]" 1
582 1 68 THR HA 1 68 THR MG 2.770 . 3.740 2.286 2.243 2.328 . 0 0 "[ . 1 . 2]" 1
583 1 68 THR HA 1 69 ASN H 2.580 . 3.370 3.522 3.502 3.538 0.168 17 0 "[ . 1 . 2]" 1
584 1 68 THR HB 1 69 ASN H 2.710 . 3.620 2.770 2.526 3.665 0.045 3 0 "[ . 1 . 2]" 1
585 1 68 THR MG 1 69 ASN H 3.200 . 4.610 3.749 3.644 4.037 . 0 0 "[ . 1 . 2]" 1
586 1 68 THR MG 1 72 TYR QB 4.320 . 6.850 3.610 2.314 5.963 . 0 0 "[ . 1 . 2]" 1
587 1 68 THR H 1 68 THR HB 2.530 . 3.260 2.832 2.675 3.546 0.286 3 0 "[ . 1 . 2]" 1
588 1 68 THR H 1 68 THR MG 2.880 . 3.960 3.510 2.202 3.735 . 0 0 "[ . 1 . 2]" 1
589 1 68 THR H 1 69 ASN H 2.620 . 3.440 2.709 2.600 2.769 . 0 0 "[ . 1 . 2]" 1
590 1 69 ASN HA 1 72 TYR QB 3.420 . 5.040 3.382 2.321 4.977 . 0 0 "[ . 1 . 2]" 1
591 1 69 ASN HB3 1 70 ILE HG13 4.780 . 7.760 3.375 2.963 5.328 . 0 0 "[ . 1 . 2]" 1
592 1 69 ASN HB3 1 70 ILE HG12 4.780 . 7.760 3.504 2.748 3.952 . 0 0 "[ . 1 . 2]" 1
593 1 69 ASN HB3 1 70 ILE MG 4.390 . 6.980 4.987 3.127 5.456 . 0 0 "[ . 1 . 2]" 1
594 1 69 ASN HB3 1 70 ILE H 2.840 . 3.880 2.496 2.305 3.279 . 0 0 "[ . 1 . 2]" 1
595 1 69 ASN HB2 1 70 ILE HG13 4.780 . 7.760 4.931 3.469 6.710 . 0 0 "[ . 1 . 2]" 1
596 1 69 ASN HB2 1 70 ILE HG12 4.780 . 7.760 5.115 3.945 5.411 . 0 0 "[ . 1 . 2]" 1
597 1 69 ASN HB2 1 70 ILE MG 4.390 . 6.980 6.273 4.673 6.618 . 0 0 "[ . 1 . 2]" 1
598 1 69 ASN HB2 1 70 ILE H 2.840 . 3.880 3.761 2.641 3.889 0.009 9 0 "[ . 1 . 2]" 1
599 1 69 ASN QB 1 70 ILE QG 4.300 . 6.800 2.930 2.657 3.655 . 0 0 "[ . 1 . 2]" 1
600 1 69 ASN QB 1 70 ILE MG 4.320 . 6.850 4.792 3.082 5.099 . 0 0 "[ . 1 . 2]" 1
601 1 69 ASN QB 1 70 ILE H 2.760 . 3.720 2.432 2.284 2.537 . 0 0 "[ . 1 . 2]" 1
602 1 69 ASN H 1 69 ASN HB3 2.530 . 3.260 2.557 2.448 3.509 0.249 19 0 "[ . 1 . 2]" 1
603 1 69 ASN H 1 69 ASN HB2 2.530 . 3.260 2.553 2.228 2.633 . 0 0 "[ . 1 . 2]" 1
604 1 69 ASN H 1 69 ASN QD 4.150 . 6.500 4.504 2.974 4.670 . 0 0 "[ . 1 . 2]" 1
605 1 69 ASN H 1 70 ILE H 2.550 . 3.300 2.719 2.674 2.841 . 0 0 "[ . 1 . 2]" 1
606 1 70 ILE HA 1 70 ILE HG13 2.690 . 3.590 3.404 3.274 3.717 0.127 16 0 "[ . 1 . 2]" 1
607 1 70 ILE HA 1 70 ILE HG12 2.690 . 3.590 2.644 2.429 3.624 0.034 16 0 "[ . 1 . 2]" 1
