NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593027 |
2n34   |
19966 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n34
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 413
_Distance_constraint_stats_list.Viol_count 1295
_Distance_constraint_stats_list.Viol_total 2633.230
_Distance_constraint_stats_list.Viol_max 0.946
_Distance_constraint_stats_list.Viol_rms 0.0617
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0159
_Distance_constraint_stats_list.Viol_average_violations_only 0.1017
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.548 0.090 9 0 "[ . 1 . 2]"
1 3 LEU 0.995 0.096 9 0 "[ . 1 . 2]"
1 4 ARG 2.542 0.499 18 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ARG 0.113 0.078 20 0 "[ . 1 . 2]"
1 7 LEU 0.613 0.130 9 0 "[ . 1 . 2]"
1 8 GLN 3.013 0.121 13 0 "[ . 1 . 2]"
1 9 ASP 5.372 0.152 20 0 "[ . 1 . 2]"
1 10 THR 5.249 0.121 13 0 "[ . 1 . 2]"
1 11 VAL 3.815 0.095 9 0 "[ . 1 . 2]"
1 12 GLY 1.207 0.086 1 0 "[ . 1 . 2]"
1 13 LEU 4.581 0.634 15 2 "[ . 1 + - 2]"
1 14 CYS 0.806 0.097 19 0 "[ . 1 . 2]"
1 15 PHE 0.611 0.097 19 0 "[ . 1 . 2]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 MET 3.679 0.924 20 1 "[ . 1 . +]"
1 18 ARG 6.251 0.924 20 1 "[ . 1 . +]"
1 19 THR 2.283 0.154 20 0 "[ . 1 . 2]"
1 20 TYR 4.432 0.288 13 0 "[ . 1 . 2]"
1 21 SER 2.277 0.143 3 0 "[ . 1 . 2]"
1 22 LYS 0.433 0.093 3 0 "[ . 1 . 2]"
1 23 GLN 1.477 0.121 16 0 "[ . 1 . 2]"
1 24 SER 1.548 0.121 16 0 "[ . 1 . 2]"
1 25 LYS 4.474 0.578 10 1 "[ . + . 2]"
1 26 PRO 2.734 0.578 10 1 "[ . + . 2]"
1 27 LEU 6.331 0.448 18 0 "[ . 1 . 2]"
1 28 PHE 6.615 0.448 18 0 "[ . 1 . 2]"
1 29 SER 2.859 0.426 12 0 "[ . 1 . 2]"
1 30 ASN 2.160 0.135 9 0 "[ . 1 . 2]"
1 31 LYS 1.054 0.100 19 0 "[ . 1 . 2]"
1 32 ARG 8.259 0.901 8 9 "[ **** + 1* . - **]"
1 33 LYS 5.538 0.729 11 3 "[ . 1+- * 2]"
1 34 ILE 5.047 0.529 7 1 "[ . + 1 . 2]"
1 35 HIS 3.742 0.946 18 2 "[ . 1 . +-2]"
1 36 LEU 4.916 0.946 18 2 "[ . 1 . +-2]"
1 37 SER 4.194 0.624 16 1 "[ . 1 .+ 2]"
1 38 GLU 7.159 0.624 16 2 "[ . - 1 .+ 2]"
1 39 LEU 9.321 0.647 12 4 "[ *. 1 + *- 2]"
1 40 MET 6.827 0.820 4 4 "[ +. 1* *. -]"
1 41 LEU 3.796 0.616 10 1 "[ . + . 2]"
1 42 GLU 7.055 0.866 18 4 "[ . - * * . + 2]"
1 43 LYS 4.182 0.577 12 1 "[ . 1 + . 2]"
1 44 CYS 2.070 0.092 17 0 "[ . 1 . 2]"
1 45 PRO 0.209 0.073 15 0 "[ . 1 . 2]"
1 46 PHE 2.661 0.137 15 0 "[ . 1 . 2]"
1 47 PRO 2.519 0.345 15 0 "[ . 1 . 2]"
1 48 ALA 2.840 0.345 15 0 "[ . 1 . 2]"
1 49 GLY 1.831 0.109 17 0 "[ . 1 . 2]"
1 50 SER 2.274 0.209 11 0 "[ . 1 . 2]"
1 51 ASP 2.449 0.100 12 0 "[ . 1 . 2]"
1 52 LEU 2.339 0.101 12 0 "[ . 1 . 2]"
1 53 ALA 0.978 0.109 17 0 "[ . 1 . 2]"
1 54 GLN 1.751 0.374 19 0 "[ . 1 . 2]"
1 55 LYS 2.165 0.750 5 1 "[ + 1 . 2]"
1 56 TRP 3.132 0.095 17 0 "[ . 1 . 2]"
1 57 HIS 1.351 0.096 2 0 "[ . 1 . 2]"
1 58 LEU 2.326 0.750 5 1 "[ + 1 . 2]"
1 59 ILE 1.801 0.256 4 0 "[ . 1 . 2]"
1 60 LYS 5.884 0.940 11 1 "[ . 1+ . 2]"
1 61 GLN 10.599 0.820 4 4 "[ +. 1* *. -]"
1 62 HIS 1.913 0.121 11 0 "[ . 1 . 2]"
1 63 THR 2.461 0.121 11 0 "[ . 1 . 2]"
1 64 ALA 0.840 0.091 9 0 "[ . 1 . 2]"
1 65 PRO 0.289 0.072 16 0 "[ . 1 . 2]"
1 66 VAL 0.562 0.082 12 0 "[ . 1 . 2]"
1 67 SER 0.219 0.082 12 0 "[ . 1 . 2]"
1 68 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER HA 1 3 LEU H . . 3.180 2.614 2.080 3.215 0.035 13 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 LEU QB . . 4.280 4.216 4.006 4.370 0.090 9 0 "[ . 1 . 2]" 1
3 1 2 SER QB 1 3 LEU H . . 4.240 2.717 1.928 4.054 . 0 0 "[ . 1 . 2]" 1
4 1 3 LEU H 1 3 LEU QB . . 3.470 2.943 2.321 3.398 . 0 0 "[ . 1 . 2]" 1
5 1 3 LEU HA 1 4 ARG H . . 2.730 2.530 2.040 2.799 0.069 14 0 "[ . 1 . 2]" 1
6 1 3 LEU QB 1 4 ARG H . . 3.770 2.687 1.972 3.866 0.096 9 0 "[ . 1 . 2]" 1
7 1 4 ARG H 1 4 ARG HB2 . . 3.600 3.307 2.573 4.099 0.499 18 0 "[ . 1 . 2]" 1
8 1 4 ARG HA 1 5 GLN H . . 3.120 2.509 2.140 2.923 . 0 0 "[ . 1 . 2]" 1
9 1 5 GLN H 1 5 GLN QB . . 3.570 2.824 2.164 3.510 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLN H 1 5 GLN QG . . 4.760 3.360 2.030 4.397 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLN QB 1 6 ARG H . . 4.130 2.719 1.872 3.787 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLN QG 1 6 ARG H . . 5.500 3.407 1.834 4.460 . 0 0 "[ . 1 . 2]" 1
13 1 6 ARG HA 1 6 ARG QD . . 4.310 3.555 2.143 4.388 0.078 20 0 "[ . 1 . 2]" 1
14 1 7 LEU H 1 7 LEU HB2 . . 3.890 3.418 2.690 3.969 0.079 2 0 "[ . 1 . 2]" 1
15 1 7 LEU H 1 7 LEU HB3 . . 3.750 3.257 2.518 3.880 0.130 9 0 "[ . 1 . 2]" 1
16 1 7 LEU H 1 7 LEU QD . . 5.210 3.162 1.755 4.103 . 0 0 "[ . 1 . 2]" 1
