NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
427928 |
2hug   |
7241 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2hug
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 442
_Distance_constraint_stats_list.Viol_count 1356
_Distance_constraint_stats_list.Viol_total 2618.140
_Distance_constraint_stats_list.Viol_max 0.998
_Distance_constraint_stats_list.Viol_rms 0.0566
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.0965
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 1.353 0.174 9 0 "[ . 1 . 2]"
1 3 GLN 1.194 0.054 17 0 "[ . 1 . 2]"
1 4 VAL 5.714 0.998 20 3 "[ .* 1 .- +]"
1 5 PHE 3.314 0.998 20 3 "[ .* 1 .- +]"
1 6 GLU 2.656 0.129 10 0 "[ . 1 . 2]"
1 7 TYR 2.000 0.248 1 0 "[ . 1 . 2]"
1 8 ALA 0.147 0.034 11 0 "[ . 1 . 2]"
1 9 GLU 7.590 0.256 9 0 "[ . 1 . 2]"
1 10 VAL 9.529 0.324 20 0 "[ . 1 . 2]"
1 11 ASP 6.292 0.784 1 8 "[+* .* * 1 * *. * -]"
1 12 GLU 14.817 0.901 3 7 "[ +*. ** 1- * . *]"
1 13 ILE 5.003 0.229 5 0 "[ . 1 . 2]"
1 14 VAL 1.344 0.134 4 0 "[ . 1 . 2]"
1 15 GLU 1.349 0.134 4 0 "[ . 1 . 2]"
1 16 LYS 3.062 0.163 11 0 "[ . 1 . 2]"
1 17 ARG 1.313 0.129 10 0 "[ . 1 . 2]"
1 18 GLY 1.520 0.073 11 0 "[ . 1 . 2]"
1 19 LYS 14.112 0.505 20 1 "[ . 1 . +]"
1 20 GLY 7.159 0.171 3 0 "[ . 1 . 2]"
1 21 LYS 4.366 0.219 20 0 "[ . 1 . 2]"
1 22 ASP 8.445 0.505 20 1 "[ . 1 . +]"
1 23 VAL 11.457 0.243 8 0 "[ . 1 . 2]"
1 24 GLU 2.280 0.361 15 0 "[ . 1 . 2]"
1 25 TYR 10.935 0.293 18 0 "[ . 1 . 2]"
1 26 LEU 3.133 0.237 19 0 "[ . 1 . 2]"
1 27 VAL 5.047 0.324 20 0 "[ . 1 . 2]"
1 28 ARG 15.192 0.901 3 7 "[ +*. ** 1- * . *]"
1 29 TRP 4.929 0.784 1 5 "[+* . 1 *. * -]"
1 30 LYS 11.969 0.640 8 3 "[ .* + 1 - . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 1.127 0.076 7 0 "[ . 1 . 2]"
1 33 GLY 0.021 0.007 19 0 "[ . 1 . 2]"
1 34 ASP 4.151 0.487 20 0 "[ . 1 . 2]"
1 35 CYS 6.273 0.487 20 0 "[ . 1 . 2]"
1 36 GLU 0.363 0.099 6 0 "[ . 1 . 2]"
1 37 TRP 1.916 0.188 5 0 "[ . 1 . 2]"
1 38 VAL 0.880 0.053 12 0 "[ . 1 . 2]"
1 39 LYS 3.981 0.293 18 0 "[ . 1 . 2]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 VAL 0.047 0.041 6 0 "[ . 1 . 2]"
1 42 HIS 4.231 0.186 6 0 "[ . 1 . 2]"
1 43 VAL 8.495 0.258 4 0 "[ . 1 . 2]"
1 44 ALA 3.004 0.125 19 0 "[ . 1 . 2]"
1 45 GLU 2.440 0.125 19 0 "[ . 1 . 2]"
1 46 ASP 4.882 0.258 4 0 "[ . 1 . 2]"
1 47 VAL 1.007 0.088 17 0 "[ . 1 . 2]"
1 48 ALA 6.902 0.236 17 0 "[ . 1 . 2]"
1 49 LYS 0.043 0.015 18 0 "[ . 1 . 2]"
1 50 ASP 0.867 0.075 17 0 "[ . 1 . 2]"
1 51 TYR 8.038 0.643 16 4 "[ -* * .+ 2]"
1 52 GLU 5.277 0.701 19 1 "[ . 1 . +2]"
1 53 ASP 3.662 0.701 19 5 "[ -* * .* +2]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 GLU 0.702 0.085 6 0 "[ . 1 . 2]"
1 57 TYR 0.648 0.085 6 0 "[ . 1 . 2]"
2 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 LYS 0.555 0.096 20 0 "[ . 1 . 2]"
2 10 ARG 1.182 0.063 14 0 "[ . 1 . 2]"
2 11 LYS 0.382 0.096 20 0 "[ . 1 . 2]"
2 12 ALA 0.729 0.063 14 0 "[ . 1 . 2]"
2 13 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 24 GLU H 1 25 TYR H 3.600 . 5.300 4.128 3.866 4.431 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER H 1 3 GLN H 1.800 . 2.200 1.943 1.752 2.217 0.017 20 0 "[ . 1 . 2]" 1
3 1 4 VAL H 1 18 GLY H 3.500 . 6.000 5.999 5.820 6.024 0.024 15 0 "[ . 1 . 2]" 1
4 1 56 GLU H 1 57 TYR H 3.500 . 3.800 3.534 3.371 3.638 . 0 0 "[ . 1 . 2]" 1
5 1 52 GLU H 1 53 ASP H 2.700 . 3.400 2.410 2.283 2.686 . 0 0 "[ . 1 . 2]" 1
6 1 20 GLY H 1 21 LYS H 1.800 . 2.200 1.974 1.784 2.096 0.016 20 0 "[ . 1 . 2]" 1
7 2 10 ARG HG2 2 12 ALA H 3.700 . 5.100 4.554 3.551 5.144 0.044 13 0 "[ . 1 . 2]" 1
8 1 13 ILE H 1 13 ILE HB 3.200 . 4.400 3.908 3.862 3.962 . 0 0 "[ . 1 . 2]" 1
9 1 14 VAL H 1 15 GLU HA 3.100 . 4.500 4.491 4.403 4.584 0.084 6 0 "[ . 1 . 2]" 1
10 1 17 ARG H 1 17 ARG HA 2.900 . 4.000 2.892 2.881 2.905 . 0 0 "[ . 1 . 2]" 1
11 1 17 ARG H 1 17 ARG QB 3.400 . 3.400 2.874 2.751 3.234 . 0 0 "[ . 1 . 2]" 1
12 1 20 GLY HA3 1 21 LYS H 1.900 . 2.500 2.631 2.561 2.671 0.171 3 0 "[ . 1 . 2]" 1
13 1 22 ASP H 1 22 ASP HB2 2.000 . 2.500 2.546 2.480 2.680 0.180 20 0 "[ . 1 . 2]" 1
14 1 30 LYS H 1 30 LYS HA 2.900 . 3.900 2.627 2.608 2.642 . 0 0 "[ . 1 . 2]" 1
15 1 30 LYS H 1 30 LYS HB3 2.400 . 3.100 2.845 2.284 3.002 . 0 0 "[ . 1 . 2]" 1
16 1 11 ASP H 1 30 LYS H 3.100 . 4.300 3.137 2.914 3.399 . 0 0 "[ . 1 . 2]" 1
17 1 29 TRP QB 1 30 LYS H . . 4.600 3.934 3.795 3.970 . 0 0 "[ . 1 . 2]" 1
18 1 30 LYS HB3 1 31 ASP H 4.500 . 4.800 2.792 2.626 3.828 . 0 0 "[ . 1 . 2]" 1
19 1 32 GLY HA2 1 33 GLY H 3.500 . 3.800 2.856 2.575 3.061 . 0 0 "[ . 1 . 2]" 1
20 1 24 GLU HA 1 40 GLY H 3.300 . 3.600 3.130 2.827 3.450 . 0 0 "[ . 1 . 2]" 1
21 1 42 HIS H 1 43 VAL H 2.700 . 3.800 3.818 3.805 3.835 0.035 19 0 "[ . 1 . 2]" 1
22 1 42 HIS HA 1 44 ALA H 3.600 . 5.000 4.582 4.431 4.700 . 0 0 "[ . 1 . 2]" 1
23 1 45 GLU H 1 45 GLU HA 2.500 . 3.100 2.735 2.710 2.751 . 0 0 "[ . 1 . 2]" 1
24 1 45 GLU H 2 12 ALA MB 3.400 . 6.000 5.302 4.254 5.564 . 0 0 "[ . 1 . 2]" 1
25 1 46 ASP H 1 46 ASP HA 2.600 . 3.300 2.855 2.832 2.897 . 0 0 "[ . 1 . 2]" 1
26 1 45 GLU HA 1 46 ASP H 3.100 . 4.300 3.451 3.444 3.464 . 0 0 "[ . 1 . 2]" 1
27 1 50 ASP H 1 50 ASP HA 2.700 . 3.300 2.906 2.879 2.913 . 0 0 "[ . 1 . 2]" 1
28 1 52 GLU H 1 52 GLU HG2 2.400 . 3.000 2.207 1.948 3.367 0.367 19 0 "[ . 1 . 2]" 1
29 1 11 ASP H 1 29 TRP HA 4.000 . 5.500 4.086 3.783 4.250 . 0 0 "[ . 1 . 2]" 1
30 1 18 GLY H 1 19 LYS H 3.700 3.300 5.200 3.942 3.863 4.029 . 0 0 "[ . 1 . 2]" 1
31 1 21 LYS H 1 22 ASP H . . 2.200 1.886 1.858 1.916 . 0 0 "[ . 1 . 2]" 1
32 1 25 TYR H 1 40 GLY H 4.900 . 5.800 5.012 4.473 5.315 . 0 0 "[ . 1 . 2]" 1
33 1 25 TYR H 1 38 VAL H 3.400 . 4.300 3.279 2.886 3.521 . 0 0 "[ . 1 . 2]" 1
34 1 27 VAL H 1 37 TRP HA 3.900 . 5.000 3.455 3.267 3.638 . 0 0 "[ . 1 . 2]" 1
35 1 38 VAL H 1 39 LYS H 4.700 . 5.000 4.583 4.573 4.599 . 0 0 "[ . 1 . 2]" 1
36 1 54 GLY H 1 55 LEU H 2.600 . 3.400 2.622 2.314 2.960 . 0 0 "[ . 1 . 2]" 1
37 1 26 LEU HG 1 27 VAL H 2.200 . 2.800 1.874 1.832 1.917 . 0 0 "[ . 1 . 2]" 1
38 1 17 ARG H 1 25 TYR HA 4.000 . 5.800 5.048 4.637 5.288 . 0 0 "[ . 1 . 2]" 1