608 1 70 ILE HA 1 70 ILE QG 2.560 . 3.330 2.545 2.371 3.268 . 0 0 "[ . 1 . 2]" 1
609 1 70 ILE HA 1 70 ILE MG 2.770 . 3.740 2.298 2.163 2.358 . 0 0 "[ . 1 . 2]" 1
610 1 70 ILE HA 1 71 THR HA 3.390 . 4.990 4.761 4.679 4.819 . 0 0 "[ . 1 . 2]" 1
611 1 70 ILE HA 1 71 THR H 2.570 . 3.340 3.518 3.500 3.536 0.196 4 0 "[ . 1 . 2]" 1
612 1 70 ILE HB 1 70 ILE MD 2.610 . 3.420 2.444 2.259 2.516 . 0 0 "[ . 1 . 2]" 1
613 1 70 ILE HB 1 71 THR H 2.780 . 3.770 2.481 2.326 3.533 . 0 0 "[ . 1 . 2]" 1
614 1 70 ILE MD 1 71 THR HA 4.410 . 7.020 5.668 4.763 5.894 . 0 0 "[ . 1 . 2]" 1
615 1 70 ILE MD 1 71 THR H 3.400 . 5.000 4.325 3.660 4.549 . 0 0 "[ . 1 . 2]" 1
616 1 70 ILE MD 1 72 TYR H 4.280 . 6.770 5.967 5.617 6.089 . 0 0 "[ . 1 . 2]" 1
617 1 70 ILE HG13 1 71 THR H 3.070 . 4.340 3.528 1.931 3.886 . 0 0 "[ . 1 . 2]" 1
618 1 70 ILE HG13 1 72 TYR H 3.570 . 5.350 5.275 4.367 5.481 0.131 19 0 "[ . 1 . 2]" 1
619 1 70 ILE HG12 1 71 THR H 3.070 . 4.340 4.354 2.569 4.594 0.254 1 0 "[ . 1 . 2]" 1
620 1 70 ILE HG12 1 72 TYR H 3.570 . 5.350 5.527 4.723 5.665 0.315 2 0 "[ . 1 . 2]" 1
621 1 70 ILE QG 1 71 THR HB 4.300 . 6.810 5.203 2.805 5.941 . 0 0 "[ . 1 . 2]" 1
622 1 70 ILE QG 1 72 TYR H 3.510 . 5.220 4.795 4.028 4.936 . 0 0 "[ . 1 . 2]" 1
623 1 70 ILE MG 1 71 THR HA 3.630 . 5.470 3.996 3.680 5.406 . 0 0 "[ . 1 . 2]" 1
624 1 70 ILE MG 1 71 THR H 3.070 . 4.350 3.636 3.500 4.143 . 0 0 "[ . 1 . 2]" 1
625 1 70 ILE MG 1 72 TYR QB 4.670 . 7.540 5.843 5.034 6.569 . 0 0 "[ . 1 . 2]" 1
626 1 70 ILE MG 1 72 TYR H 3.940 . 6.080 4.615 4.385 5.608 . 0 0 "[ . 1 . 2]" 1
627 1 70 ILE H 1 70 ILE HB 2.490 . 3.190 2.786 2.617 3.546 0.356 16 0 "[ . 1 . 2]" 1
628 1 70 ILE H 1 70 ILE MD 2.840 . 3.890 3.620 3.348 3.707 . 0 0 "[ . 1 . 2]" 1
629 1 70 ILE H 1 70 ILE HG13 2.400 . 3.010 2.002 1.799 2.925 . 0 0 "[ . 1 . 2]" 1
630 1 70 ILE H 1 70 ILE HG12 2.400 . 3.010 2.652 1.752 2.866 0.038 16 0 "[ . 1 . 2]" 1
631 1 70 ILE H 1 70 ILE QG 2.260 . 2.730 1.894 1.636 1.994 0.154 12 0 "[ . 1 . 2]" 1
632 1 70 ILE H 1 70 ILE MG 3.000 . 4.210 3.631 2.316 3.766 . 0 0 "[ . 1 . 2]" 1
633 1 70 ILE H 1 71 THR MG 3.880 . 5.970 4.870 4.351 5.926 . 0 0 "[ . 1 . 2]" 1
