NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
518492 |
2lgq   |
17821 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lgq
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 406
_Distance_constraint_stats_list.Viol_count 813
_Distance_constraint_stats_list.Viol_total 1505.802
_Distance_constraint_stats_list.Viol_max 1.580
_Distance_constraint_stats_list.Viol_rms 0.0620
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.0926
_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 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 1.430 0.155 9 0 "[ . 1 . 2]"
1 8 LEU 2.177 0.155 9 0 "[ . 1 . 2]"
1 9 VAL 4.428 0.354 19 0 "[ . 1 . 2]"
1 10 ASP 3.159 0.354 19 0 "[ . 1 . 2]"
1 11 SER 0.763 0.143 19 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PRO 0.010 0.010 8 0 "[ . 1 . 2]"
1 17 GLU 1.621 0.139 11 0 "[ . 1 . 2]"
1 18 SER 1.216 0.139 11 0 "[ . 1 . 2]"
1 19 GLN 0.625 0.113 14 0 "[ . 1 . 2]"
1 20 GLU 0.263 0.108 18 0 "[ . 1 . 2]"
1 21 LYS 0.300 0.080 9 0 "[ . 1 . 2]"
1 22 LYS 0.596 0.148 3 0 "[ . 1 . 2]"
1 23 PRO 0.228 0.057 10 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 1.044 0.143 19 0 "[ . 1 . 2]"
1 30 SER 0.895 0.092 9 0 "[ . 1 . 2]"
1 31 PRO 2.521 0.143 19 0 "[ . 1 . 2]"
1 32 GLU 1.138 0.119 2 0 "[ . 1 . 2]"
1 33 THR 2.400 0.203 13 0 "[ . 1 . 2]"
1 34 LYS 2.636 0.203 13 0 "[ . 1 . 2]"
1 35 LYS 1.005 0.090 11 0 "[ . 1 . 2]"
1 36 ALA 0.554 0.092 5 0 "[ . 1 . 2]"
1 37 ARG 0.588 0.300 20 0 "[ . 1 . 2]"
1 38 ASP 3.207 0.211 11 0 "[ . 1 . 2]"
1 39 ALA 0.965 0.111 13 0 "[ . 1 . 2]"
1 40 CYS 1.308 0.174 6 0 "[ . 1 . 2]"
1 41 ILE 22.361 1.580 17 19 "[******** *******+**-]"
1 42 ILE 4.482 0.211 11 0 "[ . 1 . 2]"
1 43 GLU 1.673 0.174 6 0 "[ . 1 . 2]"
1 44 LYS 0.990 0.152 10 0 "[ . 1 . 2]"
1 45 GLY 0.803 0.152 10 0 "[ . 1 . 2]"
1 46 GLU 1.817 0.509 18 1 "[ . 1 . + 2]"
1 47 GLU 0.657 0.103 12 0 "[ . 1 . 2]"
1 48 HIS 0.061 0.028 10 0 "[ . 1 . 2]"
1 49 CYS 0.557 0.509 18 1 "[ . 1 . + 2]"
1 50 GLY 6.160 0.547 9 1 "[ . +1 . 2]"
1 52 LEU 22.476 1.580 17 19 "[******** *******+**-]"
1 53 ILE 9.052 0.547 9 1 "[ . +1 . 2]"
1 54 GLU 2.492 0.115 12 0 "[ . 1 . 2]"
1 55 ALA 2.772 0.165 5 0 "[ . 1 . 2]"
1 56 HIS 0.614 0.245 1 0 "[ . 1 . 2]"
1 57 LYS 4.066 0.165 5 0 "[ . 1 . 2]"
1 58 GLU 3.522 0.245 9 0 "[ . 1 . 2]"
1 59 SER 0.533 0.073 6 0 "[ . 1 . 2]"
1 60 MET 0.960 0.073 6 0 "[ . 1 . 2]"
1 61 ARG 3.512 0.272 7 0 "[ . 1 . 2]"
1 62 ALA 1.154 0.113 17 0 "[ . 1 . 2]"
1 63 LEU 5.701 0.285 13 0 "[ . 1 . 2]"
1 64 GLY 3.356 0.512 7 1 "[ . + 1 . 2]"
1 65 PHE 1.905 0.188 3 0 "[ . 1 . 2]"
1 66 LYS 6.763 0.512 7 1 "[ . + 1 . 2]"
1 67 ILE 1.550 0.169 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 THR H 1 4 THR HB . . 4.160 3.369 2.361 3.934 . 0 0 "[ . 1 . 2]" 1
2 1 4 THR H 1 4 THR MG . . 4.410 3.020 2.230 3.992 . 0 0 "[ . 1 . 2]" 1
3 1 6 PRO HA 1 7 GLY H . . 3.550 2.288 2.152 2.435 . 0 0 "[ . 1 . 2]" 1
4 1 7 GLY HA3 1 8 LEU H . . 3.370 3.311 2.928 3.525 0.155 9 0 "[ . 1 . 2]" 1
5 1 7 GLY HA3 1 8 LEU MD2 . . 4.520 4.054 3.377 4.582 0.062 11 0 "[ . 1 . 2]" 1
6 1 7 GLY HA3 1 9 VAL H . . 4.680 4.494 4.176 4.799 0.119 19 0 "[ . 1 . 2]" 1
7 1 8 LEU H 1 9 VAL H . . 4.020 3.486 2.741 3.897 . 0 0 "[ . 1 . 2]" 1
8 1 8 LEU HA 1 8 LEU HG . . 3.640 3.595 3.190 3.780 0.140 8 0 "[ . 1 . 2]" 1
9 1 8 LEU HA 1 9 VAL H . . 2.960 2.576 2.199 3.019 0.059 11 0 "[ . 1 . 2]" 1
10 1 8 LEU QB 1 9 VAL H . . 4.840 3.951 3.804 4.105 . 0 0 "[ . 1 . 2]" 1
11 1 9 VAL H 1 9 VAL HB . . 3.900 3.504 2.624 3.938 0.038 7 0 "[ . 1 . 2]" 1
12 1 9 VAL H 1 9 VAL QG . . 3.970 2.443 1.878 3.044 . 0 0 "[ . 1 . 2]" 1
13 1 9 VAL H 1 9 VAL MG2 . . 3.420 2.495 1.895 3.154 . 0 0 "[ . 1 . 2]" 1
14 1 9 VAL H 1 10 ASP H . . 3.860 4.015 3.813 4.214 0.354 19 0 "[ . 1 . 2]" 1
15 1 9 VAL HA 1 9 VAL MG1 . . 3.570 2.275 2.169 2.382 . 0 0 "[ . 1 . 2]" 1
16 1 9 VAL HA 1 10 ASP H . . 3.030 2.145 2.016 2.378 . 0 0 "[ . 1 . 2]" 1
17 1 9 VAL HB 1 11 SER H . . 4.920 4.710 3.661 5.063 0.143 19 0 "[ . 1 . 2]" 1
18 1 9 VAL MG1 1 10 ASP H . . 4.000 3.602 3.038 4.006 0.006 8 0 "[ . 1 . 2]" 1
19 1 10 ASP H 1 10 ASP HB2 . . 4.140 2.993 2.368 3.907 . 0 0 "[ . 1 . 2]" 1
20 1 10 ASP H 1 10 ASP HB3 . . 3.940 2.851 2.373 3.705 . 0 0 "[ . 1 . 2]" 1
21 1 13 PRO HA 1 14 ALA H . . 2.730 2.331 2.141 2.554 . 0 0 "[ . 1 . 2]" 1
22 1 14 ALA H 1 14 ALA MB . . 2.970 2.412 2.129 2.896 . 0 0 "[ . 1 . 2]" 1