39 1 28 ARG H 1 29 TRP QB 5.400 . 6.000 5.399 5.155 5.658 . 0 0 "[ . 1 . 2]" 1
40 1 12 GLU H 1 28 ARG H 2.700 . 3.400 2.363 2.213 2.529 . 0 0 "[ . 1 . 2]" 1
41 1 26 LEU HA 1 38 VAL H 3.400 . 4.500 2.810 2.617 2.996 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLN H 1 3 GLN QB 2.000 . 2.400 2.362 2.249 2.432 0.032 1 0 "[ . 1 . 2]" 1
43 1 3 GLN H 1 4 VAL H 4.100 . 4.500 4.510 4.237 4.550 0.050 12 0 "[ . 1 . 2]" 1
44 1 4 VAL H 1 4 VAL HB 2.500 . 3.000 2.797 2.667 3.013 0.013 8 0 "[ . 1 . 2]" 1
45 1 22 ASP HA 1 23 VAL H 2.500 . 2.900 3.117 3.086 3.143 0.243 8 0 "[ . 1 . 2]" 1
46 1 10 VAL HA 1 12 GLU H 4.600 . 5.000 5.259 5.195 5.285 0.285 15 0 "[ . 1 . 2]" 1
47 1 10 VAL H 1 10 VAL HB 2.100 . 2.600 2.513 2.422 2.652 0.052 5 0 "[ . 1 . 2]" 1
48 2 10 ARG H 2 10 ARG HG3 3.200 . 3.900 3.134 2.291 3.575 . 0 0 "[ . 1 . 2]" 1
49 2 10 ARG HG3 2 11 LYS H 3.100 . 3.300 2.451 1.960 2.914 . 0 0 "[ . 1 . 2]" 1
50 2 10 ARG H 2 10 ARG HG2 2.800 . 2.900 2.233 2.021 2.534 . 0 0 "[ . 1 . 2]" 1
51 2 10 ARG HG2 2 11 LYS H 3.100 . 3.400 2.975 2.338 3.437 0.037 20 0 "[ . 1 . 2]" 1
52 1 10 VAL H 1 12 GLU H 4.200 . 5.000 3.456 3.306 3.600 . 0 0 "[ . 1 . 2]" 1
53 1 14 VAL HB 1 15 GLU H 2.600 . 3.300 2.377 2.135 3.434 0.134 4 0 "[ . 1 . 2]" 1
54 1 15 GLU HA 1 16 LYS H 2.200 . 2.700 2.237 2.212 2.269 . 0 0 "[ . 1 . 2]" 1
55 1 15 GLU H 1 15 GLU HA 2.900 . 3.800 2.928 2.916 2.949 . 0 0 "[ . 1 . 2]" 1
56 1 15 GLU H 1 26 LEU H 3.000 . 3.600 3.105 2.732 3.662 0.062 4 0 "[ . 1 . 2]" 1
57 1 16 LYS HA 1 17 ARG H 2.300 . 2.800 2.331 2.271 2.441 . 0 0 "[ . 1 . 2]" 1
58 1 16 LYS H 1 17 ARG QB . . 4.300 3.819 3.535 4.189 . 0 0 "[ . 1 . 2]" 1
59 1 17 ARG HA 1 18 GLY H 2.300 . 2.500 2.302 2.275 2.351 . 0 0 "[ . 1 . 2]" 1
60 1 17 ARG H 1 23 VAL HB 4.200 . 6.000 4.322 4.227 4.358 . 0 0 "[ . 1 . 2]" 1
61 1 17 ARG QB 1 18 GLY H 3.500 . 5.000 3.935 3.722 4.074 . 0 0 "[ . 1 . 2]" 1
62 1 18 GLY H 1 18 GLY HA2 2.500 . 3.000 2.910 2.904 2.915 . 0 0 "[ . 1 . 2]" 1
63 1 18 GLY H 1 18 GLY HA3 2.200 . 2.600 2.662 2.641 2.673 0.073 11 0 "[ . 1 . 2]" 1
64 1 18 GLY HA2 1 19 LYS H 2.800 . 3.800 3.073 3.011 3.139 . 0 0 "[ . 1 . 2]" 1
65 1 18 GLY HA3 1 19 LYS H 1.800 . 2.200 2.081 2.061 2.111 . 0 0 "[ . 1 . 2]" 1
66 1 19 LYS H 1 19 LYS HA 2.400 . 3.100 2.931 2.924 2.941 . 0 0 "[ . 1 . 2]" 1
67 1 19 LYS HA 1 20 GLY H 2.200 . 4.300 3.346 3.261 3.441 . 0 0 "[ . 1 . 2]" 1
68 1 19 LYS HA 1 21 LYS H 4.700 . 5.000 5.048 4.906 5.219 0.219 20 0 "[ . 1 . 2]" 1
69 1 19 LYS HA 1 23 VAL H 4.500 . 6.000 5.623 5.510 5.806 . 0 0 "[ . 1 . 2]" 1
70 1 19 LYS H 1 23 VAL HB 2.500 . 2.500 2.573 2.483 2.636 0.136 6 0 "[ . 1 . 2]" 1
71 1 20 GLY H 1 23 VAL HB 2.900 . 5.400 5.176 4.102 5.560 0.160 17 0 "[ . 1 . 2]" 1
72 1 19 LYS H 1 19 LYS HB2 2.000 . 2.200 2.347 2.275 2.400 0.200 17 0 "[ . 1 . 2]" 1
73 1 19 LYS H 1 20 GLY H 2.800 . 3.600 3.418 2.464 3.717 0.117 3 0 "[ . 1 . 2]" 1
74 1 20 GLY H 1 20 GLY HA2 2.100 . 2.800 2.902 2.883 2.918 0.118 16 0 "[ . 1 . 2]" 1
75 1 20 GLY HA2 1 21 LYS H 2.400 . 3.800 3.454 3.446 3.472 . 0 0 "[ . 1 . 2]" 1
76 1 20 GLY HA2 1 22 ASP H 3.800 . 5.000 4.575 4.525 4.662 . 0 0 "[ . 1 . 2]" 1
77 1 20 GLY H 1 20 GLY HA3 1.800 . 2.500 2.387 2.303 2.617 0.117 19 0 "[ . 1 . 2]" 1
78 1 20 GLY HA3 1 22 ASP H 3.800 . 5.600 4.240 4.100 4.305 . 0 0 "[ . 1 . 2]" 1
79 1 20 GLY H 1 22 ASP H 2.700 . 3.600 2.570 1.984 2.822 0.016 18 0 "[ . 1 . 2]" 1
80 1 20 GLY H 1 23 VAL H 4.100 . 5.500 4.542 3.459 4.958 . 0 0 "[ . 1 . 2]" 1
81 1 18 GLY HA2 1 22 ASP H 4.100 . 6.000 5.651 5.476 5.899 . 0 0 "[ . 1 . 2]" 1
82 1 22 ASP H 1 23 VAL H . 2.300 2.500 2.537 2.514 2.573 0.073 5 0 "[ . 1 . 2]" 1
83 1 22 ASP HB2 1 23 VAL H 3.500 . 4.800 4.311 4.266 4.392 . 0 0 "[ . 1 . 2]" 1
84 1 21 LYS H 1 22 ASP HB2 4.200 . 6.000 3.820 3.679 4.007 . 0 0 "[ . 1 . 2]" 1
85 1 24 GLU H 1 24 GLU HA 2.600 . 3.300 2.936 2.924 2.942 . 0 0 "[ . 1 . 2]" 1
86 1 24 GLU HA 1 25 TYR H 2.100 . 2.600 2.169 2.114 2.243 . 0 0 "[ . 1 . 2]" 1
87 1 24 GLU HA 1 39 LYS H 4.500 . 6.000 4.778 4.361 5.443 . 0 0 "[ . 1 . 2]" 1
88 1 24 GLU HA 1 41 VAL H 4.600 . 6.000 5.159 4.995 5.310 . 0 0 "[ . 1 . 2]" 1
89 1 24 GLU HA 1 42 HIS H 5.000 . 6.000 6.037 6.015 6.064 0.064 5 0 "[ . 1 . 2]" 1
90 1 21 LYS H 1 47 VAL HB 3.000 . 3.500 3.468 3.082 3.550 0.050 12 0 "[ . 1 . 2]" 1
91 1 24 GLU H 1 24 GLU HB3 3.200 . 3.300 3.216 3.028 3.661 0.361 15 0 "[ . 1 . 2]" 1
92 1 24 GLU HB3 1 25 TYR H 3.600 . 4.500 4.244 3.263 4.440 . 0 0 "[ . 1 . 2]" 1
93 1 25 TYR H 1 25 TYR HA 3.000 . 4.100 2.915 2.880 2.932 . 0 0 "[ . 1 . 2]" 1
94 1 25 TYR HA 1 26 LEU H 2.300 . 3.000 2.407 2.199 2.757 . 0 0 "[ . 1 . 2]" 1
95 1 25 TYR H 1 25 TYR HB2 2.400 . 3.100 2.329 2.130 2.636 . 0 0 "[ . 1 . 2]" 1
96 1 25 TYR H 1 26 LEU H 4.200 2.300 4.500 4.433 4.290 4.536 0.036 18 0 "[ . 1 . 2]" 1
97 1 15 GLU H 1 26 LEU HA 4.800 . 6.000 4.745 4.638 4.987 . 0 0 "[ . 1 . 2]" 1
98 1 26 LEU H 1 26 LEU HG 4.100 . 5.500 4.453 4.372 4.515 . 0 0 "[ . 1 . 2]" 1
99 1 26 LEU HG 1 36 GLU H 3.100 . 4.300 3.534 2.957 4.056 . 0 0 "[ . 1 . 2]" 1
100 1 26 LEU HG 1 37 TRP H 3.800 . 5.300 5.212 4.944 5.488 0.188 5 0 "[ . 1 . 2]" 1
101 1 27 VAL HA 1 28 ARG H 2.100 . 2.500 2.065 2.017 2.156 . 0 0 "[ . 1 . 2]" 1
102 1 27 VAL H 1 27 VAL HB 3.100 . 4.100 3.887 3.667 3.932 . 0 0 "[ . 1 . 2]" 1
103 1 11 ASP H 1 28 ARG HB2 3.800 . 5.000 4.590 4.066 5.423 0.423 3 0 "[ . 1 . 2]" 1
104 1 12 GLU H 1 28 ARG HB2 3.000 . 3.100 3.365 3.045 4.001 0.901 3 7 "[ +*. ** 1- * . *]" 1
105 1 28 ARG H 1 28 ARG HB2 2.800 . 2.800 2.591 2.356 2.760 . 0 0 "[ . 1 . 2]" 1
106 1 12 GLU H 1 30 LYS H 4.700 . 5.000 4.385 4.230 4.495 . 0 0 "[ . 1 . 2]" 1
107 1 29 TRP H 1 29 TRP HA 3.000 . 3.800 2.596 2.567 2.616 . 0 0 "[ . 1 . 2]" 1
108 1 29 TRP HA 1 30 LYS H 2.500 . 3.000 2.209 2.163 2.248 . 0 0 "[ . 1 . 2]" 1
109 1 29 TRP HA 1 31 ASP H 3.900 . 5.000 3.602 3.537 3.647 . 0 0 "[ . 1 . 2]" 1
110 1 29 TRP H 1 29 TRP QB 2.700 . 3.400 2.129 2.062 2.320 . 0 0 "[ . 1 . 2]" 1
111 1 29 TRP QB 1 31 ASP H 4.700 . 5.500 3.600 3.031 3.971 . 0 0 "[ . 1 . 2]" 1
