NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428255 |
2i5o   |
15160 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i5o
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 488
_Distance_constraint_stats_list.Viol_count 426
_Distance_constraint_stats_list.Viol_total 262.092
_Distance_constraint_stats_list.Viol_max 0.147
_Distance_constraint_stats_list.Viol_rms 0.0125
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0410
_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 6 ALA 0.161 0.068 7 0 "[ . 1 .]"
1 7 GLU 0.241 0.114 13 0 "[ . 1 .]"
1 8 ASP 2.583 0.147 10 0 "[ . 1 .]"
1 9 GLN 1.486 0.137 15 0 "[ . 1 .]"
1 10 VAL 0.252 0.055 7 0 "[ . 1 .]"
1 11 PRO 2.096 0.135 1 0 "[ . 1 .]"
1 12 CYS 0.403 0.041 15 0 "[ . 1 .]"
1 13 GLU 0.005 0.005 7 0 "[ . 1 .]"
1 14 LYS 1.486 0.081 11 0 "[ . 1 .]"
1 15 CYS 0.201 0.040 6 0 "[ . 1 .]"
1 16 GLY 0.268 0.047 9 0 "[ . 1 .]"
1 17 SER 0.871 0.082 8 0 "[ . 1 .]"
1 18 LEU 1.203 0.048 3 0 "[ . 1 .]"
1 19 VAL 2.380 0.135 1 0 "[ . 1 .]"
1 20 PRO 0.341 0.044 14 0 "[ . 1 .]"
1 21 VAL 1.382 0.147 10 0 "[ . 1 .]"
1 22 TRP 0.784 0.048 2 0 "[ . 1 .]"
1 23 ASP 1.565 0.138 3 0 "[ . 1 .]"
1 24 MET 1.664 0.104 14 0 "[ . 1 .]"
1 25 PRO 0.394 0.054 14 0 "[ . 1 .]"
1 26 GLU 1.451 0.138 3 0 "[ . 1 .]"
1 27 HIS 2.550 0.136 5 0 "[ . 1 .]"
1 28 MET 0.470 0.049 4 0 "[ . 1 .]"
1 29 ASP 1.883 0.136 5 0 "[ . 1 .]"
1 30 TYR 0.425 0.066 7 0 "[ . 1 .]"
1 31 HIS 0.762 0.081 11 0 "[ . 1 .]"
1 32 PHE 1.235 0.105 13 0 "[ . 1 .]"
1 33 ALA 0.856 0.109 9 0 "[ . 1 .]"
1 34 LEU 0.420 0.061 1 0 "[ . 1 .]"
1 35 GLU 0.197 0.042 15 0 "[ . 1 .]"
1 36 LEU 0.912 0.109 9 0 "[ . 1 .]"
1 37 GLN 0.440 0.117 6 0 "[ . 1 .]"
1 38 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 39 SER 0.208 0.117 6 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 6 ALA HA 1 7 GLU H 3.600 . 3.600 2.663 2.062 3.532 . 0 0 "[ . 1 .]" 1
2 1 6 ALA H 1 6 ALA MB 3.320 . 3.320 2.507 2.214 2.978 . 0 0 "[ . 1 .]" 1
3 1 6 ALA MB 1 7 GLU H 3.730 . 3.730 3.132 2.271 3.645 . 0 0 "[ . 1 .]" 1
4 1 6 ALA MB 1 8 ASP H 4.340 . 4.340 3.725 2.473 4.408 0.068 7 0 "[ . 1 .]" 1
5 1 7 GLU HA 1 8 ASP H 3.340 . 3.340 2.930 2.253 3.454 0.114 13 0 "[ . 1 .]" 1
6 1 7 GLU HA 1 9 GLN H 5.500 . 5.500 3.467 2.758 4.340 . 0 0 "[ . 1 .]" 1
7 1 7 GLU H 1 7 GLU HB3 4.320 . 4.320 3.829 3.562 4.128 . 0 0 "[ . 1 .]" 1
8 1 7 GLU H 1 7 GLU HB2 3.600 . 3.600 2.932 2.399 3.606 0.006 2 0 "[ . 1 .]" 1
9 1 7 GLU H 1 7 GLU QG 4.080 . 4.080 2.781 2.171 3.626 . 0 0 "[ . 1 .]" 1
10 1 7 GLU H 1 8 ASP H 3.730 . 3.730 2.708 2.202 3.406 . 0 0 "[ . 1 .]" 1
11 1 7 GLU HB3 1 7 GLU QG 2.410 . 2.410 2.318 2.158 2.404 . 0 0 "[ . 1 .]" 1
12 1 7 GLU HB3 1 8 ASP H 4.450 . 4.450 4.214 3.480 4.452 0.002 2 0 "[ . 1 .]" 1
13 1 7 GLU HB2 1 8 ASP H 4.790 . 4.790 3.806 2.462 4.457 . 0 0 "[ . 1 .]" 1
14 1 7 GLU QG 1 8 ASP H 5.010 . 5.010 4.462 3.973 4.721 . 0 0 "[ . 1 .]" 1
15 1 8 ASP HA 1 9 GLN H 2.970 . 2.970 2.837 2.404 3.081 0.111 3 0 "[ . 1 .]" 1
16 1 8 ASP HA 1 21 VAL HB 5.550 . 5.550 3.323 2.360 3.911 . 0 0 "[ . 1 .]" 1
17 1 8 ASP HA 1 21 VAL H 5.000 . 5.000 4.222 3.637 4.837 . 0 0 "[ . 1 .]" 1
18 1 8 ASP HA 1 21 VAL MG1 4.120 . 4.120 3.413 2.628 4.054 . 0 0 "[ . 1 .]" 1
19 1 8 ASP HA 1 21 VAL MG2 4.460 . 4.460 4.210 3.251 4.607 0.147 10 0 "[ . 1 .]" 1
20 1 8 ASP H 1 8 ASP HB2 3.470 . 3.470 2.568 2.387 2.779 . 0 0 "[ . 1 .]" 1
21 1 8 ASP H 1 9 GLN H 3.200 . 3.200 2.721 2.320 3.337 0.137 15 0 "[ . 1 .]" 1
22 1 8 ASP HB3 1 9 GLN H 4.960 . 4.960 4.351 4.239 4.500 . 0 0 "[ . 1 .]" 1
23 1 8 ASP HB3 1 21 VAL H 5.500 . 5.500 3.483 2.832 3.796 . 0 0 "[ . 1 .]" 1
24 1 8 ASP HB3 1 22 TRP HZ3 5.500 . 5.500 3.030 2.599 3.906 . 0 0 "[ . 1 .]" 1
25 1 8 ASP HB2 1 9 GLN H 5.410 . 5.410 4.067 3.696 4.542 . 0 0 "[ . 1 .]" 1
26 1 8 ASP HB2 1 21 VAL H 5.500 . 5.500 4.319 3.429 4.897 . 0 0 "[ . 1 .]" 1
27 1 8 ASP HB2 1 21 VAL MG1 4.250 . 4.250 3.230 2.745 3.772 . 0 0 "[ . 1 .]" 1
28 1 8 ASP HB2 1 21 VAL MG2 5.500 . 5.500 5.350 4.736 5.610 0.110 13 0 "[ . 1 .]" 1
29 1 8 ASP HB2 1 22 TRP HH2 5.500 . 5.500 3.755 2.901 4.705 . 0 0 "[ . 1 .]" 1
30 1 8 ASP HB2 1 22 TRP HZ3 4.340 . 4.340 2.823 2.037 3.834 . 0 0 "[ . 1 .]" 1
31 1 9 GLN HA 1 9 GLN HG2 3.800 . 3.800 2.588 2.481 2.698 . 0 0 "[ . 1 .]" 1
32 1 9 GLN HA 1 10 VAL H 2.790 . 2.790 2.182 2.083 2.342 . 0 0 "[ . 1 .]" 1
33 1 9 GLN HA 1 20 PRO HA 3.050 . 3.050 2.199 1.984 2.681 . 0 0 "[ . 1 .]" 1
34 1 9 GLN HA 1 21 VAL H 4.500 . 4.500 2.703 2.388 3.172 . 0 0 "[ . 1 .]" 1
35 1 9 GLN H 1 9 GLN HB3 4.260 . 4.260 3.732 3.603 3.843 . 0 0 "[ . 1 .]" 1
36 1 9 GLN H 1 9 GLN HB2 4.300 . 4.300 2.615 2.407 2.765 . 0 0 "[ . 1 .]" 1
37 1 9 GLN H 1 9 GLN HG3 3.780 . 3.780 3.001 2.395 3.425 . 0 0 "[ . 1 .]" 1
38 1 9 GLN H 1 9 GLN HG2 4.300 . 4.300 3.987 3.548 4.275 . 0 0 "[ . 1 .]" 1
39 1 9 GLN H 1 10 VAL H 5.500 . 5.500 4.067 3.865 4.335 . 0 0 "[ . 1 .]" 1
40 1 9 GLN H 1 10 VAL MG1 5.500 . 5.500 3.772 3.292 4.295 . 0 0 "[ . 1 .]" 1
41 1 9 GLN HB3 1 9 GLN HE22 5.500 . 5.500 4.216 3.700 4.628 . 0 0 "[ . 1 .]" 1
42 1 9 GLN HB3 1 10 VAL H 4.500 . 4.500 3.429 2.544 3.682 . 0 0 "[ . 1 .]" 1
43 1 9 GLN HB3 1 20 PRO HA 5.500 . 5.500 3.719 3.269 4.539 . 0 0 "[ . 1 .]" 1
44 1 9 GLN HB2 1 9 GLN HG2 2.960 . 2.960 2.989 2.984 2.996 0.036 7 0 "[ . 1 .]" 1
45 1 9 GLN HB2 1 10 VAL H 4.260 . 4.260 4.195 3.664 4.315 0.055 7 0 "[ . 1 .]" 1
46 1 9 GLN HB2 1 20 PRO HA 5.500 . 5.500 4.577 4.189 5.432 . 0 0 "[ . 1 .]" 1
47 1 9 GLN HG3 1 20 PRO HA 4.970 . 4.970 3.618 3.225 4.551 . 0 0 "[ . 1 .]" 1
48 1 9 GLN HG2 1 20 PRO HA 3.690 . 3.690 2.377 1.851 3.399 . 0 0 "[ . 1 .]" 1
49 1 10 VAL HA 1 11 PRO QD 2.670 . 2.670 2.064 2.000 2.113 . 0 0 "[ . 1 .]" 1
