NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445607 |
2kkd   |
16849 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kkd
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 411
_Distance_constraint_stats_list.Viol_count 693
_Distance_constraint_stats_list.Viol_total 830.003
_Distance_constraint_stats_list.Viol_max 0.441
_Distance_constraint_stats_list.Viol_rms 0.0338
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0798
_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 LYS 0.299 0.132 1 0 "[ . 1 .]"
1 3 LYS 1.945 0.201 8 0 "[ . 1 .]"
1 4 TYR 6.406 0.201 8 0 "[ . 1 .]"
1 5 VAL 6.540 0.169 5 0 "[ . 1 .]"
1 6 CYS 0.268 0.025 6 0 "[ . 1 .]"
1 7 THR 0.000 0.000 . 0 "[ . 1 .]"
1 9 CYS 0.220 0.025 6 0 "[ . 1 .]"
1 11 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 13 TYR 3.129 0.155 10 0 "[ . 1 .]"
1 14 ASP 0.347 0.141 12 0 "[ . 1 .]"
1 15 PRO 2.301 0.177 9 0 "[ . 1 .]"
1 16 ALA 3.650 0.177 9 0 "[ . 1 .]"
1 17 GLU 3.151 0.165 2 0 "[ . 1 .]"
1 18 GLY 0.682 0.101 5 0 "[ . 1 .]"
1 19 ASP 2.871 0.242 14 0 "[ . 1 .]"
1 20 PRO 2.227 0.193 10 0 "[ . 1 .]"
1 21 ASP 5.045 0.193 10 0 "[ . 1 .]"
1 22 ASN 4.541 0.240 14 0 "[ . 1 .]"
1 23 GLY 2.021 0.178 14 0 "[ . 1 .]"
1 24 VAL 2.861 0.178 14 0 "[ . 1 .]"
1 25 LYS 0.012 0.012 14 0 "[ . 1 .]"
1 26 PRO 3.357 0.174 6 0 "[ . 1 .]"
1 27 GLY 1.665 0.174 6 0 "[ . 1 .]"
1 28 THR 0.516 0.081 4 0 "[ . 1 .]"
1 29 SER 1.367 0.087 15 0 "[ . 1 .]"
1 30 PHE 0.906 0.118 15 0 "[ . 1 .]"
1 31 ASP 0.457 0.118 15 0 "[ . 1 .]"
1 32 ASP 0.056 0.038 13 0 "[ . 1 .]"
1 33 LEU 3.991 0.249 4 0 "[ . 1 .]"
1 34 PRO 2.598 0.277 13 0 "[ . 1 .]"
1 36 ASP 0.024 0.024 4 0 "[ . 1 .]"
1 37 TRP 4.109 0.277 13 0 "[ . 1 .]"
1 38 VAL 1.494 0.335 12 0 "[ . 1 .]"
1 39 CYS 0.228 0.032 10 0 "[ . 1 .]"
1 40 PRO 0.536 0.086 11 0 "[ . 1 .]"
1 42 CYS 0.236 0.033 11 0 "[ . 1 .]"
1 43 GLY 0.273 0.105 10 0 "[ . 1 .]"
1 45 PRO 4.619 0.335 12 0 "[ . 1 .]"
1 46 LYS 1.327 0.108 5 0 "[ . 1 .]"
1 47 SER 0.000 0.000 . 0 "[ . 1 .]"
1 48 GLU 5.680 0.317 14 0 "[ . 1 .]"
1 49 PHE 7.351 0.441 6 0 "[ . 1 .]"
1 50 GLU 6.406 0.441 6 0 "[ . 1 .]"
1 51 ALA 0.176 0.074 11 0 "[ . 1 .]"
1 52 ALA 0.091 0.021 13 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LYS HA 1 3 LYS H . . 3.020 2.606 2.177 3.152 0.132 1 0 "[ . 1 .]" 1
2 1 2 LYS HB2 1 3 LYS H . . 3.890 3.466 2.773 3.993 0.103 1 0 "[ . 1 .]" 1
3 1 2 LYS HB2 1 4 TYR QD . . 7.640 6.119 4.120 7.106 . 0 0 "[ . 1 .]" 1
4 1 2 LYS HB3 1 4 TYR QE . . 7.320 4.959 2.374 6.472 . 0 0 "[ . 1 .]" 1
5 1 2 LYS QD 1 4 TYR QE . . 8.510 4.356 2.773 6.703 . 0 0 "[ . 1 .]" 1
6 1 2 LYS QD 1 51 ALA MB . . 7.400 4.453 2.102 5.479 . 0 0 "[ . 1 .]" 1
7 1 2 LYS QE 1 51 ALA MB . . 7.400 3.991 2.382 5.525 . 0 0 "[ . 1 .]" 1
8 1 2 LYS HG2 1 4 TYR QE . . 7.630 4.901 3.598 6.543 . 0 0 "[ . 1 .]" 1
9 1 2 LYS HG3 1 4 TYR QD . . 7.640 5.693 3.908 7.168 . 0 0 "[ . 1 .]" 1
10 1 3 LYS H 1 3 LYS HD2 . . 4.080 3.897 3.104 4.151 0.071 3 0 "[ . 1 .]" 1
11 1 3 LYS H 1 3 LYS HD3 . . 5.500 3.990 2.489 5.209 . 0 0 "[ . 1 .]" 1
12 1 3 LYS H 1 4 TYR H . . 4.350 4.114 3.552 4.551 0.201 8 0 "[ . 1 .]" 1
13 1 3 LYS HA 1 3 LYS HD2 . . 5.500 3.262 2.006 5.299 . 0 0 "[ . 1 .]" 1
14 1 3 LYS HA 1 3 LYS HD3 . . 4.260 3.580 2.104 4.398 0.138 7 0 "[ . 1 .]" 1
15 1 3 LYS HA 1 4 TYR H . . 2.710 2.239 2.176 2.384 . 0 0 "[ . 1 .]" 1
16 1 3 LYS HA 1 15 PRO HD2 . . 5.310 3.760 3.285 4.315 . 0 0 "[ . 1 .]" 1
17 1 3 LYS HA 1 15 PRO HD3 . . 3.860 2.876 2.393 3.422 . 0 0 "[ . 1 .]" 1
18 1 3 LYS QB 1 4 TYR H . . 4.240 3.333 2.688 3.831 . 0 0 "[ . 1 .]" 1
19 1 3 LYS HD3 1 14 ASP HA . . 4.230 3.415 2.408 4.371 0.141 12 0 "[ . 1 .]" 1
20 1 3 LYS QG 1 14 ASP HA . . 6.380 3.743 1.940 4.849 . 0 0 "[ . 1 .]" 1
21 1 4 TYR H 1 4 TYR HB2 . . 3.020 2.799 2.677 2.931 . 0 0 "[ . 1 .]" 1
22 1 4 TYR H 1 4 TYR HB3 . . 3.490 3.582 3.500 3.638 0.148 7 0 "[ . 1 .]" 1
23 1 4 TYR H 1 13 TYR H . . 3.240 3.316 3.258 3.377 0.137 15 0 "[ . 1 .]" 1
24 1 4 TYR HA 1 4 TYR HB3 . . 2.740 2.375 2.353 2.402 . 0 0 "[ . 1 .]" 1
25 1 4 TYR HA 1 5 VAL H . . 2.650 2.751 2.689 2.803 0.153 12 0 "[ . 1 .]" 1
26 1 4 TYR HA 1 5 VAL MG1 . . 6.400 4.957 4.025 5.436 . 0 0 "[ . 1 .]" 1
27 1 4 TYR HA 1 5 VAL MG2 . . 6.500 4.050 3.228 5.271 . 0 0 "[ . 1 .]" 1