112 1 29 TRP QB 1 32 GLY H 5.700 . 6.000 3.290 2.872 3.931 . 0 0 "[ . 1 . 2]" 1
113 1 29 TRP QB 1 33 GLY H 5.600 . 6.000 3.635 3.079 4.157 . 0 0 "[ . 1 . 2]" 1
114 1 30 LYS HA 1 31 ASP H 3.700 . 5.000 3.526 3.520 3.533 . 0 0 "[ . 1 . 2]" 1
115 1 30 LYS H 1 31 ASP H 3.300 . 3.300 3.162 3.121 3.210 . 0 0 "[ . 1 . 2]" 1
116 1 31 ASP HA 1 32 GLY H 3.300 . 4.100 2.595 2.560 2.682 . 0 0 "[ . 1 . 2]" 1
117 1 31 ASP H 1 31 ASP HB2 3.100 . 4.200 2.846 2.531 3.770 . 0 0 "[ . 1 . 2]" 1
118 1 31 ASP HB2 1 32 GLY H 5.500 . 6.000 4.462 4.326 4.654 . 0 0 "[ . 1 . 2]" 1
119 1 31 ASP H 1 32 GLY H 3.600 2.300 4.500 3.148 2.955 3.221 . 0 0 "[ . 1 . 2]" 1
120 1 32 GLY H 1 32 GLY HA3 2.900 . 3.300 2.618 2.532 2.646 . 0 0 "[ . 1 . 2]" 1
121 1 32 GLY H 1 33 GLY H 4.800 . 5.000 4.206 3.990 4.393 . 0 0 "[ . 1 . 2]" 1
122 1 34 ASP HA 1 35 CYS H 2.800 . 3.600 2.565 2.391 2.727 . 0 0 "[ . 1 . 2]" 1
123 1 34 ASP H 1 34 ASP QB 3.200 . 3.300 2.584 2.313 2.832 . 0 0 "[ . 1 . 2]" 1
124 1 33 GLY H 1 34 ASP H 3.300 . 4.500 2.046 1.993 2.295 0.007 19 0 "[ . 1 . 2]" 1
125 1 35 CYS HA 1 36 GLU H 2.600 . 3.300 2.172 2.144 2.229 . 0 0 "[ . 1 . 2]" 1
126 1 35 CYS H 1 35 CYS HB2 3.200 . 3.600 3.248 2.549 3.931 0.331 18 0 "[ . 1 . 2]" 1
127 1 35 CYS H 1 36 GLU H . . 5.000 4.232 3.869 4.460 . 0 0 "[ . 1 . 2]" 1
128 1 36 GLU HA 1 37 TRP H 2.500 . 3.300 2.517 2.186 2.745 . 0 0 "[ . 1 . 2]" 1
129 1 36 GLU H 1 36 GLU QB 2.700 . 3.600 2.594 2.364 2.814 . 0 0 "[ . 1 . 2]" 1
130 1 7 TYR HA 1 25 TYR H 5.300 . 6.000 5.025 4.396 5.743 . 0 0 "[ . 1 . 2]" 1
131 1 37 TRP H 1 37 TRP HA 3.000 . 3.900 2.924 2.891 2.945 . 0 0 "[ . 1 . 2]" 1
132 1 37 TRP HA 1 38 VAL H 2.300 . 2.900 2.246 2.194 2.298 . 0 0 "[ . 1 . 2]" 1
133 1 37 TRP H 1 37 TRP HB3 2.800 . 3.600 3.648 3.522 3.700 0.100 12 0 "[ . 1 . 2]" 1
134 1 37 TRP HB3 1 38 VAL H 4.500 . 6.000 2.799 2.668 3.009 . 0 0 "[ . 1 . 2]" 1
135 1 38 VAL HA 1 39 LYS H 2.300 . 2.700 2.376 2.294 2.413 . 0 0 "[ . 1 . 2]" 1
136 1 38 VAL H 1 38 VAL HB 2.700 . 3.600 2.482 2.268 2.666 . 0 0 "[ . 1 . 2]" 1
137 1 13 ILE HB 1 38 VAL H 2.400 . 6.000 6.033 6.018 6.053 0.053 12 0 "[ . 1 . 2]" 1
138 1 25 TYR H 1 39 LYS HA 4.400 . 5.500 5.699 5.619 5.793 0.293 18 0 "[ . 1 . 2]" 1
139 1 39 LYS HA 1 41 VAL H 4.000 . 5.000 3.728 3.354 3.848 . 0 0 "[ . 1 . 2]" 1
140 1 42 HIS H 1 43 VAL HA 4.300 . 5.600 5.050 4.999 5.116 . 0 0 "[ . 1 . 2]" 1
141 1 39 LYS H 1 39 LYS HB2 2.100 . 2.700 2.586 2.338 2.707 0.007 1 0 "[ . 1 . 2]" 1
142 1 39 LYS HB2 1 41 VAL H 4.300 . 6.000 4.656 4.550 4.771 . 0 0 "[ . 1 . 2]" 1
143 1 40 GLY H 1 41 VAL H 3.000 . 3.900 3.105 2.736 3.252 . 0 0 "[ . 1 . 2]" 1
144 1 41 VAL H 1 41 VAL HA 2.600 . 3.500 2.947 2.936 2.953 . 0 0 "[ . 1 . 2]" 1
145 1 41 VAL HA 1 42 HIS H 2.900 . 3.600 3.249 3.129 3.318 . 0 0 "[ . 1 . 2]" 1
146 1 41 VAL H 1 41 VAL HB 2.700 . 3.100 2.904 2.794 3.025 . 0 0 "[ . 1 . 2]" 1
147 1 41 VAL HB 1 42 HIS H 3.300 . 4.500 3.655 3.460 3.852 . 0 0 "[ . 1 . 2]" 1
148 1 41 VAL H 1 42 HIS H 2.200 . 2.800 2.094 1.959 2.216 . 0 0 "[ . 1 . 2]" 1
149 1 42 HIS H 1 42 HIS HA 2.600 . 3.400 2.847 2.804 2.870 . 0 0 "[ . 1 . 2]" 1
150 1 42 HIS HA 1 43 VAL H 2.500 . 3.000 2.196 2.122 2.260 . 0 0 "[ . 1 . 2]" 1
151 1 42 HIS H 1 42 HIS HB2 2.000 . 2.500 2.126 2.033 2.380 . 0 0 "[ . 1 . 2]" 1
152 1 42 HIS HB2 1 43 VAL H 4.100 . 6.000 4.555 4.454 4.578 . 0 0 "[ . 1 . 2]" 1
153 1 43 VAL H 1 43 VAL HA 2.600 . 3.400 2.767 2.755 2.780 . 0 0 "[ . 1 . 2]" 1
154 1 43 VAL HA 1 44 ALA H 2.100 . 2.400 2.379 2.309 2.452 0.052 12 0 "[ . 1 . 2]" 1
155 1 43 VAL H 1 43 VAL HB 2.500 . 2.800 2.572 2.506 2.649 . 0 0 "[ . 1 . 2]" 1
156 1 43 VAL HB 1 44 ALA H 4.100 . 4.500 4.496 4.432 4.579 0.079 5 0 "[ . 1 . 2]" 1
157 1 43 VAL H 1 44 ALA H 3.900 . 4.500 3.879 3.791 3.940 . 0 0 "[ . 1 . 2]" 1
158 1 44 ALA H 1 44 ALA HA 2.600 . 3.500 2.906 2.899 2.912 . 0 0 "[ . 1 . 2]" 1
159 1 44 ALA HA 1 45 GLU H 2.000 . 2.500 2.606 2.561 2.625 0.125 19 0 "[ . 1 . 2]" 1
160 1 44 ALA H 2 12 ALA MB 3.100 . 6.000 5.174 4.386 5.411 . 0 0 "[ . 1 . 2]" 1
161 1 47 VAL H 2 12 ALA MB 3.100 . 4.100 3.295 2.213 3.932 . 0 0 "[ . 1 . 2]" 1
162 1 45 GLU HA 1 48 ALA H 3.000 . 4.100 3.490 3.377 3.687 . 0 0 "[ . 1 . 2]" 1
163 1 46 ASP HA 1 47 VAL H 3.400 . 4.300 3.548 3.525 3.564 . 0 0 "[ . 1 . 2]" 1
164 1 48 ALA H 1 51 TYR HA 4.500 . 6.000 6.169 6.067 6.200 0.200 7 0 "[ . 1 . 2]" 1
165 1 46 ASP HA 1 49 LYS H 3.300 . 4.500 3.582 3.435 3.689 . 0 0 "[ . 1 . 2]" 1
166 1 50 ASP H 1 51 TYR HA 4.900 . 6.000 4.800 4.778 4.866 . 0 0 "[ . 1 . 2]" 1
167 1 47 VAL H 1 50 ASP QB 3.800 . 5.400 4.627 4.277 5.037 . 0 0 "[ . 1 . 2]" 1
168 1 46 ASP H 1 47 VAL H 2.500 . 2.900 2.599 2.438 2.687 . 0 0 "[ . 1 . 2]" 1
169 1 46 ASP H 1 48 ALA H 3.900 . 5.000 3.951 3.654 4.074 . 0 0 "[ . 1 . 2]" 1
170 1 47 VAL HA 1 50 ASP H 3.700 . 4.700 3.859 3.715 4.554 . 0 0 "[ . 1 . 2]" 1
171 1 47 VAL H 1 47 VAL HB 2.200 . 2.600 2.577 2.494 2.638 0.038 19 0 "[ . 1 . 2]" 1
172 1 47 VAL HB 1 48 ALA H 2.400 . 2.800 2.597 2.393 2.854 0.054 17 0 "[ . 1 . 2]" 1
173 1 48 ALA H 1 48 ALA HA 2.800 . 3.600 2.834 2.794 2.916 . 0 0 "[ . 1 . 2]" 1
174 1 48 ALA HA 1 49 LYS H 3.500 . 4.700 3.571 3.550 3.600 . 0 0 "[ . 1 . 2]" 1
175 1 48 ALA HA 1 51 TYR H 3.500 . 5.000 3.053 2.941 3.209 . 0 0 "[ . 1 . 2]" 1
176 1 48 ALA H 1 49 LYS H 2.600 . 3.300 2.674 2.447 2.795 . 0 0 "[ . 1 . 2]" 1
177 1 48 ALA H 1 50 ASP H 3.300 . 4.500 3.611 3.329 3.820 . 0 0 "[ . 1 . 2]" 1
178 1 49 LYS H 1 49 LYS HA 2.400 . 3.100 2.793 2.770 2.816 . 0 0 "[ . 1 . 2]" 1
179 1 49 LYS HA 1 50 ASP H 3.200 . 4.300 3.473 3.453 3.520 . 0 0 "[ . 1 . 2]" 1
180 1 49 LYS HA 1 53 ASP H 3.300 . 4.500 3.150 3.048 3.365 . 0 0 "[ . 1 . 2]" 1
181 1 49 LYS H 1 50 ASP H 2.500 . 3.100 2.619 2.557 2.794 . 0 0 "[ . 1 . 2]" 1
182 1 50 ASP HA 1 51 TYR H 3.500 . 4.500 3.431 3.363 3.478 . 0 0 "[ . 1 . 2]" 1
183 1 50 ASP H 1 50 ASP QB 2.700 . 3.400 2.356 2.211 2.492 . 0 0 "[ . 1 . 2]" 1
184 1 50 ASP QB 1 51 TYR H 3.900 . 4.500 3.247 2.920 3.726 . 0 0 "[ . 1 . 2]" 1
185 1 50 ASP H 1 51 TYR H 2.500 . 3.100 2.237 2.187 2.297 . 0 0 "[ . 1 . 2]" 1