50 1 10 VAL HA 1 18 LEU MD2 4.750 . 4.750 3.374 3.116 3.686 . 0 0 "[ . 1 .]" 1
51 1 10 VAL HB 1 11 PRO QD 3.400 . 3.400 2.414 2.233 2.819 . 0 0 "[ . 1 .]" 1
52 1 10 VAL H 1 10 VAL HB 4.030 . 4.030 3.765 3.705 3.883 . 0 0 "[ . 1 .]" 1
53 1 10 VAL H 1 10 VAL MG2 3.410 . 3.410 2.101 2.013 2.328 . 0 0 "[ . 1 .]" 1
54 1 10 VAL H 1 11 PRO QD 5.500 . 5.500 4.340 4.237 4.403 . 0 0 "[ . 1 .]" 1
55 1 10 VAL H 1 20 PRO HA 4.700 . 4.700 3.726 3.520 3.955 . 0 0 "[ . 1 .]" 1
56 1 10 VAL H 1 21 VAL HA 5.500 . 5.500 4.075 3.779 4.471 . 0 0 "[ . 1 .]" 1
57 1 10 VAL MG1 1 10 VAL MG2 2.400 . 2.400 2.064 2.054 2.073 . 0 0 "[ . 1 .]" 1
58 1 10 VAL MG1 1 11 PRO QD 4.250 . 4.250 3.044 2.875 3.230 . 0 0 "[ . 1 .]" 1
59 1 10 VAL MG1 1 21 VAL HB 5.500 . 5.500 3.355 2.977 4.009 . 0 0 "[ . 1 .]" 1
60 1 10 VAL MG1 1 24 MET HG3 5.500 . 5.500 4.686 4.055 5.203 . 0 0 "[ . 1 .]" 1
61 1 10 VAL MG1 1 24 MET HG2 5.500 . 5.500 5.151 4.702 5.534 0.034 4 0 "[ . 1 .]" 1
62 1 10 VAL MG2 1 11 PRO QD 4.020 . 4.020 3.739 3.638 3.949 . 0 0 "[ . 1 .]" 1
63 1 10 VAL MG2 1 21 VAL HA 4.970 . 4.970 2.766 2.521 3.385 . 0 0 "[ . 1 .]" 1
64 1 10 VAL MG2 1 24 MET ME 3.840 . 3.840 2.066 1.822 3.648 . 0 0 "[ . 1 .]" 1
65 1 10 VAL MG2 1 24 MET HG3 5.500 . 5.500 2.554 2.131 3.070 . 0 0 "[ . 1 .]" 1
66 1 10 VAL MG2 1 24 MET HG2 5.500 . 5.500 2.929 2.442 3.407 . 0 0 "[ . 1 .]" 1
67 1 11 PRO HA 1 11 PRO QD 3.630 . 3.630 3.357 3.309 3.392 . 0 0 "[ . 1 .]" 1
68 1 11 PRO HA 1 12 CYS H 2.730 . 2.730 2.064 2.002 2.100 . 0 0 "[ . 1 .]" 1
69 1 11 PRO HA 1 12 CYS HB3 5.500 . 5.500 4.286 4.221 4.348 . 0 0 "[ . 1 .]" 1
70 1 11 PRO HA 1 12 CYS HB2 5.500 . 5.500 4.525 4.380 4.616 . 0 0 "[ . 1 .]" 1
71 1 11 PRO HA 1 18 LEU HA 3.040 . 3.040 2.071 2.022 2.128 . 0 0 "[ . 1 .]" 1
72 1 11 PRO HA 1 18 LEU HG 5.130 . 5.130 4.037 3.963 4.113 . 0 0 "[ . 1 .]" 1
73 1 11 PRO HA 1 18 LEU HB3 5.500 . 5.500 4.321 4.273 4.388 . 0 0 "[ . 1 .]" 1
74 1 11 PRO HA 1 18 LEU MD1 4.930 . 4.930 4.945 4.909 4.968 0.038 5 0 "[ . 1 .]" 1
75 1 11 PRO HA 1 18 LEU MD2 3.460 . 3.460 2.284 2.189 2.361 . 0 0 "[ . 1 .]" 1
76 1 11 PRO HA 1 19 VAL H 4.980 . 4.980 3.006 2.948 3.094 . 0 0 "[ . 1 .]" 1
77 1 11 PRO HA 1 19 VAL MG2 5.500 . 5.500 3.897 3.752 4.040 . 0 0 "[ . 1 .]" 1
78 1 11 PRO HB3 1 12 CYS H 5.030 . 5.030 3.889 3.816 3.983 . 0 0 "[ . 1 .]" 1
79 1 11 PRO HB3 1 16 GLY HA3 5.500 . 5.500 5.507 5.407 5.547 0.047 9 0 "[ . 1 .]" 1
80 1 11 PRO HB3 1 16 GLY HA2 5.100 . 5.100 4.137 4.055 4.189 . 0 0 "[ . 1 .]" 1
81 1 11 PRO HB3 1 18 LEU MD2 5.000 . 5.000 2.135 2.049 2.250 . 0 0 "[ . 1 .]" 1
82 1 11 PRO HB2 1 11 PRO QD 3.850 . 3.850 3.529 3.517 3.540 . 0 0 "[ . 1 .]" 1
83 1 11 PRO HB2 1 12 CYS H 4.450 . 4.450 3.425 3.330 3.512 . 0 0 "[ . 1 .]" 1
84 1 11 PRO HB2 1 16 GLY HA3 5.500 . 5.500 5.161 4.961 5.379 . 0 0 "[ . 1 .]" 1
85 1 11 PRO HB2 1 16 GLY HA2 4.960 . 4.960 3.477 3.284 3.670 . 0 0 "[ . 1 .]" 1
86 1 11 PRO HB2 1 18 LEU HA 5.290 . 5.290 4.621 4.573 4.690 . 0 0 "[ . 1 .]" 1
87 1 11 PRO HB2 1 18 LEU MD2 4.170 . 4.170 3.552 3.470 3.636 . 0 0 "[ . 1 .]" 1
88 1 11 PRO HB2 1 19 VAL H 5.500 . 5.500 5.604 5.582 5.635 0.135 1 0 "[ . 1 .]" 1
89 1 11 PRO QD 1 12 CYS H 5.500 . 5.500 4.862 4.821 4.904 . 0 0 "[ . 1 .]" 1
90 1 11 PRO QD 1 18 LEU MD2 4.090 . 4.090 2.392 2.182 2.615 . 0 0 "[ . 1 .]" 1
91 1 11 PRO HG3 1 18 LEU MD2 5.500 . 5.500 3.153 2.857 3.372 . 0 0 "[ . 1 .]" 1
92 1 11 PRO HG2 1 18 LEU MD2 4.490 . 4.490 4.054 3.860 4.181 . 0 0 "[ . 1 .]" 1
93 1 12 CYS HA 1 13 GLU H 2.980 . 2.980 2.149 2.101 2.249 . 0 0 "[ . 1 .]" 1
94 1 12 CYS HA 1 24 MET ME 3.650 . 3.650 2.252 1.930 2.958 . 0 0 "[ . 1 .]" 1
95 1 12 CYS H 1 12 CYS HB3 3.180 . 3.180 2.261 2.223 2.312 . 0 0 "[ . 1 .]" 1
96 1 12 CYS H 1 12 CYS HB2 3.480 . 3.480 2.645 2.569 2.715 . 0 0 "[ . 1 .]" 1
97 1 12 CYS H 1 18 LEU HG 5.500 . 5.500 5.527 5.497 5.541 0.041 15 0 "[ . 1 .]" 1
98 1 12 CYS H 1 18 LEU MD2 5.500 . 5.500 4.118 3.987 4.200 . 0 0 "[ . 1 .]" 1
99 1 12 CYS H 1 19 VAL MG2 4.890 . 4.890 2.869 2.681 3.119 . 0 0 "[ . 1 .]" 1
100 1 12 CYS HB3 1 15 CYS H 3.760 . 3.760 3.388 3.165 3.643 . 0 0 "[ . 1 .]" 1
101 1 12 CYS HB3 1 16 GLY H 3.910 . 3.910 3.191 2.935 3.431 . 0 0 "[ . 1 .]" 1
102 1 12 CYS HB3 1 17 SER H 5.250 . 5.250 2.940 2.716 3.099 . 0 0 "[ . 1 .]" 1
103 1 12 CYS HB3 1 19 VAL MG2 4.780 . 4.780 2.776 2.559 3.055 . 0 0 "[ . 1 .]" 1
104 1 12 CYS HB3 1 27 HIS HD2 5.500 . 5.500 4.747 4.529 4.904 . 0 0 "[ . 1 .]" 1
105 1 12 CYS HB2 1 13 GLU H 5.500 . 5.500 4.273 4.160 4.438 . 0 0 "[ . 1 .]" 1
106 1 12 CYS HB2 1 15 CYS H 5.500 . 5.500 4.722 4.467 4.969 . 0 0 "[ . 1 .]" 1
107 1 12 CYS HB2 1 16 GLY H 5.500 . 5.500 4.833 4.612 5.041 . 0 0 "[ . 1 .]" 1
108 1 12 CYS HB2 1 19 VAL HB 5.500 . 5.500 3.202 2.896 3.458 . 0 0 "[ . 1 .]" 1
109 1 12 CYS HB2 1 19 VAL MG1 5.500 . 5.500 3.917 3.725 4.125 . 0 0 "[ . 1 .]" 1
110 1 12 CYS HB2 1 19 VAL MG2 3.670 . 3.670 2.149 1.811 2.398 . 0 0 "[ . 1 .]" 1
111 1 12 CYS HB2 1 24 MET ME 3.910 . 3.910 2.252 2.017 3.043 . 0 0 "[ . 1 .]" 1
112 1 12 CYS HB2 1 27 HIS HD2 4.020 . 4.020 3.795 3.477 3.935 . 0 0 "[ . 1 .]" 1
113 1 13 GLU HA 1 14 LYS H 5.500 . 5.500 3.448 3.414 3.492 . 0 0 "[ . 1 .]" 1
114 1 13 GLU HA 1 15 CYS H 5.500 . 5.500 3.926 3.775 4.120 . 0 0 "[ . 1 .]" 1
115 1 13 GLU HA 1 16 GLY H 5.500 . 5.500 4.020 3.844 4.235 . 0 0 "[ . 1 .]" 1
116 1 13 GLU H 1 13 GLU QB 3.320 . 3.320 2.517 2.151 2.698 . 0 0 "[ . 1 .]" 1
117 1 13 GLU H 1 13 GLU QG 4.010 . 4.010 2.595 1.898 4.015 0.005 7 0 "[ . 1 .]" 1
118 1 13 GLU H 1 14 LYS HA 5.370 . 5.370 5.270 5.127 5.362 . 0 0 "[ . 1 .]" 1
119 1 13 GLU QB 1 14 LYS H 5.500 . 5.500 2.816 2.563 3.627 . 0 0 "[ . 1 .]" 1
120 1 14 LYS HA 1 14 LYS HD3 4.330 . 4.330 4.265 4.185 4.345 0.015 10 0 "[ . 1 .]" 1