23 1 16 PRO HA 1 17 GLU H . . 2.850 2.332 2.116 2.860 0.010 8 0 "[ . 1 . 2]" 1
24 1 17 GLU H 1 17 GLU HB3 . . 3.970 2.883 2.338 3.748 . 0 0 "[ . 1 . 2]" 1
25 1 17 GLU HA 1 17 GLU HG3 . . 3.830 3.400 2.340 3.836 0.006 13 0 "[ . 1 . 2]" 1
26 1 17 GLU HB2 1 17 GLU HG3 . . 2.620 2.472 2.335 2.646 0.026 12 0 "[ . 1 . 2]" 1
27 1 17 GLU HB2 1 18 SER H . . 5.800 3.565 2.246 4.415 . 0 0 "[ . 1 . 2]" 1
28 1 17 GLU HG2 1 18 SER H . . 5.370 3.563 2.499 4.793 . 0 0 "[ . 1 . 2]" 1
29 1 17 GLU HG3 1 18 SER H . . 4.600 3.039 2.371 3.782 . 0 0 "[ . 1 . 2]" 1
30 1 17 GLU HG3 1 18 SER HB2 . . 5.410 5.047 3.565 5.521 0.111 7 0 "[ . 1 . 2]" 1
31 1 17 GLU HG3 1 18 SER HB3 . . 4.940 4.581 2.947 5.079 0.139 11 0 "[ . 1 . 2]" 1
32 1 17 GLU HG3 1 19 GLN H . . 5.800 5.457 4.202 5.913 0.113 14 0 "[ . 1 . 2]" 1
33 1 19 GLN HA 1 19 GLN QG . . 3.750 2.697 2.319 3.381 . 0 0 "[ . 1 . 2]" 1
34 1 19 GLN HA 1 20 GLU H . . 3.280 2.507 2.152 3.388 0.108 18 0 "[ . 1 . 2]" 1
35 1 19 GLN HB3 1 19 GLN QG . . 2.540 2.329 2.142 2.422 . 0 0 "[ . 1 . 2]" 1
36 1 21 LYS HA 1 21 LYS HG3 . . 2.760 2.531 2.321 2.840 0.080 9 0 "[ . 1 . 2]" 1
37 1 21 LYS HA 1 22 LYS H . . 3.270 2.207 2.106 2.299 . 0 0 "[ . 1 . 2]" 1
38 1 21 LYS HB3 1 21 LYS QE . . 4.230 3.976 2.975 4.294 0.064 11 0 "[ . 1 . 2]" 1
39 1 21 LYS QE 1 21 LYS HG3 . . 3.830 2.590 2.252 3.045 . 0 0 "[ . 1 . 2]" 1
40 1 21 LYS HG3 1 22 LYS H . . 3.660 3.107 2.324 3.704 0.044 11 0 "[ . 1 . 2]" 1
41 1 22 LYS H 1 22 LYS HB2 . . 4.040 2.544 2.251 3.244 . 0 0 "[ . 1 . 2]" 1
42 1 22 LYS H 1 22 LYS HB3 . . 4.190 3.370 2.372 3.790 . 0 0 "[ . 1 . 2]" 1
43 1 22 LYS H 1 22 LYS QG . . 4.870 3.225 2.190 4.186 . 0 0 "[ . 1 . 2]" 1
44 1 22 LYS HA 1 22 LYS QD . . 4.160 3.104 2.230 4.090 . 0 0 "[ . 1 . 2]" 1
45 1 22 LYS HA 1 22 LYS QE . . 3.040 2.329 1.918 3.188 0.148 3 0 "[ . 1 . 2]" 1
46 1 22 LYS HA 1 22 LYS QG . . 3.730 2.799 2.350 3.183 . 0 0 "[ . 1 . 2]" 1
47 1 22 LYS HA 1 23 PRO HD2 . . 2.690 2.459 2.180 2.747 0.057 10 0 "[ . 1 . 2]" 1
48 1 22 LYS HA 1 23 PRO HD3 . . 2.870 2.410 2.067 2.623 . 0 0 "[ . 1 . 2]" 1
49 1 22 LYS HA 1 23 PRO QG . . 4.770 4.069 3.923 4.157 . 0 0 "[ . 1 . 2]" 1
50 1 22 LYS HB2 1 23 PRO HD2 . . 4.830 3.959 3.667 4.442 . 0 0 "[ . 1 . 2]" 1
51 1 22 LYS HB3 1 23 PRO HD2 . . 4.760 2.898 2.140 4.802 0.042 16 0 "[ . 1 . 2]" 1
52 1 22 LYS QD 1 22 LYS QE . . 2.400 2.112 2.011 2.130 . 0 0 "[ . 1 . 2]" 1
53 1 22 LYS QD 1 22 LYS QG . . 2.400 2.018 1.992 2.046 . 0 0 "[ . 1 . 2]" 1
54 1 22 LYS QD 1 23 PRO HD2 . . 4.530 3.466 2.265 4.560 0.030 1 0 "[ . 1 . 2]" 1
55 1 23 PRO HA 1 24 LEU H . . 2.670 2.289 2.156 2.555 . 0 0 "[ . 1 . 2]" 1
56 1 23 PRO HB2 1 24 LEU H . . 4.550 3.154 2.355 3.712 . 0 0 "[ . 1 . 2]" 1
57 1 24 LEU H 1 24 LEU QB . . 3.900 2.389 2.128 3.313 . 0 0 "[ . 1 . 2]" 1
58 1 24 LEU H 1 24 LEU MD1 . . 4.730 3.898 2.357 4.482 . 0 0 "[ . 1 . 2]" 1
59 1 24 LEU HA 1 25 LYS H . . 3.020 2.214 2.052 2.533 . 0 0 "[ . 1 . 2]" 1
60 1 29 ALA H 1 29 ALA MB . . 3.250 2.608 2.291 2.773 . 0 0 "[ . 1 . 2]" 1
61 1 29 ALA H 1 31 PRO HD2 . . 4.330 4.345 4.135 4.473 0.143 19 0 "[ . 1 . 2]" 1
62 1 29 ALA HA 1 31 PRO HD3 . . 5.800 4.505 4.024 5.115 . 0 0 "[ . 1 . 2]" 1
63 1 30 SER H 1 33 THR MG . . 5.800 5.505 4.880 5.892 0.092 9 0 "[ . 1 . 2]" 1
64 1 30 SER HA 1 31 PRO HD2 . . 3.280 2.173 2.053 2.303 . 0 0 "[ . 1 . 2]" 1
65 1 30 SER HA 1 31 PRO HD3 . . 3.240 3.187 3.047 3.301 0.061 4 0 "[ . 1 . 2]" 1
66 1 30 SER HA 1 31 PRO QG . . 3.960 3.945 3.776 4.047 0.087 19 0 "[ . 1 . 2]" 1
67 1 30 SER HA 1 32 GLU H . . 5.130 3.538 3.270 3.778 . 0 0 "[ . 1 . 2]" 1
68 1 31 PRO HA 1 34 LYS HB2 . . 5.800 3.985 3.350 5.245 . 0 0 "[ . 1 . 2]" 1
69 1 31 PRO HA 1 34 LYS HB3 . . 4.830 2.649 2.108 4.452 . 0 0 "[ . 1 . 2]" 1
70 1 31 PRO HA 1 34 LYS QG . . 3.720 3.357 2.124 3.815 0.095 4 0 "[ . 1 . 2]" 1
71 1 31 PRO HA 1 35 LYS H . . 5.740 3.960 3.679 4.242 . 0 0 "[ . 1 . 2]" 1
72 1 31 PRO HA 1 35 LYS QD . . 3.940 3.868 3.672 4.030 0.090 11 0 "[ . 1 . 2]" 1
73 1 31 PRO HD3 1 32 GLU QG . . 5.760 5.577 5.079 5.840 0.080 14 0 "[ . 1 . 2]" 1
74 1 32 GLU H 1 32 GLU QB . . 3.580 2.494 2.345 2.690 . 0 0 "[ . 1 . 2]" 1
75 1 32 GLU H 1 32 GLU QG . . 4.360 2.408 2.075 2.775 . 0 0 "[ . 1 . 2]" 1
76 1 32 GLU H 1 33 THR H . . 4.210 2.768 2.559 2.975 . 0 0 "[ . 1 . 2]" 1