186 1 50 ASP H 1 52 GLU H . . 4.500 4.505 4.395 4.575 0.075 17 0 "[ . 1 . 2]" 1
187 1 51 TYR H 1 51 TYR HA 2.600 . 3.400 2.813 2.761 2.840 . 0 0 "[ . 1 . 2]" 1
188 1 51 TYR HA 1 52 GLU H 3.500 . 4.800 3.513 3.488 3.529 . 0 0 "[ . 1 . 2]" 1
189 1 51 TYR H 1 51 TYR QB 2.300 . 2.800 2.137 1.929 2.168 . 0 0 "[ . 1 . 2]" 1
190 1 51 TYR QB 1 52 GLU H 2.800 . 3.800 2.188 1.914 2.301 0.086 17 0 "[ . 1 . 2]" 1
191 1 51 TYR H 1 52 GLU H 2.800 . 3.600 2.705 2.559 2.843 . 0 0 "[ . 1 . 2]" 1
192 1 52 GLU HA 1 53 ASP H 3.200 . 4.300 3.533 3.512 3.545 . 0 0 "[ . 1 . 2]" 1
193 1 52 GLU H 1 52 GLU HB2 . . 3.500 3.587 2.568 3.671 0.171 9 0 "[ . 1 . 2]" 1
194 1 52 GLU H 1 53 ASP HB2 3.700 . 5.400 4.464 4.169 5.211 . 0 0 "[ . 1 . 2]" 1
195 1 53 ASP H 1 53 ASP HA 2.700 . 3.600 2.869 2.778 2.900 . 0 0 "[ . 1 . 2]" 1
196 1 53 ASP HA 1 54 GLY H 3.300 . 4.700 3.458 3.371 3.553 . 0 0 "[ . 1 . 2]" 1
197 1 53 ASP HA 1 55 LEU H 4.000 . 5.000 4.401 4.113 4.966 . 0 0 "[ . 1 . 2]" 1
198 1 53 ASP H 1 53 ASP HB2 2.100 . 2.700 2.278 2.056 2.875 0.175 16 0 "[ . 1 . 2]" 1
199 1 50 ASP QB 1 54 GLY H 4.500 . 6.000 4.476 4.086 4.738 . 0 0 "[ . 1 . 2]" 1
200 1 53 ASP H 1 54 GLY H 2.400 . 3.100 2.457 2.326 2.775 . 0 0 "[ . 1 . 2]" 1
201 1 54 GLY H 1 54 GLY HA2 2.800 . 3.600 2.844 2.756 2.914 . 0 0 "[ . 1 . 2]" 1
202 1 54 GLY HA2 1 55 LEU H 3.700 . 5.400 3.538 3.492 3.569 . 0 0 "[ . 1 . 2]" 1
203 1 54 GLY H 1 54 GLY HA3 2.300 . 2.800 2.311 2.299 2.347 . 0 0 "[ . 1 . 2]" 1
204 1 54 GLY HA3 1 55 LEU H 2.700 . 3.300 2.795 2.634 2.965 . 0 0 "[ . 1 . 2]" 1
205 1 55 LEU H 1 55 LEU HA 2.800 . 3.800 2.874 2.819 2.900 . 0 0 "[ . 1 . 2]" 1
206 1 55 LEU H 1 55 LEU QB 2.200 . 2.800 2.312 2.231 2.489 . 0 0 "[ . 1 . 2]" 1
207 1 55 LEU H 1 56 GLU H 2.800 . 3.500 2.725 2.481 3.008 . 0 0 "[ . 1 . 2]" 1
208 1 56 GLU H 1 56 GLU QB 2.500 . 3.100 2.446 2.310 2.775 . 0 0 "[ . 1 . 2]" 1
209 1 56 GLU QB 1 57 TYR H 4.000 . 4.500 3.902 3.881 3.990 . 0 0 "[ . 1 . 2]" 1
210 1 56 GLU H 1 56 GLU HG2 . . 3.900 3.090 1.977 3.965 0.065 16 0 "[ . 1 . 2]" 1
211 1 56 GLU HG2 1 57 TYR H 2.900 . 6.000 5.077 4.841 5.975 . 0 0 "[ . 1 . 2]" 1
212 1 57 TYR H 1 57 TYR HA 3.000 . 3.800 2.889 2.855 2.910 . 0 0 "[ . 1 . 2]" 1
213 1 57 TYR H 1 57 TYR HB2 2.800 . 3.600 2.698 2.565 2.807 . 0 0 "[ . 1 . 2]" 1
214 1 36 GLU HA 1 37 TRP HA 3.900 . 5.800 4.375 4.327 4.427 . 0 0 "[ . 1 . 2]" 1
215 1 3 GLN HA 1 4 VAL HA 4.200 . 6.000 4.348 4.323 4.391 . 0 0 "[ . 1 . 2]" 1
216 1 44 ALA HA 2 12 ALA MB 2.600 . 3.500 3.261 2.200 3.439 . 0 0 "[ . 1 . 2]" 1
217 1 49 LYS HA 1 53 ASP HB2 2.900 . 3.900 2.383 1.985 3.383 0.015 18 0 "[ . 1 . 2]" 1
218 2 10 ARG HA 2 10 ARG HG3 3.700 . 5.300 3.681 3.552 3.751 . 0 0 "[ . 1 . 2]" 1
219 2 10 ARG HA 2 10 ARG HG2 . . 3.800 3.799 3.726 3.861 0.061 20 0 "[ . 1 . 2]" 1
220 1 16 LYS HA 1 25 TYR HA 2.800 . 3.400 3.537 3.458 3.563 0.163 11 0 "[ . 1 . 2]" 1
221 1 16 LYS HA 1 17 ARG QB 5.100 . 6.000 4.474 4.286 4.689 . 0 0 "[ . 1 . 2]" 1
222 1 18 GLY HA3 1 23 VAL HA 2.400 . 2.900 1.903 1.860 2.050 . 0 0 "[ . 1 . 2]" 1
223 1 22 ASP HA 1 22 ASP HB2 2.300 . 2.900 2.548 2.476 2.583 . 0 0 "[ . 1 . 2]" 1
224 1 7 TYR QB 1 25 TYR HA 4.400 . 6.000 5.423 5.226 5.765 . 0 0 "[ . 1 . 2]" 1
225 1 28 ARG HA 1 28 ARG HB2 3.000 . 3.300 2.853 2.574 3.014 . 0 0 "[ . 1 . 2]" 1
226 1 28 ARG HA 1 29 TRP QB 4.900 . 6.000 3.938 3.886 4.009 . 0 0 "[ . 1 . 2]" 1
227 1 34 ASP HA 1 35 CYS HB2 4.000 . 5.200 5.074 4.227 5.687 0.487 20 0 "[ . 1 . 2]" 1
228 1 11 ASP HB2 1 30 LYS HA 1.900 . 2.300 2.181 1.927 2.940 0.640 8 3 "[ .* + 1 - . 2]" 1
229 1 48 ALA HA 1 51 TYR QB 2.500 . 3.100 1.894 1.764 1.914 0.236 17 0 "[ . 1 . 2]" 1
230 1 52 GLU HA 1 55 LEU QB 3.200 . 3.900 3.736 3.303 3.883 . 0 0 "[ . 1 . 2]" 1
231 1 25 TYR H 1 38 VAL HB 2.000 . 2.300 1.916 1.798 2.179 . 0 0 "[ . 1 . 2]" 1
232 1 10 VAL HB 1 30 LYS H 2.300 . 2.800 1.838 1.794 1.869 0.106 2 0 "[ . 1 . 2]" 1
233 2 12 ALA MB 2 13 ASP H 3.600 . 5.200 3.027 2.711 3.709 . 0 0 "[ . 1 . 2]" 1
234 1 4 VAL H 1 4 VAL HA 2.600 . 3.300 2.909 2.899 2.922 . 0 0 "[ . 1 . 2]" 1
235 1 7 TYR QB 1 13 ILE H 4.600 . 6.000 5.452 5.209 5.633 . 0 0 "[ . 1 . 2]" 1
236 1 5 PHE HB3 1 19 LYS H 4.300 . 6.000 4.243 3.479 4.783 . 0 0 "[ . 1 . 2]" 1
237 2 12 ALA H 2 12 ALA MB 2.300 . 2.600 2.251 2.188 2.360 . 0 0 "[ . 1 . 2]" 1
238 2 10 ARG HG3 2 12 ALA H 3.000 . 3.800 3.247 1.956 3.832 0.044 14 0 "[ . 1 . 2]" 1
239 1 16 LYS HA 1 25 TYR H 3.600 . 5.200 5.202 5.119 5.247 0.047 15 0 "[ . 1 . 2]" 1
240 1 25 TYR HB2 1 38 VAL HA 4.900 . 6.000 5.785 5.298 6.025 0.025 20 0 "[ . 1 . 2]" 1
241 1 23 VAL HA 1 23 VAL HB 2.200 . 2.400 2.481 2.433 2.530 0.130 1 0 "[ . 1 . 2]" 1
242 1 19 LYS HB2 1 45 GLU HA 3.300 . 4.600 4.516 4.156 4.654 0.054 16 0 "[ . 1 . 2]" 1
243 1 47 VAL HB 1 48 ALA HA 3.200 . 4.300 4.298 4.236 4.365 0.065 17 0 "[ . 1 . 2]" 1
244 1 19 LYS HA 1 23 VAL HB 3.200 . 6.000 4.878 4.721 5.150 . 0 0 "[ . 1 . 2]" 1
245 1 19 LYS HA 1 19 LYS HB2 2.500 . 2.800 2.991 2.964 3.002 0.202 3 0 "[ . 1 . 2]" 1
246 1 2 SER HA 1 56 GLU QB 4.800 . 6.000 5.667 5.350 5.803 . 0 0 "[ . 1 . 2]" 1
247 1 36 GLU QB 1 38 VAL HA 3.800 . 6.000 5.223 4.989 5.594 . 0 0 "[ . 1 . 2]" 1
248 1 2 SER HA 1 3 GLN H 3.700 2.800 4.500 3.503 3.409 3.564 . 0 0 "[ . 1 . 2]" 1
249 1 22 ASP H 1 22 ASP HA 2.600 . 2.800 2.857 2.846 2.863 0.063 6 0 "[ . 1 . 2]" 1
250 2 13 ASP H 2 14 SER HA 3.600 . 5.200 4.639 4.237 5.083 . 0 0 "[ . 1 . 2]" 1
251 1 28 ARG HA 1 29 TRP H 2.100 . 2.400 2.280 2.224 2.352 . 0 0 "[ . 1 . 2]" 1
252 1 28 ARG HA 1 36 GLU H 3.300 . 4.300 4.183 3.689 4.329 0.029 3 0 "[ . 1 . 2]" 1
253 1 4 VAL HA 1 5 PHE H 2.800 . 3.500 2.801 2.421 3.563 0.063 20 0 "[ . 1 . 2]" 1
254 1 9 GLU HA 1 30 LYS H 4.300 . 6.000 6.094 6.071 6.112 0.112 2 0 "[ . 1 . 2]" 1
255 1 3 GLN HA 1 52 GLU H 3.700 . 6.000 5.936 5.685 6.054 0.054 17 0 "[ . 1 . 2]" 1
256 1 13 ILE HA 1 28 ARG H 3.600 . 4.000 3.966 3.760 4.090 0.090 16 0 "[ . 1 . 2]" 1
257 1 15 GLU HA 1 17 ARG H 4.500 . 6.000 5.359 5.084 5.531 . 0 0 "[ . 1 . 2]" 1
258 1 25 TYR H 1 38 VAL HA 4.400 . 5.600 4.727 4.590 4.803 . 0 0 "[ . 1 . 2]" 1