121 1 14 LYS HA 1 14 LYS HD2 5.500 . 5.500 4.567 4.509 4.611 . 0 0 "[ . 1 .]" 1
122 1 14 LYS HA 1 14 LYS QE 5.500 . 5.500 4.665 4.350 4.864 . 0 0 "[ . 1 .]" 1
123 1 14 LYS HA 1 14 LYS QG 3.420 . 3.420 2.276 2.196 2.353 . 0 0 "[ . 1 .]" 1
124 1 14 LYS HA 1 15 CYS H 4.600 . 4.600 3.203 3.142 3.342 . 0 0 "[ . 1 .]" 1
125 1 14 LYS H 1 14 LYS HB2 3.960 . 3.960 2.331 2.213 2.414 . 0 0 "[ . 1 .]" 1
126 1 14 LYS H 1 14 LYS QG 5.100 . 5.100 2.766 2.506 3.063 . 0 0 "[ . 1 .]" 1
127 1 14 LYS H 1 15 CYS H 3.230 . 3.230 2.505 2.427 2.573 . 0 0 "[ . 1 .]" 1
128 1 14 LYS H 1 16 GLY H 5.500 . 5.500 4.110 3.913 4.209 . 0 0 "[ . 1 .]" 1
129 1 14 LYS HB3 1 14 LYS HD3 2.400 . 2.400 2.372 2.185 2.441 0.041 11 0 "[ . 1 .]" 1
130 1 14 LYS HB3 1 14 LYS HD2 3.000 . 3.000 3.023 2.940 3.060 0.060 5 0 "[ . 1 .]" 1
131 1 14 LYS HB3 1 14 LYS QE 4.250 . 4.250 4.049 3.733 4.183 . 0 0 "[ . 1 .]" 1
132 1 14 LYS HB3 1 14 LYS QG 2.490 . 2.490 2.376 2.316 2.413 . 0 0 "[ . 1 .]" 1
133 1 14 LYS HB3 1 15 CYS H 4.030 . 4.030 3.996 3.768 4.070 0.040 6 0 "[ . 1 .]" 1
134 1 14 LYS HB3 1 31 HIS HD2 4.180 . 4.180 4.217 4.190 4.261 0.081 11 0 "[ . 1 .]" 1
135 1 14 LYS HB3 1 31 HIS HE1 4.300 . 4.300 3.508 2.939 4.119 . 0 0 "[ . 1 .]" 1
136 1 14 LYS HB2 1 14 LYS HD3 3.420 . 3.420 3.020 2.915 3.184 . 0 0 "[ . 1 .]" 1
137 1 14 LYS HB2 1 14 LYS HD2 3.000 . 3.000 2.543 2.376 2.676 . 0 0 "[ . 1 .]" 1
138 1 14 LYS HB2 1 14 LYS QG 2.570 . 2.570 2.301 2.267 2.345 . 0 0 "[ . 1 .]" 1
139 1 14 LYS HB2 1 15 CYS H 3.540 . 3.540 3.446 3.072 3.576 0.036 5 0 "[ . 1 .]" 1
140 1 14 LYS HB2 1 31 HIS HD2 4.860 . 4.860 3.380 3.171 3.738 . 0 0 "[ . 1 .]" 1
141 1 14 LYS HB2 1 31 HIS HE1 5.340 . 5.340 4.140 3.914 4.578 . 0 0 "[ . 1 .]" 1
142 1 14 LYS HD3 1 28 MET ME 4.710 . 4.710 3.974 3.490 4.715 0.005 9 0 "[ . 1 .]" 1
143 1 14 LYS HD3 1 31 HIS HB3 5.260 . 5.260 2.545 2.177 3.145 . 0 0 "[ . 1 .]" 1
144 1 14 LYS HD3 1 31 HIS HB2 4.890 . 4.890 3.407 2.948 4.077 . 0 0 "[ . 1 .]" 1
145 1 14 LYS HD2 1 31 HIS HB3 5.290 . 5.290 3.114 2.695 3.386 . 0 0 "[ . 1 .]" 1
146 1 14 LYS HD2 1 31 HIS HB2 5.280 . 5.280 2.992 2.707 3.347 . 0 0 "[ . 1 .]" 1
147 1 14 LYS QE 1 28 MET ME 4.060 . 4.060 2.946 2.280 4.003 . 0 0 "[ . 1 .]" 1
148 1 14 LYS QE 1 32 PHE QD 5.500 . 5.500 4.628 3.089 5.562 0.062 11 0 "[ . 1 .]" 1
149 1 14 LYS HD3 1 14 LYS QG 2.550 . 2.550 2.354 2.304 2.410 . 0 0 "[ . 1 .]" 1
150 1 14 LYS HD2 1 14 LYS QG 2.550 . 2.550 2.316 2.245 2.354 . 0 0 "[ . 1 .]" 1
151 1 14 LYS QE 1 14 LYS QG 3.460 . 3.460 2.270 2.095 2.358 . 0 0 "[ . 1 .]" 1
152 1 14 LYS QG 1 15 CYS H 5.500 . 5.500 4.427 4.303 4.566 . 0 0 "[ . 1 .]" 1
153 1 14 LYS QG 1 28 MET ME 3.540 . 3.540 2.865 2.130 3.589 0.049 4 0 "[ . 1 .]" 1
154 1 15 CYS HA 1 16 GLY H 5.500 . 5.500 3.414 3.295 3.459 . 0 0 "[ . 1 .]" 1
155 1 15 CYS H 1 15 CYS HB3 4.080 . 4.080 3.465 3.311 3.523 . 0 0 "[ . 1 .]" 1
156 1 15 CYS H 1 16 GLY H 2.900 . 2.900 2.044 1.951 2.146 . 0 0 "[ . 1 .]" 1
157 1 15 CYS H 1 16 GLY HA2 5.500 . 5.500 4.250 4.131 4.351 . 0 0 "[ . 1 .]" 1
158 1 15 CYS HB3 1 31 HIS HE1 3.290 . 3.290 2.098 1.988 2.265 . 0 0 "[ . 1 .]" 1
159 1 15 CYS HB2 1 16 GLY H 5.500 . 5.500 4.153 4.051 4.289 . 0 0 "[ . 1 .]" 1
160 1 15 CYS HB2 1 31 HIS HE1 3.920 . 3.920 3.682 3.580 3.805 . 0 0 "[ . 1 .]" 1
161 1 16 GLY H 1 16 GLY HA2 3.090 . 3.090 2.296 2.247 2.329 . 0 0 "[ . 1 .]" 1
162 1 17 SER HB3 1 18 LEU H 4.700 . 4.700 3.154 3.026 3.225 . 0 0 "[ . 1 .]" 1
163 1 17 SER HB3 1 19 VAL MG2 4.330 . 4.330 3.322 2.984 3.720 . 0 0 "[ . 1 .]" 1
164 1 17 SER HB3 1 27 HIS HE1 4.180 . 4.180 4.232 4.210 4.262 0.082 8 0 "[ . 1 .]" 1
165 1 17 SER HB2 1 18 LEU H 4.040 . 4.040 4.022 3.922 4.071 0.031 5 0 "[ . 1 .]" 1
166 1 17 SER HB2 1 19 VAL MG2 4.300 . 4.300 2.783 2.529 3.110 . 0 0 "[ . 1 .]" 1
167 1 17 SER HB2 1 27 HIS HE1 4.360 . 4.360 3.454 3.383 3.621 . 0 0 "[ . 1 .]" 1
168 1 18 LEU HA 1 18 LEU HG 3.920 . 3.920 3.068 3.029 3.117 . 0 0 "[ . 1 .]" 1
169 1 18 LEU HA 1 18 LEU MD2 3.300 . 3.300 2.098 2.073 2.125 . 0 0 "[ . 1 .]" 1
170 1 18 LEU HA 1 19 VAL MG1 5.500 . 5.500 5.425 5.372 5.481 . 0 0 "[ . 1 .]" 1
171 1 18 LEU HA 1 19 VAL MG2 4.180 . 4.180 3.547 3.431 3.678 . 0 0 "[ . 1 .]" 1
172 1 17 SER HA 1 18 LEU H 2.730 . 2.730 2.226 2.161 2.281 . 0 0 "[ . 1 .]" 1
173 1 18 LEU H 1 18 LEU HG 4.500 . 4.500 2.454 2.370 2.572 . 0 0 "[ . 1 .]" 1
174 1 18 LEU H 1 18 LEU HB3 4.010 . 4.010 3.596 3.572 3.614 . 0 0 "[ . 1 .]" 1
175 1 18 LEU H 1 18 LEU HB2 4.000 . 4.000 2.422 2.380 2.463 . 0 0 "[ . 1 .]" 1
176 1 18 LEU H 1 18 LEU MD1 5.020 . 5.020 3.623 3.545 3.677 . 0 0 "[ . 1 .]" 1
177 1 18 LEU H 1 18 LEU MD2 5.500 . 5.500 3.546 3.449 3.629 . 0 0 "[ . 1 .]" 1
178 1 18 LEU HB3 1 18 LEU HG 3.040 . 3.040 3.014 3.004 3.022 . 0 0 "[ . 1 .]" 1
179 1 18 LEU HB3 1 18 LEU MD1 3.650 . 3.650 2.403 2.383 2.428 . 0 0 "[ . 1 .]" 1
180 1 18 LEU HB3 1 19 VAL H 4.640 . 4.640 3.587 3.453 3.704 . 0 0 "[ . 1 .]" 1
181 1 18 LEU HB2 1 18 LEU MD1 3.370 . 3.370 2.300 2.274 2.326 . 0 0 "[ . 1 .]" 1
182 1 18 LEU HB2 1 19 VAL H 4.260 . 4.260 4.289 4.261 4.308 0.048 3 0 "[ . 1 .]" 1
183 1 18 LEU MD2 1 19 VAL H 5.500 . 5.500 3.705 3.608 3.833 . 0 0 "[ . 1 .]" 1
184 1 19 VAL HA 1 19 VAL MG1 3.370 . 3.370 2.409 2.376 2.450 . 0 0 "[ . 1 .]" 1
185 1 19 VAL HA 1 19 VAL MG2 3.220 . 3.220 2.426 2.371 2.465 . 0 0 "[ . 1 .]" 1
186 1 19 VAL HA 1 20 PRO HD2 2.850 . 2.850 2.455 2.323 2.645 . 0 0 "[ . 1 .]" 1
187 1 19 VAL HB 1 20 PRO HD2 4.300 . 4.300 4.322 4.306 4.344 0.044 14 0 "[ . 1 .]" 1
188 1 19 VAL HB 1 24 MET HA 5.500 . 5.500 4.031 3.639 4.449 . 0 0 "[ . 1 .]" 1
189 1 19 VAL HB 1 24 MET ME 3.440 . 3.440 2.150 1.857 3.488 0.048 12 0 "[ . 1 .]" 1