17 1 7 LEU HA 1 8 GLN H . . 3.070 2.527 2.147 3.149 0.079 14 0 "[ . 1 . 2]" 1
18 1 7 LEU QD 1 8 GLN H . . 5.500 2.899 1.729 3.918 . 0 0 "[ . 1 . 2]" 1
19 1 7 LEU QD 1 8 GLN HA . . 4.220 3.543 2.283 4.206 . 0 0 "[ . 1 . 2]" 1
20 1 8 GLN H 1 8 GLN QG . . 4.360 3.757 2.423 4.424 0.064 18 0 "[ . 1 . 2]" 1
21 1 8 GLN HA 1 8 GLN QG . . 3.640 2.799 2.127 3.609 . 0 0 "[ . 1 . 2]" 1
22 1 8 GLN HA 1 9 ASP H . . 3.220 2.593 2.183 3.314 0.094 15 0 "[ . 1 . 2]" 1
23 1 8 GLN HA 1 10 THR H . . 3.590 3.379 2.750 3.670 0.080 15 0 "[ . 1 . 2]" 1
24 1 8 GLN HA 1 10 THR MG . . 3.100 3.089 2.563 3.220 0.120 15 0 "[ . 1 . 2]" 1
25 1 8 GLN QB 1 10 THR MG . . 4.620 4.200 2.156 4.741 0.121 13 0 "[ . 1 . 2]" 1
26 1 8 GLN QG 1 9 ASP HA . . 4.750 4.321 3.524 4.838 0.088 3 0 "[ . 1 . 2]" 1
27 1 8 GLN QG 1 10 THR MG . . 4.810 4.107 2.772 4.908 0.098 2 0 "[ . 1 . 2]" 1
28 1 9 ASP H 1 9 ASP HB2 . . 3.510 2.735 2.066 3.557 0.047 4 0 "[ . 1 . 2]" 1
29 1 9 ASP H 1 9 ASP HB3 . . 3.380 3.084 2.545 3.532 0.152 20 0 "[ . 1 . 2]" 1
30 1 9 ASP H 1 11 VAL H . . 4.110 4.188 4.154 4.205 0.095 9 0 "[ . 1 . 2]" 1
31 1 9 ASP HA 1 9 ASP HB3 . . 3.010 2.861 2.411 3.048 0.038 7 0 "[ . 1 . 2]" 1
32 1 9 ASP HA 1 10 THR H . . 3.200 3.117 2.635 3.288 0.088 4 0 "[ . 1 . 2]" 1
33 1 9 ASP HA 1 10 THR HA . . 4.620 4.678 4.534 4.707 0.087 7 0 "[ . 1 . 2]" 1
34 1 9 ASP HA 1 10 THR MG . . 5.050 4.641 4.360 4.843 . 0 0 "[ . 1 . 2]" 1
35 1 9 ASP HA 1 11 VAL H . . 5.500 3.381 2.767 4.043 . 0 0 "[ . 1 . 2]" 1
36 1 9 ASP HB3 1 10 THR H . . 4.130 3.859 3.067 4.218 0.088 3 0 "[ . 1 . 2]" 1
37 1 9 ASP HB3 1 11 VAL H . . 5.500 5.184 4.686 5.587 0.087 6 0 "[ . 1 . 2]" 1
38 1 10 THR H 1 10 THR HB . . 3.600 3.073 2.458 3.529 . 0 0 "[ . 1 . 2]" 1
39 1 10 THR H 1 10 THR MG . . 4.560 2.083 1.866 2.387 . 0 0 "[ . 1 . 2]" 1
40 1 10 THR H 1 11 VAL QG . . 5.500 3.389 2.676 4.292 . 0 0 "[ . 1 . 2]" 1
41 1 10 THR HA 1 11 VAL H . . 3.300 3.265 2.997 3.383 0.083 17 0 "[ . 1 . 2]" 1
42 1 10 THR MG 1 11 VAL H . . 5.370 3.515 2.780 4.353 . 0 0 "[ . 1 . 2]" 1
43 1 11 VAL H 1 11 VAL HB . . 3.620 3.388 2.608 3.696 0.076 3 0 "[ . 1 . 2]" 1
44 1 11 VAL H 1 11 VAL QG . . 3.930 2.250 1.802 2.995 . 0 0 "[ . 1 . 2]" 1
45 1 11 VAL H 1 12 GLY H . . 3.920 3.022 1.961 3.974 0.054 6 0 "[ . 1 . 2]" 1
46 1 11 VAL HA 1 12 GLY H . . 3.110 2.819 2.147 3.196 0.086 1 0 "[ . 1 . 2]" 1
47 1 11 VAL HB 1 12 GLY H . . 4.440 4.375 3.956 4.514 0.074 2 0 "[ . 1 . 2]" 1
48 1 11 VAL QG 1 12 GLY H . . 4.720 3.470 2.995 3.919 . 0 0 "[ . 1 . 2]" 1
49 1 12 GLY H 1 13 LEU HA . . 5.500 5.081 4.144 5.573 0.073 13 0 "[ . 1 . 2]" 1
50 1 12 GLY QA 1 13 LEU H . . 3.280 2.409 2.053 3.013 . 0 0 "[ . 1 . 2]" 1
51 1 13 LEU H 1 13 LEU HB2 . . 3.380 3.128 2.205 4.014 0.634 15 1 "[ . 1 + 2]" 1
52 1 13 LEU HA 1 13 LEU MD2 . . 3.600 3.244 2.113 4.193 0.593 17 1 "[ . 1 . + 2]" 1
53 1 13 LEU HA 1 13 LEU HG . . 3.780 2.967 2.285 3.725 . 0 0 "[ . 1 . 2]" 1
54 1 13 LEU HA 1 14 CYS H . . 3.130 2.551 2.163 3.198 0.068 19 0 "[ . 1 . 2]" 1
55 1 13 LEU HB3 1 14 CYS H . . 4.500 3.552 1.801 4.568 0.068 15 0 "[ . 1 . 2]" 1
56 1 14 CYS H 1 14 CYS QB . . 3.740 2.831 2.198 3.428 . 0 0 "[ . 1 . 2]" 1
57 1 14 CYS HA 1 15 PHE H . . 3.330 2.426 2.198 3.031 . 0 0 "[ . 1 . 2]" 1
58 1 14 CYS HA 1 15 PHE QD . . 3.870 3.599 2.728 3.967 0.097 19 0 "[ . 1 . 2]" 1
59 1 14 CYS QB 1 15 PHE H . . 3.910 3.068 2.033 4.002 0.092 9 0 "[ . 1 . 2]" 1
60 1 15 PHE H 1 16 PRO HD2 . . 5.500 4.310 3.384 4.937 . 0 0 "[ . 1 . 2]" 1
61 1 15 PHE H 1 16 PRO HD3 . . 5.500 3.813 2.951 5.239 . 0 0 "[ . 1 . 2]" 1
62 1 16 PRO HA 1 17 MET H . . 3.030 2.367 2.204 2.697 . 0 0 "[ . 1 . 2]" 1
63 1 17 MET H 1 17 MET QB . . 3.490 2.734 2.221 3.466 . 0 0 "[ . 1 . 2]" 1
64 1 17 MET H 1 18 ARG H . . 2.400 2.375 2.038 2.486 0.086 16 0 "[ . 1 . 2]" 1
65 1 17 MET HA 1 17 MET QG . . 3.650 2.533 2.240 3.506 . 0 0 "[ . 1 . 2]" 1
66 1 17 MET HA 1 18 ARG H . . 3.140 3.001 2.522 3.223 0.083 17 0 "[ . 1 . 2]" 1
67 1 17 MET QB 1 18 ARG H . . 4.970 3.752 3.283 3.989 . 0 0 "[ . 1 . 2]" 1
68 1 17 MET QB 1 18 ARG HB2 . . 4.700 4.614 3.543 5.624 0.924 20 1 "[ . 1 . +]" 1
69 1 18 ARG H 1 18 ARG HB2 . . 3.820 2.936 2.515 3.627 . 0 0 "[ . 1 . 2]" 1
70 1 18 ARG H 1 18 ARG HB3 . . 3.640 3.371 2.528 3.886 0.246 3 0 "[ . 1 . 2]" 1
71 1 18 ARG H 1 18 ARG QD . . 4.550 4.202 2.519 4.651 0.101 5 0 "[ . 1 . 2]" 1
72 1 18 ARG H 1 19 THR H . . 3.980 3.345 1.918 4.061 0.081 16 0 "[ . 1 . 2]" 1
73 1 18 ARG HB3 1 19 THR H . . 4.260 3.900 2.873 4.414 0.154 20 0 "[ . 1 . 2]" 1