259 1 2 SER HA 1 55 LEU QB 3.400 . 4.800 3.716 2.882 4.677 . 0 0 "[ . 1 . 2]" 1
260 2 10 ARG HG3 2 12 ALA HA 2.900 . 3.900 3.887 3.722 3.963 0.063 14 0 "[ . 1 . 2]" 1
261 2 10 ARG HG2 2 12 ALA HA 2.900 . 6.000 5.475 5.142 5.726 . 0 0 "[ . 1 . 2]" 1
262 1 50 ASP HA 1 57 TYR HB2 4.400 . 6.000 5.954 5.797 6.009 0.009 9 0 "[ . 1 . 2]" 1
263 1 23 VAL HA 1 25 TYR H 4.100 . 6.000 5.630 5.289 6.005 0.005 15 0 "[ . 1 . 2]" 1
264 1 56 GLU HA 1 57 TYR H . . 2.500 2.531 2.499 2.585 0.085 6 0 "[ . 1 . 2]" 1
265 1 48 ALA HA 1 52 GLU HA 5.900 . 6.000 6.029 6.011 6.046 0.046 17 0 "[ . 1 . 2]" 1
266 1 18 GLY HA3 1 23 VAL HB 2.300 . 2.900 1.961 1.863 2.100 . 0 0 "[ . 1 . 2]" 1
267 1 47 VAL HA 1 51 TYR H 3.800 . 4.300 4.065 3.911 4.388 0.088 17 0 "[ . 1 . 2]" 1
268 1 5 PHE HB3 1 18 GLY HA2 5.200 . 6.000 4.595 4.125 4.859 . 0 0 "[ . 1 . 2]" 1
269 1 7 TYR QB 1 25 TYR HB2 5.400 . 6.000 4.221 3.812 4.572 . 0 0 "[ . 1 . 2]" 1
270 1 4 VAL HB 1 48 ALA HA 4.100 . 6.000 5.572 3.946 6.021 0.021 8 0 "[ . 1 . 2]" 1
271 1 30 LYS HA 1 30 LYS HB3 2.700 . 3.300 2.974 2.539 3.025 . 0 0 "[ . 1 . 2]" 1
272 1 52 GLU HA 1 52 GLU HB2 2.900 . 3.600 2.433 2.369 3.014 . 0 0 "[ . 1 . 2]" 1
273 1 13 ILE HB 1 15 GLU H 3.500 . 4.500 3.728 3.420 3.966 . 0 0 "[ . 1 . 2]" 1
274 1 23 VAL H 1 23 VAL HB 2.200 . 2.800 2.560 2.448 2.682 . 0 0 "[ . 1 . 2]" 1
275 1 13 ILE H 1 28 ARG HB2 5.200 . 6.000 5.666 5.166 6.001 0.001 15 0 "[ . 1 . 2]" 1
276 1 47 VAL HB 1 51 TYR H 4.100 . 6.000 5.470 5.321 5.903 . 0 0 "[ . 1 . 2]" 1
277 2 9 LYS H 2 10 ARG HG3 4.200 . 6.000 5.876 5.245 6.044 0.044 7 0 "[ . 1 . 2]" 1
278 2 9 LYS HA 2 10 ARG HG3 4.700 . 6.000 5.670 4.798 6.008 0.008 1 0 "[ . 1 . 2]" 1
279 1 29 TRP HA 2 6 ALA MB 3.900 . 5.600 4.843 4.446 5.222 . 0 0 "[ . 1 . 2]" 1
280 1 19 LYS HA 1 51 TYR QB 4.300 . 6.000 5.581 5.376 5.664 . 0 0 "[ . 1 . 2]" 1
281 1 34 ASP HA 1 34 ASP QB 3.100 . 4.100 2.358 2.330 2.387 . 0 0 "[ . 1 . 2]" 1
282 1 19 LYS HA 1 22 ASP HB2 3.500 . 5.400 5.363 5.158 5.905 0.505 20 1 "[ . 1 . +]" 1
283 1 7 TYR QB 1 12 GLU HA 3.800 . 6.000 5.694 5.554 5.757 . 0 0 "[ . 1 . 2]" 1
284 1 47 VAL H 2 12 ALA H 4.300 . 6.000 5.733 4.585 6.017 0.017 15 0 "[ . 1 . 2]" 1
285 1 14 VAL H 1 14 VAL HB 3.600 . 4.500 2.960 2.864 3.927 . 0 0 "[ . 1 . 2]" 1
286 1 11 ASP HA 1 30 LYS H 4.600 . 6.000 4.272 4.033 4.425 . 0 0 "[ . 1 . 2]" 1
287 1 47 VAL H 1 47 VAL HA 2.800 . 3.400 2.806 2.777 2.835 . 0 0 "[ . 1 . 2]" 1
288 1 47 VAL H 1 48 ALA H 2.400 . 3.100 2.620 2.517 2.722 . 0 0 "[ . 1 . 2]" 1
289 1 49 LYS HA 1 52 GLU H 3.300 . 4.600 4.291 4.001 4.405 . 0 0 "[ . 1 . 2]" 1
290 1 2 SER HA 1 51 TYR HA 3.400 . 4.300 4.210 4.000 4.335 0.035 20 0 "[ . 1 . 2]" 1
291 1 20 GLY H 1 45 GLU HA 4.300 . 6.000 4.775 4.358 5.407 . 0 0 "[ . 1 . 2]" 1
292 2 2 PRO HA 2 4 GLY H 4.100 . 6.000 4.823 3.585 5.977 . 0 0 "[ . 1 . 2]" 1
293 1 23 VAL HA 1 24 GLU H 2.200 . 2.400 2.257 2.215 2.322 . 0 0 "[ . 1 . 2]" 1
294 1 4 VAL HA 1 5 PHE HB3 3.500 . 5.000 5.107 4.857 5.998 0.998 20 3 "[ .* 1 .- +]" 1
295 1 45 GLU HA 1 47 VAL HB 3.400 . 5.400 5.273 5.096 5.445 0.045 17 0 "[ . 1 . 2]" 1
296 1 23 VAL HB 1 24 GLU H 3.700 . 5.000 3.955 3.824 4.063 . 0 0 "[ . 1 . 2]" 1
297 1 10 VAL H 1 29 TRP HA 4.400 . 5.600 3.689 3.288 3.998 . 0 0 "[ . 1 . 2]" 1
298 1 8 ALA HA 1 38 VAL HB 4.200 . 6.000 5.926 5.589 6.034 0.034 11 0 "[ . 1 . 2]" 1
299 1 20 GLY H 1 44 ALA HA 3.900 . 5.800 5.376 4.836 5.841 0.041 8 0 "[ . 1 . 2]" 1
300 1 26 LEU HA 1 27 VAL H 2.300 . 3.000 2.385 2.344 2.430 . 0 0 "[ . 1 . 2]" 1
301 1 26 LEU HA 1 26 LEU HG 3.100 . 3.400 2.714 2.635 2.993 . 0 0 "[ . 1 . 2]" 1
302 1 9 GLU HA 2 6 ALA MB 2.400 . 3.100 2.541 1.979 3.040 . 0 0 "[ . 1 . 2]" 1
303 1 46 ASP HA 1 50 ASP QB 2.700 . 3.600 3.600 3.523 3.661 0.061 13 0 "[ . 1 . 2]" 1
304 1 51 TYR QB 1 53 ASP HB2 3.300 . 6.000 5.846 5.562 6.643 0.643 16 4 "[ -* * .+ 2]" 1
305 1 14 VAL H 1 15 GLU H 1.900 . 2.400 2.145 1.940 2.309 . 0 0 "[ . 1 . 2]" 1
306 1 12 GLU H 1 29 TRP H 4.200 . 5.400 5.160 4.963 5.300 . 0 0 "[ . 1 . 2]" 1
307 2 9 LYS HA 2 11 LYS HA 6.000 . 6.000 5.802 5.077 6.096 0.096 20 0 "[ . 1 . 2]" 1
308 1 24 GLU H 1 40 GLY H 3.900 . 5.800 4.937 4.768 5.418 . 0 0 "[ . 1 . 2]" 1
309 1 6 GLU H 1 24 GLU H 5.100 . 6.000 6.054 6.033 6.088 0.088 8 0 "[ . 1 . 2]" 1
310 1 9 GLU HA 1 10 VAL H 2.200 . 2.800 2.251 2.091 2.459 . 0 0 "[ . 1 . 2]" 1
311 1 11 ASP H 1 12 GLU H 2.000 . 2.500 1.882 1.826 1.927 . 0 0 "[ . 1 . 2]" 1
312 1 36 GLU H 1 37 TRP H . 2.800 4.500 4.428 4.335 4.502 0.002 1 0 "[ . 1 . 2]" 1
313 1 3 GLN HA 1 4 VAL H 2.000 . 2.500 2.200 2.152 2.235 . 0 0 "[ . 1 . 2]" 1
314 1 3 GLN QB 1 4 VAL H 3.800 . 5.400 3.076 2.778 3.931 . 0 0 "[ . 1 . 2]" 1
315 1 7 TYR H 1 7 TYR HA 3.000 . 3.800 2.888 2.873 2.906 . 0 0 "[ . 1 . 2]" 1
316 1 8 ALA H 1 9 GLU H 3.400 . 4.500 3.328 2.946 3.494 . 0 0 "[ . 1 . 2]" 1
317 1 8 ALA HA 1 9 GLU H 2.900 . 3.800 2.629 2.509 2.918 . 0 0 "[ . 1 . 2]" 1
318 1 9 GLU H 1 9 GLU HA 2.900 . 3.900 2.925 2.917 2.938 . 0 0 "[ . 1 . 2]" 1
319 1 52 GLU HG2 1 53 ASP H 2.900 . 3.900 2.327 2.022 4.601 0.701 19 1 "[ . 1 . +2]" 1
320 1 9 GLU HG2 1 10 VAL H 2.300 . 3.000 2.536 2.108 2.851 . 0 0 "[ . 1 . 2]" 1
321 1 9 GLU H 1 9 GLU HG2 4.500 . 5.200 4.118 3.619 4.398 . 0 0 "[ . 1 . 2]" 1
322 1 10 VAL HA 1 11 ASP H 3.000 . 4.000 3.445 3.357 3.498 . 0 0 "[ . 1 . 2]" 1
323 1 11 ASP H 1 11 ASP HB2 3.000 . 4.200 3.220 2.821 3.570 . 0 0 "[ . 1 . 2]" 1
324 1 11 ASP HB2 1 12 GLU H 3.700 . 5.400 3.786 2.737 4.211 . 0 0 "[ . 1 . 2]" 1
325 1 12 GLU H 1 12 GLU HA 2.800 . 3.800 2.891 2.883 2.902 . 0 0 "[ . 1 . 2]" 1
326 1 12 GLU H 1 12 GLU HB3 2.900 . 3.900 3.928 3.897 3.961 0.061 18 0 "[ . 1 . 2]" 1
327 1 13 ILE HA 1 14 VAL H 2.700 . 3.600 2.751 2.692 2.813 . 0 0 "[ . 1 . 2]" 1
328 1 14 VAL H 1 14 VAL HA 2.800 . 3.800 2.902 2.896 2.913 . 0 0 "[ . 1 . 2]" 1
329 1 19 LYS HB2 1 20 GLY H 2.300 . 3.000 2.213 1.976 2.380 . 0 0 "[ . 1 . 2]" 1
330 1 22 ASP HA 1 41 VAL H 3.400 . 4.900 3.864 3.573 4.361 . 0 0 "[ . 1 . 2]" 1
331 1 25 TYR HB2 1 26 LEU H . . 4.300 3.884 3.345 4.219 . 0 0 "[ . 1 . 2]" 1