190 1 19 VAL HB 1 24 MET HG3 5.010 . 5.010 4.459 3.970 4.834 . 0 0 "[ . 1 .]" 1
191 1 19 VAL HB 1 24 MET HG2 5.240 . 5.240 3.327 2.425 3.891 . 0 0 "[ . 1 .]" 1
192 1 18 LEU HA 1 19 VAL H 2.780 . 2.780 2.041 2.014 2.075 . 0 0 "[ . 1 .]" 1
193 1 19 VAL H 1 19 VAL HB 4.000 . 4.000 2.626 2.551 2.694 . 0 0 "[ . 1 .]" 1
194 1 19 VAL H 1 19 VAL MG2 3.470 . 3.470 2.473 2.276 2.671 . 0 0 "[ . 1 .]" 1
195 1 19 VAL MG1 1 20 PRO HD2 3.320 . 3.320 2.194 2.137 2.260 . 0 0 "[ . 1 .]" 1
196 1 19 VAL MG1 1 23 ASP HA 5.500 . 5.500 4.540 4.210 4.823 . 0 0 "[ . 1 .]" 1
197 1 19 VAL MG1 1 23 ASP H 4.490 . 4.490 3.591 3.333 3.746 . 0 0 "[ . 1 .]" 1
198 1 19 VAL MG1 1 23 ASP HB3 3.900 . 3.900 3.118 2.469 3.880 . 0 0 "[ . 1 .]" 1
199 1 19 VAL MG1 1 23 ASP HB2 3.620 . 3.620 2.632 2.234 3.496 . 0 0 "[ . 1 .]" 1
200 1 19 VAL MG1 1 24 MET HA 3.340 . 3.340 2.722 1.959 3.059 . 0 0 "[ . 1 .]" 1
201 1 19 VAL MG1 1 24 MET H 4.200 . 4.200 3.479 3.234 3.703 . 0 0 "[ . 1 .]" 1
202 1 19 VAL MG1 1 24 MET ME 3.780 . 3.780 3.061 2.043 3.762 . 0 0 "[ . 1 .]" 1
203 1 19 VAL MG1 1 24 MET HG3 5.500 . 5.500 4.429 3.914 4.636 . 0 0 "[ . 1 .]" 1
204 1 19 VAL MG1 1 24 MET HG2 5.500 . 5.500 3.057 2.457 3.286 . 0 0 "[ . 1 .]" 1
205 1 19 VAL MG1 1 27 HIS H 4.790 . 4.790 4.094 3.823 4.429 . 0 0 "[ . 1 .]" 1
206 1 19 VAL MG1 1 27 HIS HB3 3.770 . 3.770 2.537 2.309 2.799 . 0 0 "[ . 1 .]" 1
207 1 19 VAL MG1 1 27 HIS HB2 3.490 . 3.490 2.686 2.481 2.911 . 0 0 "[ . 1 .]" 1
208 1 19 VAL MG1 1 19 VAL MG2 3.020 . 3.020 2.084 2.058 2.095 . 0 0 "[ . 1 .]" 1
209 1 19 VAL MG2 1 20 PRO HD2 5.390 . 5.390 3.879 3.767 4.043 . 0 0 "[ . 1 .]" 1
210 1 19 VAL MG2 1 24 MET HA 5.500 . 5.500 4.449 3.899 4.836 . 0 0 "[ . 1 .]" 1
211 1 19 VAL MG2 1 24 MET ME 4.680 . 4.680 2.881 2.376 3.627 . 0 0 "[ . 1 .]" 1
212 1 19 VAL MG2 1 27 HIS HB3 5.380 . 5.380 3.802 3.481 4.169 . 0 0 "[ . 1 .]" 1
213 1 19 VAL MG2 1 27 HIS HB2 4.910 . 4.910 4.019 3.724 4.309 . 0 0 "[ . 1 .]" 1
214 1 19 VAL MG2 1 27 HIS HD2 4.450 . 4.450 3.437 3.114 3.698 . 0 0 "[ . 1 .]" 1
215 1 19 VAL MG2 1 27 HIS HE1 3.890 . 3.890 2.761 2.564 2.977 . 0 0 "[ . 1 .]" 1
216 1 20 PRO HA 1 21 VAL H 2.790 . 2.790 2.058 1.996 2.091 . 0 0 "[ . 1 .]" 1
217 1 20 PRO HA 1 22 TRP H 5.500 . 5.500 4.086 4.019 4.235 . 0 0 "[ . 1 .]" 1
218 1 20 PRO HA 1 23 ASP H 5.500 . 5.500 4.604 4.454 4.784 . 0 0 "[ . 1 .]" 1
219 1 20 PRO HB3 1 21 VAL H 4.670 . 4.670 3.459 3.266 3.622 . 0 0 "[ . 1 .]" 1
220 1 20 PRO HB3 1 22 TRP H 5.500 . 5.500 3.734 3.547 4.147 . 0 0 "[ . 1 .]" 1
221 1 20 PRO HB3 1 22 TRP HE1 5.500 . 5.500 3.457 2.974 4.097 . 0 0 "[ . 1 .]" 1
222 1 20 PRO HB3 1 23 ASP H 5.500 . 5.500 4.181 4.033 4.441 . 0 0 "[ . 1 .]" 1
223 1 20 PRO HB2 1 20 PRO HD2 4.110 . 4.110 2.973 2.896 3.095 . 0 0 "[ . 1 .]" 1
224 1 20 PRO HB2 1 21 VAL H 4.750 . 4.750 3.832 3.635 3.920 . 0 0 "[ . 1 .]" 1
225 1 20 PRO HB2 1 23 ASP HB2 4.000 . 4.000 2.732 2.538 3.081 . 0 0 "[ . 1 .]" 1
226 1 20 PRO HD2 1 23 ASP HB3 4.480 . 4.480 4.118 3.357 4.486 0.006 9 0 "[ . 1 .]" 1
227 1 20 PRO HD2 1 23 ASP HB2 4.000 . 4.000 2.954 2.221 3.307 . 0 0 "[ . 1 .]" 1
228 1 20 PRO HA 1 20 PRO HG3 4.010 . 4.010 2.992 2.925 3.226 . 0 0 "[ . 1 .]" 1
229 1 20 PRO HG2 1 22 TRP HE1 5.500 . 5.500 3.783 3.298 4.253 . 0 0 "[ . 1 .]" 1
230 1 20 PRO HG2 1 23 ASP H 5.160 . 5.160 4.799 4.438 4.988 . 0 0 "[ . 1 .]" 1
231 1 21 VAL HA 1 21 VAL HB 3.090 . 3.090 2.497 2.450 2.556 . 0 0 "[ . 1 .]" 1
232 1 21 VAL HA 1 21 VAL MG1 3.430 . 3.430 3.237 3.223 3.251 . 0 0 "[ . 1 .]" 1
233 1 21 VAL HA 1 21 VAL MG2 3.560 . 3.560 2.341 2.298 2.407 . 0 0 "[ . 1 .]" 1
234 1 21 VAL HA 1 24 MET H 4.760 . 4.760 3.565 3.448 3.721 . 0 0 "[ . 1 .]" 1
235 1 21 VAL HA 1 24 MET HB3 5.430 . 5.430 4.471 3.848 4.879 . 0 0 "[ . 1 .]" 1
236 1 21 VAL HA 1 24 MET HB2 3.860 . 3.860 3.087 2.291 3.548 . 0 0 "[ . 1 .]" 1
237 1 21 VAL HA 1 24 MET HG3 5.210 . 5.210 3.105 2.296 3.598 . 0 0 "[ . 1 .]" 1
238 1 21 VAL HA 1 24 MET HG2 4.660 . 4.660 2.660 2.314 3.813 . 0 0 "[ . 1 .]" 1
239 1 21 VAL HB 1 22 TRP H 4.250 . 4.250 3.931 3.826 4.036 . 0 0 "[ . 1 .]" 1
240 1 21 VAL H 1 21 VAL HB 4.000 . 4.000 2.315 2.143 2.446 . 0 0 "[ . 1 .]" 1
241 1 21 VAL H 1 21 VAL MG1 3.120 . 3.120 2.361 2.164 2.494 . 0 0 "[ . 1 .]" 1
242 1 21 VAL H 1 21 VAL MG2 3.750 . 3.750 3.704 3.597 3.765 0.015 7 0 "[ . 1 .]" 1
243 1 21 VAL H 1 22 TRP H 4.030 . 4.030 2.953 2.840 3.046 . 0 0 "[ . 1 .]" 1
244 1 21 VAL H 1 23 ASP H 5.500 . 5.500 4.285 4.163 4.470 . 0 0 "[ . 1 .]" 1
245 1 21 VAL MG1 1 22 TRP HE3 5.500 . 5.500 2.236 2.037 2.578 . 0 0 "[ . 1 .]" 1
246 1 21 VAL MG1 1 22 TRP HZ3 5.500 . 5.500 3.020 2.808 3.492 . 0 0 "[ . 1 .]" 1
247 1 21 VAL MG1 1 21 VAL MG2 2.400 . 2.400 2.074 2.057 2.089 . 0 0 "[ . 1 .]" 1
248 1 21 VAL MG2 1 22 TRP H 4.000 . 4.000 3.850 3.692 3.963 . 0 0 "[ . 1 .]" 1
249 1 21 VAL MG2 1 24 MET H 4.910 . 4.910 4.659 4.483 4.845 . 0 0 "[ . 1 .]" 1
250 1 22 TRP HA 1 22 TRP HD1 5.120 . 5.120 4.470 4.383 4.534 . 0 0 "[ . 1 .]" 1
251 1 22 TRP HA 1 22 TRP HE3 4.590 . 4.590 4.177 4.076 4.313 . 0 0 "[ . 1 .]" 1
252 1 22 TRP HA 1 23 ASP H 4.310 . 4.310 3.449 3.366 3.518 . 0 0 "[ . 1 .]" 1
253 1 22 TRP HA 1 25 PRO HD3 4.830 . 4.830 4.367 4.026 4.777 . 0 0 "[ . 1 .]" 1
254 1 22 TRP HA 1 25 PRO HD2 4.220 . 4.220 3.902 3.579 4.123 . 0 0 "[ . 1 .]" 1
255 1 22 TRP H 1 22 TRP HB2 3.750 . 3.750 3.600 3.563 3.622 . 0 0 "[ . 1 .]" 1
256 1 22 TRP H 1 22 TRP HE3 3.720 . 3.720 2.748 2.334 3.028 . 0 0 "[ . 1 .]" 1
257 1 22 TRP H 1 23 ASP HA 5.500 . 5.500 5.283 5.148 5.373 . 0 0 "[ . 1 .]" 1
258 1 22 TRP H 1 23 ASP H 3.240 . 3.240 2.692 2.611 2.804 . 0 0 "[ . 1 .]" 1
259 1 22 TRP HB3 1 22 TRP HD1 4.000 . 4.000 3.852 3.813 3.872 . 0 0 "[ . 1 .]" 1