77 1 32 GLU HA 1 35 LYS H . . 3.970 3.475 3.186 3.770 . 0 0 "[ . 1 . 2]" 1
78 1 32 GLU HA 1 35 LYS QB . . 3.890 2.596 2.315 3.186 . 0 0 "[ . 1 . 2]" 1
79 1 32 GLU QB 1 33 THR H . . 4.150 3.116 2.440 3.770 . 0 0 "[ . 1 . 2]" 1
80 1 32 GLU QB 1 33 THR MG . . 4.410 3.701 2.989 4.379 . 0 0 "[ . 1 . 2]" 1
81 1 32 GLU QG 1 33 THR H . . 5.660 3.510 2.166 4.453 . 0 0 "[ . 1 . 2]" 1
82 1 32 GLU QG 1 33 THR HA . . 5.800 4.973 3.454 5.919 0.119 2 0 "[ . 1 . 2]" 1
83 1 33 THR H 1 33 THR MG . . 3.850 2.398 2.268 2.735 . 0 0 "[ . 1 . 2]" 1
84 1 33 THR H 1 34 LYS H . . 3.110 2.538 2.379 2.714 . 0 0 "[ . 1 . 2]" 1
85 1 33 THR H 1 34 LYS HB2 . . 5.800 5.487 5.015 6.003 0.203 13 0 "[ . 1 . 2]" 1
86 1 33 THR H 1 34 LYS HB3 . . 5.800 4.449 4.135 4.962 . 0 0 "[ . 1 . 2]" 1
87 1 33 THR H 1 35 LYS H . . 5.800 4.135 3.615 4.431 . 0 0 "[ . 1 . 2]" 1
88 1 33 THR H 1 36 ALA MB . . 5.800 4.652 4.468 4.870 . 0 0 "[ . 1 . 2]" 1
89 1 33 THR HA 1 33 THR MG . . 3.310 2.402 2.300 2.467 . 0 0 "[ . 1 . 2]" 1
90 1 33 THR HA 1 36 ALA MB . . 3.610 2.460 2.167 2.793 . 0 0 "[ . 1 . 2]" 1
91 1 33 THR HB 1 34 LYS H . . 5.800 3.770 3.349 3.994 . 0 0 "[ . 1 . 2]" 1
92 1 33 THR HB 1 55 ALA MB . . 5.010 3.950 3.163 4.914 . 0 0 "[ . 1 . 2]" 1
93 1 33 THR HB 1 56 HIS HB2 . . 4.880 3.326 2.221 4.929 0.049 9 0 "[ . 1 . 2]" 1
94 1 33 THR MG 1 55 ALA MB . . 3.440 3.391 3.095 3.517 0.077 19 0 "[ . 1 . 2]" 1
95 1 33 THR MG 1 59 SER QB . . 3.820 2.933 2.251 3.829 0.009 5 0 "[ . 1 . 2]" 1
96 1 34 LYS H 1 34 LYS HB2 . . 3.670 3.040 2.620 3.642 . 0 0 "[ . 1 . 2]" 1
97 1 34 LYS H 1 34 LYS HB3 . . 3.530 2.239 2.051 2.663 . 0 0 "[ . 1 . 2]" 1
98 1 34 LYS H 1 34 LYS QG . . 4.820 3.522 2.199 3.916 . 0 0 "[ . 1 . 2]" 1
99 1 34 LYS H 1 35 LYS H . . 3.090 2.820 2.477 2.987 . 0 0 "[ . 1 . 2]" 1
100 1 34 LYS H 1 36 ALA MB . . 5.800 4.822 4.514 5.094 . 0 0 "[ . 1 . 2]" 1
101 1 34 LYS HA 1 34 LYS QG . . 3.730 3.032 2.505 3.410 . 0 0 "[ . 1 . 2]" 1
102 1 34 LYS HB2 1 34 LYS HD2 . . 3.030 2.704 2.350 3.100 0.070 11 0 "[ . 1 . 2]" 1
103 1 34 LYS HB2 1 35 LYS H . . 4.790 4.073 3.925 4.281 . 0 0 "[ . 1 . 2]" 1
104 1 34 LYS HB3 1 35 LYS H . . 5.800 3.074 2.520 4.198 . 0 0 "[ . 1 . 2]" 1
105 1 34 LYS QE 1 35 LYS QD . . 2.870 2.884 2.615 2.950 0.080 9 0 "[ . 1 . 2]" 1
106 1 34 LYS QG 1 35 LYS H . . 3.470 2.728 2.367 2.998 . 0 0 "[ . 1 . 2]" 1
107 1 34 LYS QG 1 35 LYS QE . . 4.660 3.730 3.036 4.231 . 0 0 "[ . 1 . 2]" 1
108 1 34 LYS QG 1 36 ALA H . . 5.010 5.008 4.777 5.102 0.092 5 0 "[ . 1 . 2]" 1
109 1 35 LYS H 1 35 LYS QB . . 3.010 2.201 2.127 2.355 . 0 0 "[ . 1 . 2]" 1
110 1 35 LYS H 1 35 LYS HG3 . . 5.290 4.110 3.608 4.278 . 0 0 "[ . 1 . 2]" 1
111 1 35 LYS H 1 36 ALA H . . 2.940 2.807 2.714 2.939 . 0 0 "[ . 1 . 2]" 1
112 1 35 LYS H 1 36 ALA MB . . 4.610 4.449 4.393 4.513 . 0 0 "[ . 1 . 2]" 1
113 1 35 LYS HA 1 35 LYS QE . . 5.190 4.192 3.632 4.569 . 0 0 "[ . 1 . 2]" 1
114 1 35 LYS HA 1 38 ASP H . . 5.200 3.507 3.021 3.843 . 0 0 "[ . 1 . 2]" 1
115 1 35 LYS HA 1 38 ASP QB . . 3.820 2.619 2.166 3.294 . 0 0 "[ . 1 . 2]" 1
116 1 35 LYS QB 1 35 LYS QD . . 2.640 2.490 2.313 2.697 0.057 2 0 "[ . 1 . 2]" 1
117 1 35 LYS QB 1 36 ALA H . . 4.090 2.779 2.469 3.071 . 0 0 "[ . 1 . 2]" 1
118 1 36 ALA H 1 36 ALA MB . . 3.310 2.222 2.182 2.252 . 0 0 "[ . 1 . 2]" 1
119 1 36 ALA MB 1 37 ARG H . . 4.180 2.698 2.534 2.815 . 0 0 "[ . 1 . 2]" 1
120 1 36 ALA MB 1 52 LEU QD . . 3.910 2.065 1.888 2.218 . 0 0 "[ . 1 . 2]" 1
121 1 37 ARG H 1 37 ARG HG3 . . 4.550 4.335 2.973 4.530 . 0 0 "[ . 1 . 2]" 1
122 1 37 ARG H 1 38 ASP H . . 4.150 2.831 2.695 2.938 . 0 0 "[ . 1 . 2]" 1
123 1 37 ARG H 1 40 CYS H . . 5.230 4.673 4.568 4.934 . 0 0 "[ . 1 . 2]" 1
124 1 37 ARG HA 1 37 ARG HG3 . . 3.740 2.845 2.385 3.666 . 0 0 "[ . 1 . 2]" 1
125 1 37 ARG HA 1 40 CYS QB . . 4.830 2.798 2.564 3.415 . 0 0 "[ . 1 . 2]" 1
126 1 37 ARG HA 1 41 ILE MD . . 4.960 3.288 2.764 3.944 . 0 0 "[ . 1 . 2]" 1
127 1 37 ARG HA 1 52 LEU QB . . 4.370 3.176 2.329 3.708 . 0 0 "[ . 1 . 2]" 1
128 1 37 ARG HA 1 52 LEU QD . . 4.350 2.560 2.202 3.146 . 0 0 "[ . 1 . 2]" 1
129 1 37 ARG HB2 1 38 ASP H . . 4.650 3.641 2.425 3.983 . 0 0 "[ . 1 . 2]" 1
130 1 37 ARG HB2 1 52 LEU QD . . 5.370 2.637 2.129 3.818 . 0 0 "[ . 1 . 2]" 1
131 1 37 ARG HB3 1 38 ASP H . . 5.800 2.517 2.311 2.909 . 0 0 "[ . 1 . 2]" 1
132 1 37 ARG QD 1 52 LEU QD . . 3.860 3.631 2.924 3.970 0.110 11 0 "[ . 1 . 2]" 1