28 1 4 TYR HA 1 49 PHE QD . . 7.620 4.862 4.556 5.172 . 0 0 "[ . 1 .]" 1
29 1 4 TYR HA 1 50 GLU H . . 5.500 5.026 4.878 5.197 . 0 0 "[ . 1 .]" 1
30 1 4 TYR HA 1 51 ALA HA . . 2.710 2.010 1.966 2.131 . 0 0 "[ . 1 .]" 1
31 1 4 TYR HA 1 51 ALA MB . . 6.160 3.489 3.170 3.611 . 0 0 "[ . 1 .]" 1
32 1 4 TYR HA 1 52 ALA H . . 2.990 2.294 1.935 3.008 0.018 13 0 "[ . 1 .]" 1
33 1 4 TYR HB2 1 5 VAL H . . 2.520 2.607 2.533 2.653 0.133 11 0 "[ . 1 .]" 1
34 1 4 TYR HB2 1 30 PHE QD . . 6.820 4.273 3.884 4.648 . 0 0 "[ . 1 .]" 1
35 1 4 TYR HB2 1 30 PHE QE . . 7.620 4.502 4.009 4.853 . 0 0 "[ . 1 .]" 1
36 1 4 TYR HB2 1 49 PHE QD . . 6.780 2.392 2.195 2.618 . 0 0 "[ . 1 .]" 1
37 1 4 TYR HB3 1 5 VAL H . . 3.110 2.418 2.267 2.584 . 0 0 "[ . 1 .]" 1
38 1 4 TYR HB3 1 30 PHE QD . . 7.620 5.255 4.955 5.655 . 0 0 "[ . 1 .]" 1
39 1 4 TYR HB3 1 30 PHE QE . . 6.440 5.548 5.136 5.960 . 0 0 "[ . 1 .]" 1
40 1 4 TYR HB3 1 49 PHE QD . . 6.440 3.242 2.836 3.541 . 0 0 "[ . 1 .]" 1
41 1 4 TYR HB3 1 50 GLU H . . 5.500 3.637 3.366 3.821 . 0 0 "[ . 1 .]" 1
42 1 4 TYR QD 1 5 VAL H . . 7.640 4.304 4.221 4.387 . 0 0 "[ . 1 .]" 1
43 1 4 TYR QD 1 5 VAL MG1 . . 8.640 6.267 5.606 6.590 . 0 0 "[ . 1 .]" 1
44 1 4 TYR QD 1 30 PHE H . . 7.640 4.900 4.542 5.331 . 0 0 "[ . 1 .]" 1
45 1 4 TYR QD 1 30 PHE HB2 . . 6.120 3.422 3.028 3.917 . 0 0 "[ . 1 .]" 1
46 1 4 TYR QD 1 30 PHE HB3 . . 7.110 4.263 3.716 4.655 . 0 0 "[ . 1 .]" 1
47 1 4 TYR QD 1 49 PHE HB3 . . 6.280 4.628 4.191 4.861 . 0 0 "[ . 1 .]" 1
48 1 4 TYR QD 1 49 PHE QD . . 9.760 4.137 3.806 4.472 . 0 0 "[ . 1 .]" 1
49 1 4 TYR QD 1 50 GLU H . . 7.640 5.237 4.997 5.401 . 0 0 "[ . 1 .]" 1
50 1 4 TYR QD 1 50 GLU HA . . 6.830 4.335 3.866 4.630 . 0 0 "[ . 1 .]" 1
51 1 4 TYR QD 1 51 ALA H . . 7.140 3.510 3.184 3.861 . 0 0 "[ . 1 .]" 1
52 1 4 TYR QD 1 51 ALA HA . . 6.490 2.684 2.172 3.821 . 0 0 "[ . 1 .]" 1
53 1 4 TYR QD 1 51 ALA MB . . 8.140 2.208 1.911 3.456 . 0 0 "[ . 1 .]" 1
54 1 4 TYR QD 1 52 ALA H . . 7.640 4.671 4.213 5.627 . 0 0 "[ . 1 .]" 1
55 1 4 TYR QE 1 30 PHE HB2 . . 7.510 2.294 2.020 3.045 . 0 0 "[ . 1 .]" 1
56 1 4 TYR QE 1 30 PHE HB3 . . 6.140 3.305 2.875 3.722 . 0 0 "[ . 1 .]" 1
57 1 4 TYR QE 1 50 GLU HA . . 7.630 6.228 5.704 6.549 . 0 0 "[ . 1 .]" 1
58 1 4 TYR QE 1 51 ALA H . . 7.140 5.412 4.967 5.879 . 0 0 "[ . 1 .]" 1
59 1 4 TYR QE 1 51 ALA HA . . 7.010 4.855 4.359 5.854 . 0 0 "[ . 1 .]" 1
60 1 4 TYR QE 1 51 ALA MB . . 7.200 3.307 2.724 4.702 . 0 0 "[ . 1 .]" 1
61 1 5 VAL H 1 5 VAL HB . . 3.050 2.936 2.680 3.159 0.109 12 0 "[ . 1 .]" 1
62 1 5 VAL H 1 5 VAL MG1 . . 4.540 3.389 2.414 3.897 . 0 0 "[ . 1 .]" 1
63 1 5 VAL H 1 5 VAL MG2 . . 4.570 3.528 3.138 4.011 . 0 0 "[ . 1 .]" 1
64 1 5 VAL H 1 49 PHE HA . . 4.260 4.271 4.114 4.365 0.105 5 0 "[ . 1 .]" 1
65 1 5 VAL H 1 49 PHE QD . . 5.760 2.954 2.353 3.566 . 0 0 "[ . 1 .]" 1
66 1 5 VAL H 1 50 GLU H . . 2.830 2.880 2.759 2.999 0.169 5 0 "[ . 1 .]" 1
67 1 5 VAL H 1 51 ALA HA . . 3.700 3.629 3.443 3.728 0.028 9 0 "[ . 1 .]" 1
68 1 5 VAL H 1 51 ALA MB . . 6.530 5.009 4.825 5.086 . 0 0 "[ . 1 .]" 1
69 1 5 VAL H 1 52 ALA H . . 3.920 3.860 3.559 3.941 0.021 13 0 "[ . 1 .]" 1
70 1 5 VAL H 1 52 ALA MB . . 5.910 4.181 3.667 4.616 . 0 0 "[ . 1 .]" 1
71 1 5 VAL HA 1 5 VAL HB . . 2.960 2.862 2.559 3.024 0.064 5 0 "[ . 1 .]" 1
72 1 5 VAL HA 1 6 CYS H . . 2.990 2.340 2.233 2.471 . 0 0 "[ . 1 .]" 1
73 1 5 VAL HA 1 12 GLU HA . . 2.900 2.246 2.102 2.453 . 0 0 "[ . 1 .]" 1
74 1 5 VAL HA 1 12 GLU QB . . 6.160 3.824 3.334 4.290 . 0 0 "[ . 1 .]" 1
75 1 5 VAL HA 1 13 TYR H . . 3.300 3.381 3.310 3.455 0.155 10 0 "[ . 1 .]" 1
76 1 5 VAL HA 1 49 PHE QD . . 7.530 3.776 3.255 4.283 . 0 0 "[ . 1 .]" 1
77 1 5 VAL HB 1 50 GLU H . . 5.500 4.834 4.225 5.530 0.030 13 0 "[ . 1 .]" 1
78 1 5 VAL MG1 1 6 CYS H . . 6.530 2.529 1.948 3.608 . 0 0 "[ . 1 .]" 1
79 1 5 VAL MG1 1 7 THR HA . . 6.530 3.589 2.531 4.295 . 0 0 "[ . 1 .]" 1
80 1 5 VAL MG1 1 12 GLU HA . . 6.530 4.003 3.307 4.748 . 0 0 "[ . 1 .]" 1
81 1 5 VAL MG1 1 50 GLU H . . 6.220 4.256 3.075 5.090 . 0 0 "[ . 1 .]" 1
82 1 5 VAL MG2 1 6 CYS H . . 6.530 3.188 1.910 3.913 . 0 0 "[ . 1 .]" 1
83 1 5 VAL MG2 1 12 GLU HA . . 6.530 2.431 1.951 2.829 . 0 0 "[ . 1 .]" 1
84 1 5 VAL MG2 1 50 GLU H . . 6.530 5.419 5.218 5.599 . 0 0 "[ . 1 .]" 1