260 1 22 TRP HB3 1 22 TRP HE3 3.040 . 3.040 2.459 2.436 2.501 . 0 0 "[ . 1 .]" 1
261 1 22 TRP HB3 1 23 ASP H 4.450 . 4.450 4.417 4.319 4.494 0.044 7 0 "[ . 1 .]" 1
262 1 22 TRP HB2 1 22 TRP HD1 3.330 . 3.330 2.727 2.660 2.765 . 0 0 "[ . 1 .]" 1
263 1 22 TRP HB2 1 22 TRP HE3 4.000 . 4.000 4.021 3.995 4.048 0.048 2 0 "[ . 1 .]" 1
264 1 22 TRP HB2 1 23 ASP H 5.500 . 5.500 4.096 3.842 4.251 . 0 0 "[ . 1 .]" 1
265 1 22 TRP HD1 1 23 ASP HA 5.260 . 5.260 3.893 3.632 4.090 . 0 0 "[ . 1 .]" 1
266 1 22 TRP HH2 1 22 TRP HZ3 2.400 . 2.400 2.424 2.422 2.431 0.031 12 0 "[ . 1 .]" 1
267 1 23 ASP HA 1 24 MET H 4.260 . 4.260 3.255 3.147 3.354 . 0 0 "[ . 1 .]" 1
268 1 23 ASP HA 1 25 PRO HD3 5.500 . 5.500 5.058 4.929 5.298 . 0 0 "[ . 1 .]" 1
269 1 23 ASP HA 1 25 PRO HD2 4.680 . 4.680 3.498 3.156 3.756 . 0 0 "[ . 1 .]" 1
270 1 23 ASP HA 1 26 GLU H 4.510 . 4.510 3.675 3.449 3.965 . 0 0 "[ . 1 .]" 1
271 1 23 ASP HA 1 26 GLU HB3 4.140 . 4.140 4.237 4.187 4.278 0.138 3 0 "[ . 1 .]" 1
272 1 23 ASP HA 1 26 GLU HB2 4.410 . 4.410 2.811 2.671 3.005 . 0 0 "[ . 1 .]" 1
273 1 23 ASP H 1 23 ASP HB3 3.930 . 3.930 3.626 3.484 3.711 . 0 0 "[ . 1 .]" 1
274 1 23 ASP H 1 23 ASP HB2 3.130 . 3.130 2.407 2.239 2.531 . 0 0 "[ . 1 .]" 1
275 1 23 ASP H 1 24 MET H 2.880 . 2.880 2.144 1.996 2.351 . 0 0 "[ . 1 .]" 1
276 1 23 ASP H 1 25 PRO HD3 5.500 . 5.500 5.067 4.750 5.324 . 0 0 "[ . 1 .]" 1
277 1 23 ASP H 1 25 PRO HD2 5.500 . 5.500 4.240 3.887 4.661 . 0 0 "[ . 1 .]" 1
278 1 23 ASP HB3 1 24 MET HA 5.500 . 5.500 4.488 4.243 4.801 . 0 0 "[ . 1 .]" 1
279 1 23 ASP HB3 1 24 MET H 5.450 . 5.450 4.076 3.866 4.206 . 0 0 "[ . 1 .]" 1
280 1 23 ASP HB3 1 27 HIS H 5.500 . 5.500 3.714 3.593 3.906 . 0 0 "[ . 1 .]" 1
281 1 23 ASP HB2 1 24 MET H 4.430 . 4.430 3.504 3.282 3.695 . 0 0 "[ . 1 .]" 1
282 1 24 MET HA 1 24 MET ME 3.550 . 3.550 3.470 1.933 3.654 0.104 14 0 "[ . 1 .]" 1
283 1 24 MET HA 1 24 MET HG2 4.380 . 4.380 2.635 2.376 2.834 . 0 0 "[ . 1 .]" 1
284 1 24 MET HA 1 27 HIS H 3.940 . 3.940 3.528 3.448 3.699 . 0 0 "[ . 1 .]" 1
285 1 24 MET HA 1 27 HIS HB3 3.010 . 3.010 2.552 2.440 2.721 . 0 0 "[ . 1 .]" 1
286 1 24 MET HA 1 27 HIS HB2 3.880 . 3.880 3.810 3.539 3.907 0.027 6 0 "[ . 1 .]" 1
287 1 24 MET HA 1 28 MET H 4.590 . 4.590 3.621 3.388 3.917 . 0 0 "[ . 1 .]" 1
288 1 24 MET H 1 24 MET HB3 3.800 . 3.800 3.532 3.050 3.643 . 0 0 "[ . 1 .]" 1
289 1 24 MET H 1 24 MET HB2 3.030 . 3.030 2.296 2.108 2.432 . 0 0 "[ . 1 .]" 1
290 1 24 MET H 1 24 MET HG3 5.500 . 5.500 4.099 3.670 4.435 . 0 0 "[ . 1 .]" 1
291 1 24 MET H 1 24 MET HG2 4.560 . 4.560 2.980 2.519 3.943 . 0 0 "[ . 1 .]" 1
292 1 24 MET H 1 25 PRO HD3 3.420 . 3.420 3.230 3.067 3.474 0.054 14 0 "[ . 1 .]" 1
293 1 24 MET H 1 25 PRO HD2 3.590 . 3.590 2.782 2.361 3.044 . 0 0 "[ . 1 .]" 1
294 1 19 VAL MG1 1 24 MET HB3 5.500 . 5.500 4.765 4.166 5.033 . 0 0 "[ . 1 .]" 1
295 1 21 VAL MG2 1 24 MET HB3 5.500 . 5.500 4.775 4.307 5.118 . 0 0 "[ . 1 .]" 1
296 1 24 MET HB3 1 25 PRO HD3 3.150 . 3.150 2.785 2.102 3.172 0.022 1 0 "[ . 1 .]" 1
297 1 24 MET HB3 1 25 PRO HD2 4.280 . 4.280 3.921 2.929 4.298 0.018 12 0 "[ . 1 .]" 1
298 1 19 VAL MG1 1 24 MET HB2 5.500 . 5.500 4.438 3.389 4.773 . 0 0 "[ . 1 .]" 1
299 1 21 VAL MG2 1 24 MET HB2 5.500 . 5.500 3.748 3.522 4.013 . 0 0 "[ . 1 .]" 1
300 1 24 MET HB2 1 25 PRO HD3 3.350 . 3.350 2.433 2.078 3.282 . 0 0 "[ . 1 .]" 1
301 1 24 MET HB2 1 25 PRO HD2 3.350 . 3.350 3.312 2.953 3.376 0.026 4 0 "[ . 1 .]" 1
302 1 24 MET ME 1 27 HIS HD2 5.500 . 5.500 4.205 2.781 4.590 . 0 0 "[ . 1 .]" 1
303 1 24 MET ME 1 24 MET HG3 3.940 . 3.940 2.540 2.412 3.462 . 0 0 "[ . 1 .]" 1
304 1 24 MET HG3 1 25 PRO HD3 5.500 . 5.500 4.600 4.387 4.978 . 0 0 "[ . 1 .]" 1
305 1 24 MET ME 1 24 MET HG2 3.850 . 3.850 2.514 2.319 3.412 . 0 0 "[ . 1 .]" 1
306 1 24 MET HG2 1 25 PRO HD3 5.500 . 5.500 4.674 4.324 5.169 . 0 0 "[ . 1 .]" 1
307 1 25 PRO HA 1 25 PRO HG3 4.100 . 4.100 3.217 2.866 3.993 . 0 0 "[ . 1 .]" 1
308 1 25 PRO HA 1 26 GLU H 5.220 . 5.220 3.505 3.476 3.538 . 0 0 "[ . 1 .]" 1
309 1 25 PRO HA 1 28 MET H 4.650 . 4.650 3.791 3.511 4.079 . 0 0 "[ . 1 .]" 1
310 1 25 PRO HA 1 28 MET HB3 5.190 . 5.190 4.626 4.123 4.970 . 0 0 "[ . 1 .]" 1
311 1 25 PRO HA 1 28 MET HB2 3.980 . 3.980 2.987 2.549 3.277 . 0 0 "[ . 1 .]" 1
312 1 25 PRO HA 1 28 MET QG 4.890 . 4.890 3.874 3.025 4.413 . 0 0 "[ . 1 .]" 1
313 1 25 PRO HA 1 29 ASP H 5.500 . 5.500 4.139 4.009 4.365 . 0 0 "[ . 1 .]" 1
314 1 25 PRO HB3 1 26 GLU H 4.500 . 4.500 3.722 3.558 3.941 . 0 0 "[ . 1 .]" 1
315 1 25 PRO HB2 1 26 GLU H 4.540 . 4.540 2.358 2.069 2.923 . 0 0 "[ . 1 .]" 1
316 1 25 PRO HA 1 25 PRO HD3 4.560 . 4.560 3.597 3.411 3.705 . 0 0 "[ . 1 .]" 1
317 1 25 PRO HD3 1 26 GLU H 4.930 . 4.930 4.048 3.916 4.196 . 0 0 "[ . 1 .]" 1
318 1 25 PRO HD2 1 26 GLU H 3.650 . 3.650 2.827 2.665 3.068 . 0 0 "[ . 1 .]" 1
319 1 25 PRO HD2 1 27 HIS H 5.500 . 5.500 4.577 4.413 4.748 . 0 0 "[ . 1 .]" 1
320 1 26 GLU HA 1 26 GLU HG2 3.910 . 3.910 3.141 2.650 3.696 . 0 0 "[ . 1 .]" 1
321 1 26 GLU HA 1 27 HIS H 5.040 . 5.040 3.498 3.479 3.531 . 0 0 "[ . 1 .]" 1
322 1 26 GLU HA 1 29 ASP H 4.060 . 4.060 3.695 3.377 3.862 . 0 0 "[ . 1 .]" 1
323 1 26 GLU HA 1 29 ASP HB3 3.280 . 3.280 2.911 2.555 3.108 . 0 0 "[ . 1 .]" 1
324 1 26 GLU HA 1 29 ASP HB2 4.330 . 4.330 3.771 3.426 4.121 . 0 0 "[ . 1 .]" 1
325 1 26 GLU HA 1 30 TYR H 5.500 . 5.500 4.462 4.285 4.581 . 0 0 "[ . 1 .]" 1
326 1 26 GLU H 1 26 GLU HB3 3.870 . 3.870 3.510 3.419 3.583 . 0 0 "[ . 1 .]" 1
327 1 26 GLU H 1 26 GLU HB2 3.870 . 3.870 2.291 2.002 2.597 . 0 0 "[ . 1 .]" 1
328 1 26 GLU H 1 26 GLU HG2 4.030 . 4.030 2.472 1.807 3.855 . 0 0 "[ . 1 .]" 1
329 1 26 GLU H 1 27 HIS HA 5.500 . 5.500 5.427 5.374 5.498 . 0 0 "[ . 1 .]" 1