74 1 19 THR H 1 19 THR HB . . 4.200 3.653 3.375 3.876 . 0 0 "[ . 1 . 2]" 1
75 1 19 THR H 1 19 THR MG . . 4.690 3.070 2.409 3.939 . 0 0 "[ . 1 . 2]" 1
76 1 19 THR H 1 20 TYR H . . 4.190 4.123 3.320 4.275 0.085 19 0 "[ . 1 . 2]" 1
77 1 19 THR HA 1 19 THR HB . . 2.580 2.524 2.166 2.664 0.084 5 0 "[ . 1 . 2]" 1
78 1 19 THR HA 1 19 THR MG . . 3.510 2.645 2.191 3.291 . 0 0 "[ . 1 . 2]" 1
79 1 19 THR HA 1 20 TYR H . . 2.790 2.357 2.042 2.760 . 0 0 "[ . 1 . 2]" 1
80 1 19 THR HB 1 20 TYR H . . 3.890 3.457 2.168 3.967 0.077 12 0 "[ . 1 . 2]" 1
81 1 19 THR MG 1 20 TYR H . . 5.090 3.645 2.639 4.523 . 0 0 "[ . 1 . 2]" 1
82 1 20 TYR H 1 20 TYR HB2 . . 4.140 3.321 2.555 3.986 . 0 0 "[ . 1 . 2]" 1
83 1 20 TYR H 1 20 TYR HB3 . . 3.720 3.477 2.661 4.008 0.288 13 0 "[ . 1 . 2]" 1
84 1 20 TYR H 1 20 TYR QD . . 4.800 3.736 1.964 4.617 . 0 0 "[ . 1 . 2]" 1
85 1 20 TYR H 1 21 SER H . . 2.400 2.202 1.775 2.492 0.092 4 0 "[ . 1 . 2]" 1
86 1 20 TYR HA 1 21 SER H . . 2.940 2.971 2.640 3.030 0.090 3 0 "[ . 1 . 2]" 1
87 1 20 TYR HB3 1 21 SER H . . 4.440 4.308 3.914 4.583 0.143 3 0 "[ . 1 . 2]" 1
88 1 20 TYR QD 1 21 SER H . . 5.090 4.568 3.561 5.008 . 0 0 "[ . 1 . 2]" 1
89 1 22 LYS H 1 23 GLN QB . . 3.590 3.462 3.142 3.621 0.031 20 0 "[ . 1 . 2]" 1
90 1 22 LYS HA 1 23 GLN H . . 2.960 2.591 2.113 3.053 0.093 3 0 "[ . 1 . 2]" 1
91 1 23 GLN H 1 23 GLN QB . . 3.820 2.801 2.266 3.233 . 0 0 "[ . 1 . 2]" 1
92 1 23 GLN H 1 23 GLN QG . . 4.270 3.534 2.024 4.185 . 0 0 "[ . 1 . 2]" 1
93 1 23 GLN HA 1 24 SER H . . 3.100 2.475 2.148 3.182 0.082 3 0 "[ . 1 . 2]" 1
94 1 23 GLN QB 1 24 SER H . . 4.910 3.413 2.009 4.112 . 0 0 "[ . 1 . 2]" 1
95 1 23 GLN QG 1 24 SER QB . . 4.630 4.433 3.227 4.751 0.121 16 0 "[ . 1 . 2]" 1
96 1 24 SER H 1 24 SER QB . . 3.710 2.947 2.477 3.436 . 0 0 "[ . 1 . 2]" 1
97 1 24 SER HA 1 25 LYS H . . 2.430 2.359 2.127 2.510 0.080 17 0 "[ . 1 . 2]" 1
98 1 24 SER QB 1 25 LYS QG . . 4.830 4.345 2.701 4.758 . 0 0 "[ . 1 . 2]" 1
99 1 25 LYS H 1 25 LYS HB2 . . 3.680 3.311 2.374 4.058 0.378 17 0 "[ . 1 . 2]" 1
100 1 25 LYS H 1 25 LYS QG . . 4.700 3.173 2.344 4.084 . 0 0 "[ . 1 . 2]" 1
101 1 25 LYS H 1 26 PRO HD2 . . 5.020 4.009 3.062 4.871 . 0 0 "[ . 1 . 2]" 1
102 1 25 LYS H 1 26 PRO HD3 . . 4.440 3.323 2.360 5.018 0.578 10 1 "[ . + . 2]" 1
103 1 25 LYS HA 1 26 PRO HD2 . . 3.040 2.223 2.076 2.874 . 0 0 "[ . 1 . 2]" 1
104 1 25 LYS HA 1 26 PRO HD3 . . 3.010 2.832 2.244 3.085 0.075 18 0 "[ . 1 . 2]" 1
105 1 25 LYS HB2 1 26 PRO HD2 . . 4.910 4.472 2.251 4.981 0.071 3 0 "[ . 1 . 2]" 1
106 1 26 PRO HA 1 27 LEU H . . 2.710 2.430 2.188 2.770 0.060 6 0 "[ . 1 . 2]" 1
107 1 26 PRO HB2 1 27 LEU H . . 4.630 3.064 2.025 4.425 . 0 0 "[ . 1 . 2]" 1
108 1 26 PRO HB3 1 27 LEU H . . 4.610 3.856 3.338 4.642 0.032 17 0 "[ . 1 . 2]" 1
109 1 26 PRO HD2 1 27 LEU H . . 5.400 5.278 4.638 5.478 0.078 2 0 "[ . 1 . 2]" 1
110 1 26 PRO HD3 1 27 LEU H . . 5.500 5.398 5.025 5.560 0.060 2 0 "[ . 1 . 2]" 1
111 1 26 PRO QG 1 27 LEU HA . . 4.840 4.615 3.943 4.942 0.102 16 0 "[ . 1 . 2]" 1
112 1 27 LEU H 1 27 LEU HB2 . . 4.130 3.402 2.368 4.052 . 0 0 "[ . 1 . 2]" 1
113 1 27 LEU H 1 27 LEU HB3 . . 3.620 3.387 2.048 3.906 0.286 16 0 "[ . 1 . 2]" 1
114 1 27 LEU H 1 27 LEU HG . . 3.920 3.176 2.274 4.006 0.086 17 0 "[ . 1 . 2]" 1
115 1 27 LEU H 1 28 PHE HA . . 5.500 4.953 4.401 5.570 0.070 9 0 "[ . 1 . 2]" 1
116 1 27 LEU H 1 28 PHE QD . . 5.500 4.906 3.554 5.594 0.094 10 0 "[ . 1 . 2]" 1
117 1 27 LEU HA 1 27 LEU QD . . 3.720 3.015 2.048 3.497 . 0 0 "[ . 1 . 2]" 1
118 1 27 LEU HA 1 28 PHE H . . 2.800 2.295 1.997 2.620 . 0 0 "[ . 1 . 2]" 1
119 1 27 LEU HA 1 28 PHE HB2 . . 4.670 4.532 3.973 5.118 0.448 18 0 "[ . 1 . 2]" 1
120 1 27 LEU HA 1 28 PHE HB3 . . 5.020 4.718 3.600 5.102 0.082 17 0 "[ . 1 . 2]" 1
121 1 27 LEU QD 1 28 PHE H . . 5.500 3.255 1.735 4.381 . 0 0 "[ . 1 . 2]" 1
122 1 28 PHE H 1 28 PHE HB2 . . 3.610 3.308 2.877 3.889 0.279 9 0 "[ . 1 . 2]" 1
123 1 28 PHE H 1 28 PHE HB3 . . 3.810 3.212 2.834 3.671 . 0 0 "[ . 1 . 2]" 1
124 1 28 PHE H 1 28 PHE QD . . 4.930 3.989 1.939 4.571 . 0 0 "[ . 1 . 2]" 1
125 1 28 PHE HA 1 28 PHE QD . . 3.570 3.094 2.563 3.672 0.102 1 0 "[ . 1 . 2]" 1
126 1 28 PHE HA 1 29 SER H . . 2.990 2.539 2.107 3.065 0.075 17 0 "[ . 1 . 2]" 1
127 1 28 PHE HB2 1 29 SER H . . 4.370 4.109 2.041 4.451 0.081 12 0 "[ . 1 . 2]" 1
128 1 28 PHE HB3 1 29 SER H . . 4.220 4.072 3.141 4.428 0.208 18 0 "[ . 1 . 2]" 1
129 1 28 PHE QD 1 29 SER H . . 5.150 4.157 2.603 5.017 . 0 0 "[ . 1 . 2]" 1
130 1 29 SER HA 1 29 SER HB3 . . 2.640 2.480 2.222 3.066 0.426 12 0 "[ . 1 . 2]" 1