332 1 11 ASP H 1 12 GLU HB3 4.800 . 6.000 5.781 5.720 5.837 . 0 0 "[ . 1 . 2]" 1
333 1 28 ARG H 1 29 TRP H 4.500 2.800 4.500 3.671 3.449 3.893 . 0 0 "[ . 1 . 2]" 1
334 1 29 TRP H 1 30 LYS H . . 4.000 4.011 3.980 4.034 0.034 20 0 "[ . 1 . 2]" 1
335 1 28 ARG HB2 1 30 LYS H 2.800 . 6.000 5.176 4.568 6.058 0.058 8 0 "[ . 1 . 2]" 1
336 1 34 ASP QB 1 35 CYS H 3.500 . 4.900 2.306 1.917 3.306 . 0 0 "[ . 1 . 2]" 1
337 1 36 GLU QB 1 37 TRP H 2.800 . 3.800 2.343 1.901 3.346 0.099 6 0 "[ . 1 . 2]" 1
338 1 34 ASP QB 1 36 GLU H 4.200 . 6.000 4.968 4.406 5.723 . 0 0 "[ . 1 . 2]" 1
339 1 27 VAL H 1 37 TRP H 6.000 . 6.000 4.940 4.677 5.083 . 0 0 "[ . 1 . 2]" 1
340 1 39 LYS HA 1 40 GLY H 2.300 . 3.000 2.120 2.080 2.206 . 0 0 "[ . 1 . 2]" 1
341 1 11 ASP HB2 1 29 TRP H 4.600 . 5.800 5.803 5.117 6.584 0.784 1 5 "[+* . 1 *. * -]" 1
342 1 47 VAL HA 1 48 ALA H 3.100 . 4.300 3.458 3.419 3.482 . 0 0 "[ . 1 . 2]" 1
343 1 7 TYR QB 1 9 GLU H 2.600 . 3.400 3.178 2.830 3.369 . 0 0 "[ . 1 . 2]" 1
344 1 53 ASP HB2 1 54 GLY H 4.300 . 6.000 3.435 2.938 4.437 . 0 0 "[ . 1 . 2]" 1
345 1 51 TYR HA 1 52 GLU HA 4.000 . 6.000 4.606 4.583 4.638 . 0 0 "[ . 1 . 2]" 1
346 1 2 SER HA 1 3 GLN HA 3.400 . 4.700 4.620 4.578 4.664 . 0 0 "[ . 1 . 2]" 1
347 1 56 GLU QB 1 56 GLU HG2 3.000 . 4.100 2.330 2.160 2.363 . 0 0 "[ . 1 . 2]" 1
348 1 25 TYR HA 1 38 VAL HB 4.000 . 6.000 4.260 3.801 4.592 . 0 0 "[ . 1 . 2]" 1
349 1 13 ILE HA 1 27 VAL HA 2.500 . 3.300 3.290 3.175 3.375 0.075 20 0 "[ . 1 . 2]" 1
350 1 42 HIS HA 1 43 VAL HA 3.100 . 4.300 4.456 4.419 4.486 0.186 6 0 "[ . 1 . 2]" 1
351 1 7 TYR HA 1 9 GLU HA 3.700 . 6.000 6.100 5.996 6.248 0.248 1 0 "[ . 1 . 2]" 1
352 1 8 ALA HA 1 9 GLU HA 3.800 . 5.600 4.470 4.426 4.521 . 0 0 "[ . 1 . 2]" 1
353 1 7 TYR HA 1 25 TYR HA 5.200 . 6.000 4.871 4.811 5.043 . 0 0 "[ . 1 . 2]" 1
354 1 9 GLU HA 1 9 GLU HG2 3.400 . 4.800 3.310 3.049 3.667 . 0 0 "[ . 1 . 2]" 1
355 1 17 ARG HA 1 17 ARG QB 2.900 . 3.100 2.337 2.171 2.435 . 0 0 "[ . 1 . 2]" 1
356 1 10 VAL HB 1 29 TRP HA 2.100 . 2.600 1.803 1.740 1.851 . 0 0 "[ . 1 . 2]" 1
357 1 9 GLU HG2 1 29 TRP HA 2.700 . 6.000 5.647 5.306 6.021 0.021 19 0 "[ . 1 . 2]" 1
358 1 27 VAL HA 1 27 VAL HB 2.400 . 3.100 2.153 2.123 2.219 . 0 0 "[ . 1 . 2]" 1
359 1 29 TRP HA 1 29 TRP QB 2.800 . 3.800 2.443 2.310 2.523 . 0 0 "[ . 1 . 2]" 1
360 1 36 GLU HA 1 36 GLU QB 2.600 . 3.100 2.390 2.265 2.539 . 0 0 "[ . 1 . 2]" 1
361 1 26 LEU HA 1 37 TRP HA 2.300 . 2.900 1.939 1.904 1.983 . 0 0 "[ . 1 . 2]" 1
362 1 26 LEU HG 1 37 TRP HA 4.200 . 6.000 3.770 3.509 4.169 . 0 0 "[ . 1 . 2]" 1
363 1 41 VAL HA 1 41 VAL HB 2.400 . 3.100 2.981 2.956 2.998 . 0 0 "[ . 1 . 2]" 1
364 1 42 HIS HA 1 42 HIS HB2 2.800 . 3.800 2.867 2.791 3.007 . 0 0 "[ . 1 . 2]" 1
365 1 28 ARG HB2 1 30 LYS HA 2.200 . 6.000 5.377 4.625 6.431 0.431 8 0 "[ . 1 . 2]" 1
366 1 51 TYR HA 1 51 TYR QB 2.900 . 4.000 2.495 2.482 2.512 . 0 0 "[ . 1 . 2]" 1
367 1 52 GLU HA 1 53 ASP HB2 4.800 . 6.000 5.651 5.519 5.884 . 0 0 "[ . 1 . 2]" 1
368 1 52 GLU HA 1 52 GLU HG2 4.000 . 4.700 3.704 2.622 3.819 . 0 0 "[ . 1 . 2]" 1
369 1 53 ASP HA 1 56 GLU QB 4.000 . 5.500 4.041 3.262 5.179 . 0 0 "[ . 1 . 2]" 1
370 1 10 VAL HB 1 29 TRP H 2.900 . 4.000 3.937 3.694 4.121 0.121 16 0 "[ . 1 . 2]" 1
371 1 26 LEU H 1 38 VAL HB 3.200 . 6.000 4.944 4.153 5.418 . 0 0 "[ . 1 . 2]" 1
372 1 26 LEU H 1 27 VAL HB 3.600 . 6.000 6.106 5.885 6.237 0.237 19 0 "[ . 1 . 2]" 1
373 1 46 ASP H 1 47 VAL HB 3.500 . 5.000 4.807 4.660 4.899 . 0 0 "[ . 1 . 2]" 1
374 1 12 GLU HB3 1 13 ILE H 3.200 . 3.500 2.468 2.195 2.711 . 0 0 "[ . 1 . 2]" 1
375 1 27 VAL HB 1 28 ARG H 3.600 . 5.000 3.656 3.521 4.195 . 0 0 "[ . 1 . 2]" 1
376 1 29 TRP H 1 32 GLY HA3 4.200 . 6.000 4.844 4.605 5.077 . 0 0 "[ . 1 . 2]" 1
377 1 2 SER H 1 4 VAL HA 2.800 . 6.000 5.668 5.497 6.059 0.059 17 0 "[ . 1 . 2]" 1
378 1 14 VAL HA 1 26 LEU H 4.400 . 6.000 5.185 4.952 5.567 . 0 0 "[ . 1 . 2]" 1
379 1 20 GLY H 1 22 ASP HB2 3.900 . 5.800 4.003 3.827 4.225 . 0 0 "[ . 1 . 2]" 1
380 1 7 TYR QB 1 8 ALA H 3.400 . 4.900 3.479 3.240 3.614 . 0 0 "[ . 1 . 2]" 1
381 1 9 GLU H 1 12 GLU H 4.100 . 6.000 6.183 6.032 6.256 0.256 9 0 "[ . 1 . 2]" 1
382 1 19 LYS H 1 22 ASP HB2 3.900 . 5.800 3.990 3.800 4.386 . 0 0 "[ . 1 . 2]" 1
383 1 50 ASP H 1 54 GLY H 3.200 . 4.500 4.261 4.034 4.485 . 0 0 "[ . 1 . 2]" 1
384 1 44 ALA HA 1 48 ALA H 3.700 . 5.400 5.172 4.810 5.474 0.074 6 0 "[ . 1 . 2]" 1
385 1 23 VAL H 1 41 VAL H 2.600 . 6.000 5.737 5.558 6.041 0.041 6 0 "[ . 1 . 2]" 1
386 1 6 GLU H 1 23 VAL H 4.500 . 6.000 4.077 3.614 4.504 . 0 0 "[ . 1 . 2]" 1
387 1 17 ARG HA 1 23 VAL HB 2.800 . 6.000 4.909 4.639 5.176 . 0 0 "[ . 1 . 2]" 1
388 1 3 GLN HA 1 3 GLN QB 2.200 . 2.800 2.337 2.175 2.440 . 0 0 "[ . 1 . 2]" 1
389 1 55 LEU HA 1 55 LEU QB 2.600 . 3.400 2.379 2.323 2.446 . 0 0 "[ . 1 . 2]" 1
390 1 8 ALA H 1 8 ALA HA 2.500 . 3.100 2.926 2.910 2.944 . 0 0 "[ . 1 . 2]" 1
391 1 12 GLU HA 1 13 ILE H 2.200 . 2.800 2.380 2.272 2.518 . 0 0 "[ . 1 . 2]" 1
392 1 43 VAL HA 1 45 GLU H 3.200 . 4.500 3.576 3.521 3.652 . 0 0 "[ . 1 . 2]" 1
393 1 32 GLY HA2 1 34 ASP H 4.100 . 5.600 4.711 4.255 4.983 . 0 0 "[ . 1 . 2]" 1
394 1 2 SER H 1 51 TYR HA 2.700 . 6.000 3.780 2.964 5.924 . 0 0 "[ . 1 . 2]" 1
395 1 28 ARG HA 1 32 GLY HA3 3.800 . 6.000 6.056 6.033 6.076 0.076 7 0 "[ . 1 . 2]" 1
396 1 11 ASP HA 1 12 GLU H 2.800 . 3.800 3.540 3.528 3.550 . 0 0 "[ . 1 . 2]" 1
397 1 2 SER HA 1 52 GLU HA 3.000 . 6.000 1.958 1.916 2.276 . 0 0 "[ . 1 . 2]" 1
398 1 14 VAL HA 1 15 GLU H 3.000 . 3.500 3.548 3.531 3.559 0.059 6 0 "[ . 1 . 2]" 1
399 1 31 ASP HA 1 32 GLY HA3 3.600 . 5.200 4.755 4.733 4.801 . 0 0 "[ . 1 . 2]" 1
400 1 10 VAL HA 1 27 VAL HB 3.300 . 4.600 4.647 4.584 4.924 0.324 20 0 "[ . 1 . 2]" 1
401 1 6 GLU QB 1 7 TYR H 3.600 . 5.000 3.412 2.779 3.833 . 0 0 "[ . 1 . 2]" 1
402 1 7 TYR H 1 7 TYR QB 2.600 . 3.400 2.695 2.567 2.916 . 0 0 "[ . 1 . 2]" 1
403 1 3 GLN QB 1 4 VAL HA 2.400 . 6.000 4.459 4.062 4.830 . 0 0 "[ . 1 . 2]" 1
404 1 54 GLY HA2 1 55 LEU QB 3.700 . 6.000 5.325 5.147 5.535 . 0 0 "[ . 1 . 2]" 1