330 1 26 GLU H 1 27 HIS H 3.390 . 3.390 2.839 2.747 2.915 . 0 0 "[ . 1 .]" 1
331 1 26 GLU HB3 1 26 GLU HG2 3.030 . 3.030 2.888 2.383 3.011 . 0 0 "[ . 1 .]" 1
332 1 26 GLU HB3 1 27 HIS H 4.950 . 4.950 3.189 2.873 3.412 . 0 0 "[ . 1 .]" 1
333 1 26 GLU HB2 1 26 GLU HG2 2.540 . 2.540 2.411 2.336 2.444 . 0 0 "[ . 1 .]" 1
334 1 26 GLU HB2 1 27 HIS H 3.660 . 3.660 2.324 2.080 2.704 . 0 0 "[ . 1 .]" 1
335 1 26 GLU HG2 1 27 HIS H 5.500 . 5.500 4.322 3.809 5.011 . 0 0 "[ . 1 .]" 1
336 1 27 HIS HA 1 28 MET H 4.620 . 4.620 3.533 3.489 3.566 . 0 0 "[ . 1 .]" 1
337 1 27 HIS HA 1 30 TYR H 4.060 . 4.060 3.344 3.269 3.455 . 0 0 "[ . 1 .]" 1
338 1 27 HIS HA 1 30 TYR HB3 3.560 . 3.560 3.003 2.864 3.144 . 0 0 "[ . 1 .]" 1
339 1 27 HIS HA 1 30 TYR HB2 3.530 . 3.530 3.198 2.919 3.481 . 0 0 "[ . 1 .]" 1
340 1 27 HIS HA 1 30 TYR QD 4.620 . 4.620 4.597 4.441 4.686 0.066 7 0 "[ . 1 .]" 1
341 1 27 HIS HA 1 31 HIS H 5.500 . 5.500 4.469 4.361 4.585 . 0 0 "[ . 1 .]" 1
342 1 27 HIS H 1 27 HIS HB3 3.160 . 3.160 2.374 2.307 2.412 . 0 0 "[ . 1 .]" 1
343 1 27 HIS H 1 27 HIS HB2 3.110 . 3.110 2.462 2.389 2.561 . 0 0 "[ . 1 .]" 1
344 1 27 HIS H 1 28 MET H 3.450 . 3.450 2.692 2.601 2.747 . 0 0 "[ . 1 .]" 1
345 1 27 HIS HB3 1 27 HIS HD2 3.690 . 3.690 2.863 2.825 2.918 . 0 0 "[ . 1 .]" 1
346 1 27 HIS HB3 1 28 MET H 3.300 . 3.300 2.588 2.499 2.694 . 0 0 "[ . 1 .]" 1
347 1 27 HIS HB2 1 27 HIS HE1 5.500 . 5.500 4.792 4.775 4.812 . 0 0 "[ . 1 .]" 1
348 1 27 HIS HB2 1 28 MET H 4.300 . 4.300 3.884 3.822 3.980 . 0 0 "[ . 1 .]" 1
349 1 27 HIS HB2 1 29 ASP H 5.500 . 5.500 5.602 5.580 5.636 0.136 5 0 "[ . 1 .]" 1
350 1 27 HIS HD2 1 28 MET HA 5.450 . 5.450 3.085 2.846 3.391 . 0 0 "[ . 1 .]" 1
351 1 27 HIS HD2 1 28 MET ME 5.500 . 5.500 4.512 3.177 5.294 . 0 0 "[ . 1 .]" 1
352 1 27 HIS HD2 1 28 MET QG 5.500 . 5.500 3.344 3.108 3.665 . 0 0 "[ . 1 .]" 1
353 1 27 HIS HD2 1 31 HIS HD2 3.200 . 3.200 2.543 2.413 2.705 . 0 0 "[ . 1 .]" 1
354 1 28 MET HA 1 28 MET ME 4.990 . 4.990 3.173 1.881 3.926 . 0 0 "[ . 1 .]" 1
355 1 28 MET HA 1 28 MET QG 3.900 . 3.900 2.742 2.346 2.989 . 0 0 "[ . 1 .]" 1
356 1 28 MET HA 1 29 ASP H 4.930 . 4.930 3.469 3.430 3.495 . 0 0 "[ . 1 .]" 1
357 1 28 MET HA 1 30 TYR H 5.500 . 5.500 4.064 3.930 4.184 . 0 0 "[ . 1 .]" 1
358 1 28 MET HA 1 31 HIS H 4.010 . 4.010 3.140 2.949 3.325 . 0 0 "[ . 1 .]" 1
359 1 28 MET HA 1 31 HIS HB3 5.500 . 5.500 4.648 4.514 4.822 . 0 0 "[ . 1 .]" 1
360 1 28 MET HA 1 31 HIS HB2 4.030 . 4.030 2.917 2.786 3.083 . 0 0 "[ . 1 .]" 1
361 1 28 MET HA 1 31 HIS HD2 3.040 . 3.040 2.559 2.327 2.975 . 0 0 "[ . 1 .]" 1
362 1 28 MET HA 1 32 PHE H 5.500 . 5.500 4.106 3.919 4.313 . 0 0 "[ . 1 .]" 1
363 1 28 MET H 1 28 MET HB3 4.000 . 4.000 3.660 3.605 3.712 . 0 0 "[ . 1 .]" 1
364 1 28 MET H 1 28 MET HB2 3.600 . 3.600 2.517 2.348 2.734 . 0 0 "[ . 1 .]" 1
365 1 28 MET H 1 28 MET QG 3.180 . 3.180 2.483 2.279 2.754 . 0 0 "[ . 1 .]" 1
366 1 28 MET H 1 29 ASP H 3.340 . 3.340 2.605 2.567 2.661 . 0 0 "[ . 1 .]" 1
367 1 28 MET HB3 1 29 ASP H 4.410 . 4.410 3.830 3.566 4.026 . 0 0 "[ . 1 .]" 1
368 1 28 MET HB3 1 32 PHE H 6.000 . 6.000 4.762 4.451 4.898 . 0 0 "[ . 1 .]" 1
369 1 28 MET HB2 1 29 ASP H 3.690 . 3.690 3.013 2.882 3.124 . 0 0 "[ . 1 .]" 1
370 1 28 MET HB2 1 32 PHE H 6.000 . 6.000 5.670 5.484 5.831 . 0 0 "[ . 1 .]" 1
371 1 28 MET HB2 1 32 PHE QD 5.500 . 5.500 4.929 3.996 5.539 0.039 12 0 "[ . 1 .]" 1
372 1 28 MET ME 1 31 HIS HB3 5.500 . 5.500 4.682 3.652 5.525 0.025 8 0 "[ . 1 .]" 1
373 1 28 MET ME 1 31 HIS HB2 5.410 . 5.410 3.820 2.590 4.828 . 0 0 "[ . 1 .]" 1
374 1 28 MET ME 1 31 HIS HD2 4.920 . 4.920 3.834 2.398 4.762 . 0 0 "[ . 1 .]" 1
375 1 28 MET ME 1 32 PHE QD 5.190 . 5.190 4.360 2.897 5.238 0.048 7 0 "[ . 1 .]" 1
376 1 28 MET QG 1 29 ASP H 4.500 . 4.500 4.298 4.120 4.454 . 0 0 "[ . 1 .]" 1
377 1 29 ASP HA 1 30 TYR H 4.970 . 4.970 3.471 3.440 3.498 . 0 0 "[ . 1 .]" 1
378 1 29 ASP HA 1 31 HIS H 5.500 . 5.500 4.342 4.152 4.489 . 0 0 "[ . 1 .]" 1
379 1 29 ASP HA 1 32 PHE H 4.090 . 4.090 3.114 2.903 3.262 . 0 0 "[ . 1 .]" 1
380 1 29 ASP HA 1 32 PHE HB3 3.610 . 3.610 3.053 2.401 3.675 0.065 13 0 "[ . 1 .]" 1
381 1 29 ASP HA 1 32 PHE HB2 3.630 . 3.630 2.304 2.066 2.585 . 0 0 "[ . 1 .]" 1
382 1 29 ASP HA 1 32 PHE QD 4.000 . 4.000 3.349 1.976 4.041 0.041 9 0 "[ . 1 .]" 1
383 1 29 ASP HA 1 33 ALA H 5.500 . 5.500 3.810 3.574 4.035 . 0 0 "[ . 1 .]" 1
384 1 29 ASP H 1 29 ASP HB3 3.460 . 3.460 2.446 2.327 2.587 . 0 0 "[ . 1 .]" 1
385 1 29 ASP H 1 29 ASP HB2 3.770 . 3.770 2.653 2.597 2.751 . 0 0 "[ . 1 .]" 1
386 1 29 ASP H 1 30 TYR H 3.420 . 3.420 2.462 2.391 2.554 . 0 0 "[ . 1 .]" 1
387 1 29 ASP H 1 31 HIS H 5.500 . 5.500 4.099 3.975 4.238 . 0 0 "[ . 1 .]" 1
388 1 29 ASP HB3 1 30 TYR H 3.690 . 3.690 2.766 2.581 2.874 . 0 0 "[ . 1 .]" 1
389 1 29 ASP HB2 1 30 TYR H 4.350 . 4.350 3.983 3.880 4.065 . 0 0 "[ . 1 .]" 1
390 1 30 TYR HA 1 30 TYR QD 3.330 . 3.330 2.872 2.337 3.095 . 0 0 "[ . 1 .]" 1
391 1 30 TYR HA 1 30 TYR QE 5.500 . 5.500 4.624 4.365 4.737 . 0 0 "[ . 1 .]" 1
392 1 30 TYR HA 1 31 HIS H 4.610 . 4.610 3.557 3.532 3.584 . 0 0 "[ . 1 .]" 1
393 1 30 TYR HA 1 33 ALA H 4.240 . 4.240 3.663 3.418 3.818 . 0 0 "[ . 1 .]" 1
394 1 30 TYR HA 1 33 ALA MB 3.630 . 3.630 3.100 2.882 3.350 . 0 0 "[ . 1 .]" 1
395 1 30 TYR H 1 30 TYR HB3 3.520 . 3.520 2.603 2.536 2.705 . 0 0 "[ . 1 .]" 1
396 1 30 TYR H 1 30 TYR HB2 3.200 . 3.200 2.509 2.371 2.660 . 0 0 "[ . 1 .]" 1
397 1 30 TYR H 1 31 HIS H 3.440 . 3.440 2.702 2.621 2.763 . 0 0 "[ . 1 .]" 1
398 1 30 TYR H 1 32 PHE H 4.850 . 4.850 3.938 3.807 4.089 . 0 0 "[ . 1 .]" 1
399 1 30 TYR HB3 1 30 TYR QD 2.710 . 2.710 2.394 2.318 2.489 . 0 0 "[ . 1 .]" 1