131 1 29 SER HA 1 30 ASN H . . 3.240 2.590 2.184 3.318 0.078 6 0 "[ . 1 . 2]" 1
132 1 29 SER HB3 1 30 ASN H . . 4.770 3.813 2.105 4.736 . 0 0 "[ . 1 . 2]" 1
133 1 30 ASN H 1 30 ASN HB3 . . 3.540 3.067 2.474 3.675 0.135 9 0 "[ . 1 . 2]" 1
134 1 30 ASN H 1 31 LYS H . . 4.020 2.772 1.755 4.113 0.093 9 0 "[ . 1 . 2]" 1
135 1 30 ASN HA 1 30 ASN HB3 . . 2.930 2.875 2.406 3.049 0.119 15 0 "[ . 1 . 2]" 1
136 1 30 ASN HA 1 31 LYS H . . 3.340 2.894 2.072 3.431 0.091 16 0 "[ . 1 . 2]" 1
137 1 31 LYS H 1 31 LYS QB . . 3.880 2.877 2.323 3.517 . 0 0 "[ . 1 . 2]" 1
138 1 31 LYS H 1 31 LYS QD . . 4.880 3.864 2.409 4.948 0.068 15 0 "[ . 1 . 2]" 1
139 1 31 LYS HA 1 31 LYS QD . . 3.970 3.325 2.181 4.070 0.100 19 0 "[ . 1 . 2]" 1
140 1 31 LYS HA 1 31 LYS QG . . 4.010 2.539 2.244 3.502 . 0 0 "[ . 1 . 2]" 1
141 1 32 ARG H 1 32 ARG HB3 . . 3.180 3.517 2.801 4.081 0.901 8 9 "[ **** + 1* . - **]" 1
142 1 32 ARG H 1 32 ARG QD . . 5.430 4.397 2.299 5.342 . 0 0 "[ . 1 . 2]" 1
143 1 32 ARG H 1 32 ARG QG . . 3.930 3.245 2.202 4.025 0.095 12 0 "[ . 1 . 2]" 1
144 1 33 LYS H 1 33 LYS HA . . 2.830 2.853 2.211 2.923 0.093 3 0 "[ . 1 . 2]" 1
145 1 33 LYS H 1 33 LYS QB . . 3.550 2.699 2.075 3.468 . 0 0 "[ . 1 . 2]" 1
146 1 33 LYS H 1 33 LYS HG2 . . 3.990 3.954 2.795 4.719 0.729 11 3 "[ . 1+- * 2]" 1
147 1 33 LYS H 1 33 LYS QG . . 4.510 3.288 2.572 3.844 . 0 0 "[ . 1 . 2]" 1
148 1 33 LYS H 1 34 ILE HA . . 5.230 4.828 4.253 5.308 0.078 13 0 "[ . 1 . 2]" 1
149 1 33 LYS HA 1 33 LYS QB . . 2.800 2.382 2.139 2.579 . 0 0 "[ . 1 . 2]" 1
150 1 33 LYS HA 1 33 LYS QG . . 3.990 2.600 2.092 3.446 . 0 0 "[ . 1 . 2]" 1
151 1 33 LYS HA 1 34 ILE H . . 3.010 2.519 2.148 3.101 0.091 5 0 "[ . 1 . 2]" 1
152 1 33 LYS QB 1 34 ILE HA . . 4.740 4.446 3.792 4.806 0.066 16 0 "[ . 1 . 2]" 1
153 1 34 ILE H 1 34 ILE HB . . 3.180 2.629 2.124 2.973 . 0 0 "[ . 1 . 2]" 1
154 1 34 ILE H 1 34 ILE HG12 . . 4.510 3.903 2.432 4.585 0.075 12 0 "[ . 1 . 2]" 1
155 1 34 ILE H 1 34 ILE HG13 . . 4.070 3.431 2.066 4.494 0.424 8 0 "[ . 1 . 2]" 1
156 1 34 ILE H 1 35 HIS H . . 4.920 4.421 4.180 4.654 . 0 0 "[ . 1 . 2]" 1
157 1 34 ILE HA 1 34 ILE MD . . 3.810 3.409 2.223 3.911 0.101 13 0 "[ . 1 . 2]" 1
158 1 34 ILE HA 1 34 ILE HG12 . . 4.020 3.192 2.268 3.818 . 0 0 "[ . 1 . 2]" 1
159 1 34 ILE HA 1 34 ILE MG . . 3.700 2.479 2.238 3.289 . 0 0 "[ . 1 . 2]" 1
160 1 34 ILE HA 1 35 HIS H . . 2.970 2.263 2.016 2.553 . 0 0 "[ . 1 . 2]" 1
161 1 34 ILE HA 1 35 HIS HA . . 4.290 4.356 4.249 4.378 0.088 11 0 "[ . 1 . 2]" 1
162 1 34 ILE HA 1 35 HIS QB . . 4.120 3.975 3.754 4.086 . 0 0 "[ . 1 . 2]" 1
163 1 34 ILE HB 1 35 HIS H . . 4.520 3.899 3.409 4.333 . 0 0 "[ . 1 . 2]" 1
164 1 34 ILE HG12 1 35 HIS H . . 5.500 4.636 2.500 5.231 . 0 0 "[ . 1 . 2]" 1
165 1 34 ILE MG 1 35 HIS H . . 4.600 2.363 1.866 3.613 . 0 0 "[ . 1 . 2]" 1
166 1 34 ILE MG 1 38 GLU H . . 4.870 4.119 2.969 4.954 0.084 8 0 "[ . 1 . 2]" 1
167 1 34 ILE MG 1 38 GLU HB2 . . 4.360 3.763 2.548 4.889 0.529 7 1 "[ . + 1 . 2]" 1
168 1 35 HIS H 1 38 GLU H . . 5.330 4.301 3.452 5.269 . 0 0 "[ . 1 . 2]" 1
169 1 35 HIS H 1 38 GLU HB2 . . 5.490 4.474 2.980 5.564 0.074 18 0 "[ . 1 . 2]" 1
170 1 35 HIS HA 1 36 LEU H . . 3.000 2.429 2.113 2.848 . 0 0 "[ . 1 . 2]" 1
171 1 35 HIS HA 1 36 LEU HB2 . . 4.720 4.535 4.114 5.666 0.946 18 2 "[ . 1 . +-2]" 1
172 1 35 HIS HA 1 37 SER H . . 5.500 4.057 2.715 4.722 . 0 0 "[ . 1 . 2]" 1
173 1 35 HIS HA 1 38 GLU H . . 5.300 4.690 2.266 5.372 0.072 17 0 "[ . 1 . 2]" 1
174 1 35 HIS QB 1 36 LEU H . . 4.510 3.150 2.247 3.988 . 0 0 "[ . 1 . 2]" 1
175 1 35 HIS QB 1 37 SER H . . 4.310 2.837 2.096 3.995 . 0 0 "[ . 1 . 2]" 1
176 1 35 HIS QB 1 38 GLU H . . 4.450 2.996 2.035 3.958 . 0 0 "[ . 1 . 2]" 1
177 1 36 LEU H 1 36 LEU HB2 . . 3.510 2.296 1.998 3.507 . 0 0 "[ . 1 . 2]" 1
178 1 36 LEU H 1 36 LEU HB3 . . 4.100 3.027 2.205 3.588 . 0 0 "[ . 1 . 2]" 1
179 1 36 LEU H 1 37 SER H . . 5.170 2.651 1.978 3.079 . 0 0 "[ . 1 . 2]" 1
180 1 36 LEU HA 1 36 LEU HB2 . . 2.860 2.732 2.268 2.955 0.095 10 0 "[ . 1 . 2]" 1
181 1 36 LEU HA 1 36 LEU QD . . 3.280 2.335 1.916 3.278 . 0 0 "[ . 1 . 2]" 1
182 1 36 LEU HA 1 37 SER H . . 3.410 3.425 3.213 3.495 0.085 13 0 "[ . 1 . 2]" 1
183 1 36 LEU HB2 1 37 SER H . . 3.800 3.723 2.928 4.257 0.457 19 0 "[ . 1 . 2]" 1
184 1 36 LEU QD 1 37 SER H . . 4.950 3.882 2.924 4.244 . 0 0 "[ . 1 . 2]" 1
185 1 36 LEU QD 1 38 GLU H . . 5.070 4.847 4.240 5.186 0.116 7 0 "[ . 1 . 2]" 1
186 1 37 SER H 1 37 SER QB . . 3.520 2.766 2.364 3.312 . 0 0 "[ . 1 . 2]" 1
187 1 37 SER H 1 38 GLU H . . 4.130 2.450 1.686 3.312 . 0 0 "[ . 1 . 2]" 1