133 1 37 ARG QD 1 53 ILE HA . . 4.770 3.063 2.231 4.423 . 0 0 "[ . 1 . 2]" 1
134 1 37 ARG QD 1 53 ILE MD . . 4.840 4.041 2.390 5.140 0.300 20 0 "[ . 1 . 2]" 1
135 1 38 ASP H 1 38 ASP QB . . 3.520 2.313 2.136 2.455 . 0 0 "[ . 1 . 2]" 1
136 1 38 ASP H 1 38 ASP HB3 . . 3.840 3.293 2.360 3.618 . 0 0 "[ . 1 . 2]" 1
137 1 38 ASP H 1 39 ALA H . . 3.820 2.830 2.673 2.973 . 0 0 "[ . 1 . 2]" 1
138 1 38 ASP H 1 39 ALA MB . . 5.800 4.436 4.288 4.576 . 0 0 "[ . 1 . 2]" 1
139 1 38 ASP H 1 41 ILE H . . 4.820 4.758 4.605 4.837 0.017 8 0 "[ . 1 . 2]" 1
140 1 38 ASP H 1 41 ILE MD . . 5.800 4.780 4.357 5.169 . 0 0 "[ . 1 . 2]" 1
141 1 38 ASP H 1 42 ILE H . . 5.800 5.958 5.881 6.011 0.211 11 0 "[ . 1 . 2]" 1
142 1 38 ASP QB 1 39 ALA H . . 3.450 2.574 2.335 2.833 . 0 0 "[ . 1 . 2]" 1
143 1 38 ASP QB 1 39 ALA HA . . 5.040 4.073 3.811 4.461 . 0 0 "[ . 1 . 2]" 1
144 1 38 ASP QB 1 39 ALA MB . . 4.980 3.822 3.650 4.057 . 0 0 "[ . 1 . 2]" 1
145 1 38 ASP QB 1 41 ILE HB . . 4.930 4.662 3.981 4.950 0.020 8 0 "[ . 1 . 2]" 1
146 1 38 ASP QB 1 41 ILE MD . . 5.800 5.464 4.925 5.806 0.006 11 0 "[ . 1 . 2]" 1
147 1 39 ALA H 1 39 ALA MB . . 2.960 2.200 2.172 2.251 . 0 0 "[ . 1 . 2]" 1
148 1 39 ALA H 1 40 CYS H . . 2.860 2.827 2.699 2.898 0.038 7 0 "[ . 1 . 2]" 1
149 1 39 ALA H 1 42 ILE H . . 4.580 4.611 4.500 4.691 0.111 13 0 "[ . 1 . 2]" 1
150 1 39 ALA HA 1 42 ILE H . . 4.550 3.336 3.084 3.622 . 0 0 "[ . 1 . 2]" 1
151 1 39 ALA HA 1 42 ILE HB . . 3.920 2.465 2.164 2.795 . 0 0 "[ . 1 . 2]" 1
152 1 39 ALA HA 1 42 ILE MD . . 5.170 3.493 2.393 5.126 . 0 0 "[ . 1 . 2]" 1
153 1 39 ALA MB 1 40 CYS H . . 4.130 2.623 2.475 2.780 . 0 0 "[ . 1 . 2]" 1
154 1 39 ALA MB 1 40 CYS QB . . 5.800 3.856 3.675 4.003 . 0 0 "[ . 1 . 2]" 1
155 1 39 ALA MB 1 42 ILE H . . 5.440 4.552 4.389 4.726 . 0 0 "[ . 1 . 2]" 1
156 1 40 CYS H 1 41 ILE H . . 4.030 2.737 2.612 2.884 . 0 0 "[ . 1 . 2]" 1
157 1 40 CYS H 1 41 ILE MD . . 5.220 4.224 4.042 4.603 . 0 0 "[ . 1 . 2]" 1
158 1 40 CYS H 1 42 ILE H . . 4.440 4.077 3.927 4.180 . 0 0 "[ . 1 . 2]" 1
159 1 40 CYS H 1 52 LEU QD . . 5.800 4.299 3.918 4.815 . 0 0 "[ . 1 . 2]" 1
160 1 40 CYS HA 1 42 ILE H . . 5.020 4.363 4.215 4.514 . 0 0 "[ . 1 . 2]" 1
161 1 40 CYS HA 1 43 GLU H . . 5.230 3.251 3.006 3.445 . 0 0 "[ . 1 . 2]" 1
162 1 40 CYS HA 1 43 GLU QB . . 3.550 2.542 2.024 2.832 . 0 0 "[ . 1 . 2]" 1
163 1 40 CYS HA 1 43 GLU HG3 . . 3.920 3.936 3.628 4.094 0.174 6 0 "[ . 1 . 2]" 1
164 1 40 CYS HA 1 44 LYS H . . 4.940 3.602 3.340 3.788 . 0 0 "[ . 1 . 2]" 1
165 1 40 CYS QB 1 41 ILE H . . 3.810 2.627 2.498 2.718 . 0 0 "[ . 1 . 2]" 1
166 1 40 CYS QB 1 41 ILE MD . . 3.470 2.809 2.508 3.363 . 0 0 "[ . 1 . 2]" 1
167 1 40 CYS QB 1 49 CYS QB . . 4.620 2.892 2.759 3.176 . 0 0 "[ . 1 . 2]" 1
168 1 40 CYS QB 1 52 LEU QD . . 3.540 3.069 2.511 3.596 0.056 17 0 "[ . 1 . 2]" 1
169 1 40 CYS QB 1 52 LEU HG . . 4.070 2.570 2.083 3.086 . 0 0 "[ . 1 . 2]" 1
170 1 41 ILE H 1 41 ILE HB . . 3.760 2.235 2.175 2.302 . 0 0 "[ . 1 . 2]" 1
171 1 41 ILE H 1 41 ILE MD . . 3.730 2.446 2.331 2.550 . 0 0 "[ . 1 . 2]" 1
172 1 41 ILE H 1 41 ILE HG12 . . 4.090 4.030 3.909 4.093 0.003 20 0 "[ . 1 . 2]" 1
173 1 41 ILE H 1 42 ILE H . . 3.070 2.775 2.696 2.961 . 0 0 "[ . 1 . 2]" 1
174 1 41 ILE H 1 52 LEU QB . . 5.570 5.530 5.055 5.691 0.121 18 0 "[ . 1 . 2]" 1
175 1 41 ILE HA 1 41 ILE MD . . 4.130 2.491 2.249 2.844 . 0 0 "[ . 1 . 2]" 1
176 1 41 ILE HA 1 44 LYS H . . 5.330 3.694 3.500 3.932 . 0 0 "[ . 1 . 2]" 1
177 1 41 ILE HA 1 45 GLY H . . 3.990 2.383 2.129 2.645 . 0 0 "[ . 1 . 2]" 1
178 1 41 ILE HA 1 45 GLY HA2 . . 5.800 2.493 2.164 3.095 . 0 0 "[ . 1 . 2]" 1
179 1 41 ILE HA 1 46 GLU H . . 5.760 3.961 3.554 4.406 . 0 0 "[ . 1 . 2]" 1
180 1 41 ILE HA 1 46 GLU HA . . 5.380 4.204 3.872 4.491 . 0 0 "[ . 1 . 2]" 1
181 1 41 ILE HA 1 52 LEU QD . . 5.800 6.851 6.177 7.380 1.580 17 19 "[******** *******+**-]" 1
182 1 41 ILE MD 1 45 GLY HA2 . . 5.190 4.101 3.552 5.189 . 0 0 "[ . 1 . 2]" 1
183 1 41 ILE MD 1 46 GLU H . . 5.090 4.069 3.632 4.978 . 0 0 "[ . 1 . 2]" 1
184 1 41 ILE MD 1 46 GLU HA . . 3.930 2.481 2.212 3.185 . 0 0 "[ . 1 . 2]" 1
185 1 41 ILE MD 1 46 GLU QG . . 3.620 2.925 2.400 3.652 0.032 18 0 "[ . 1 . 2]" 1
186 1 41 ILE MD 1 49 CYS HA . . 5.650 4.670 4.462 5.121 . 0 0 "[ . 1 . 2]" 1
187 1 41 ILE MD 1 49 CYS QB . . 5.300 2.330 2.145 2.813 . 0 0 "[ . 1 . 2]" 1