400 1 30 TYR HB3 1 31 HIS H 3.330 . 3.330 2.576 2.432 2.717 . 0 0 "[ . 1 .]" 1
401 1 30 TYR HB2 1 30 TYR QD 3.450 . 3.450 2.409 2.300 2.586 . 0 0 "[ . 1 .]" 1
402 1 30 TYR HB2 1 31 HIS H 4.970 . 4.970 3.857 3.750 3.979 . 0 0 "[ . 1 .]" 1
403 1 30 TYR QD 1 31 HIS HA 5.180 . 5.180 3.517 3.029 4.290 . 0 0 "[ . 1 .]" 1
404 1 30 TYR QD 1 33 ALA MB 4.790 . 4.790 4.573 3.693 4.839 0.049 10 0 "[ . 1 .]" 1
405 1 30 TYR QD 1 34 LEU MD1 5.460 . 5.460 4.666 4.368 4.909 . 0 0 "[ . 1 .]" 1
406 1 30 TYR QD 1 34 LEU MD2 5.500 . 5.500 3.243 2.945 3.586 . 0 0 "[ . 1 .]" 1
407 1 30 TYR QE 1 34 LEU HG 5.500 . 5.500 5.376 5.029 5.530 0.030 14 0 "[ . 1 .]" 1
408 1 30 TYR QE 1 34 LEU MD1 3.900 . 3.900 3.660 3.215 3.916 0.016 15 0 "[ . 1 .]" 1
409 1 30 TYR QE 1 34 LEU MD2 5.070 . 5.070 2.446 2.096 2.664 . 0 0 "[ . 1 .]" 1
410 1 31 HIS HA 1 32 PHE H 4.530 . 4.530 3.535 3.486 3.599 . 0 0 "[ . 1 .]" 1
411 1 31 HIS HA 1 33 ALA H 5.500 . 5.500 4.670 4.516 4.854 . 0 0 "[ . 1 .]" 1
412 1 31 HIS HA 1 34 LEU HG 5.370 . 5.370 4.482 4.384 4.610 . 0 0 "[ . 1 .]" 1
413 1 31 HIS HA 1 34 LEU HB3 3.680 . 3.680 2.323 2.202 2.459 . 0 0 "[ . 1 .]" 1
414 1 31 HIS HA 1 34 LEU HB2 5.040 . 5.040 3.288 3.046 3.542 . 0 0 "[ . 1 .]" 1
415 1 31 HIS HA 1 34 LEU MD1 4.910 . 4.910 4.827 4.645 4.971 0.061 1 0 "[ . 1 .]" 1
416 1 31 HIS H 1 31 HIS HB3 3.910 . 3.910 3.745 3.716 3.780 . 0 0 "[ . 1 .]" 1
417 1 31 HIS H 1 31 HIS HB2 3.990 . 3.990 2.553 2.504 2.620 . 0 0 "[ . 1 .]" 1
418 1 31 HIS H 1 32 PHE H 3.390 . 3.390 2.608 2.502 2.697 . 0 0 "[ . 1 .]" 1
419 1 31 HIS H 1 33 ALA H 4.650 . 4.650 4.441 4.323 4.526 . 0 0 "[ . 1 .]" 1
420 1 31 HIS H 1 33 ALA MB 5.500 . 5.500 5.209 5.098 5.396 . 0 0 "[ . 1 .]" 1
421 1 31 HIS HB3 1 32 PHE H 4.170 . 4.170 3.621 3.518 3.742 . 0 0 "[ . 1 .]" 1
422 1 31 HIS HB2 1 31 HIS HD2 4.030 . 4.030 2.576 2.536 2.625 . 0 0 "[ . 1 .]" 1
423 1 31 HIS HB2 1 32 PHE H 3.570 . 3.570 2.843 2.739 2.992 . 0 0 "[ . 1 .]" 1
424 1 32 PHE HA 1 32 PHE QD 3.390 . 3.390 2.922 2.160 3.157 . 0 0 "[ . 1 .]" 1
425 1 32 PHE HA 1 33 ALA H 4.020 . 4.020 3.540 3.485 3.584 . 0 0 "[ . 1 .]" 1
426 1 32 PHE HA 1 35 GLU H 4.510 . 4.510 3.730 3.472 3.984 . 0 0 "[ . 1 .]" 1
427 1 32 PHE HA 1 35 GLU QB 4.110 . 4.110 3.253 2.795 3.972 . 0 0 "[ . 1 .]" 1
428 1 32 PHE HA 1 36 LEU H 5.500 . 5.500 4.287 4.166 4.384 . 0 0 "[ . 1 .]" 1
429 1 32 PHE H 1 32 PHE HB3 3.340 . 3.340 3.033 2.608 3.445 0.105 13 0 "[ . 1 .]" 1
430 1 32 PHE H 1 32 PHE HB2 3.100 . 3.100 2.177 2.065 2.286 . 0 0 "[ . 1 .]" 1
431 1 32 PHE H 1 33 ALA H 3.320 . 3.320 2.758 2.677 2.852 . 0 0 "[ . 1 .]" 1
432 1 32 PHE H 1 33 ALA MB 5.500 . 5.500 4.418 4.282 4.548 . 0 0 "[ . 1 .]" 1
433 1 32 PHE HB3 1 32 PHE QD 3.360 . 3.360 2.484 2.307 2.719 . 0 0 "[ . 1 .]" 1
434 1 32 PHE HB3 1 33 ALA H 3.700 . 3.700 2.569 2.087 3.229 . 0 0 "[ . 1 .]" 1
435 1 32 PHE HB2 1 32 PHE QD 3.210 . 3.210 2.336 2.231 2.760 . 0 0 "[ . 1 .]" 1
436 1 32 PHE HB2 1 33 ALA H 3.870 . 3.870 3.056 2.511 3.494 . 0 0 "[ . 1 .]" 1
437 1 33 ALA HA 1 34 LEU H 4.490 . 4.490 3.492 3.457 3.524 . 0 0 "[ . 1 .]" 1
438 1 33 ALA HA 1 36 LEU HG 4.350 . 4.350 4.375 4.050 4.459 0.109 9 0 "[ . 1 .]" 1
439 1 33 ALA HA 1 36 LEU H 5.500 . 5.500 3.360 3.288 3.523 . 0 0 "[ . 1 .]" 1
440 1 33 ALA HA 1 36 LEU MD2 5.220 . 5.220 3.148 2.446 5.229 0.009 1 0 "[ . 1 .]" 1
441 1 33 ALA H 1 33 ALA MB 2.860 . 2.860 2.242 2.198 2.273 . 0 0 "[ . 1 .]" 1
442 1 33 ALA H 1 34 LEU H 4.000 2.360 4.300 2.628 2.558 2.703 . 0 0 "[ . 1 .]" 1
443 1 34 LEU H 1 34 LEU HG 4.750 . 4.750 4.515 4.473 4.556 . 0 0 "[ . 1 .]" 1
444 1 34 LEU H 1 34 LEU HB3 3.060 . 3.060 2.525 2.451 2.588 . 0 0 "[ . 1 .]" 1
445 1 34 LEU H 1 34 LEU HB2 4.000 . 4.000 2.480 2.362 2.561 . 0 0 "[ . 1 .]" 1
446 1 34 LEU H 1 34 LEU MD1 5.280 . 5.280 4.076 3.985 4.155 . 0 0 "[ . 1 .]" 1
447 1 34 LEU H 1 34 LEU MD2 5.140 . 5.140 4.217 4.169 4.257 . 0 0 "[ . 1 .]" 1
448 1 34 LEU H 1 35 GLU H 3.350 . 3.350 2.678 2.612 2.772 . 0 0 "[ . 1 .]" 1
449 1 34 LEU H 1 35 GLU QB 5.500 . 5.500 4.713 4.635 4.822 . 0 0 "[ . 1 .]" 1
450 1 34 LEU H 1 35 GLU HG3 5.500 . 5.500 4.629 4.392 4.846 . 0 0 "[ . 1 .]" 1
451 1 34 LEU HB3 1 35 GLU H 3.560 . 3.560 2.549 2.431 2.648 . 0 0 "[ . 1 .]" 1
452 1 34 LEU HB2 1 35 GLU H 3.830 . 3.830 3.835 3.782 3.872 0.042 15 0 "[ . 1 .]" 1
453 1 35 GLU HA 1 35 GLU HG2 4.060 . 4.060 2.525 2.360 2.630 . 0 0 "[ . 1 .]" 1
454 1 35 GLU HA 1 36 LEU H 3.590 . 3.590 3.395 3.249 3.481 . 0 0 "[ . 1 .]" 1
455 1 35 GLU HA 1 38 LYS H 5.500 . 5.500 3.453 2.710 4.518 . 0 0 "[ . 1 .]" 1
456 1 35 GLU H 1 35 GLU HA 3.130 . 3.130 2.876 2.851 2.899 . 0 0 "[ . 1 .]" 1
457 1 35 GLU H 1 35 GLU QB 2.950 . 2.950 2.373 2.319 2.435 . 0 0 "[ . 1 .]" 1
458 1 35 GLU H 1 35 GLU HG3 3.440 . 3.440 2.534 2.397 2.760 . 0 0 "[ . 1 .]" 1
459 1 35 GLU H 1 35 GLU HG2 4.440 . 4.440 3.714 3.547 3.883 . 0 0 "[ . 1 .]" 1
460 1 35 GLU H 1 36 LEU H 2.950 . 2.950 2.373 2.245 2.506 . 0 0 "[ . 1 .]" 1
461 1 35 GLU H 1 37 GLN H 4.300 . 4.600 3.967 3.791 4.402 . 0 0 "[ . 1 .]" 1
462 1 35 GLU QB 1 36 LEU H 3.600 . 3.600 3.139 2.925 3.357 . 0 0 "[ . 1 .]" 1
463 1 35 GLU HG3 1 36 LEU H 5.500 . 5.500 4.576 4.409 4.700 . 0 0 "[ . 1 .]" 1
464 1 36 LEU HA 1 36 LEU MD2 4.280 . 4.280 3.621 2.117 3.942 . 0 0 "[ . 1 .]" 1
465 1 36 LEU HA 1 37 GLN H 3.400 . 3.400 3.385 3.210 3.464 0.064 4 0 "[ . 1 .]" 1
466 1 36 LEU H 1 36 LEU HB3 2.870 . 2.870 2.386 2.274 2.627 . 0 0 "[ . 1 .]" 1
467 1 36 LEU H 1 36 LEU HB2 3.910 . 3.910 2.577 2.261 2.733 . 0 0 "[ . 1 .]" 1
468 1 36 LEU H 1 36 LEU MD1 4.930 . 4.930 4.149 3.862 4.217 . 0 0 "[ . 1 .]" 1
469 1 36 LEU H 1 36 LEU MD2 5.500 . 5.500 4.157 3.998 4.254 . 0 0 "[ . 1 .]" 1