188 1 37 SER H 1 38 GLU HB2 . . 5.500 4.972 3.683 6.124 0.624 16 1 "[ . 1 .+ 2]" 1
189 1 37 SER HA 1 37 SER QB . . 2.660 2.324 2.148 2.539 . 0 0 "[ . 1 . 2]" 1
190 1 37 SER HA 1 38 GLU H . . 3.440 3.163 2.288 3.532 0.092 12 0 "[ . 1 . 2]" 1
191 1 38 GLU H 1 38 GLU HB2 . . 3.890 2.876 1.946 3.844 . 0 0 "[ . 1 . 2]" 1
192 1 38 GLU H 1 38 GLU HG2 . . 4.250 3.463 2.017 4.332 0.082 5 0 "[ . 1 . 2]" 1
193 1 38 GLU H 1 38 GLU HG3 . . 3.970 3.573 2.710 4.332 0.362 12 0 "[ . 1 . 2]" 1
194 1 38 GLU HA 1 38 GLU HB3 . . 2.850 2.643 2.298 3.062 0.212 12 0 "[ . 1 . 2]" 1
195 1 38 GLU HA 1 38 GLU HG2 . . 3.700 2.842 2.153 3.887 0.187 1 0 "[ . 1 . 2]" 1
196 1 38 GLU HA 1 38 GLU HG3 . . 3.830 3.162 2.341 3.869 0.039 3 0 "[ . 1 . 2]" 1
197 1 38 GLU HB3 1 39 LEU H . . 4.170 3.618 2.478 4.540 0.370 16 0 "[ . 1 . 2]" 1
198 1 39 LEU H 1 39 LEU HB2 . . 3.860 3.217 2.207 3.910 0.050 13 0 "[ . 1 . 2]" 1
199 1 39 LEU H 1 39 LEU MD1 . . 4.210 3.840 1.901 4.817 0.607 4 2 "[ +. 1 - 2]" 1
200 1 39 LEU HA 1 39 LEU MD1 . . 3.460 3.120 2.133 4.107 0.647 12 2 "[ . 1 + -. 2]" 1
201 1 39 LEU HA 1 39 LEU MD2 . . 4.030 2.899 2.077 4.049 0.019 1 0 "[ . 1 . 2]" 1
202 1 39 LEU HA 1 40 MET QG . . 4.210 4.188 3.701 4.308 0.098 13 0 "[ . 1 . 2]" 1
203 1 39 LEU HA 1 61 GLN QB . . 3.290 3.101 2.099 3.402 0.112 17 0 "[ . 1 . 2]" 1
204 1 39 LEU MD2 1 40 MET H . . 5.500 3.839 1.753 5.522 0.022 1 0 "[ . 1 . 2]" 1
205 1 39 LEU MD2 1 61 GLN QG . . 4.830 4.005 2.163 5.089 0.259 9 0 "[ . 1 . 2]" 1
206 1 40 MET H 1 40 MET HB2 . . 4.150 3.521 2.691 4.014 . 0 0 "[ . 1 . 2]" 1
207 1 40 MET H 1 41 LEU H . . 4.260 3.551 2.495 4.358 0.098 16 0 "[ . 1 . 2]" 1
208 1 40 MET H 1 61 GLN HA . . 3.260 2.882 1.815 3.344 0.084 18 0 "[ . 1 . 2]" 1
209 1 40 MET H 1 61 GLN QB . . 3.450 2.624 1.817 3.528 0.078 1 0 "[ . 1 . 2]" 1
210 1 40 MET H 1 61 GLN QG . . 4.150 2.913 1.937 4.238 0.088 5 0 "[ . 1 . 2]" 1
211 1 40 MET HA 1 41 LEU H . . 3.210 2.509 2.064 3.216 0.006 1 0 "[ . 1 . 2]" 1
212 1 40 MET HA 1 61 GLN HA . . 3.730 3.596 2.570 3.834 0.104 6 0 "[ . 1 . 2]" 1
213 1 40 MET HB3 1 61 GLN QG . . 4.130 3.820 2.111 4.950 0.820 4 4 "[ +. 1* *. -]" 1
214 1 41 LEU H 1 41 LEU HB3 . . 3.630 2.740 2.187 3.643 0.013 16 0 "[ . 1 . 2]" 1
215 1 41 LEU H 1 41 LEU QD . . 4.880 3.354 2.099 4.237 . 0 0 "[ . 1 . 2]" 1
216 1 41 LEU H 1 42 GLU H . . 4.630 4.103 2.230 4.675 0.045 4 0 "[ . 1 . 2]" 1
217 1 41 LEU HA 1 41 LEU HB2 . . 2.920 2.311 2.193 2.588 . 0 0 "[ . 1 . 2]" 1
218 1 41 LEU HB2 1 41 LEU HG . . 2.990 2.681 2.288 3.036 0.046 20 0 "[ . 1 . 2]" 1
219 1 41 LEU HB2 1 42 GLU H . . 3.720 3.349 2.399 4.336 0.616 10 1 "[ . + . 2]" 1
220 1 41 LEU HB3 1 42 GLU H . . 4.680 3.751 1.899 4.338 . 0 0 "[ . 1 . 2]" 1
221 1 41 LEU QD 1 42 GLU H . . 4.340 3.113 2.278 3.615 . 0 0 "[ . 1 . 2]" 1
222 1 41 LEU QD 1 42 GLU HA . . 2.960 2.922 2.306 3.057 0.097 9 0 "[ . 1 . 2]" 1
223 1 41 LEU QD 1 43 LYS H . . 4.740 2.830 1.674 4.600 . 0 0 "[ . 1 . 2]" 1
224 1 41 LEU HG 1 42 GLU H . . 4.070 2.940 2.131 4.143 0.073 15 0 "[ . 1 . 2]" 1
225 1 41 LEU HG 1 42 GLU HA . . 4.160 3.881 2.785 4.247 0.087 14 0 "[ . 1 . 2]" 1
226 1 42 GLU H 1 42 GLU HA . . 2.910 2.850 2.180 2.974 0.064 12 0 "[ . 1 . 2]" 1
227 1 42 GLU H 1 42 GLU HG3 . . 3.980 3.419 2.372 4.846 0.866 18 3 "[ . - 1 * . + 2]" 1
228 1 42 GLU H 1 43 LYS H . . 3.310 2.792 1.884 3.383 0.073 7 0 "[ . 1 . 2]" 1
229 1 42 GLU HA 1 42 GLU HG2 . . 4.060 3.202 2.245 4.303 0.243 4 0 "[ . 1 . 2]" 1
230 1 42 GLU HA 1 43 LYS H . . 3.110 2.829 2.214 3.198 0.088 2 0 "[ . 1 . 2]" 1
231 1 43 LYS H 1 43 LYS QB . . 3.810 2.760 2.149 3.259 . 0 0 "[ . 1 . 2]" 1
232 1 43 LYS H 1 43 LYS HB3 . . 3.370 3.215 2.622 3.947 0.577 12 1 "[ . 1 + . 2]" 1
233 1 43 LYS H 1 43 LYS QG . . 4.760 3.887 2.535 4.264 . 0 0 "[ . 1 . 2]" 1
234 1 43 LYS H 1 44 CYS H . . 5.060 3.488 2.250 4.272 . 0 0 "[ . 1 . 2]" 1
235 1 43 LYS H 1 44 CYS HB2 . . 4.170 4.021 3.172 4.255 0.085 6 0 "[ . 1 . 2]" 1
236 1 43 LYS HA 1 43 LYS QD . . 5.030 3.973 2.860 4.408 . 0 0 "[ . 1 . 2]" 1
237 1 43 LYS HA 1 43 LYS QG . . 3.960 2.398 2.091 3.408 . 0 0 "[ . 1 . 2]" 1
238 1 43 LYS HA 1 44 CYS H . . 2.770 2.426 2.062 2.862 0.092 17 0 "[ . 1 . 2]" 1
239 1 43 LYS HA 1 44 CYS HB2 . . 4.800 4.569 4.025 4.890 0.090 1 0 "[ . 1 . 2]" 1
240 1 43 LYS QG 1 44 CYS H . . 4.640 3.831 2.552 4.498 . 0 0 "[ . 1 . 2]" 1
241 1 44 CYS H 1 44 CYS HB2 . . 3.280 2.894 2.055 3.349 0.069 11 0 "[ . 1 . 2]" 1
242 1 44 CYS H 1 44 CYS HB3 . . 3.290 2.925 2.565 3.381 0.091 15 0 "[ . 1 . 2]" 1
243 1 44 CYS HA 1 45 PRO HD2 . . 3.970 2.367 2.174 2.800 . 0 0 "[ . 1 . 2]" 1