188 1 41 ILE HG12 1 46 GLU HA . . 4.380 3.875 3.563 4.185 . 0 0 "[ . 1 . 2]" 1
189 1 41 ILE HG12 1 46 GLU QG . . 5.000 2.738 2.264 3.523 . 0 0 "[ . 1 . 2]" 1
190 1 41 ILE MG 1 42 ILE HA . . 3.910 3.527 3.310 3.698 . 0 0 "[ . 1 . 2]" 1
191 1 41 ILE MG 1 45 GLY H . . 5.370 4.230 3.838 4.528 . 0 0 "[ . 1 . 2]" 1
192 1 41 ILE MG 1 46 GLU H . . 4.400 3.695 3.306 4.132 . 0 0 "[ . 1 . 2]" 1
193 1 41 ILE MG 1 46 GLU HA . . 4.590 4.561 4.009 4.654 0.064 15 0 "[ . 1 . 2]" 1
194 1 41 ILE MG 1 46 GLU QG . . 4.320 3.062 2.292 3.493 . 0 0 "[ . 1 . 2]" 1
195 1 42 ILE H 1 42 ILE HB . . 3.120 2.341 2.266 2.491 . 0 0 "[ . 1 . 2]" 1
196 1 42 ILE H 1 42 ILE MD . . 4.200 3.618 3.455 3.896 . 0 0 "[ . 1 . 2]" 1
197 1 42 ILE H 1 42 ILE HG12 . . 4.160 3.416 2.454 4.033 . 0 0 "[ . 1 . 2]" 1
198 1 42 ILE H 1 42 ILE HG13 . . 4.630 2.989 2.416 3.903 . 0 0 "[ . 1 . 2]" 1
199 1 42 ILE H 1 42 ILE MG . . 4.380 3.777 3.741 3.845 . 0 0 "[ . 1 . 2]" 1
200 1 42 ILE H 1 43 GLU H . . 3.180 2.767 2.645 2.832 . 0 0 "[ . 1 . 2]" 1
201 1 42 ILE H 1 43 GLU QB . . 4.690 4.651 4.217 4.765 0.075 19 0 "[ . 1 . 2]" 1
202 1 42 ILE H 1 44 LYS H . . 4.970 4.443 4.273 4.673 . 0 0 "[ . 1 . 2]" 1
203 1 42 ILE HA 1 42 ILE MD . . 4.060 3.232 2.092 3.878 . 0 0 "[ . 1 . 2]" 1
204 1 42 ILE HA 1 42 ILE HG12 . . 3.930 2.638 2.383 3.061 . 0 0 "[ . 1 . 2]" 1
205 1 42 ILE HA 1 42 ILE HG13 . . 4.110 3.029 2.542 3.751 . 0 0 "[ . 1 . 2]" 1
206 1 42 ILE HA 1 42 ILE MG . . 3.520 2.609 2.469 2.718 . 0 0 "[ . 1 . 2]" 1
207 1 42 ILE HB 1 42 ILE MD . . 3.720 2.700 2.337 3.312 . 0 0 "[ . 1 . 2]" 1
208 1 42 ILE HB 1 43 GLU H . . 4.030 2.851 2.502 3.181 . 0 0 "[ . 1 . 2]" 1
209 1 42 ILE MD 1 43 GLU H . . 5.440 4.827 4.595 5.013 . 0 0 "[ . 1 . 2]" 1
210 1 42 ILE MG 1 43 GLU H . . 5.280 3.216 2.999 3.513 . 0 0 "[ . 1 . 2]" 1
211 1 42 ILE MG 1 43 GLU HA . . 4.040 3.319 3.078 3.842 . 0 0 "[ . 1 . 2]" 1
212 1 43 GLU H 1 43 GLU QB . . 3.750 2.277 2.043 2.396 . 0 0 "[ . 1 . 2]" 1
213 1 43 GLU H 1 44 LYS H . . 4.090 2.731 2.477 2.919 . 0 0 "[ . 1 . 2]" 1
214 1 43 GLU HA 1 43 GLU HG3 . . 4.220 3.402 2.991 3.792 . 0 0 "[ . 1 . 2]" 1
215 1 43 GLU QB 1 43 GLU HG2 . . 2.530 2.423 2.132 2.574 0.044 20 0 "[ . 1 . 2]" 1
216 1 43 GLU QB 1 44 LYS H . . 4.320 2.639 2.258 2.906 . 0 0 "[ . 1 . 2]" 1
217 1 44 LYS H 1 44 LYS HB2 . . 4.010 2.816 2.564 3.931 . 0 0 "[ . 1 . 2]" 1
218 1 44 LYS H 1 44 LYS QD . . 5.800 4.260 2.776 4.567 . 0 0 "[ . 1 . 2]" 1
219 1 44 LYS H 1 44 LYS HG2 . . 4.420 3.667 2.491 4.498 0.078 14 0 "[ . 1 . 2]" 1
220 1 44 LYS H 1 44 LYS HG3 . . 4.710 2.825 2.424 3.414 . 0 0 "[ . 1 . 2]" 1
221 1 44 LYS H 1 45 GLY H . . 3.330 2.088 1.967 2.390 . 0 0 "[ . 1 . 2]" 1
222 1 44 LYS HA 1 44 LYS HG3 . . 4.200 3.404 2.721 3.892 . 0 0 "[ . 1 . 2]" 1
223 1 44 LYS HB2 1 45 GLY H . . 4.740 2.913 2.218 4.121 . 0 0 "[ . 1 . 2]" 1
224 1 44 LYS HB2 1 45 GLY HA3 . . 4.720 4.724 4.218 4.872 0.152 10 0 "[ . 1 . 2]" 1
225 1 44 LYS HB2 1 48 HIS HB2 . . 4.510 2.701 2.308 3.285 . 0 0 "[ . 1 . 2]" 1
226 1 44 LYS HB2 1 48 HIS HB3 . . 4.350 3.593 2.985 4.372 0.022 14 0 "[ . 1 . 2]" 1
227 1 44 LYS HB3 1 45 GLY H . . 4.790 3.962 3.454 4.496 . 0 0 "[ . 1 . 2]" 1
228 1 44 LYS HB3 1 48 HIS HB2 . . 4.780 2.438 2.164 4.110 . 0 0 "[ . 1 . 2]" 1
229 1 44 LYS HB3 1 48 HIS HB3 . . 4.370 3.001 2.334 4.398 0.028 10 0 "[ . 1 . 2]" 1
230 1 44 LYS QD 1 48 HIS HB2 . . 4.680 3.247 2.343 3.831 . 0 0 "[ . 1 . 2]" 1
231 1 44 LYS QD 1 49 CYS HA . . 5.260 4.198 3.576 5.308 0.048 2 0 "[ . 1 . 2]" 1
232 1 44 LYS HG3 1 45 GLY H . . 5.400 4.236 3.372 4.573 . 0 0 "[ . 1 . 2]" 1
233 1 45 GLY HA2 1 46 GLU H . . 3.570 2.436 2.325 2.799 . 0 0 "[ . 1 . 2]" 1
234 1 45 GLY HA2 1 46 GLU QG . . 4.670 3.827 3.628 4.213 . 0 0 "[ . 1 . 2]" 1
235 1 46 GLU H 1 46 GLU HB2 . . 4.130 2.500 2.230 2.720 . 0 0 "[ . 1 . 2]" 1
236 1 46 GLU H 1 46 GLU HB3 . . 3.780 3.600 3.535 3.653 . 0 0 "[ . 1 . 2]" 1
237 1 46 GLU H 1 46 GLU HG2 . . 4.980 3.249 2.017 3.714 . 0 0 "[ . 1 . 2]" 1
238 1 46 GLU H 1 46 GLU QG . . 4.210 2.250 1.967 2.662 . 0 0 "[ . 1 . 2]" 1
239 1 46 GLU H 1 47 GLU H . . 4.900 2.866 2.459 3.117 . 0 0 "[ . 1 . 2]" 1
240 1 46 GLU HB3 1 49 CYS QB . . 5.800 4.977 4.428 6.309 0.509 18 1 "[ . 1 . + 2]" 1
241 1 46 GLU QG 1 47 GLU HG2 . . 5.570 5.543 4.830 5.673 0.103 12 0 "[ . 1 . 2]" 1
242 1 47 GLU H 1 47 GLU HG2 . . 4.670 2.229 1.912 3.575 . 0 0 "[ . 1 . 2]" 1