85 1 6 CYS C 1 6 CYS SG . . 3.100 3.074 2.992 3.118 0.018 7 0 "[ . 1 .]" 1
86 1 6 CYS SG 1 9 CYS SG . . 4.000 4.006 3.933 4.025 0.025 6 0 "[ . 1 .]" 1
87 1 6 CYS SG 1 39 CYS SG . . 4.000 3.940 3.793 4.013 0.013 12 0 "[ . 1 .]" 1
88 1 6 CYS SG 1 42 CYS SG . . 4.000 3.966 3.836 4.006 0.006 7 0 "[ . 1 .]" 1
89 1 7 THR MG 1 49 PHE HA . . 5.260 3.190 2.653 4.172 . 0 0 "[ . 1 .]" 1
90 1 7 THR MG 1 50 GLU H . . 4.360 3.228 2.228 3.627 . 0 0 "[ . 1 .]" 1
91 1 7 THR MG 1 50 GLU HB2 . . 5.440 3.712 1.808 4.551 . 0 0 "[ . 1 .]" 1
92 1 7 THR MG 1 50 GLU HG2 . . 6.190 3.704 2.131 4.967 . 0 0 "[ . 1 .]" 1
93 1 9 CYS C 1 9 CYS SG . . 3.100 3.062 2.961 3.114 0.014 13 0 "[ . 1 .]" 1
94 1 9 CYS SG 1 39 CYS SG . . 4.000 3.681 3.490 3.899 . 0 0 "[ . 1 .]" 1
95 1 9 CYS SG 1 42 CYS SG . . 4.000 3.933 3.747 4.008 0.008 4 0 "[ . 1 .]" 1
96 1 11 TYR HA 1 12 GLU H . . 2.710 2.280 2.188 2.572 . 0 0 "[ . 1 .]" 1
97 1 12 GLU H 1 12 GLU HG2 . . 5.070 2.890 1.951 4.569 . 0 0 "[ . 1 .]" 1
98 1 12 GLU H 1 12 GLU HG3 . . 5.310 3.620 3.076 4.535 . 0 0 "[ . 1 .]" 1
99 1 12 GLU HA 1 12 GLU HG2 . . 3.800 3.460 2.738 3.772 . 0 0 "[ . 1 .]" 1
100 1 12 GLU HA 1 13 TYR H . . 2.680 2.221 2.201 2.266 . 0 0 "[ . 1 .]" 1
101 1 12 GLU HG2 1 13 TYR H . . 5.500 4.444 2.470 5.071 . 0 0 "[ . 1 .]" 1
102 1 12 GLU HG3 1 13 TYR H . . 4.880 4.143 2.882 4.855 . 0 0 "[ . 1 .]" 1
103 1 13 TYR H 1 13 TYR HB3 . . 3.360 2.113 2.068 2.184 . 0 0 "[ . 1 .]" 1
104 1 13 TYR H 1 49 PHE QD . . 7.620 4.585 4.254 4.938 . 0 0 "[ . 1 .]" 1
105 1 13 TYR HA 1 14 ASP H . . 2.870 2.276 2.217 2.337 . 0 0 "[ . 1 .]" 1
106 1 13 TYR HB3 1 30 PHE QD . . 5.580 3.209 2.751 3.624 . 0 0 "[ . 1 .]" 1
107 1 13 TYR QD 1 30 PHE HB2 . . 7.640 2.912 1.987 3.732 . 0 0 "[ . 1 .]" 1
108 1 13 TYR QD 1 30 PHE QD . . 9.020 2.464 1.990 3.241 . 0 0 "[ . 1 .]" 1
109 1 13 TYR QE 1 15 PRO HA . . 7.630 2.709 1.993 3.208 . 0 0 "[ . 1 .]" 1
110 1 13 TYR QE 1 15 PRO HB2 . . 6.580 3.799 3.488 4.343 . 0 0 "[ . 1 .]" 1
111 1 13 TYR QE 1 15 PRO HB3 . . 7.630 2.147 1.963 2.702 . 0 0 "[ . 1 .]" 1
112 1 13 TYR QE 1 33 LEU MD1 . . 8.660 2.593 2.251 3.232 . 0 0 "[ . 1 .]" 1
113 1 13 TYR QE 1 33 LEU MD2 . . 8.290 2.970 2.379 3.455 . 0 0 "[ . 1 .]" 1
114 1 13 TYR HH 1 15 PRO HA . . 3.390 2.149 2.019 2.466 . 0 0 "[ . 1 .]" 1
115 1 13 TYR HH 1 15 PRO HB2 . . 5.500 4.396 4.289 4.511 . 0 0 "[ . 1 .]" 1
116 1 13 TYR HH 1 15 PRO HB3 . . 4.880 3.539 3.497 3.624 . 0 0 "[ . 1 .]" 1
117 1 13 TYR HH 1 15 PRO HG3 . . 5.500 5.517 5.477 5.547 0.047 7 0 "[ . 1 .]" 1
118 1 13 TYR HH 1 18 GLY H . . 5.500 3.790 3.511 4.391 . 0 0 "[ . 1 .]" 1
119 1 13 TYR HH 1 18 GLY HA2 . . 5.000 2.641 2.372 3.156 . 0 0 "[ . 1 .]" 1
120 1 13 TYR HH 1 18 GLY HA3 . . 5.500 4.383 4.103 4.882 . 0 0 "[ . 1 .]" 1
121 1 13 TYR HH 1 24 VAL MG1 . . 4.760 2.733 2.368 3.222 . 0 0 "[ . 1 .]" 1
122 1 13 TYR HH 1 28 THR H . . 4.570 4.381 4.219 4.581 0.011 13 0 "[ . 1 .]" 1
123 1 13 TYR HH 1 28 THR HB . . 2.990 2.999 2.746 3.071 0.081 4 0 "[ . 1 .]" 1
124 1 13 TYR HH 1 28 THR MG . . 4.670 3.549 3.138 3.824 . 0 0 "[ . 1 .]" 1
125 1 13 TYR HH 1 33 LEU MD1 . . 6.530 3.686 3.182 4.126 . 0 0 "[ . 1 .]" 1
126 1 13 TYR HH 1 33 LEU MD2 . . 5.070 3.499 3.024 3.955 . 0 0 "[ . 1 .]" 1
127 1 14 ASP H 1 14 ASP HB2 . . 3.330 2.394 2.152 3.375 0.045 6 0 "[ . 1 .]" 1
128 1 14 ASP H 1 14 ASP HB3 . . 3.400 3.244 2.903 3.449 0.049 8 0 "[ . 1 .]" 1
129 1 14 ASP H 1 17 GLU HB3 . . 4.450 4.264 3.976 4.408 . 0 0 "[ . 1 .]" 1
130 1 14 ASP H 1 17 GLU QG . . 6.380 5.596 5.084 5.759 . 0 0 "[ . 1 .]" 1
131 1 14 ASP HA 1 15 PRO HD2 . . 3.330 2.268 2.250 2.297 . 0 0 "[ . 1 .]" 1
132 1 14 ASP HA 1 15 PRO HD3 . . 3.700 2.095 2.044 2.138 . 0 0 "[ . 1 .]" 1
133 1 14 ASP HB3 1 17 GLU H . . 3.860 2.669 2.323 3.911 0.051 6 0 "[ . 1 .]" 1
134 1 14 ASP HB3 1 17 GLU QG . . 5.290 3.772 3.576 4.664 . 0 0 "[ . 1 .]" 1
135 1 15 PRO HA 1 18 GLY H . . 4.480 3.394 3.225 3.468 . 0 0 "[ . 1 .]" 1
136 1 15 PRO HB2 1 30 PHE H . . 5.040 4.216 3.860 4.508 . 0 0 "[ . 1 .]" 1
137 1 15 PRO HB3 1 16 ALA H . . 4.600 4.281 4.256 4.324 . 0 0 "[ . 1 .]" 1
138 1 15 PRO HB3 1 29 SER HB2 . . 4.450 4.371 4.055 4.504 0.054 10 0 "[ . 1 .]" 1
139 1 15 PRO HB3 1 30 PHE H . . 5.070 2.903 2.460 3.305 . 0 0 "[ . 1 .]" 1