405 1 19 LYS HB2 1 23 VAL H 3.000 . 3.900 4.010 3.966 4.075 0.175 20 0 "[ . 1 . 2]" 1
406 1 52 GLU HB2 1 53 ASP H 3.000 . 4.100 3.576 1.930 3.784 . 0 0 "[ . 1 . 2]" 1
407 1 13 ILE HB 1 25 TYR H 3.700 . 5.400 5.585 5.511 5.629 0.229 5 0 "[ . 1 . 2]" 1
408 1 12 GLU H 1 29 TRP HA 4.000 . 5.500 5.214 4.994 5.365 . 0 0 "[ . 1 . 2]" 1
409 1 7 TYR QB 1 9 GLU HA 3.100 . 6.000 5.190 5.023 5.353 . 0 0 "[ . 1 . 2]" 1
410 1 6 GLU QB 1 21 LYS HA 2.200 . 2.800 2.729 1.917 2.860 0.060 12 0 "[ . 1 . 2]" 1
411 1 10 VAL HA 1 27 VAL HA 4.400 . 6.000 6.053 5.665 6.143 0.143 19 0 "[ . 1 . 2]" 1
412 1 50 ASP QB 1 51 TYR QB 4.400 . 6.000 4.678 4.356 5.202 . 0 0 "[ . 1 . 2]" 1
413 1 6 GLU H 1 17 ARG H 4.100 . 6.000 6.037 5.625 6.129 0.129 10 0 "[ . 1 . 2]" 1
414 1 11 ASP H 1 11 ASP HA 3.000 . 4.200 2.917 2.893 2.932 . 0 0 "[ . 1 . 2]" 1
415 1 17 ARG H 1 18 GLY H 4.400 . 6.000 3.583 3.444 3.692 . 0 0 "[ . 1 . 2]" 1
416 1 7 TYR H 1 9 GLU H 2.600 . 6.000 5.229 5.057 5.416 . 0 0 "[ . 1 . 2]" 1
417 1 23 VAL H 1 23 VAL HA 2.500 . 3.300 2.871 2.859 2.891 . 0 0 "[ . 1 . 2]" 1
418 1 28 ARG HA 1 30 LYS H 3.400 . 5.000 5.181 5.154 5.224 0.224 5 0 "[ . 1 . 2]" 1
419 1 47 VAL H 1 49 LYS H 4.100 . 5.000 4.366 4.187 4.496 . 0 0 "[ . 1 . 2]" 1
420 1 13 ILE H 1 14 VAL HA 2.900 . 6.000 4.733 4.657 4.827 . 0 0 "[ . 1 . 2]" 1
421 1 9 GLU HA 1 28 ARG H 3.800 . 5.600 4.848 4.365 5.188 . 0 0 "[ . 1 . 2]" 1
422 1 43 VAL HA 1 46 ASP H 4.400 . 6.000 6.218 6.181 6.258 0.258 4 0 "[ . 1 . 2]" 1
423 1 12 GLU H 1 28 ARG HA 4.300 . 6.000 4.818 4.633 4.923 . 0 0 "[ . 1 . 2]" 1
424 1 12 GLU HB3 1 14 VAL HA 3.600 . 6.000 5.911 5.757 6.017 0.017 2 0 "[ . 1 . 2]" 1
425 1 10 VAL H 1 11 ASP H 2.400 . 3.100 2.184 2.009 2.306 . 0 0 "[ . 1 . 2]" 1
426 1 22 ASP HA 1 42 HIS H 5.000 . 6.000 2.139 1.936 2.607 . 0 0 "[ . 1 . 2]" 1
427 1 11 ASP H 1 28 ARG HB3 5.800 . 6.000 5.098 3.937 5.951 . 0 0 "[ . 1 . 2]" 1
428 1 46 ASP HA 1 48 ALA H 4.300 . 4.500 4.303 4.000 4.547 0.047 3 0 "[ . 1 . 2]" 1
429 1 46 ASP HA 1 50 ASP H 4.000 . 6.000 3.547 3.217 3.658 . 0 0 "[ . 1 . 2]" 1
430 1 46 ASP H 1 46 ASP QB 3.300 . 5.000 2.396 2.256 2.583 . 0 0 "[ . 1 . 2]" 1
431 1 18 GLY HA2 1 19 LYS HA 3.700 . 5.400 4.483 4.429 4.550 . 0 0 "[ . 1 . 2]" 1
432 1 16 LYS HA 1 16 LYS QD 4.300 . 6.000 4.361 4.237 4.541 . 0 0 "[ . 1 . 2]" 1
433 1 25 TYR HA 1 37 TRP HB3 4.500 . 6.000 5.613 5.322 6.042 0.042 5 0 "[ . 1 . 2]" 1
434 1 46 ASP HA 1 49 LYS QB 3.100 . 4.300 2.608 2.443 2.787 . 0 0 "[ . 1 . 2]" 1
435 1 6 GLU H 1 23 VAL HB 2.700 . 3.600 3.094 2.729 3.629 0.029 19 0 "[ . 1 . 2]" 1
436 1 9 GLU HG2 1 11 ASP HA 2.800 . 3.800 3.693 3.504 3.815 0.015 19 0 "[ . 1 . 2]" 1
437 1 24 GLU HA 1 38 VAL HB 3.200 . 6.000 3.207 2.962 3.727 . 0 0 "[ . 1 . 2]" 1
438 1 28 ARG H 1 29 TRP HA 3.100 . 6.000 4.837 4.598 5.086 . 0 0 "[ . 1 . 2]" 1
439 1 21 LYS HA 1 22 ASP H 2.800 . 3.800 3.306 3.223 3.403 . 0 0 "[ . 1 . 2]" 1
440 1 2 SER HA 1 4 VAL H 4.100 . 6.000 6.001 5.525 6.174 0.174 9 0 "[ . 1 . 2]" 1
441 1 28 ARG HB2 1 29 TRP QB 4.300 . 6.000 5.780 5.536 6.171 0.171 8 0 "[ . 1 . 2]" 1
442 1 6 GLU QB 1 23 VAL H 4.000 . 6.000 4.595 4.132 4.853 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 273
_Distance_constraint_stats_list.Viol_count 638
_Distance_constraint_stats_list.Viol_total 1387.450
_Distance_constraint_stats_list.Viol_max 1.091
_Distance_constraint_stats_list.Viol_rms 0.0537
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0127
_Distance_constraint_stats_list.Viol_average_violations_only 0.1087
_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 1 GLY 0.733 0.150 17 0 "[ . 1 . 2]"
1 2 SER 3.092 0.172 17 0 "[ . 1 . 2]"
1 3 GLN 0.524 0.247 14 0 "[ . 1 . 2]"
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PHE 4.799 0.334 13 0 "[ . 1 . 2]"
1 6 GLU 0.847 0.157 3 0 "[ . 1 . 2]"
1 7 TYR 0.847 0.157 3 0 "[ . 1 . 2]"
1 8 ALA 6.119 0.273 11 0 "[ . 1 . 2]"
1 9 GLU 4.242 0.266 16 0 "[ . 1 . 2]"
1 10 VAL 7.453 0.246 2 0 "[ . 1 . 2]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLU 0.621 0.091 9 0 "[ . 1 . 2]"
1 13 ILE 7.353 0.313 20 0 "[ . 1 . 2]"
1 14 VAL 0.283 0.262 4 0 "[ . 1 . 2]"
1 15 GLU 1.701 0.218 4 0 "[ . 1 . 2]"
1 16 LYS 1.881 0.182 4 0 "[ . 1 . 2]"
1 17 ARG 5.210 0.300 6 0 "[ . 1 . 2]"
1 18 GLY 0.118 0.047 10 0 "[ . 1 . 2]"
1 19 LYS 16.761 1.091 20 6 "[ .* * 1 -* *+]"
1 20 GLY 0.282 0.073 12 0 "[ . 1 . 2]"
1 21 LYS 1.512 0.163 10 0 "[ . 1 . 2]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 5.461 0.300 6 0 "[ . 1 . 2]"
1 24 GLU 3.343 0.273 11 0 "[ . 1 . 2]"
1 25 TYR 0.173 0.044 8 0 "[ . 1 . 2]"
1 26 LEU 11.119 0.266 16 0 "[ . 1 . 2]"
1 27 VAL 8.065 0.313 20 0 "[ . 1 . 2]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 TRP 6.123 0.246 2 0 "[ . 1 . 2]"
1 30 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 TRP 1.342 0.095 13 0 "[ . 1 . 2]"
1 38 VAL 0.283 0.096 19 0 "[ . 1 . 2]"
1 39 LYS 3.576 0.183 19 0 "[ . 1 . 2]"
1 40 GLY 2.386 0.170 19 0 "[ . 1 . 2]"
1 41 VAL 2.525 0.185 11 0 "[ . 1 . 2]"
1 42 HIS 13.703 1.091 20 6 "[ .* * 1 -* *+]"
1 43 VAL 2.525 0.185 11 0 "[ . 1 . 2]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLU 0.742 0.093 10 0 "[ . 1 . 2]"
1 46 ASP 1.642 0.144 17 0 "[ . 1 . 2]"
1 47 VAL 1.309 0.097 14 0 "[ . 1 . 2]"
1 48 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LYS 1.668 0.144 17 0 "[ . 1 . 2]"
1 50 ASP 1.160 0.201 15 0 "[ . 1 . 2]"
1 51 TYR 3.365 0.172 17 0 "[ . 1 . 2]"
1 52 GLU 1.194 0.201 15 0 "[ . 1 . 2]"
1 53 ASP 0.208 0.033 14 0 "[ . 1 . 2]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 LEU 0.020 0.012 20 0 "[ . 1 . 2]"
1 56 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 TYR 0.189 0.033 14 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 1 GLY QA 1 2 SER H 4.500 2.800 5.000 2.778 2.650 2.892 0.150 17 0 "[ . 1 . 2]" 2
2 1 2 SER H 1 2 SER HA 4.500 2.800 5.000 2.785 2.710 2.906 0.090 12 0 "[ . 1 . 2]" 2
3 1 2 SER H 1 2 SER QB 4.500 2.800 5.500 3.259 3.008 3.504 . 0 0 "[ . 1 . 2]" 2
4 1 2 SER QB 1 3 GLN H 4.500 2.800 5.500 3.282 2.784 3.670 0.016 8 0 "[ . 1 . 2]" 2