243 1 47 GLU H 1 47 GLU HG3 . . 4.380 3.213 2.052 3.791 . 0 0 "[ . 1 . 2]" 1
244 1 47 GLU H 1 48 HIS H . . 4.640 2.968 2.530 4.568 . 0 0 "[ . 1 . 2]" 1
245 1 47 GLU HA 1 47 GLU HG2 . . 4.200 3.536 2.566 3.820 . 0 0 "[ . 1 . 2]" 1
246 1 47 GLU HA 1 47 GLU HG3 . . 4.020 3.756 3.149 3.932 . 0 0 "[ . 1 . 2]" 1
247 1 47 GLU QB 1 48 HIS H . . 5.800 3.580 2.460 4.053 . 0 0 "[ . 1 . 2]" 1
248 1 47 GLU HG2 1 48 HIS H . . 5.800 3.992 2.729 5.270 . 0 0 "[ . 1 . 2]" 1
249 1 48 HIS H 1 48 HIS HB3 . . 4.180 3.755 3.573 4.060 . 0 0 "[ . 1 . 2]" 1
250 1 48 HIS HB2 1 49 CYS H . . 5.650 3.709 3.296 4.110 . 0 0 "[ . 1 . 2]" 1
251 1 48 HIS HB2 1 49 CYS HA . . 5.800 4.850 4.524 5.139 . 0 0 "[ . 1 . 2]" 1
252 1 49 CYS H 1 50 GLY H . . 5.150 2.728 2.414 3.040 . 0 0 "[ . 1 . 2]" 1
253 1 49 CYS H 1 50 GLY HA2 . . 5.800 4.464 4.254 4.950 . 0 0 "[ . 1 . 2]" 1
254 1 49 CYS QB 1 52 LEU QB . . 4.840 2.519 2.256 2.901 . 0 0 "[ . 1 . 2]" 1
255 1 49 CYS QB 1 52 LEU QD . . 5.290 3.871 2.589 4.430 . 0 0 "[ . 1 . 2]" 1
256 1 49 CYS QB 1 52 LEU HG . . 5.280 3.879 3.097 4.577 . 0 0 "[ . 1 . 2]" 1
257 1 50 GLY HA2 1 53 ILE H . . 3.980 3.502 3.259 3.654 . 0 0 "[ . 1 . 2]" 1
258 1 50 GLY HA2 1 53 ILE HB . . 3.430 2.542 2.291 2.800 . 0 0 "[ . 1 . 2]" 1
259 1 50 GLY HA2 1 53 ILE MD . . 4.610 2.348 2.125 2.949 . 0 0 "[ . 1 . 2]" 1
260 1 50 GLY HA2 1 53 ILE MG . . 4.720 3.813 3.423 4.273 . 0 0 "[ . 1 . 2]" 1
261 1 50 GLY HA2 1 54 GLU H . . 5.320 3.977 3.769 4.202 . 0 0 "[ . 1 . 2]" 1
262 1 50 GLY HA3 1 53 ILE HB . . 4.410 4.151 3.899 4.367 . 0 0 "[ . 1 . 2]" 1
263 1 50 GLY HA3 1 53 ILE MD . . 5.160 3.848 3.641 4.409 . 0 0 "[ . 1 . 2]" 1
264 1 50 GLY HA3 1 53 ILE MG . . 4.830 5.132 4.718 5.377 0.547 9 1 "[ . +1 . 2]" 1
265 1 50 GLY HA3 1 54 GLU H . . 5.790 4.854 4.648 5.029 . 0 0 "[ . 1 . 2]" 1
266 1 52 LEU H 1 52 LEU QD . . 4.240 3.243 2.196 3.548 . 0 0 "[ . 1 . 2]" 1
267 1 52 LEU H 1 52 LEU HG . . 4.760 4.448 3.923 4.621 . 0 0 "[ . 1 . 2]" 1
268 1 52 LEU H 1 53 ILE H . . 3.640 2.568 2.350 2.756 . 0 0 "[ . 1 . 2]" 1
269 1 52 LEU H 1 54 GLU H . . 5.170 3.991 3.711 4.198 . 0 0 "[ . 1 . 2]" 1
270 1 52 LEU HA 1 52 LEU QD . . 3.460 2.004 1.943 2.122 . 0 0 "[ . 1 . 2]" 1
271 1 52 LEU HA 1 52 LEU HG . . 3.940 3.715 3.668 3.832 . 0 0 "[ . 1 . 2]" 1
272 1 52 LEU HA 1 55 ALA H . . 5.100 3.314 3.062 3.684 . 0 0 "[ . 1 . 2]" 1
273 1 52 LEU HA 1 55 ALA MB . . 3.680 2.490 2.226 2.949 . 0 0 "[ . 1 . 2]" 1
274 1 52 LEU QB 1 53 ILE H . . 3.320 2.590 2.316 2.792 . 0 0 "[ . 1 . 2]" 1
275 1 52 LEU QB 1 54 GLU H . . 4.730 4.746 4.599 4.802 0.072 17 0 "[ . 1 . 2]" 1
276 1 52 LEU QB 1 55 ALA H . . 5.800 4.943 4.760 5.050 . 0 0 "[ . 1 . 2]" 1
277 1 52 LEU QB 1 56 HIS H . . 5.780 4.989 4.582 5.170 . 0 0 "[ . 1 . 2]" 1
278 1 52 LEU QD 1 53 ILE H . . 5.170 3.824 3.590 4.101 . 0 0 "[ . 1 . 2]" 1
279 1 52 LEU QD 1 55 ALA H . . 4.850 4.153 3.879 4.812 . 0 0 "[ . 1 . 2]" 1
280 1 52 LEU QD 1 55 ALA MB . . 3.830 2.732 2.284 3.737 . 0 0 "[ . 1 . 2]" 1
281 1 53 ILE H 1 53 ILE HB . . 3.420 2.370 2.238 2.591 . 0 0 "[ . 1 . 2]" 1
282 1 53 ILE H 1 53 ILE MD . . 4.090 3.138 1.884 3.341 . 0 0 "[ . 1 . 2]" 1
283 1 53 ILE H 1 53 ILE QG . . 4.950 2.393 2.058 3.522 . 0 0 "[ . 1 . 2]" 1
284 1 53 ILE H 1 53 ILE MG . . 4.420 3.764 3.696 3.802 . 0 0 "[ . 1 . 2]" 1
285 1 53 ILE H 1 54 GLU H . . 3.500 2.739 2.619 2.842 . 0 0 "[ . 1 . 2]" 1
286 1 53 ILE HA 1 53 ILE MD . . 3.750 3.743 2.796 3.860 0.110 18 0 "[ . 1 . 2]" 1
287 1 53 ILE HA 1 56 HIS H . . 5.270 3.554 3.295 3.744 . 0 0 "[ . 1 . 2]" 1
288 1 53 ILE HB 1 53 ILE MD . . 3.360 2.283 2.230 2.505 . 0 0 "[ . 1 . 2]" 1
289 1 53 ILE HB 1 54 GLU H . . 3.690 2.674 2.575 2.884 . 0 0 "[ . 1 . 2]" 1
290 1 53 ILE HB 1 54 GLU HA . . 5.800 4.657 4.552 4.774 . 0 0 "[ . 1 . 2]" 1
291 1 53 ILE MD 1 54 GLU H . . 4.400 4.435 4.013 4.515 0.115 12 0 "[ . 1 . 2]" 1
292 1 53 ILE QG 1 53 ILE MG . . 3.280 2.247 2.014 2.325 . 0 0 "[ . 1 . 2]" 1
293 1 53 ILE MG 1 54 GLU H . . 4.130 3.287 3.040 3.623 . 0 0 "[ . 1 . 2]" 1
294 1 54 GLU H 1 54 GLU QB . . 3.600 2.249 2.064 2.341 . 0 0 "[ . 1 . 2]" 1
295 1 54 GLU H 1 54 GLU HB3 . . 2.950 2.606 2.259 2.770 . 0 0 "[ . 1 . 2]" 1
296 1 54 GLU H 1 54 GLU HG2 . . 4.710 4.527 4.384 4.598 . 0 0 "[ . 1 . 2]" 1
297 1 54 GLU H 1 55 ALA H . . 3.810 2.836 2.753 2.879 . 0 0 "[ . 1 . 2]" 1