140 1 15 PRO HG2 1 16 ALA H . . 4.170 2.959 2.907 3.051 . 0 0 "[ . 1 .]" 1
141 1 15 PRO HG2 1 30 PHE H . . 5.500 5.302 4.869 5.539 0.039 5 0 "[ . 1 .]" 1
142 1 15 PRO HG3 1 16 ALA H . . 4.040 4.158 4.125 4.217 0.177 9 0 "[ . 1 .]" 1
143 1 16 ALA H 1 16 ALA MB . . 3.640 2.069 1.964 2.185 . 0 0 "[ . 1 .]" 1
144 1 16 ALA H 1 17 GLU H . . 2.400 2.525 2.471 2.565 0.165 2 0 "[ . 1 .]" 1
145 1 16 ALA HA 1 27 GLY H . . 3.210 1.958 1.930 2.082 . 0 0 "[ . 1 .]" 1
146 1 16 ALA HA 1 27 GLY HA3 . . 4.970 3.598 3.501 3.802 . 0 0 "[ . 1 .]" 1
147 1 16 ALA MB 1 17 GLU H . . 4.300 3.264 3.173 3.363 . 0 0 "[ . 1 .]" 1
148 1 16 ALA MB 1 18 GLY H . . 6.530 5.077 4.629 5.169 . 0 0 "[ . 1 .]" 1
149 1 17 GLU H 1 17 GLU HB2 . . 4.110 2.764 2.607 2.935 . 0 0 "[ . 1 .]" 1
150 1 17 GLU H 1 17 GLU HB3 . . 3.240 2.754 2.536 2.875 . 0 0 "[ . 1 .]" 1
151 1 17 GLU H 1 17 GLU QG . . 4.770 4.141 4.045 4.243 . 0 0 "[ . 1 .]" 1
152 1 17 GLU H 1 18 GLY H . . 2.490 2.219 2.062 2.303 . 0 0 "[ . 1 .]" 1
153 1 17 GLU HA 1 17 GLU HB3 . . 3.120 3.037 3.013 3.051 . 0 0 "[ . 1 .]" 1
154 1 17 GLU HA 1 26 PRO HA . . 2.870 2.946 2.891 3.014 0.144 11 0 "[ . 1 .]" 1
155 1 17 GLU HB3 1 18 GLY H . . 4.020 2.453 2.285 4.097 0.077 14 0 "[ . 1 .]" 1
156 1 17 GLU QG 1 18 GLY H . . 5.320 3.818 3.413 4.646 . 0 0 "[ . 1 .]" 1
157 1 18 GLY H 1 26 PRO HA . . 3.950 3.670 2.185 3.866 . 0 0 "[ . 1 .]" 1
158 1 18 GLY HA2 1 19 ASP H . . 3.240 3.150 3.055 3.209 . 0 0 "[ . 1 .]" 1
159 1 18 GLY HA2 1 24 VAL MG1 . . 5.190 1.960 1.810 2.258 . 0 0 "[ . 1 .]" 1
160 1 18 GLY HA2 1 24 VAL MG2 . . 4.980 4.219 4.148 4.317 . 0 0 "[ . 1 .]" 1
161 1 18 GLY HA2 1 26 PRO HA . . 3.760 3.788 3.620 3.861 0.101 5 0 "[ . 1 .]" 1
162 1 18 GLY HA3 1 19 ASP H . . 2.870 2.235 2.215 2.277 . 0 0 "[ . 1 .]" 1
163 1 18 GLY HA3 1 24 VAL MG1 . . 4.570 2.204 1.959 2.678 . 0 0 "[ . 1 .]" 1
164 1 19 ASP H 1 19 ASP HB2 . . 3.110 3.239 3.179 3.352 0.242 14 0 "[ . 1 .]" 1
165 1 19 ASP H 1 19 ASP HB3 . . 3.360 3.361 3.131 3.443 0.083 11 0 "[ . 1 .]" 1
166 1 19 ASP H 1 20 PRO QD . . 5.290 3.542 3.372 3.790 . 0 0 "[ . 1 .]" 1
167 1 19 ASP H 1 24 VAL H . . 3.210 2.740 2.540 2.983 . 0 0 "[ . 1 .]" 1
168 1 19 ASP H 1 24 VAL HB . . 2.800 1.942 1.913 2.008 . 0 0 "[ . 1 .]" 1
169 1 19 ASP H 1 24 VAL MG1 . . 4.300 2.781 2.435 3.168 . 0 0 "[ . 1 .]" 1
170 1 19 ASP H 1 24 VAL MG2 . . 5.570 3.668 3.604 3.711 . 0 0 "[ . 1 .]" 1
171 1 19 ASP H 1 33 LEU MD2 . . 6.530 5.000 4.656 5.393 . 0 0 "[ . 1 .]" 1
172 1 19 ASP HB2 1 24 VAL HB . . 3.920 2.987 2.746 3.525 . 0 0 "[ . 1 .]" 1
173 1 19 ASP HB2 1 24 VAL MG1 . . 6.530 3.472 3.244 3.778 . 0 0 "[ . 1 .]" 1
174 1 19 ASP HB2 1 24 VAL MG2 . . 5.320 3.361 3.100 4.023 . 0 0 "[ . 1 .]" 1
175 1 19 ASP HB2 1 37 TRP HE1 . . 4.320 2.869 2.291 4.255 . 0 0 "[ . 1 .]" 1
176 1 19 ASP HB3 1 24 VAL HB . . 2.740 2.737 2.355 2.866 0.126 7 0 "[ . 1 .]" 1
177 1 19 ASP HB3 1 24 VAL MG1 . . 5.290 3.942 3.552 4.113 . 0 0 "[ . 1 .]" 1
178 1 19 ASP HB3 1 24 VAL MG2 . . 4.360 2.727 2.430 2.994 . 0 0 "[ . 1 .]" 1
179 1 19 ASP HB3 1 37 TRP HE1 . . 3.550 2.429 2.084 2.795 . 0 0 "[ . 1 .]" 1
180 1 20 PRO HA 1 23 GLY H . . 3.800 3.024 2.833 3.247 . 0 0 "[ . 1 .]" 1
181 1 20 PRO HA 1 24 VAL H . . 2.990 2.986 2.804 3.121 0.131 14 0 "[ . 1 .]" 1
182 1 20 PRO HB2 1 21 ASP H . . 3.180 3.223 2.095 3.373 0.193 10 0 "[ . 1 .]" 1
183 1 21 ASP H 1 21 ASP HB2 . . 3.430 2.187 2.056 3.343 . 0 0 "[ . 1 .]" 1
184 1 21 ASP H 1 21 ASP HB3 . . 3.800 3.080 2.945 3.848 0.048 14 0 "[ . 1 .]" 1
185 1 21 ASP H 1 22 ASN H . . 2.900 3.016 2.984 3.056 0.156 11 0 "[ . 1 .]" 1
186 1 21 ASP H 1 23 GLY H . . 5.500 4.097 3.873 4.334 . 0 0 "[ . 1 .]" 1
187 1 21 ASP HB2 1 22 ASN H . . 3.800 3.428 3.263 3.668 . 0 0 "[ . 1 .]" 1
188 1 21 ASP HB2 1 22 ASN HD22 . . 5.500 5.026 4.767 5.506 0.006 9 0 "[ . 1 .]" 1
189 1 21 ASP HB3 1 22 ASN H . . 3.890 2.459 2.282 2.742 . 0 0 "[ . 1 .]" 1
190 1 21 ASP HB3 1 22 ASN HD22 . . 5.500 3.365 3.114 3.819 . 0 0 "[ . 1 .]" 1
191 1 21 ASP HB3 1 37 TRP HD1 . . 5.130 5.231 5.189 5.301 0.171 11 0 "[ . 1 .]" 1
192 1 22 ASN H 1 22 ASN HB3 . . 3.390 3.528 3.432 3.630 0.240 14 0 "[ . 1 .]" 1
193 1 22 ASN HA 1 22 ASN HB3 . . 2.870 2.668 2.307 2.768 . 0 0 "[ . 1 .]" 1