244 1 44 CYS HA 1 45 PRO HD3 . . 3.780 2.786 2.231 3.285 . 0 0 "[ . 1 . 2]" 1
245 1 44 CYS HB3 1 46 PHE H . . 5.500 4.210 2.138 5.579 0.079 17 0 "[ . 1 . 2]" 1
246 1 45 PRO HD3 1 46 PHE H . . 4.590 4.055 3.670 4.299 . 0 0 "[ . 1 . 2]" 1
247 1 45 PRO HG2 1 46 PHE H . . 4.670 3.014 2.189 3.383 . 0 0 "[ . 1 . 2]" 1
248 1 45 PRO HG3 1 46 PHE H . . 4.690 4.447 3.826 4.763 0.073 15 0 "[ . 1 . 2]" 1
249 1 46 PHE H 1 46 PHE QB . . 3.520 2.553 2.169 3.202 . 0 0 "[ . 1 . 2]" 1
250 1 46 PHE H 1 47 PRO HD2 . . 4.700 4.775 4.753 4.784 0.084 13 0 "[ . 1 . 2]" 1
251 1 46 PHE H 1 47 PRO HD3 . . 5.500 5.038 4.847 5.191 . 0 0 "[ . 1 . 2]" 1
252 1 46 PHE HA 1 46 PHE QD . . 3.250 2.692 2.194 3.387 0.137 15 0 "[ . 1 . 2]" 1
253 1 46 PHE HA 1 47 PRO HD2 . . 2.950 2.331 2.136 2.664 . 0 0 "[ . 1 . 2]" 1
254 1 46 PHE HA 1 47 PRO HD3 . . 3.280 2.444 2.189 2.646 . 0 0 "[ . 1 . 2]" 1
255 1 46 PHE QB 1 47 PRO HD2 . . 4.070 2.335 2.120 2.521 . 0 0 "[ . 1 . 2]" 1
256 1 46 PHE QB 1 47 PRO HD3 . . 3.870 3.639 3.417 3.794 . 0 0 "[ . 1 . 2]" 1
257 1 46 PHE QB 1 52 LEU QB . . 4.600 2.909 2.277 4.113 . 0 0 "[ . 1 . 2]" 1
258 1 46 PHE QB 1 52 LEU QD . . 4.180 3.603 2.905 4.021 . 0 0 "[ . 1 . 2]" 1
259 1 46 PHE QB 1 53 ALA H . . 4.320 3.348 3.019 3.755 . 0 0 "[ . 1 . 2]" 1
260 1 46 PHE QB 1 53 ALA HA . . 3.760 2.881 2.285 3.481 . 0 0 "[ . 1 . 2]" 1
261 1 46 PHE QB 1 53 ALA MB . . 3.960 2.375 1.999 3.242 . 0 0 "[ . 1 . 2]" 1
262 1 46 PHE QD 1 47 PRO HD2 . . 5.080 3.278 2.113 4.439 . 0 0 "[ . 1 . 2]" 1
263 1 46 PHE QD 1 52 LEU QD . . 4.660 3.423 2.420 4.517 . 0 0 "[ . 1 . 2]" 1
264 1 46 PHE QD 1 53 ALA H . . 5.500 4.220 2.362 4.941 . 0 0 "[ . 1 . 2]" 1
265 1 46 PHE QD 1 53 ALA HA . . 3.480 2.857 2.128 3.568 0.088 12 0 "[ . 1 . 2]" 1
266 1 47 PRO HA 1 48 ALA H . . 2.670 2.298 2.099 2.737 0.067 16 0 "[ . 1 . 2]" 1
267 1 47 PRO HA 1 48 ALA MB . . 4.340 4.068 3.950 4.179 . 0 0 "[ . 1 . 2]" 1
268 1 47 PRO HB2 1 48 ALA H . . 3.900 3.052 2.048 3.899 . 0 0 "[ . 1 . 2]" 1
269 1 47 PRO HB3 1 48 ALA H . . 4.270 3.740 3.256 4.272 0.002 15 0 "[ . 1 . 2]" 1
270 1 47 PRO HG3 1 48 ALA H . . 5.500 5.379 4.513 5.845 0.345 15 0 "[ . 1 . 2]" 1
271 1 48 ALA H 1 48 ALA MB . . 3.170 2.241 2.190 2.462 . 0 0 "[ . 1 . 2]" 1
272 1 48 ALA HA 1 49 GLY H . . 2.730 2.248 2.133 2.800 0.070 9 0 "[ . 1 . 2]" 1
273 1 48 ALA HA 1 49 GLY HA2 . . 4.310 4.367 4.257 4.395 0.085 4 0 "[ . 1 . 2]" 1
274 1 48 ALA HA 1 50 SER H . . 3.950 3.763 3.215 4.025 0.075 1 0 "[ . 1 . 2]" 1
275 1 48 ALA MB 1 49 GLY H . . 3.950 3.176 2.555 3.780 . 0 0 "[ . 1 . 2]" 1
276 1 49 GLY H 1 50 SER H . . 3.940 2.456 2.016 2.917 . 0 0 "[ . 1 . 2]" 1
277 1 49 GLY H 1 53 ALA MB . . 4.100 3.351 2.155 4.209 0.109 17 0 "[ . 1 . 2]" 1
278 1 50 SER H 1 53 ALA H . . 4.920 4.045 3.378 4.634 . 0 0 "[ . 1 . 2]" 1
279 1 50 SER H 1 53 ALA MB . . 3.780 2.922 1.820 3.838 0.058 15 0 "[ . 1 . 2]" 1
280 1 50 SER HA 1 50 SER HB2 . . 2.950 2.828 2.403 3.025 0.075 2 0 "[ . 1 . 2]" 1
281 1 50 SER HA 1 50 SER HB3 . . 2.820 2.574 2.299 3.029 0.209 11 0 "[ . 1 . 2]" 1
282 1 50 SER HA 1 51 ASP H . . 2.810 2.317 2.085 2.553 . 0 0 "[ . 1 . 2]" 1
283 1 50 SER HB2 1 51 ASP H . . 4.280 3.838 2.787 4.320 0.040 9 0 "[ . 1 . 2]" 1
284 1 51 ASP H 1 51 ASP QB . . 3.230 2.232 2.106 2.489 . 0 0 "[ . 1 . 2]" 1
285 1 51 ASP H 1 52 LEU H . . 3.810 2.788 2.411 3.125 . 0 0 "[ . 1 . 2]" 1
286 1 51 ASP H 1 52 LEU QB . . 5.500 4.792 4.032 5.215 . 0 0 "[ . 1 . 2]" 1
287 1 51 ASP H 1 52 LEU HG . . 5.320 4.808 3.936 5.401 0.081 20 0 "[ . 1 . 2]" 1
288 1 51 ASP H 1 53 ALA H . . 5.500 4.294 3.417 4.655 . 0 0 "[ . 1 . 2]" 1
289 1 51 ASP HA 1 51 ASP QB . . 2.740 2.396 2.305 2.550 . 0 0 "[ . 1 . 2]" 1
290 1 51 ASP HA 1 54 GLN QB . . 3.130 2.962 2.241 3.230 0.100 12 0 "[ . 1 . 2]" 1
291 1 51 ASP QB 1 52 LEU H . . 3.460 2.601 2.136 3.344 . 0 0 "[ . 1 . 2]" 1
292 1 51 ASP QB 1 52 LEU HA . . 4.040 4.095 3.694 4.137 0.097 12 0 "[ . 1 . 2]" 1
293 1 51 ASP QB 1 53 ALA H . . 4.970 4.684 4.101 4.915 . 0 0 "[ . 1 . 2]" 1
294 1 52 LEU H 1 52 LEU QB . . 3.390 2.473 1.771 2.639 . 0 0 "[ . 1 . 2]" 1
295 1 52 LEU H 1 52 LEU QD . . 4.050 2.775 1.615 3.528 . 0 0 "[ . 1 . 2]" 1
296 1 52 LEU H 1 52 LEU HG . . 3.390 2.563 1.960 3.491 0.101 12 0 "[ . 1 . 2]" 1
297 1 52 LEU H 1 53 ALA H . . 3.260 2.778 2.486 3.010 . 0 0 "[ . 1 . 2]" 1
298 1 52 LEU H 1 55 LYS QB . . 5.500 4.797 4.274 5.419 . 0 0 "[ . 1 . 2]" 1
299 1 52 LEU HA 1 52 LEU QD . . 3.120 2.328 2.116 2.998 . 0 0 "[ . 1 . 2]" 1
300 1 52 LEU HA 1 52 LEU HG . . 3.750 3.081 2.375 3.816 0.066 17 0 "[ . 1 . 2]" 1