634 1 70 ILE H 1 71 THR H 2.780 . 3.770 2.579 2.351 2.693 . 0 0 "[ . 1 . 2]" 1
635 1 71 THR HA 1 71 THR HB 2.310 . 2.830 2.786 2.637 3.018 0.188 18 0 "[ . 1 . 2]" 1
636 1 71 THR HA 1 72 TYR H 2.530 . 3.260 3.341 3.227 3.507 0.247 11 0 "[ . 1 . 2]" 1
637 1 71 THR HB 1 72 TYR H 2.730 . 3.660 3.701 2.538 3.954 0.294 1 0 "[ . 1 . 2]" 1
638 1 71 THR MG 1 72 TYR H 3.270 . 4.750 3.074 2.224 4.168 . 0 0 "[ . 1 . 2]" 1
639 1 71 THR MG 1 73 ARG H 3.810 . 5.830 4.691 3.388 5.832 0.002 8 0 "[ . 1 . 2]" 1
640 1 71 THR H 1 71 THR HB 2.460 . 3.120 2.352 2.182 2.697 . 0 0 "[ . 1 . 2]" 1
641 1 71 THR H 1 71 THR MG 2.880 . 3.960 3.088 2.657 3.793 . 0 0 "[ . 1 . 2]" 1
642 1 71 THR H 1 72 TYR H 2.750 . 3.700 2.606 2.458 2.775 . 0 0 "[ . 1 . 2]" 1
643 1 72 TYR HA 1 73 ARG H 2.550 . 3.300 2.763 2.125 3.533 0.233 20 0 "[ . 1 . 2]" 1
644 1 72 TYR QB 1 73 ARG QG 4.710 . 7.620 5.482 3.912 6.285 . 0 0 "[ . 1 . 2]" 1
645 1 72 TYR QD 1 73 ARG H 4.960 . 8.130 3.994 1.791 4.714 . 0 0 "[ . 1 . 2]" 1
646 1 72 TYR H 1 73 ARG HB3 3.770 . 5.750 5.509 4.561 5.933 0.183 11 0 "[ . 1 . 2]" 1
647 1 72 TYR H 1 73 ARG HB2 3.770 . 5.750 4.877 3.903 5.904 0.154 12 0 "[ . 1 . 2]" 1
648 1 72 TYR H 1 73 ARG QB 3.620 . 5.450 4.504 3.811 5.246 . 0 0 "[ . 1 . 2]" 1
649 1 72 TYR H 1 73 ARG H 2.850 . 3.910 3.195 2.259 4.082 0.172 17 0 "[ . 1 . 2]" 1
650 1 73 ARG HB3 1 74 GLY H 3.110 . 4.420 3.626 1.713 4.385 0.087 1 0 "[ . 1 . 2]" 1
651 1 73 ARG HB3 1 75 THR H 3.680 . 5.570 4.517 2.697 5.619 0.049 12 0 "[ . 1 . 2]" 1
652 1 73 ARG HB2 1 74 GLY H 3.110 . 4.420 3.978 2.202 4.600 0.180 15 0 "[ . 1 . 2]" 1
653 1 73 ARG HB2 1 75 THR H 3.680 . 5.570 5.005 3.227 5.658 0.088 5 0 "[ . 1 . 2]" 1
654 1 73 ARG QB 1 75 THR H 3.620 . 5.440 4.118 2.675 4.793 . 0 0 "[ . 1 . 2]" 1
655 1 73 ARG QG 1 74 GLY H 4.160 . 6.520 3.588 2.278 4.570 . 0 0 "[ . 1 . 2]" 1
656 1 73 ARG QG 1 75 THR H 4.340 . 6.880 4.109 2.128 5.918 . 0 0 "[ . 1 . 2]" 1
657 1 73 ARG H 1 73 ARG HB3 2.750 . 3.700 3.248 2.493 3.848 0.148 11 0 "[ . 1 . 2]" 1
658 1 73 ARG H 1 73 ARG HB2 2.750 . 3.700 3.000 2.355 3.585 . 0 0 "[ . 1 . 2]" 1
659 1 73 ARG H 1 73 ARG QB 2.630 . 3.460 2.681 2.249 3.044 . 0 0 "[ . 1 . 2]" 1