194 1 22 ASN HB2 1 22 ASN HD21 . . 2.990 2.483 2.364 3.174 0.184 11 0 "[ . 1 .]" 1
195 1 22 ASN HB2 1 22 ASN HD22 . . 4.010 3.609 3.554 3.944 . 0 0 "[ . 1 .]" 1
196 1 22 ASN HB2 1 37 TRP HD1 . . 4.660 2.267 1.982 2.986 . 0 0 "[ . 1 .]" 1
197 1 22 ASN HB3 1 37 TRP HD1 . . 5.040 2.782 2.208 3.731 . 0 0 "[ . 1 .]" 1
198 1 22 ASN HB3 1 37 TRP HE1 . . 5.500 4.603 3.952 5.480 . 0 0 "[ . 1 .]" 1
199 1 22 ASN HD21 1 37 TRP HE1 . . 5.500 3.746 3.200 4.788 . 0 0 "[ . 1 .]" 1
200 1 22 ASN HD21 1 40 PRO HB2 . . 5.100 4.756 4.467 5.186 0.086 11 0 "[ . 1 .]" 1
201 1 22 ASN HD21 1 40 PRO HB3 . . 4.140 3.494 3.198 3.834 . 0 0 "[ . 1 .]" 1
202 1 22 ASN HD21 1 40 PRO HG3 . . 5.130 3.181 2.893 3.392 . 0 0 "[ . 1 .]" 1
203 1 22 ASN HD22 1 40 PRO HB2 . . 4.970 4.982 4.696 5.033 0.063 13 0 "[ . 1 .]" 1
204 1 22 ASN HD22 1 40 PRO HB3 . . 4.040 3.381 3.292 3.613 . 0 0 "[ . 1 .]" 1
205 1 22 ASN HD22 1 40 PRO HG3 . . 5.190 3.641 2.163 3.889 . 0 0 "[ . 1 .]" 1
206 1 23 GLY H 1 23 GLY HA3 . . 2.930 2.816 2.647 2.961 0.031 15 0 "[ . 1 .]" 1
207 1 23 GLY HA3 1 24 VAL H . . 3.450 3.570 3.535 3.628 0.178 14 0 "[ . 1 .]" 1
208 1 24 VAL H 1 24 VAL HB . . 2.650 2.582 2.430 2.665 0.015 1 0 "[ . 1 .]" 1
209 1 24 VAL H 1 24 VAL MG2 . . 3.920 3.148 2.908 3.277 . 0 0 "[ . 1 .]" 1
210 1 24 VAL HA 1 25 LYS H . . 2.650 2.325 2.195 2.419 . 0 0 "[ . 1 .]" 1
211 1 24 VAL HB 1 25 LYS H . . 4.350 4.083 3.889 4.362 0.012 14 0 "[ . 1 .]" 1
212 1 24 VAL HB 1 33 LEU MD2 . . 6.090 3.630 3.296 4.083 . 0 0 "[ . 1 .]" 1
213 1 24 VAL HB 1 37 TRP HD1 . . 5.500 5.287 4.807 5.514 0.014 1 0 "[ . 1 .]" 1
214 1 24 VAL HB 1 37 TRP HE1 . . 5.500 4.485 3.996 4.772 . 0 0 "[ . 1 .]" 1
215 1 24 VAL MG1 1 25 LYS H . . 4.850 2.225 1.933 2.761 . 0 0 "[ . 1 .]" 1
216 1 24 VAL MG1 1 28 THR H . . 6.530 3.904 3.756 4.070 . 0 0 "[ . 1 .]" 1
217 1 24 VAL MG1 1 28 THR HB . . 3.890 2.392 2.217 2.626 . 0 0 "[ . 1 .]" 1
218 1 24 VAL MG1 1 28 THR HG1 . . 4.730 2.891 2.353 3.816 . 0 0 "[ . 1 .]" 1
219 1 24 VAL MG1 1 33 LEU MD1 . . 7.560 4.036 3.514 4.471 . 0 0 "[ . 1 .]" 1
220 1 24 VAL MG1 1 33 LEU MD2 . . 5.350 2.474 2.196 2.972 . 0 0 "[ . 1 .]" 1
221 1 24 VAL MG2 1 25 LYS H . . 6.430 3.749 3.511 4.000 . 0 0 "[ . 1 .]" 1
222 1 24 VAL MG2 1 33 LEU MD2 . . 5.700 1.881 1.740 2.208 . 0 0 "[ . 1 .]" 1
223 1 24 VAL MG2 1 34 PRO HD3 . . 5.350 3.282 2.959 3.523 . 0 0 "[ . 1 .]" 1
224 1 24 VAL MG2 1 37 TRP HD1 . . 3.860 3.080 2.612 3.221 . 0 0 "[ . 1 .]" 1
225 1 24 VAL MG2 1 37 TRP HE1 . . 4.390 3.282 2.978 3.489 . 0 0 "[ . 1 .]" 1
226 1 25 LYS H 1 25 LYS QD . . 5.020 3.530 2.197 4.503 . 0 0 "[ . 1 .]" 1
227 1 25 LYS H 1 28 THR HG1 . . 5.410 2.917 2.399 4.124 . 0 0 "[ . 1 .]" 1
228 1 25 LYS HA 1 26 PRO HD2 . . 3.980 2.845 2.779 2.895 . 0 0 "[ . 1 .]" 1
229 1 25 LYS HA 1 26 PRO HD3 . . 3.640 2.072 2.030 2.108 . 0 0 "[ . 1 .]" 1
230 1 25 LYS QB 1 28 THR HG1 . . 6.380 3.471 2.417 4.688 . 0 0 "[ . 1 .]" 1
231 1 25 LYS QD 1 26 PRO HD3 . . 6.380 4.874 3.835 5.483 . 0 0 "[ . 1 .]" 1
232 1 25 LYS QD 1 28 THR HG1 . . 6.380 3.937 2.186 5.260 . 0 0 "[ . 1 .]" 1
233 1 25 LYS QE 1 28 THR HG1 . . 6.380 4.273 2.699 5.499 . 0 0 "[ . 1 .]" 1
234 1 25 LYS QG 1 28 THR HG1 . . 6.380 3.353 1.787 5.619 . 0 0 "[ . 1 .]" 1
235 1 26 PRO HA 1 27 GLY H . . 2.650 2.252 2.222 2.293 . 0 0 "[ . 1 .]" 1
236 1 26 PRO HA 1 28 THR H . . 3.800 3.091 3.011 3.174 . 0 0 "[ . 1 .]" 1
237 1 26 PRO HB2 1 27 GLY H . . 3.760 3.228 3.097 3.335 . 0 0 "[ . 1 .]" 1
238 1 26 PRO HB3 1 27 GLY H . . 3.580 3.687 3.608 3.754 0.174 6 0 "[ . 1 .]" 1
239 1 27 GLY H 1 28 THR H . . 2.990 2.526 2.305 2.723 . 0 0 "[ . 1 .]" 1
240 1 27 GLY HA3 1 28 THR H . . 3.420 3.294 3.156 3.460 0.040 1 0 "[ . 1 .]" 1
241 1 28 THR H 1 28 THR HB . . 2.900 2.393 2.312 2.505 . 0 0 "[ . 1 .]" 1
242 1 28 THR H 1 28 THR HG1 . . 5.040 3.147 2.340 3.635 . 0 0 "[ . 1 .]" 1
243 1 28 THR HB 1 33 LEU MD2 . . 5.810 4.219 3.555 4.701 . 0 0 "[ . 1 .]" 1
244 1 28 THR MG 1 29 SER H . . 4.790 2.078 1.788 2.620 . 0 0 "[ . 1 .]" 1
245 1 28 THR MG 1 30 PHE H . . 6.530 4.870 4.618 5.136 . 0 0 "[ . 1 .]" 1
246 1 28 THR MG 1 30 PHE QD . . 8.650 6.245 6.042 6.503 . 0 0 "[ . 1 .]" 1
247 1 28 THR MG 1 32 ASP H . . 4.920 3.902 3.751 4.014 . 0 0 "[ . 1 .]" 1
248 1 28 THR MG 1 32 ASP HB2 . . 3.800 2.955 2.619 3.101 . 0 0 "[ . 1 .]" 1