301 1 52 LEU HA 1 55 LYS H . . 4.380 3.548 3.225 4.030 . 0 0 "[ . 1 . 2]" 1
302 1 52 LEU HA 1 55 LYS QB . . 3.230 2.653 2.150 3.266 0.036 1 0 "[ . 1 . 2]" 1
303 1 52 LEU HA 1 56 TRP H . . 4.470 4.091 3.610 4.526 0.056 1 0 "[ . 1 . 2]" 1
304 1 52 LEU QB 1 53 ALA H . . 3.910 2.713 2.365 3.047 . 0 0 "[ . 1 . 2]" 1
305 1 52 LEU QB 1 53 ALA HA . . 4.470 3.947 3.664 4.293 . 0 0 "[ . 1 . 2]" 1
306 1 52 LEU QB 1 53 ALA MB . . 5.290 3.866 3.420 4.099 . 0 0 "[ . 1 . 2]" 1
307 1 52 LEU QB 1 56 TRP H . . 5.290 4.755 4.399 5.018 . 0 0 "[ . 1 . 2]" 1
308 1 52 LEU QD 1 55 LYS QB . . 4.450 3.792 3.173 4.332 . 0 0 "[ . 1 . 2]" 1
309 1 53 ALA H 1 53 ALA MB . . 3.380 2.232 2.149 2.316 . 0 0 "[ . 1 . 2]" 1
310 1 53 ALA H 1 54 GLN H . . 3.550 2.645 2.447 2.976 . 0 0 "[ . 1 . 2]" 1
311 1 53 ALA H 1 54 GLN QB . . 5.070 4.512 3.934 4.814 . 0 0 "[ . 1 . 2]" 1
312 1 53 ALA HA 1 56 TRP H . . 4.040 3.609 2.977 4.027 . 0 0 "[ . 1 . 2]" 1
313 1 53 ALA HA 1 56 TRP HB3 . . 3.480 3.049 2.187 3.551 0.071 12 0 "[ . 1 . 2]" 1
314 1 53 ALA MB 1 54 GLN H . . 3.710 2.491 2.208 2.851 . 0 0 "[ . 1 . 2]" 1
315 1 53 ALA MB 1 54 GLN HA . . 4.420 3.882 3.707 4.087 . 0 0 "[ . 1 . 2]" 1
316 1 53 ALA MB 1 54 GLN QB . . 5.020 4.058 3.497 4.605 . 0 0 "[ . 1 . 2]" 1
317 1 54 GLN H 1 54 GLN QB . . 3.020 2.320 1.944 2.673 . 0 0 "[ . 1 . 2]" 1
318 1 54 GLN H 1 54 GLN HG2 . . 4.980 3.517 1.996 4.652 . 0 0 "[ . 1 . 2]" 1
319 1 54 GLN H 1 54 GLN HG3 . . 4.110 3.210 2.191 4.484 0.374 19 0 "[ . 1 . 2]" 1
320 1 54 GLN HA 1 54 GLN HG2 . . 3.560 2.814 2.297 3.755 0.195 1 0 "[ . 1 . 2]" 1
321 1 54 GLN HA 1 54 GLN HG3 . . 4.160 3.054 2.127 3.905 . 0 0 "[ . 1 . 2]" 1
322 1 54 GLN QB 1 55 LYS H . . 3.520 2.653 2.289 3.586 0.066 1 0 "[ . 1 . 2]" 1
323 1 54 GLN QB 1 56 TRP H . . 5.300 4.758 4.545 5.175 . 0 0 "[ . 1 . 2]" 1
324 1 55 LYS H 1 55 LYS QB . . 3.200 2.248 1.940 2.485 . 0 0 "[ . 1 . 2]" 1
325 1 55 LYS H 1 55 LYS HG2 . . 4.620 3.907 2.855 4.570 . 0 0 "[ . 1 . 2]" 1
326 1 55 LYS H 1 55 LYS HG3 . . 4.250 3.309 2.300 4.355 0.105 5 0 "[ . 1 . 2]" 1
327 1 55 LYS H 1 56 TRP H . . 3.640 2.791 2.180 2.992 . 0 0 "[ . 1 . 2]" 1
328 1 55 LYS H 1 56 TRP HB2 . . 5.500 5.297 4.842 5.593 0.093 11 0 "[ . 1 . 2]" 1
329 1 55 LYS HA 1 58 LEU QD . . 3.940 3.398 2.522 4.081 0.141 17 0 "[ . 1 . 2]" 1
330 1 55 LYS QB 1 56 TRP H . . 3.990 2.841 2.453 3.279 . 0 0 "[ . 1 . 2]" 1
331 1 55 LYS HG2 1 58 LEU QD . . 4.610 3.986 2.561 5.360 0.750 5 1 "[ + 1 . 2]" 1
332 1 56 TRP H 1 56 TRP HB2 . . 3.500 2.647 2.283 3.455 . 0 0 "[ . 1 . 2]" 1
333 1 56 TRP H 1 56 TRP HB3 . . 3.570 2.439 2.173 2.718 . 0 0 "[ . 1 . 2]" 1
334 1 56 TRP H 1 56 TRP HE3 . . 5.500 4.595 3.919 5.126 . 0 0 "[ . 1 . 2]" 1
335 1 56 TRP H 1 58 LEU H . . 4.220 4.181 3.943 4.299 0.079 17 0 "[ . 1 . 2]" 1
336 1 56 TRP HA 1 58 LEU H . . 4.520 4.116 3.586 4.572 0.052 11 0 "[ . 1 . 2]" 1
337 1 56 TRP HA 1 58 LEU QB . . 4.900 4.472 3.760 4.793 . 0 0 "[ . 1 . 2]" 1
338 1 56 TRP HA 1 59 ILE HB . . 4.250 3.523 2.605 4.138 . 0 0 "[ . 1 . 2]" 1
339 1 56 TRP HB2 1 56 TRP HD1 . . 3.720 2.751 2.596 3.662 . 0 0 "[ . 1 . 2]" 1
340 1 56 TRP HB2 1 56 TRP HE3 . . 4.030 4.021 2.747 4.110 0.080 17 0 "[ . 1 . 2]" 1
341 1 56 TRP HB3 1 56 TRP HE3 . . 3.950 2.644 2.505 4.040 0.090 11 0 "[ . 1 . 2]" 1
342 1 56 TRP HB3 1 57 HIS H . . 3.830 2.805 2.482 3.372 . 0 0 "[ . 1 . 2]" 1
343 1 56 TRP HE3 1 57 HIS H . . 3.630 3.151 2.355 3.708 0.078 16 0 "[ . 1 . 2]" 1
344 1 56 TRP HE3 1 57 HIS HA . . 3.490 3.165 2.535 3.555 0.065 12 0 "[ . 1 . 2]" 1
345 1 56 TRP HE3 1 57 HIS QB . . 4.490 3.532 2.412 4.585 0.095 17 0 "[ . 1 . 2]" 1
346 1 57 HIS H 1 57 HIS QB . . 3.140 2.244 2.004 2.641 . 0 0 "[ . 1 . 2]" 1
347 1 57 HIS H 1 57 HIS HD2 . . 5.310 4.561 2.340 5.251 . 0 0 "[ . 1 . 2]" 1
348 1 57 HIS H 1 58 LEU H . . 3.700 2.791 2.560 2.924 . 0 0 "[ . 1 . 2]" 1
349 1 57 HIS HA 1 57 HIS HD2 . . 3.620 2.954 2.141 3.716 0.096 2 0 "[ . 1 . 2]" 1
350 1 57 HIS HA 1 60 LYS H . . 4.700 3.321 2.649 4.158 . 0 0 "[ . 1 . 2]" 1
351 1 57 HIS HA 1 60 LYS QB . . 3.760 3.176 1.967 3.761 0.001 3 0 "[ . 1 . 2]" 1
352 1 57 HIS QB 1 57 HIS HD2 . . 3.200 2.876 2.521 3.243 0.043 4 0 "[ . 1 . 2]" 1
353 1 57 HIS QB 1 58 LEU H . . 3.510 2.995 2.428 3.596 0.086 20 0 "[ . 1 . 2]" 1
354 1 57 HIS QB 1 59 ILE H . . 5.500 4.908 4.583 5.397 . 0 0 "[ . 1 . 2]" 1
355 1 58 LEU H 1 58 LEU QB . . 3.270 2.136 1.981 2.257 . 0 0 "[ . 1 . 2]" 1
356 1 58 LEU H 1 58 LEU QD . . 4.480 3.612 3.179 3.791 . 0 0 "[ . 1 . 2]" 1
357 1 58 LEU HA 1 58 LEU QD . . 3.220 2.518 2.062 3.172 . 0 0 "[ . 1 . 2]" 1