660 1 73 ARG H 1 73 ARG QG 3.280 . 4.760 3.786 2.377 4.337 . 0 0 "[ . 1 . 2]" 1
661 1 73 ARG H 1 74 GLY H 2.800 . 3.800 3.191 2.024 4.027 0.227 4 0 "[ . 1 . 2]" 1
662 1 74 GLY H 1 75 THR H 3.320 . 4.850 2.667 2.078 3.951 . 0 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 32
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 70.271
_Distance_constraint_stats_list.Viol_max 0.230
_Distance_constraint_stats_list.Viol_rms 0.0218
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0488
_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 23 PRO 0.541 0.126 4 0 "[ . 1 . 2]"
1 24 GLU 0.035 0.035 13 0 "[ . 1 . 2]"
1 25 CYS 0.123 0.071 20 0 "[ . 1 . 2]"
1 26 LEU 0.784 0.230 1 0 "[ . 1 . 2]"
1 27 ILE 0.945 0.164 19 0 "[ . 1 . 2]"
1 28 TRP 1.256 0.149 16 0 "[ . 1 . 2]"
1 29 LYS 0.201 0.071 20 0 "[ . 1 . 2]"
1 30 LEU 0.854 0.230 1 0 "[ . 1 . 2]"
1 31 LEU 0.403 0.164 19 0 "[ . 1 . 2]"
1 32 ILE 1.221 0.149 16 0 "[ . 1 . 2]"
1 33 THR 0.077 0.041 16 0 "[ . 1 . 2]"
1 34 ILE 0.070 0.070 15 0 "[ . 1 . 2]"
1 38 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLU 0.025 0.019 8 0 "[ . 1 . 2]"
1 40 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LYS 0.051 0.051 19 0 "[ . 1 . 2]"
1 43 PHE 0.025 0.019 8 0 "[ . 1 . 2]"
1 44 GLU 0.085 0.032 8 0 "[ . 1 . 2]"
1 45 GLU 0.098 0.030 13 0 "[ . 1 . 2]"
1 46 GLU 0.051 0.051 19 0 "[ . 1 . 2]"
1 47 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 ALA 0.085 0.032 8 0 "[ . 1 . 2]"
1 49 ARG 0.098 0.030 13 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 23 PRO O 1 27 ILE H 2.000 . 2.300 2.276 2.081 2.426 0.126 4 0 "[ . 1 . 2]" 2
2 1 23 PRO O 1 27 ILE N 3.000 2.700 3.300 3.215 3.029 3.345 0.045 4 0 "[ . 1 . 2]" 2
3 1 24 GLU O 1 28 TRP H 2.000 . 2.300 1.993 1.765 2.167 0.035 13 0 "[ . 1 . 2]" 2
4 1 24 GLU O 1 28 TRP N 3.000 2.700 3.300 2.936 2.704 3.113 . 0 0 "[ . 1 . 2]" 2
5 1 25 CYS O 1 29 LYS H 2.000 . 2.300 2.090 1.835 2.371 0.071 20 0 "[ . 1 . 2]" 2
6 1 25 CYS O 1 29 LYS N 3.000 2.700 3.300 3.023 2.784 3.252 . 0 0 "[ . 1 . 2]" 2
7 1 26 LEU O 1 30 LEU H 2.000 . 2.300 2.205 1.908 2.530 0.230 1 0 "[ . 1 . 2]" 2