249 1 28 THR MG 1 32 ASP HB3 . . 4.020 2.430 1.934 2.785 . 0 0 "[ . 1 .]" 1
250 1 29 SER H 1 29 SER HA . . 2.830 2.906 2.865 2.917 0.087 15 0 "[ . 1 .]" 1
251 1 29 SER H 1 29 SER HB3 . . 3.110 2.598 2.254 2.851 . 0 0 "[ . 1 .]" 1
252 1 29 SER H 1 32 ASP HB2 . . 4.570 2.673 2.380 2.997 . 0 0 "[ . 1 .]" 1
253 1 29 SER H 1 32 ASP HB3 . . 3.730 3.354 2.855 3.739 0.009 14 0 "[ . 1 .]" 1
254 1 29 SER HB2 1 30 PHE H . . 3.610 3.182 2.746 3.677 0.067 13 0 "[ . 1 .]" 1
255 1 29 SER HB3 1 30 PHE H . . 4.940 4.226 4.074 4.348 . 0 0 "[ . 1 .]" 1
256 1 30 PHE H 1 30 PHE HB2 . . 2.960 2.158 2.053 2.250 . 0 0 "[ . 1 .]" 1
257 1 30 PHE H 1 30 PHE HB3 . . 2.990 2.569 2.456 2.686 . 0 0 "[ . 1 .]" 1
258 1 30 PHE H 1 31 ASP H . . 3.550 2.760 2.574 3.029 . 0 0 "[ . 1 .]" 1
259 1 30 PHE H 1 33 LEU MD1 . . 6.530 4.099 3.982 4.267 . 0 0 "[ . 1 .]" 1
260 1 30 PHE HA 1 30 PHE HB2 . . 3.020 2.615 2.561 2.685 . 0 0 "[ . 1 .]" 1
261 1 30 PHE HA 1 33 LEU H . . 3.800 3.106 2.735 3.605 . 0 0 "[ . 1 .]" 1
262 1 30 PHE HA 1 33 LEU MD1 . . 3.550 1.975 1.889 2.180 . 0 0 "[ . 1 .]" 1
263 1 30 PHE HA 1 33 LEU MD2 . . 5.230 3.627 3.406 3.835 . 0 0 "[ . 1 .]" 1
264 1 30 PHE HA 1 33 LEU HG . . 2.830 2.034 1.957 2.192 . 0 0 "[ . 1 .]" 1
265 1 30 PHE HB2 1 31 ASP H . . 3.950 3.834 3.511 4.068 0.118 15 0 "[ . 1 .]" 1
266 1 30 PHE HB3 1 31 ASP H . . 3.390 2.751 2.182 3.132 . 0 0 "[ . 1 .]" 1
267 1 30 PHE QD 1 31 ASP H . . 7.620 3.859 3.188 4.312 . 0 0 "[ . 1 .]" 1
268 1 30 PHE QD 1 31 ASP HA . . 7.620 3.268 2.805 3.740 . 0 0 "[ . 1 .]" 1
269 1 30 PHE QD 1 33 LEU MD1 . . 6.540 2.404 2.121 2.758 . 0 0 "[ . 1 .]" 1
270 1 30 PHE QD 1 33 LEU MD2 . . 8.650 4.708 4.456 5.204 . 0 0 "[ . 1 .]" 1
271 1 30 PHE QD 1 37 TRP HE1 . . 7.620 6.427 6.219 6.567 . 0 0 "[ . 1 .]" 1
272 1 30 PHE QD 1 49 PHE QD . . 9.740 4.305 3.949 4.660 . 0 0 "[ . 1 .]" 1
273 1 30 PHE QE 1 33 LEU MD1 . . 7.410 3.072 2.760 3.622 . 0 0 "[ . 1 .]" 1
274 1 30 PHE QE 1 37 TRP HH2 . . 7.620 2.392 1.999 2.864 . 0 0 "[ . 1 .]" 1
275 1 30 PHE QE 1 37 TRP HZ3 . . 6.380 2.577 1.997 3.043 . 0 0 "[ . 1 .]" 1
276 1 30 PHE QE 1 46 LYS HA . . 7.560 3.142 2.672 3.408 . 0 0 "[ . 1 .]" 1
277 1 30 PHE QE 1 46 LYS HB2 . . 7.750 2.159 1.974 2.526 . 0 0 "[ . 1 .]" 1
278 1 30 PHE QE 1 46 LYS HB3 . . 7.190 3.733 3.533 4.047 . 0 0 "[ . 1 .]" 1
279 1 30 PHE QE 1 46 LYS QD . . 9.000 3.036 1.984 4.570 . 0 0 "[ . 1 .]" 1
280 1 30 PHE QE 1 46 LYS QE . . 9.000 3.229 2.263 4.245 . 0 0 "[ . 1 .]" 1
281 1 30 PHE QE 1 46 LYS QG . . 9.000 3.164 1.998 3.969 . 0 0 "[ . 1 .]" 1
282 1 30 PHE QE 1 49 PHE HB2 . . 7.620 2.918 2.524 3.299 . 0 0 "[ . 1 .]" 1
283 1 30 PHE QE 1 49 PHE HB3 . . 7.620 3.401 2.800 3.666 . 0 0 "[ . 1 .]" 1
284 1 30 PHE QE 1 49 PHE QD . . 9.590 3.023 2.747 3.312 . 0 0 "[ . 1 .]" 1
285 1 30 PHE HZ 1 46 LYS HA . . 3.730 2.048 1.965 2.237 . 0 0 "[ . 1 .]" 1
286 1 30 PHE HZ 1 46 LYS HB3 . . 3.520 3.416 3.010 3.609 0.089 4 0 "[ . 1 .]" 1
287 1 30 PHE HZ 1 46 LYS QG . . 5.110 4.153 3.455 4.603 . 0 0 "[ . 1 .]" 1
288 1 30 PHE HZ 1 49 PHE HB2 . . 4.110 2.607 2.182 3.062 . 0 0 "[ . 1 .]" 1
289 1 30 PHE HZ 1 49 PHE HB3 . . 3.520 3.391 3.135 3.571 0.051 3 0 "[ . 1 .]" 1
290 1 30 PHE HZ 1 49 PHE QD . . 7.470 2.458 1.971 3.025 . 0 0 "[ . 1 .]" 1
291 1 31 ASP H 1 31 ASP HB2 . . 4.110 2.214 2.035 2.752 . 0 0 "[ . 1 .]" 1
292 1 31 ASP H 1 31 ASP HB3 . . 3.490 2.932 2.194 3.382 . 0 0 "[ . 1 .]" 1
293 1 31 ASP H 1 32 ASP H . . 3.300 2.572 2.375 2.838 . 0 0 "[ . 1 .]" 1
294 1 31 ASP HB2 1 32 ASP H . . 4.570 3.749 3.186 4.380 . 0 0 "[ . 1 .]" 1
295 1 31 ASP HB3 1 32 ASP H . . 5.500 3.369 2.836 3.832 . 0 0 "[ . 1 .]" 1
296 1 32 ASP H 1 32 ASP HB2 . . 3.150 2.255 2.104 2.419 . 0 0 "[ . 1 .]" 1
297 1 32 ASP H 1 32 ASP HB3 . . 3.240 3.024 2.599 3.278 0.038 13 0 "[ . 1 .]" 1
298 1 32 ASP H 1 33 LEU H . . 2.740 2.257 1.883 2.614 . 0 0 "[ . 1 .]" 1
299 1 32 ASP HB3 1 33 LEU H . . 4.330 3.414 2.525 4.087 . 0 0 "[ . 1 .]" 1
300 1 33 LEU H 1 33 LEU HB2 . . 2.770 2.280 2.143 2.552 . 0 0 "[ . 1 .]" 1
301 1 33 LEU H 1 33 LEU HB3 . . 3.300 3.489 3.444 3.549 0.249 4 0 "[ . 1 .]" 1
302 1 33 LEU H 1 33 LEU MD1 . . 5.230 3.629 3.380 3.866 . 0 0 "[ . 1 .]" 1
303 1 33 LEU H 1 33 LEU MD2 . . 5.750 3.603 3.031 3.947 . 0 0 "[ . 1 .]" 1