470 1 36 LEU H 1 37 GLN H 2.890 . 2.890 2.377 2.214 2.716 . 0 0 "[ . 1 .]" 1
471 1 36 LEU MD1 1 36 LEU MD2 2.400 . 2.400 2.077 2.042 2.090 . 0 0 "[ . 1 .]" 1
472 1 36 LEU MD1 1 37 GLN H 5.500 . 5.500 4.470 3.504 4.781 . 0 0 "[ . 1 .]" 1
473 1 37 GLN HA 1 38 LYS H 3.660 . 3.660 3.418 3.259 3.580 . 0 0 "[ . 1 .]" 1
474 1 37 GLN HA 1 39 SER H 5.200 . 5.200 4.207 3.301 5.317 0.117 6 0 "[ . 1 .]" 1
475 1 37 GLN H 1 37 GLN HB3 4.050 . 4.050 3.617 3.583 3.669 . 0 0 "[ . 1 .]" 1
476 1 37 GLN H 1 37 GLN HB2 3.090 . 3.090 2.466 2.358 2.596 . 0 0 "[ . 1 .]" 1
477 1 37 GLN H 1 37 GLN HG3 4.150 . 4.150 3.106 2.239 3.998 . 0 0 "[ . 1 .]" 1
478 1 37 GLN H 1 37 GLN HG2 5.500 . 5.500 3.048 2.255 3.920 . 0 0 "[ . 1 .]" 1
479 1 37 GLN H 1 38 LYS H 3.630 . 3.630 2.528 2.282 3.012 . 0 0 "[ . 1 .]" 1
480 1 37 GLN H 1 39 SER H 4.300 . 4.600 4.141 3.324 4.677 0.077 9 0 "[ . 1 .]" 1
481 1 37 GLN HB3 1 38 LYS H 5.500 . 5.500 3.889 3.398 4.232 . 0 0 "[ . 1 .]" 1
482 1 37 GLN HB2 1 38 LYS H 5.280 . 5.280 2.992 2.235 3.594 . 0 0 "[ . 1 .]" 1
483 1 38 LYS HA 1 39 SER H 4.320 . 4.320 3.180 2.704 3.545 . 0 0 "[ . 1 .]" 1
484 1 38 LYS H 1 38 LYS HB3 4.170 . 4.170 3.035 2.637 3.514 . 0 0 "[ . 1 .]" 1
485 1 38 LYS H 1 38 LYS HG3 5.500 . 5.500 3.487 2.199 4.515 . 0 0 "[ . 1 .]" 1
486 1 38 LYS H 1 38 LYS HG2 5.290 . 5.290 2.775 1.989 3.902 . 0 0 "[ . 1 .]" 1
487 1 38 LYS H 1 39 SER H 3.610 . 3.610 2.447 1.929 3.144 . 0 0 "[ . 1 .]" 1
488 1 38 LYS HB2 1 39 SER H 5.500 . 5.500 4.252 3.534 4.485 . 0 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 12 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 31 HIS 0.000 0.000 . 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 12 CYS SG 1 15 CYS SG 3.500 . 3.800 3.542 3.510 3.565 . 0 0 "[ . 1 .]" 2
2 1 12 CYS SG 1 31 HIS NE2 3.500 . 3.800 3.441 3.410 3.490 . 0 0 "[ . 1 .]" 2
3 1 15 CYS SG 1 31 HIS NE2 3.500 . 3.800 3.730 3.683 3.782 . 0 0 "[ . 1 .]" 2
4 1 12 CYS SG 1 27 HIS NE2 3.500 . 3.800 3.379 3.326 3.417 . 0 0 "[ . 1 .]" 2
5 1 15 CYS SG 1 27 HIS NE2 3.500 . 3.800 3.631 3.587 3.650 . 0 0 "[ . 1 .]" 2
6 1 27 HIS NE2 1 31 HIS NE2 3.500 . 3.800 3.372 3.343 3.395 . 0 0 "[ . 1 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 84.152
_Distance_constraint_stats_list.Viol_max 0.145
_Distance_constraint_stats_list.Viol_rms 0.0230
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0332
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 ASP 0.258 0.059 7 0 "[ . 1 .]"
1 10 VAL 0.060 0.013 11 0 "[ . 1 .]"
1 12 CYS 1.288 0.089 11 0 "[ . 1 .]"
1 16 GLY 0.987 0.089 11 0 "[ . 1 .]"
1 17 SER 0.300 0.041 7 0 "[ . 1 .]"
1 19 VAL 0.060 0.013 11 0 "[ . 1 .]"
1 21 VAL 0.258 0.059 7 0 "[ . 1 .]"
1 23 ASP 0.174 0.028 1 0 "[ . 1 .]"
1 24 MET 0.439 0.057 8 0 "[ . 1 .]"
1 25 PRO 0.321 0.062 10 0 "[ . 1 .]"
1 26 GLU 0.292 0.056 7 0 "[ . 1 .]"
1 27 HIS 0.894 0.083 8 0 "[ . 1 .]"
1 28 MET 0.554 0.057 8 0 "[ . 1 .]"
1 29 ASP 0.424 0.062 10 0 "[ . 1 .]"
1 30 TYR 0.674 0.071 14 0 "[ . 1 .]"
1 31 HIS 0.932 0.083 8 0 "[ . 1 .]"
1 32 PHE 1.362 0.145 13 0 "[ . 1 .]"
1 33 ALA 0.102 0.025 4 0 "[ . 1 .]"
1 34 LEU 0.382 0.071 14 0 "[ . 1 .]"
1 35 GLU 0.212 0.040 13 0 "[ . 1 .]"
1 36 LEU 1.247 0.145 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 8 ASP O 1 21 VAL H 2.000 . 2.000 1.796 1.741 1.923 0.059 7 0 "[ . 1 .]" 3
2 1 8 ASP O 1 21 VAL N 3.000 . 3.000 2.767 2.703 2.890 . 0 0 "[ . 1 .]" 3
3 1 10 VAL H 1 19 VAL O 2.000 . 2.000 1.921 1.795 2.013 0.013 11 0 "[ . 1 .]" 3
4 1 10 VAL N 1 19 VAL O 3.000 . 3.000 2.800 2.731 2.864 . 0 0 "[ . 1 .]" 3
5 1 10 VAL O 1 19 VAL H 2.000 . 2.000 1.832 1.792 1.944 0.008 8 0 "[ . 1 .]" 3
6 1 10 VAL O 1 19 VAL N 3.000 . 3.000 2.771 2.737 2.853 . 0 0 "[ . 1 .]" 3
7 1 12 CYS H 1 17 SER O 2.000 . 2.000 1.780 1.759 1.798 0.041 7 0 "[ . 1 .]" 3
8 1 12 CYS N 1 17 SER O 3.000 . 3.000 2.760 2.727 2.783 . 0 0 "[ . 1 .]" 3
9 1 12 CYS O 1 16 GLY H 2.000 . 2.000 1.734 1.711 1.770 0.089 11 0 "[ . 1 .]" 3
10 1 12 CYS O 1 16 GLY N 3.000 . 3.000 2.696 2.677 2.715 . 0 0 "[ . 1 .]" 3
11 1 23 ASP O 1 27 HIS H 2.000 . 2.000 1.794 1.772 1.832 0.028 1 0 "[ . 1 .]" 3
12 1 23 ASP O 1 27 HIS N 3.000 . 3.000 2.756 2.734 2.802 . 0 0 "[ . 1 .]" 3
13 1 24 MET O 1 28 MET H 2.000 . 2.000 1.771 1.743 1.807 0.057 8 0 "[ . 1 .]" 3
14 1 24 MET O 1 28 MET N 3.000 . 3.000 2.728 2.685 2.759 . 0 0 "[ . 1 .]" 3
15 1 25 PRO O 1 29 ASP H 2.000 . 2.000 2.021 1.991 2.062 0.062 10 0 "[ . 1 .]" 3
16 1 25 PRO O 1 29 ASP N 3.000 . 3.000 2.843 2.793 2.881 . 0 0 "[ . 1 .]" 3
17 1 26 GLU O 1 30 TYR H 2.000 . 2.200 2.205 2.111 2.256 0.056 7 0 "[ . 1 .]" 3
18 1 26 GLU O 1 30 TYR N 3.000 . 3.200 3.053 2.984 3.118 . 0 0 "[ . 1 .]" 3
19 1 27 HIS O 1 31 HIS H 2.000 . 2.200 2.248 2.216 2.283 0.083 8 0 "[ . 1 .]" 3
20 1 27 HIS O 1 31 HIS N 3.000 . 3.200 3.172 3.137 3.205 0.005 8 0 "[ . 1 .]" 3
21 1 28 MET O 1 32 PHE H 2.000 . 2.000 1.975 1.809 2.051 0.051 3 0 "[ . 1 .]" 3
22 1 28 MET O 1 32 PHE N 3.000 . 3.000 2.848 2.756 2.907 . 0 0 "[ . 1 .]" 3
23 1 29 ASP O 1 33 ALA H 2.000 . 2.000 1.951 1.797 2.025 0.025 4 0 "[ . 1 .]" 3
24 1 29 ASP O 1 33 ALA N 3.000 . 3.000 2.929 2.780 3.001 0.001 5 0 "[ . 1 .]" 3
25 1 30 TYR O 1 34 LEU H 2.000 . 2.000 2.007 1.851 2.071 0.071 14 0 "[ . 1 .]" 3
26 1 30 TYR O 1 34 LEU N 3.000 . 3.000 2.905 2.785 2.977 . 0 0 "[ . 1 .]" 3
27 1 31 HIS O 1 35 GLU H 2.000 . 2.000 1.827 1.760 2.029 0.040 13 0 "[ . 1 .]" 3
28 1 31 HIS O 1 35 GLU N 3.000 . 3.000 2.743 2.674 2.941 . 0 0 "[ . 1 .]" 3
29 1 32 PHE O 1 36 LEU H 2.000 . 2.000 2.083 2.032 2.145 0.145 13 0 "[ . 1 .]" 3
30 1 32 PHE O 1 36 LEU N 3.000 . 3.000 2.775 2.709 2.844 . 0 0 "[ . 1 .]" 3
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 2:59:51 AM GMT (wattos1)