298 1 54 GLU H 1 55 ALA MB . . 4.420 4.440 4.380 4.465 0.045 3 0 "[ . 1 . 2]" 1
299 1 54 GLU HA 1 54 GLU HG3 . . 3.850 2.483 2.307 2.847 . 0 0 "[ . 1 . 2]" 1
300 1 54 GLU HA 1 57 LYS HB3 . . 4.260 4.206 3.949 4.322 0.062 10 0 "[ . 1 . 2]" 1
301 1 54 GLU HA 1 57 LYS QD . . 4.120 2.893 2.342 3.883 . 0 0 "[ . 1 . 2]" 1
302 1 54 GLU HA 1 58 GLU H . . 4.100 3.930 3.809 4.051 . 0 0 "[ . 1 . 2]" 1
303 1 54 GLU QB 1 55 ALA H . . 3.840 2.531 2.366 2.757 . 0 0 "[ . 1 . 2]" 1
304 1 54 GLU HB3 1 55 ALA H . . 3.570 2.567 2.389 2.809 . 0 0 "[ . 1 . 2]" 1
305 1 54 GLU HB3 1 56 HIS H . . 5.800 5.140 5.012 5.414 . 0 0 "[ . 1 . 2]" 1
306 1 54 GLU HG2 1 55 ALA HA . . 4.390 3.914 3.320 4.175 . 0 0 "[ . 1 . 2]" 1
307 1 54 GLU HG2 1 55 ALA MB . . 4.750 4.581 4.049 4.789 0.039 1 0 "[ . 1 . 2]" 1
308 1 55 ALA H 1 55 ALA MB . . 3.020 2.210 2.186 2.245 . 0 0 "[ . 1 . 2]" 1
309 1 55 ALA H 1 56 HIS H . . 3.530 2.804 2.694 3.010 . 0 0 "[ . 1 . 2]" 1
310 1 55 ALA H 1 57 LYS QG . . 4.470 4.560 4.505 4.635 0.165 5 0 "[ . 1 . 2]" 1
311 1 55 ALA HA 1 58 GLU H . . 4.300 3.758 3.529 4.001 . 0 0 "[ . 1 . 2]" 1
312 1 55 ALA HA 1 58 GLU QB . . 3.590 2.864 2.426 3.341 . 0 0 "[ . 1 . 2]" 1
313 1 55 ALA MB 1 56 HIS H . . 3.560 2.577 2.462 2.708 . 0 0 "[ . 1 . 2]" 1
314 1 55 ALA MB 1 56 HIS HA . . 5.170 3.984 3.798 4.081 . 0 0 "[ . 1 . 2]" 1
315 1 55 ALA MB 1 57 LYS H . . 4.980 4.750 4.623 4.894 . 0 0 "[ . 1 . 2]" 1
316 1 55 ALA MB 1 58 GLU H . . 5.040 4.881 4.754 5.004 . 0 0 "[ . 1 . 2]" 1
317 1 55 ALA MB 1 59 SER H . . 5.800 4.602 4.482 4.728 . 0 0 "[ . 1 . 2]" 1
318 1 56 HIS H 1 56 HIS HB2 . . 3.260 2.708 2.377 3.505 0.245 1 0 "[ . 1 . 2]" 1
319 1 56 HIS H 1 56 HIS HB3 . . 3.620 2.464 2.071 3.617 . 0 0 "[ . 1 . 2]" 1
320 1 56 HIS H 1 57 LYS HA . . 5.800 5.408 5.343 5.458 . 0 0 "[ . 1 . 2]" 1
321 1 56 HIS H 1 57 LYS QG . . 4.680 4.402 4.142 4.583 . 0 0 "[ . 1 . 2]" 1
322 1 56 HIS H 1 59 SER H . . 4.910 4.655 4.479 4.787 . 0 0 "[ . 1 . 2]" 1
323 1 56 HIS HA 1 59 SER H . . 4.470 3.485 3.060 3.759 . 0 0 "[ . 1 . 2]" 1
324 1 56 HIS HA 1 60 MET H . . 4.930 3.998 3.746 4.172 . 0 0 "[ . 1 . 2]" 1
325 1 56 HIS HB2 1 57 LYS H . . 5.150 3.923 2.833 4.234 . 0 0 "[ . 1 . 2]" 1
326 1 56 HIS HB3 1 57 LYS H . . 4.070 2.955 2.511 4.096 0.026 1 0 "[ . 1 . 2]" 1
327 1 57 LYS H 1 57 LYS HB2 . . 4.200 3.668 3.635 3.703 . 0 0 "[ . 1 . 2]" 1
328 1 57 LYS H 1 57 LYS HB3 . . 4.010 2.514 2.438 2.605 . 0 0 "[ . 1 . 2]" 1
329 1 57 LYS H 1 58 GLU H . . 3.750 2.760 2.655 2.856 . 0 0 "[ . 1 . 2]" 1
330 1 57 LYS HA 1 57 LYS QD . . 4.650 4.419 3.750 4.631 . 0 0 "[ . 1 . 2]" 1
331 1 57 LYS HA 1 57 LYS QE . . 5.720 4.701 4.133 5.531 . 0 0 "[ . 1 . 2]" 1
332 1 57 LYS HA 1 60 MET H . . 5.080 3.334 3.097 3.620 . 0 0 "[ . 1 . 2]" 1
333 1 57 LYS HB2 1 57 LYS QE . . 4.080 3.130 2.146 4.124 0.044 20 0 "[ . 1 . 2]" 1
334 1 57 LYS HB2 1 58 GLU H . . 5.570 3.992 3.903 4.114 . 0 0 "[ . 1 . 2]" 1
335 1 57 LYS HB3 1 58 GLU H . . 3.920 4.012 3.967 4.053 0.133 10 0 "[ . 1 . 2]" 1
336 1 57 LYS QD 1 58 GLU H . . 4.460 4.247 3.093 4.467 0.007 13 0 "[ . 1 . 2]" 1
337 1 57 LYS QD 1 58 GLU HG3 . . 4.610 4.083 2.917 4.651 0.041 5 0 "[ . 1 . 2]" 1
338 1 57 LYS QG 1 58 GLU HG3 . . 4.480 2.653 2.297 3.269 . 0 0 "[ . 1 . 2]" 1
339 1 58 GLU H 1 58 GLU QB . . 3.170 2.383 2.314 2.439 . 0 0 "[ . 1 . 2]" 1
340 1 58 GLU H 1 58 GLU HG3 . . 3.750 2.504 2.370 2.717 . 0 0 "[ . 1 . 2]" 1
341 1 58 GLU H 1 59 SER H . . 3.880 2.732 2.677 2.795 . 0 0 "[ . 1 . 2]" 1
342 1 58 GLU H 1 61 ARG QB . . 5.800 4.549 4.396 4.741 . 0 0 "[ . 1 . 2]" 1
343 1 58 GLU HA 1 58 GLU HG3 . . 3.840 2.948 2.802 3.150 . 0 0 "[ . 1 . 2]" 1
344 1 58 GLU HA 1 61 ARG H . . 4.770 3.145 2.832 3.415 . 0 0 "[ . 1 . 2]" 1
345 1 58 GLU HA 1 61 ARG QB . . 3.760 2.245 2.051 2.449 . 0 0 "[ . 1 . 2]" 1
346 1 58 GLU HA 1 61 ARG QD . . 4.210 3.832 3.094 4.455 0.245 9 0 "[ . 1 . 2]" 1
347 1 58 GLU HA 1 62 ALA H . . 4.330 4.036 3.795 4.250 . 0 0 "[ . 1 . 2]" 1
348 1 58 GLU QB 1 59 SER H . . 3.710 2.752 2.429 3.002 . 0 0 "[ . 1 . 2]" 1
349 1 58 GLU QB 1 59 SER HA . . 4.630 4.128 3.699 4.301 . 0 0 "[ . 1 . 2]" 1
350 1 58 GLU QB 1 59 SER QB . . 4.930 4.361 3.773 4.890 . 0 0 "[ . 1 . 2]" 1
351 1 58 GLU HG3 1 61 ARG H . . 5.800 5.810 5.590 5.963 0.163 11 0 "[ . 1 . 2]" 1
352 1 59 SER H 1 59 SER QB . . 3.140 2.349 2.127 2.597 . 0 0 "[ . 1 . 2]" 1