358 1 58 LEU HA 1 58 LEU HG . . 4.200 2.738 2.132 3.740 . 0 0 "[ . 1 . 2]" 1
359 1 58 LEU QB 1 59 ILE H . . 3.240 2.625 2.303 3.125 . 0 0 "[ . 1 . 2]" 1
360 1 59 ILE H 1 59 ILE HB . . 3.010 2.554 2.329 2.750 . 0 0 "[ . 1 . 2]" 1
361 1 59 ILE H 1 59 ILE MD . . 3.980 3.183 1.797 3.752 . 0 0 "[ . 1 . 2]" 1
362 1 59 ILE H 1 59 ILE HG12 . . 3.710 3.243 2.147 3.966 0.256 4 0 "[ . 1 . 2]" 1
363 1 59 ILE H 1 59 ILE HG13 . . 4.140 2.712 1.920 3.852 . 0 0 "[ . 1 . 2]" 1
364 1 59 ILE H 1 59 ILE MG . . 3.770 3.800 3.718 3.839 0.069 2 0 "[ . 1 . 2]" 1
365 1 59 ILE HA 1 59 ILE MD . . 4.280 3.458 2.167 4.022 . 0 0 "[ . 1 . 2]" 1
366 1 59 ILE HA 1 59 ILE HG13 . . 3.820 3.202 2.481 3.882 0.062 16 0 "[ . 1 . 2]" 1
367 1 59 ILE HA 1 59 ILE MG . . 3.500 2.375 2.224 2.554 . 0 0 "[ . 1 . 2]" 1
368 1 59 ILE HB 1 60 LYS H . . 3.720 3.024 2.332 3.784 0.064 14 0 "[ . 1 . 2]" 1
369 1 59 ILE HG13 1 59 ILE MG . . 3.570 2.903 2.229 3.249 . 0 0 "[ . 1 . 2]" 1
370 1 60 LYS H 1 60 LYS QB . . 3.570 2.593 2.073 3.010 . 0 0 "[ . 1 . 2]" 1
371 1 60 LYS H 1 60 LYS HG2 . . 4.450 4.050 2.130 4.812 0.362 4 0 "[ . 1 . 2]" 1
372 1 60 LYS HA 1 60 LYS HD2 . . 4.530 4.185 2.186 5.470 0.940 11 1 "[ . 1+ . 2]" 1
373 1 60 LYS HA 1 60 LYS QE . . 4.390 3.970 2.010 4.490 0.100 20 0 "[ . 1 . 2]" 1
374 1 60 LYS HA 1 60 LYS HG2 . . 3.870 2.969 2.217 3.870 0.000 17 0 "[ . 1 . 2]" 1
375 1 60 LYS QB 1 61 GLN H . . 4.340 2.692 2.117 3.952 . 0 0 "[ . 1 . 2]" 1
376 1 60 LYS QE 1 60 LYS HG2 . . 3.330 2.902 2.196 3.539 0.209 16 0 "[ . 1 . 2]" 1
377 1 60 LYS QE 1 61 GLN QB . . 4.260 4.149 3.129 4.380 0.120 15 0 "[ . 1 . 2]" 1
378 1 61 GLN H 1 61 GLN QB . . 3.240 2.733 2.120 3.345 0.105 16 0 "[ . 1 . 2]" 1
379 1 61 GLN H 1 61 GLN QG . . 3.990 3.351 1.829 4.080 0.090 12 0 "[ . 1 . 2]" 1
380 1 61 GLN H 1 62 HIS H . . 4.300 3.766 2.108 4.394 0.094 4 0 "[ . 1 . 2]" 1
381 1 61 GLN HA 1 61 GLN QG . . 3.400 2.674 2.124 3.470 0.070 8 0 "[ . 1 . 2]" 1
382 1 61 GLN HA 1 62 HIS H . . 3.340 2.726 2.252 3.435 0.095 11 0 "[ . 1 . 2]" 1
383 1 61 GLN HA 1 62 HIS HA . . 4.650 4.520 4.167 4.716 0.066 15 0 "[ . 1 . 2]" 1
384 1 61 GLN QB 1 62 HIS H . . 4.320 3.185 1.808 4.157 . 0 0 "[ . 1 . 2]" 1
385 1 61 GLN QB 1 63 THR H . . 5.170 4.652 2.371 5.258 0.088 11 0 "[ . 1 . 2]" 1
386 1 62 HIS H 1 62 HIS HB2 . . 3.960 2.962 2.274 3.703 . 0 0 "[ . 1 . 2]" 1
387 1 62 HIS HA 1 63 THR H . . 3.520 2.663 2.143 3.595 0.075 2 0 "[ . 1 . 2]" 1
388 1 62 HIS HB2 1 63 THR H . . 4.530 4.380 3.009 4.651 0.121 11 0 "[ . 1 . 2]" 1
389 1 62 HIS HB3 1 63 THR H . . 4.610 4.032 2.666 4.667 0.057 4 0 "[ . 1 . 2]" 1
390 1 63 THR H 1 64 ALA H . . 4.740 4.034 2.986 4.654 . 0 0 "[ . 1 . 2]" 1
391 1 63 THR HA 1 63 THR HB . . 2.790 2.593 2.391 2.893 0.103 6 0 "[ . 1 . 2]" 1
392 1 63 THR HA 1 63 THR MG . . 3.280 2.552 2.187 3.286 0.006 1 0 "[ . 1 . 2]" 1
393 1 63 THR HA 1 64 ALA H . . 2.940 2.352 2.042 3.021 0.081 6 0 "[ . 1 . 2]" 1
394 1 63 THR HB 1 64 ALA H . . 4.020 3.786 2.190 4.111 0.091 9 0 "[ . 1 . 2]" 1
395 1 63 THR MG 1 64 ALA H . . 4.810 3.746 2.827 4.365 . 0 0 "[ . 1 . 2]" 1
396 1 64 ALA H 1 64 ALA MB . . 3.660 2.583 2.060 2.825 . 0 0 "[ . 1 . 2]" 1
397 1 64 ALA H 1 65 PRO HD3 . . 5.500 3.938 2.715 5.421 . 0 0 "[ . 1 . 2]" 1
398 1 64 ALA HA 1 65 PRO HD2 . . 3.220 2.338 2.120 2.920 . 0 0 "[ . 1 . 2]" 1
399 1 64 ALA HA 1 65 PRO HD3 . . 3.110 2.780 2.186 3.157 0.047 10 0 "[ . 1 . 2]" 1
400 1 64 ALA HA 1 65 PRO QG . . 4.740 4.090 3.921 4.315 . 0 0 "[ . 1 . 2]" 1
401 1 64 ALA MB 1 65 PRO HD2 . . 4.280 3.157 2.060 4.007 . 0 0 "[ . 1 . 2]" 1
402 1 64 ALA MB 1 65 PRO QG . . 5.440 4.397 3.212 5.108 . 0 0 "[ . 1 . 2]" 1
403 1 65 PRO HA 1 66 VAL H . . 2.810 2.356 2.072 2.637 . 0 0 "[ . 1 . 2]" 1
404 1 65 PRO HD2 1 66 VAL H . . 5.500 5.248 4.452 5.572 0.072 16 0 "[ . 1 . 2]" 1
405 1 65 PRO QG 1 66 VAL H . . 4.850 4.522 3.829 4.839 . 0 0 "[ . 1 . 2]" 1
406 1 66 VAL H 1 66 VAL HB . . 3.870 3.421 2.421 3.936 0.066 8 0 "[ . 1 . 2]" 1
407 1 66 VAL H 1 66 VAL MG2 . . 4.280 2.908 2.035 4.123 . 0 0 "[ . 1 . 2]" 1
408 1 66 VAL H 1 67 SER H . . 4.650 3.794 2.212 4.621 . 0 0 "[ . 1 . 2]" 1
409 1 66 VAL HA 1 67 SER H . . 2.910 2.480 2.168 2.992 0.082 12 0 "[ . 1 . 2]" 1
410 1 66 VAL HB 1 67 SER H . . 4.640 3.951 2.195 4.541 . 0 0 "[ . 1 . 2]" 1
411 1 66 VAL MG2 1 67 SER H . . 4.930 3.614 2.076 4.380 . 0 0 "[ . 1 . 2]" 1
412 1 67 SER H 1 67 SER QB . . 3.910 2.758 2.070 3.508 . 0 0 "[ . 1 . 2]" 1
413 1 68 PRO HA 1 69 HIS H . . 2.840 2.344 2.150 2.547 . 0 0 "[ . 1 . 2]" 1
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