304 1 33 LEU H 1 33 LEU HG . . 2.870 2.576 2.041 2.955 0.085 15 0 "[ . 1 .]" 1
305 1 33 LEU H 1 46 LYS QE . . 6.880 4.338 3.177 5.186 . 0 0 "[ . 1 .]" 1
306 1 33 LEU HA 1 33 LEU MD2 . . 3.610 2.022 1.903 2.291 . 0 0 "[ . 1 .]" 1
307 1 33 LEU HA 1 33 LEU HG . . 3.180 2.865 2.716 3.096 . 0 0 "[ . 1 .]" 1
308 1 33 LEU HA 1 34 PRO HD3 . . 3.420 2.012 1.958 2.095 . 0 0 "[ . 1 .]" 1
309 1 33 LEU HB2 1 46 LYS HB2 . . 4.260 4.319 4.234 4.368 0.108 5 0 "[ . 1 .]" 1
310 1 33 LEU HB2 1 46 LYS QD . . 5.670 4.086 3.107 4.753 . 0 0 "[ . 1 .]" 1
311 1 33 LEU HB3 1 34 PRO HD3 . . 3.490 3.204 2.972 3.433 . 0 0 "[ . 1 .]" 1
312 1 33 LEU HB3 1 37 TRP HB3 . . 4.690 2.804 2.599 3.129 . 0 0 "[ . 1 .]" 1
313 1 33 LEU HB3 1 37 TRP HE3 . . 5.160 4.188 3.836 4.608 . 0 0 "[ . 1 .]" 1
314 1 33 LEU HB3 1 46 LYS HB2 . . 5.500 4.608 4.325 5.143 . 0 0 "[ . 1 .]" 1
315 1 33 LEU HB3 1 46 LYS QD . . 6.720 4.397 3.175 5.886 . 0 0 "[ . 1 .]" 1
316 1 33 LEU MD1 1 34 PRO HD2 . . 6.530 3.782 3.457 4.020 . 0 0 "[ . 1 .]" 1
317 1 33 LEU MD1 1 37 TRP HD1 . . 6.530 4.013 3.627 4.271 . 0 0 "[ . 1 .]" 1
318 1 33 LEU MD1 1 37 TRP HE1 . . 6.530 3.489 2.955 4.034 . 0 0 "[ . 1 .]" 1
319 1 33 LEU MD1 1 37 TRP HE3 . . 4.700 3.573 3.275 3.786 . 0 0 "[ . 1 .]" 1
320 1 33 LEU MD1 1 37 TRP HH2 . . 6.530 3.894 3.421 4.410 . 0 0 "[ . 1 .]" 1
321 1 33 LEU MD1 1 37 TRP HZ2 . . 6.530 3.405 2.794 4.041 . 0 0 "[ . 1 .]" 1
322 1 33 LEU MD1 1 37 TRP HZ3 . . 5.810 3.902 3.478 4.196 . 0 0 "[ . 1 .]" 1
323 1 33 LEU MD1 1 46 LYS HB2 . . 5.820 3.860 3.535 4.099 . 0 0 "[ . 1 .]" 1
324 1 33 LEU MD1 1 46 LYS HB3 . . 7.030 4.467 4.159 4.750 . 0 0 "[ . 1 .]" 1
325 1 33 LEU MD1 1 46 LYS QD . . 7.900 4.490 3.955 5.040 . 0 0 "[ . 1 .]" 1
326 1 33 LEU MD1 1 46 LYS QG . . 7.900 5.128 4.801 5.492 . 0 0 "[ . 1 .]" 1
327 1 33 LEU MD2 1 34 PRO HD2 . . 4.570 2.224 1.968 2.723 . 0 0 "[ . 1 .]" 1
328 1 33 LEU MD2 1 37 TRP HD1 . . 5.130 2.834 2.538 3.114 . 0 0 "[ . 1 .]" 1
329 1 33 LEU MD2 1 37 TRP HE1 . . 5.880 3.140 2.824 3.383 . 0 0 "[ . 1 .]" 1
330 1 33 LEU MD2 1 37 TRP HE3 . . 6.530 4.976 4.574 5.418 . 0 0 "[ . 1 .]" 1
331 1 34 PRO HB2 1 36 ASP H . . 3.110 2.497 2.069 3.134 0.024 4 0 "[ . 1 .]" 1
332 1 34 PRO HB2 1 37 TRP H . . 3.270 3.174 2.711 3.547 0.277 13 0 "[ . 1 .]" 1
333 1 34 PRO HB2 1 37 TRP HD1 . . 5.500 5.619 5.515 5.700 0.200 13 0 "[ . 1 .]" 1
334 1 34 PRO QG 1 36 ASP H . . 6.380 3.951 3.187 4.526 . 0 0 "[ . 1 .]" 1
335 1 34 PRO QG 1 37 TRP H . . 6.380 3.239 2.895 3.480 . 0 0 "[ . 1 .]" 1
336 1 36 ASP H 1 36 ASP HB2 . . 3.740 2.640 2.031 3.586 . 0 0 "[ . 1 .]" 1
337 1 36 ASP H 1 36 ASP HB3 . . 3.800 3.055 2.365 3.584 . 0 0 "[ . 1 .]" 1
338 1 36 ASP H 1 37 TRP H . . 3.020 2.520 1.869 2.814 . 0 0 "[ . 1 .]" 1
339 1 37 TRP H 1 37 TRP HB2 . . 2.900 2.548 2.329 2.680 . 0 0 "[ . 1 .]" 1
340 1 37 TRP H 1 37 TRP HB3 . . 2.710 2.474 2.342 2.602 . 0 0 "[ . 1 .]" 1
341 1 37 TRP HB2 1 37 TRP HD1 . . 3.420 2.674 2.625 2.810 . 0 0 "[ . 1 .]" 1
342 1 37 TRP HE3 1 38 VAL HA . . 4.010 2.669 2.407 3.323 . 0 0 "[ . 1 .]" 1
343 1 37 TRP HE3 1 46 LYS H . . 5.040 3.583 3.312 3.813 . 0 0 "[ . 1 .]" 1
344 1 37 TRP HE3 1 46 LYS HA . . 4.070 3.386 3.119 3.772 . 0 0 "[ . 1 .]" 1
345 1 37 TRP HZ2 1 40 PRO HG2 . . 5.500 4.162 3.277 4.959 . 0 0 "[ . 1 .]" 1
346 1 37 TRP HZ3 1 46 LYS HA . . 5.500 2.749 2.296 3.173 . 0 0 "[ . 1 .]" 1
347 1 37 TRP HZ3 1 46 LYS HB3 . . 6.000 3.461 3.044 3.741 . 0 0 "[ . 1 .]" 1
348 1 37 TRP HZ3 1 46 LYS QG . . 6.880 5.031 4.723 5.374 . 0 0 "[ . 1 .]" 1
349 1 37 TRP HZ3 1 49 PHE QD . . 7.620 3.015 2.240 3.746 . 0 0 "[ . 1 .]" 1
350 1 38 VAL H 1 38 VAL HB . . 4.110 3.892 3.849 3.925 . 0 0 "[ . 1 .]" 1
351 1 38 VAL H 1 38 VAL MG1 . . 4.450 3.069 2.259 3.464 . 0 0 "[ . 1 .]" 1
352 1 38 VAL H 1 38 VAL MG2 . . 3.680 2.549 2.099 3.178 . 0 0 "[ . 1 .]" 1
353 1 38 VAL HA 1 38 VAL HB . . 2.620 2.491 2.430 2.547 . 0 0 "[ . 1 .]" 1
354 1 38 VAL HA 1 38 VAL MG1 . . 3.710 2.211 2.114 2.363 . 0 0 "[ . 1 .]" 1
355 1 38 VAL HA 1 39 CYS H . . 3.270 2.474 2.278 2.906 . 0 0 "[ . 1 .]" 1
356 1 38 VAL HA 1 45 PRO HA . . 3.420 2.922 2.201 3.499 0.079 12 0 "[ . 1 .]" 1
357 1 38 VAL HA 1 46 LYS H . . 3.670 2.707 2.217 3.077 . 0 0 "[ . 1 .]" 1