353 1 59 SER H 1 62 ALA H . . 5.800 4.782 4.608 4.927 . 0 0 "[ . 1 . 2]" 1
354 1 59 SER HA 1 62 ALA H . . 4.050 3.534 3.137 3.915 . 0 0 "[ . 1 . 2]" 1
355 1 59 SER HA 1 62 ALA MB . . 3.660 2.875 2.455 3.180 . 0 0 "[ . 1 . 2]" 1
356 1 59 SER QB 1 60 MET H . . 2.530 2.525 2.278 2.603 0.073 6 0 "[ . 1 . 2]" 1
357 1 59 SER QB 1 62 ALA H . . 5.800 4.979 4.774 5.214 . 0 0 "[ . 1 . 2]" 1
358 1 59 SER QB 1 62 ALA MB . . 4.950 4.388 4.052 4.741 . 0 0 "[ . 1 . 2]" 1
359 1 59 SER QB 1 63 LEU MD2 . . 5.190 4.143 2.982 4.922 . 0 0 "[ . 1 . 2]" 1
360 1 60 MET H 1 60 MET HB3 . . 3.720 3.384 2.675 3.695 . 0 0 "[ . 1 . 2]" 1
361 1 60 MET H 1 61 ARG H . . 3.720 2.732 2.575 2.864 . 0 0 "[ . 1 . 2]" 1
362 1 60 MET H 1 63 LEU HB2 . . 5.800 5.588 5.112 5.865 0.065 16 0 "[ . 1 . 2]" 1
363 1 60 MET HA 1 60 MET QG . . 3.370 2.702 2.233 3.164 . 0 0 "[ . 1 . 2]" 1
364 1 60 MET HB3 1 63 LEU H . . 5.610 4.788 4.430 5.234 . 0 0 "[ . 1 . 2]" 1
365 1 60 MET HB3 1 64 GLY H . . 5.800 5.599 4.811 5.856 0.056 20 0 "[ . 1 . 2]" 1
366 1 61 ARG H 1 61 ARG QB . . 3.090 2.227 2.191 2.275 . 0 0 "[ . 1 . 2]" 1
367 1 61 ARG H 1 62 ALA H . . 3.490 2.732 2.639 2.954 . 0 0 "[ . 1 . 2]" 1
368 1 61 ARG H 1 62 ALA MB . . 4.600 4.411 4.267 4.557 . 0 0 "[ . 1 . 2]" 1
369 1 61 ARG H 1 63 LEU H . . 4.650 4.037 3.848 4.278 . 0 0 "[ . 1 . 2]" 1
370 1 61 ARG H 1 67 ILE H . . 5.800 5.279 4.204 5.969 0.169 7 0 "[ . 1 . 2]" 1
371 1 61 ARG HA 1 61 ARG QG . . 3.660 2.442 2.307 2.676 . 0 0 "[ . 1 . 2]" 1
372 1 61 ARG HA 1 62 ALA H . . 3.560 3.586 3.557 3.618 0.058 2 0 "[ . 1 . 2]" 1
373 1 61 ARG QB 1 61 ARG QD . . 3.450 2.384 2.122 2.723 . 0 0 "[ . 1 . 2]" 1
374 1 61 ARG QB 1 62 ALA H . . 3.460 2.716 2.574 2.842 . 0 0 "[ . 1 . 2]" 1
375 1 61 ARG QB 1 62 ALA MB . . 4.230 4.058 3.823 4.228 . 0 0 "[ . 1 . 2]" 1
376 1 61 ARG QB 1 63 LEU H . . 5.030 4.671 4.566 4.897 . 0 0 "[ . 1 . 2]" 1
377 1 61 ARG QB 1 64 GLY H . . 5.800 4.803 4.572 5.170 . 0 0 "[ . 1 . 2]" 1
378 1 61 ARG QD 1 64 GLY HA2 . . 5.800 5.484 4.228 6.072 0.272 7 0 "[ . 1 . 2]" 1
379 1 62 ALA H 1 62 ALA MB . . 2.990 2.247 2.201 2.290 . 0 0 "[ . 1 . 2]" 1
380 1 62 ALA H 1 63 LEU H . . 3.660 2.884 2.786 3.037 . 0 0 "[ . 1 . 2]" 1
381 1 62 ALA H 1 67 ILE MD . . 5.800 5.793 5.527 5.913 0.113 17 0 "[ . 1 . 2]" 1
382 1 62 ALA MB 1 63 LEU H . . 4.500 3.169 2.883 3.417 . 0 0 "[ . 1 . 2]" 1
383 1 63 LEU H 1 63 LEU HB2 . . 3.970 2.438 2.234 2.631 . 0 0 "[ . 1 . 2]" 1
384 1 63 LEU H 1 63 LEU MD2 . . 2.500 2.552 2.505 2.598 0.098 3 0 "[ . 1 . 2]" 1
385 1 63 LEU H 1 64 GLY H . . 2.520 2.321 2.130 2.565 0.045 3 0 "[ . 1 . 2]" 1
386 1 63 LEU H 1 66 LYS HB3 . . 5.040 5.193 5.095 5.325 0.285 13 0 "[ . 1 . 2]" 1
387 1 63 LEU HA 1 63 LEU MD2 . . 3.080 2.874 2.105 3.166 0.086 1 0 "[ . 1 . 2]" 1
388 1 63 LEU HA 1 63 LEU HG . . 3.710 3.707 3.573 3.741 0.031 6 0 "[ . 1 . 2]" 1
389 1 63 LEU HA 1 65 PHE H . . 5.800 4.647 4.358 4.971 . 0 0 "[ . 1 . 2]" 1
390 1 63 LEU HB2 1 64 GLY H . . 5.030 3.448 3.107 3.712 . 0 0 "[ . 1 . 2]" 1
391 1 63 LEU MD2 1 65 PHE H . . 5.050 5.083 4.933 5.238 0.188 3 0 "[ . 1 . 2]" 1
392 1 64 GLY H 1 66 LYS HB3 . . 4.900 4.843 4.170 5.412 0.512 7 1 "[ . + 1 . 2]" 1
393 1 65 PHE H 1 66 LYS HB2 . . 5.800 4.215 3.666 4.781 . 0 0 "[ . 1 . 2]" 1
394 1 65 PHE HA 1 66 LYS H . . 3.510 2.871 2.508 3.343 . 0 0 "[ . 1 . 2]" 1
395 1 65 PHE HB3 1 66 LYS H . . 4.550 4.603 4.512 4.634 0.084 16 0 "[ . 1 . 2]" 1
396 1 66 LYS HB2 1 67 ILE HG12 . . 4.710 4.565 4.102 4.852 0.142 2 0 "[ . 1 . 2]" 1
397 1 66 LYS QE 1 67 ILE HA . . 4.650 4.445 4.201 4.680 0.030 11 0 "[ . 1 . 2]" 1
398 1 66 LYS QG 1 67 ILE MD . . 4.490 3.372 2.861 3.685 . 0 0 "[ . 1 . 2]" 1
399 1 66 LYS QG 1 67 ILE HG12 . . 2.640 2.389 2.130 2.705 0.065 17 0 "[ . 1 . 2]" 1
400 1 67 ILE H 1 67 ILE HG12 . . 4.040 2.675 1.925 3.596 . 0 0 "[ . 1 . 2]" 1
401 1 67 ILE H 1 67 ILE HG13 . . 4.500 2.798 2.306 4.100 . 0 0 "[ . 1 . 2]" 1
402 1 67 ILE H 1 67 ILE MG . . 4.050 3.377 2.403 3.996 . 0 0 "[ . 1 . 2]" 1
403 1 67 ILE HA 1 67 ILE MD . . 4.280 4.175 3.785 4.253 . 0 0 "[ . 1 . 2]" 1
404 1 67 ILE HA 1 67 ILE HG12 . . 4.010 3.587 2.533 3.818 . 0 0 "[ . 1 . 2]" 1
405 1 67 ILE HA 1 67 ILE MG . . 3.060 2.198 2.119 2.309 . 0 0 "[ . 1 . 2]" 1
406 1 67 ILE HB 1 67 ILE MD . . 2.820 2.437 2.320 2.633 . 0 0 "[ . 1 . 2]" 1
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