8 1 26 LEU O 1 30 LEU N 3.000 2.700 3.300 3.085 2.800 3.426 0.126 1 0 "[ . 1 . 2]" 2
9 1 27 ILE O 1 31 LEU H 2.000 . 2.300 2.277 2.124 2.464 0.164 19 0 "[ . 1 . 2]" 2
10 1 27 ILE O 1 31 LEU N 3.000 2.700 3.300 3.176 3.036 3.370 0.070 19 0 "[ . 1 . 2]" 2
11 1 28 TRP O 1 32 ILE H 2.000 . 2.300 2.348 2.205 2.449 0.149 16 0 "[ . 1 . 2]" 2
12 1 28 TRP O 1 32 ILE N 3.000 2.700 3.300 3.262 3.105 3.334 0.034 16 0 "[ . 1 . 2]" 2
13 1 29 LYS O 1 33 THR H 2.000 . 2.300 2.186 1.950 2.341 0.041 16 0 "[ . 1 . 2]" 2
14 1 29 LYS O 1 33 THR N 3.000 2.700 3.300 3.128 2.902 3.266 . 0 0 "[ . 1 . 2]" 2
15 1 30 LEU O 1 34 ILE H 2.000 . 2.300 2.059 1.930 2.370 0.070 15 0 "[ . 1 . 2]" 2
16 1 30 LEU O 1 34 ILE N 3.000 2.700 3.300 3.010 2.889 3.220 . 0 0 "[ . 1 . 2]" 2
17 1 38 LYS O 1 42 LYS H 2.000 . 2.400 2.122 1.776 2.334 . 0 0 "[ . 1 . 2]" 2
18 1 38 LYS O 1 42 LYS N 3.000 2.400 3.600 3.047 2.702 3.251 . 0 0 "[ . 1 . 2]" 2
19 1 39 GLU O 1 43 PHE H 2.000 . 2.400 2.158 1.914 2.419 0.019 8 0 "[ . 1 . 2]" 2
20 1 39 GLU O 1 43 PHE N 3.000 2.400 3.600 3.083 2.840 3.344 . 0 0 "[ . 1 . 2]" 2
21 1 40 PHE O 1 44 GLU H 2.000 . 2.400 2.116 1.887 2.346 . 0 0 "[ . 1 . 2]" 2
22 1 40 PHE O 1 44 GLU N 3.000 2.400 3.600 3.052 2.832 3.284 . 0 0 "[ . 1 . 2]" 2
23 1 41 ALA O 1 45 GLU H 2.000 . 2.400 2.156 1.887 2.367 . 0 0 "[ . 1 . 2]" 2
24 1 41 ALA O 1 45 GLU N 3.000 2.400 3.600 3.097 2.854 3.271 . 0 0 "[ . 1 . 2]" 2
25 1 42 LYS O 1 46 GLU H 2.000 . 2.400 2.066 1.756 2.451 0.051 19 0 "[ . 1 . 2]" 2
26 1 42 LYS O 1 46 GLU N 3.000 2.400 3.600 2.974 2.637 3.308 . 0 0 "[ . 1 . 2]" 2
27 1 43 PHE O 1 47 ARG H 2.000 . 2.400 1.952 1.742 2.226 . 0 0 "[ . 1 . 2]" 2
28 1 43 PHE O 1 47 ARG N 3.000 2.400 3.600 2.836 2.644 3.087 . 0 0 "[ . 1 . 2]" 2
29 1 44 GLU O 1 48 ALA H 2.000 . 2.400 2.280 1.778 2.432 0.032 8 0 "[ . 1 . 2]" 2
30 1 44 GLU O 1 48 ALA N 3.000 2.400 3.600 3.212 2.719 3.366 . 0 0 "[ . 1 . 2]" 2
31 1 45 GLU O 1 49 ARG H 2.000 . 2.400 2.279 1.986 2.430 0.030 13 0 "[ . 1 . 2]" 2
32 1 45 GLU O 1 49 ARG N 3.000 2.400 3.600 3.175 2.948 3.328 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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