358 1 38 VAL HB 1 39 CYS H . . 3.490 2.577 1.838 2.995 . 0 0 "[ . 1 .]" 1
359 1 38 VAL HB 1 43 GLY HA2 . . 3.700 3.611 3.448 3.805 0.105 10 0 "[ . 1 .]" 1
360 1 38 VAL HB 1 43 GLY HA3 . . 5.500 4.719 4.618 4.872 . 0 0 "[ . 1 .]" 1
361 1 38 VAL HB 1 45 PRO HA . . 2.740 2.755 2.465 3.075 0.335 12 0 "[ . 1 .]" 1
362 1 38 VAL MG1 1 39 CYS H . . 6.530 3.702 3.557 3.930 . 0 0 "[ . 1 .]" 1
363 1 38 VAL MG1 1 43 GLY HA2 . . 6.530 4.743 4.670 4.844 . 0 0 "[ . 1 .]" 1
364 1 38 VAL MG1 1 43 GLY HA3 . . 6.530 5.436 5.318 5.566 . 0 0 "[ . 1 .]" 1
365 1 38 VAL MG1 1 46 LYS H . . 6.430 2.256 1.999 2.851 . 0 0 "[ . 1 .]" 1
366 1 38 VAL MG2 1 39 CYS H . . 6.530 3.560 2.663 4.008 . 0 0 "[ . 1 .]" 1
367 1 38 VAL MG2 1 43 GLY HA2 . . 4.950 3.023 2.509 3.305 . 0 0 "[ . 1 .]" 1
368 1 38 VAL MG2 1 43 GLY HA3 . . 5.540 4.222 3.823 4.571 . 0 0 "[ . 1 .]" 1
369 1 38 VAL MG2 1 46 LYS H . . 5.660 4.837 4.751 4.940 . 0 0 "[ . 1 .]" 1
370 1 39 CYS C 1 39 CYS SG . . 3.100 3.098 2.995 3.132 0.032 10 0 "[ . 1 .]" 1
371 1 39 CYS SG 1 42 CYS SG . . 4.000 3.993 3.805 4.014 0.014 5 0 "[ . 1 .]" 1
372 1 42 CYS C 1 42 CYS SG . . 3.100 3.079 2.960 3.133 0.033 11 0 "[ . 1 .]" 1
373 1 45 PRO HG2 1 48 GLU HB2 . . 5.500 3.500 2.716 4.235 . 0 0 "[ . 1 .]" 1
374 1 45 PRO HG2 1 48 GLU HG2 . . 4.230 3.392 3.110 3.524 . 0 0 "[ . 1 .]" 1
375 1 45 PRO HG2 1 48 GLU HG3 . . 3.890 1.926 1.870 1.965 . 0 0 "[ . 1 .]" 1
376 1 45 PRO HG3 1 48 GLU H . . 5.190 5.047 4.650 5.266 0.076 15 0 "[ . 1 .]" 1
377 1 45 PRO HG3 1 48 GLU HG2 . . 4.690 4.897 4.739 5.007 0.317 14 0 "[ . 1 .]" 1
378 1 46 LYS H 1 46 LYS HB2 . . 3.930 3.493 3.422 3.517 . 0 0 "[ . 1 .]" 1
379 1 46 LYS H 1 46 LYS HB3 . . 3.870 2.247 2.112 2.322 . 0 0 "[ . 1 .]" 1
380 1 46 LYS H 1 47 SER H . . 3.420 2.688 2.612 2.793 . 0 0 "[ . 1 .]" 1
381 1 46 LYS HA 1 48 GLU H . . 3.950 3.489 3.333 3.764 . 0 0 "[ . 1 .]" 1
382 1 46 LYS HA 1 49 PHE H . . 4.290 4.119 2.914 4.351 0.061 7 0 "[ . 1 .]" 1
383 1 46 LYS HA 1 49 PHE QD . . 6.100 2.129 1.985 2.514 . 0 0 "[ . 1 .]" 1
384 1 46 LYS HB2 1 46 LYS QE . . 4.310 2.935 2.168 3.893 . 0 0 "[ . 1 .]" 1
385 1 46 LYS HB2 1 47 SER H . . 4.700 4.367 4.247 4.459 . 0 0 "[ . 1 .]" 1
386 1 47 SER H 1 47 SER HB2 . . 3.770 2.230 2.034 3.572 . 0 0 "[ . 1 .]" 1
387 1 47 SER H 1 48 GLU H . . 3.180 2.516 2.397 2.671 . 0 0 "[ . 1 .]" 1
388 1 48 GLU H 1 48 GLU HB2 . . 3.110 2.426 2.301 2.575 . 0 0 "[ . 1 .]" 1
389 1 48 GLU H 1 48 GLU HB3 . . 3.580 3.614 3.512 3.684 0.104 1 0 "[ . 1 .]" 1
390 1 48 GLU H 1 48 GLU HG2 . . 4.480 3.654 3.238 4.000 . 0 0 "[ . 1 .]" 1
391 1 48 GLU H 1 48 GLU HG3 . . 3.700 2.920 2.390 3.471 . 0 0 "[ . 1 .]" 1
392 1 48 GLU H 1 49 PHE H . . 2.800 2.784 2.369 2.875 0.075 1 0 "[ . 1 .]" 1
393 1 48 GLU H 1 49 PHE QD . . 6.660 3.453 2.745 4.581 . 0 0 "[ . 1 .]" 1
394 1 48 GLU HA 1 48 GLU HB3 . . 2.960 2.566 2.470 2.695 . 0 0 "[ . 1 .]" 1
395 1 48 GLU HA 1 48 GLU HG3 . . 3.210 3.166 2.773 3.394 0.184 4 0 "[ . 1 .]" 1
396 1 48 GLU HA 1 49 PHE H . . 3.330 2.993 2.891 3.628 0.298 6 0 "[ . 1 .]" 1
397 1 48 GLU HB2 1 49 PHE QD . . 7.620 4.123 3.475 4.824 . 0 0 "[ . 1 .]" 1
398 1 49 PHE H 1 49 PHE HB2 . . 3.550 2.207 2.039 2.343 . 0 0 "[ . 1 .]" 1
399 1 49 PHE H 1 49 PHE HB3 . . 3.300 3.326 3.213 3.428 0.128 11 0 "[ . 1 .]" 1
400 1 49 PHE H 1 50 GLU H . . 4.170 4.471 4.407 4.611 0.441 6 0 "[ . 1 .]" 1
401 1 49 PHE HA 1 50 GLU H . . 2.400 2.241 2.212 2.304 . 0 0 "[ . 1 .]" 1
402 1 49 PHE HB3 1 50 GLU H . . 3.390 3.407 3.096 3.474 0.084 13 0 "[ . 1 .]" 1
403 1 49 PHE QD 1 50 GLU H . . 6.350 3.419 2.532 4.049 . 0 0 "[ . 1 .]" 1
404 1 50 GLU H 1 50 GLU HB2 . . 4.020 3.545 2.568 3.942 . 0 0 "[ . 1 .]" 1
405 1 50 GLU H 1 50 GLU HG2 . . 4.260 3.528 2.277 4.439 0.179 11 0 "[ . 1 .]" 1
406 1 50 GLU H 1 50 GLU HG3 . . 4.480 4.024 3.182 4.557 0.077 11 0 "[ . 1 .]" 1
407 1 50 GLU H 1 51 ALA H . . 4.480 4.423 4.303 4.534 0.054 11 0 "[ . 1 .]" 1
408 1 50 GLU HA 1 51 ALA H . . 2.740 2.371 2.301 2.456 . 0 0 "[ . 1 .]" 1
409 1 50 GLU HG2 1 51 ALA H . . 4.700 3.726 2.194 4.670 . 0 0 "[ . 1 .]" 1
410 1 50 GLU HG3 1 51 ALA H . . 3.800 2.758 1.944 3.874 0.074 11 0 "[ . 1 .]" 1
411 1 51 ALA HA 1 52 ALA H . . 2.590 2.194 2.186 2.215 . 0 0 "[ . 1 .]" 1
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