5 1 2 SER QB 1 51 TYR QE 5.000 . 7.000 6.626 5.164 7.062 0.062 20 0 "[ . 1 . 2]" 2
6 1 2 SER QB 1 51 TYR QD 6.000 . 8.000 5.442 4.510 5.858 . 0 0 "[ . 1 . 2]" 2
7 1 2 SER QB 1 51 TYR H 6.000 . 7.000 7.007 6.483 7.172 0.172 17 0 "[ . 1 . 2]" 2
8 1 3 GLN HA 1 20 GLY QA 6.000 . 7.000 6.788 5.750 7.073 0.073 12 0 "[ . 1 . 2]" 2
9 1 3 GLN QB 1 51 TYR QE 6.000 2.800 8.000 5.181 4.043 7.361 . 0 0 "[ . 1 . 2]" 2
10 1 3 GLN QB 1 51 TYR QD 6.000 . 8.000 4.629 3.582 6.582 . 0 0 "[ . 1 . 2]" 2
11 1 4 VAL HB 1 5 PHE H 4.500 . 5.000 4.122 2.249 4.644 . 0 0 "[ . 1 . 2]" 2
12 1 4 VAL QG 1 5 PHE H 4.500 . 6.000 3.535 2.985 3.771 . 0 0 "[ . 1 . 2]" 2
13 1 5 PHE H 1 6 GLU H 4.500 . 5.000 4.303 3.801 4.671 . 0 0 "[ . 1 . 2]" 2
14 1 5 PHE HA 1 6 GLU H 4.500 . 5.000 2.445 2.161 2.938 . 0 0 "[ . 1 . 2]" 2
15 1 5 PHE QB 1 6 GLU H 4.000 . 5.000 2.464 1.962 3.390 . 0 0 "[ . 1 . 2]" 2
16 1 5 PHE H 1 19 LYS QB 5.000 . 6.000 5.796 5.291 5.972 . 0 0 "[ . 1 . 2]" 2
17 1 5 PHE HA 1 18 GLY QA 5.500 . 6.500 3.901 3.452 4.737 . 0 0 "[ . 1 . 2]" 2
18 1 5 PHE HA 1 19 LYS QB 5.000 . 6.000 4.685 4.396 5.044 . 0 0 "[ . 1 . 2]" 2
19 1 5 PHE HA 1 19 LYS QG 5.000 . 6.000 5.606 5.448 5.898 . 0 0 "[ . 1 . 2]" 2
20 1 5 PHE HA 1 19 LYS QD 5.500 . 6.500 6.724 6.548 6.834 0.334 13 0 "[ . 1 . 2]" 2
21 1 5 PHE QE 1 51 TYR QB 5.500 . 7.500 6.574 4.189 7.514 0.014 15 0 "[ . 1 . 2]" 2
22 1 3 GLN QB 1 5 PHE QE 5.500 . 7.500 2.874 1.553 4.104 0.247 14 0 "[ . 1 . 2]" 2
23 1 3 GLN QG 1 5 PHE QD 5.500 . 7.500 3.944 2.495 4.887 . 0 0 "[ . 1 . 2]" 2
24 1 5 PHE HA 1 5 PHE QE 5.000 . 7.000 4.975 3.721 5.634 . 0 0 "[ . 1 . 2]" 2
25 1 6 GLU H 1 6 GLU QG 4.500 . 5.500 4.073 3.423 4.392 . 0 0 "[ . 1 . 2]" 2
26 1 6 GLU H 1 7 TYR H 4.000 . 4.500 4.316 4.054 4.451 . 0 0 "[ . 1 . 2]" 2
27 1 6 GLU HA 1 7 TYR H 4.500 . 5.000 2.239 2.137 2.295 . 0 0 "[ . 1 . 2]" 2
28 1 6 GLU QG 1 7 TYR HA 4.500 . 5.500 4.685 3.992 5.657 0.157 3 0 "[ . 1 . 2]" 2
29 1 6 GLU H 1 18 GLY H 6.000 . 6.500 5.128 4.809 5.453 . 0 0 "[ . 1 . 2]" 2
30 1 7 TYR H 1 8 ALA H 4.000 . 4.500 4.299 4.144 4.446 . 0 0 "[ . 1 . 2]" 2
31 1 7 TYR HA 1 8 ALA H 4.000 . 4.500 2.118 2.053 2.209 . 0 0 "[ . 1 . 2]" 2
32 1 8 ALA H 1 8 ALA MB 4.500 2.300 6.000 2.268 2.174 2.383 0.126 17 0 "[ . 1 . 2]" 2
33 1 8 ALA MB 1 9 GLU H 4.000 . 5.000 3.711 3.657 3.728 . 0 0 "[ . 1 . 2]" 2
34 1 8 ALA MB 1 40 GLY H 5.000 . 6.500 6.619 6.565 6.670 0.170 19 0 "[ . 1 . 2]" 2
35 1 8 ALA MB 1 40 GLY QA 5.000 . 6.000 5.562 5.296 5.929 . 0 0 "[ . 1 . 2]" 2
36 1 8 ALA H 1 24 GLU QB 6.000 . 7.000 7.140 7.052 7.273 0.273 11 0 "[ . 1 . 2]" 2
37 1 8 ALA MB 1 25 TYR HA 5.000 . 6.500 5.577 5.183 6.252 . 0 0 "[ . 1 . 2]" 2
38 1 8 ALA MB 1 39 LYS HA 5.000 . 6.500 6.349 5.963 6.549 0.049 9 0 "[ . 1 . 2]" 2
39 1 8 ALA MB 1 25 TYR QB 5.000 . 6.500 3.040 2.618 3.758 . 0 0 "[ . 1 . 2]" 2
40 1 8 ALA MB 1 24 GLU QB 5.000 . 6.500 6.135 5.847 6.470 . 0 0 "[ . 1 . 2]" 2
41 1 8 ALA MB 1 27 VAL HA 5.000 . 6.500 6.231 5.680 6.530 0.030 2 0 "[ . 1 . 2]" 2
42 1 8 ALA MB 1 27 VAL HB 4.000 . 5.500 5.159 4.205 5.464 . 0 0 "[ . 1 . 2]" 2
43 1 8 ALA MB 1 27 VAL QG 5.000 . 6.500 3.287 3.027 3.636 . 0 0 "[ . 1 . 2]" 2
44 1 9 GLU H 1 9 GLU QG 4.000 . 5.000 3.742 3.331 3.981 . 0 0 "[ . 1 . 2]" 2
45 1 9 GLU H 1 10 VAL H 4.000 . 4.500 4.448 4.414 4.477 . 0 0 "[ . 1 . 2]" 2
46 1 9 GLU QB 1 10 VAL H 4.000 . 5.000 2.854 2.099 3.249 . 0 0 "[ . 1 . 2]" 2
47 1 9 GLU QG 1 10 VAL HA 5.500 2.300 6.500 3.882 3.650 4.092 . 0 0 "[ . 1 . 2]" 2
48 1 9 GLU QG 1 26 LEU QB 5.000 . 6.000 5.552 5.443 5.690 . 0 0 "[ . 1 . 2]" 2
49 1 9 GLU QB 1 26 LEU QB 5.500 . 6.500 4.739 4.642 4.824 . 0 0 "[ . 1 . 2]" 2
50 1 9 GLU QB 1 26 LEU HG 5.000 . 6.000 5.284 4.867 5.615 . 0 0 "[ . 1 . 2]" 2
51 1 9 GLU QG 1 26 LEU HG 5.000 . 6.000 6.212 6.138 6.266 0.266 16 0 "[ . 1 . 2]" 2
52 1 10 VAL HB 1 11 ASP H 4.000 . 4.500 2.876 2.593 3.266 . 0 0 "[ . 1 . 2]" 2
53 1 10 VAL QG 1 11 ASP H 4.000 . 5.500 3.365 3.248 3.525 . 0 0 "[ . 1 . 2]" 2
54 1 10 VAL QG 1 12 GLU H 4.000 . 5.500 4.614 4.474 4.764 . 0 0 "[ . 1 . 2]" 2
55 1 10 VAL HA 1 27 VAL QG 5.000 . 6.500 4.376 3.644 4.634 . 0 0 "[ . 1 . 2]" 2
56 1 10 VAL QG 1 30 LYS H 5.500 . 7.000 2.174 1.928 2.620 . 0 0 "[ . 1 . 2]" 2
57 1 10 VAL HA 1 29 TRP HA 4.000 . 4.500 4.687 4.587 4.746 0.246 2 0 "[ . 1 . 2]" 2
58 1 10 VAL HA 1 29 TRP HD1 4.000 . 4.500 4.588 4.517 4.724 0.224 8 0 "[ . 1 . 2]" 2
59 1 10 VAL QG 1 26 LEU HA 5.500 . 7.000 7.093 6.908 7.161 0.161 19 0 "[ . 1 . 2]" 2
60 1 10 VAL QG 1 28 ARG H 5.500 . 7.000 4.877 4.622 5.076 . 0 0 "[ . 1 . 2]" 2
61 1 11 ASP QB 1 12 GLU H 4.500 . 5.500 2.709 2.493 2.953 . 0 0 "[ . 1 . 2]" 2
62 1 11 ASP H 1 27 VAL QG 5.000 . 6.000 3.874 3.340 4.216 . 0 0 "[ . 1 . 2]" 2
63 1 11 ASP H 1 28 ARG QB 5.500 . 6.500 4.055 3.812 4.284 . 0 0 "[ . 1 . 2]" 2
64 1 11 ASP HA 1 28 ARG QB 4.500 . 5.500 5.129 4.970 5.416 . 0 0 "[ . 1 . 2]" 2
65 1 11 ASP H 1 30 LYS HA 5.500 . 6.000 4.771 4.401 5.128 . 0 0 "[ . 1 . 2]" 2
66 1 11 ASP QB 1 30 LYS H 5.500 . 6.000 2.419 2.094 2.584 . 0 0 "[ . 1 . 2]" 2
67 1 11 ASP QB 1 30 LYS HA 5.000 . 6.000 1.982 1.850 2.137 . 0 0 "[ . 1 . 2]" 2
68 1 11 ASP QB 1 29 TRP QB 5.000 . 6.000 5.185 5.033 5.287 . 0 0 "[ . 1 . 2]" 2
69 1 11 ASP QB 1 28 ARG QB 4.500 . 5.500 2.541 2.251 3.058 . 0 0 "[ . 1 . 2]" 2
70 1 12 GLU QB 1 13 ILE H 4.000 . 5.000 2.436 2.172 2.664 . 0 0 "[ . 1 . 2]" 2
71 1 12 GLU H 1 27 VAL QG 4.500 . 5.500 4.323 4.074 4.540 . 0 0 "[ . 1 . 2]" 2
72 1 12 GLU H 1 28 ARG QB 4.500 . 5.500 3.015 2.745 3.120 . 0 0 "[ . 1 . 2]" 2
73 1 12 GLU QB 1 29 TRP H 5.000 . 6.000 6.030 5.983 6.091 0.091 9 0 "[ . 1 . 2]" 2
74 1 13 ILE H 1 13 ILE MD 4.000 . 5.500 1.839 1.820 1.877 . 0 0 "[ . 1 . 2]" 2
75 1 13 ILE H 1 13 ILE QG 4.000 . 5.500 2.589 2.496 2.711 . 0 0 "[ . 1 . 2]" 2
76 1 8 ALA MB 1 13 ILE QG 4.000 . 5.500 4.557 4.349 4.682 . 0 0 "[ . 1 . 2]" 2
77 1 13 ILE MD 1 14 VAL H 4.000 . 5.500 3.955 3.855 4.137 . 0 0 "[ . 1 . 2]" 2
78 1 13 ILE HA 1 26 LEU QD 5.000 . 6.000 2.077 1.810 3.390 . 0 0 "[ . 1 . 2]" 2
79 1 13 ILE HA 1 27 VAL QG 5.000 . 6.000 4.216 4.096 4.526 . 0 0 "[ . 1 . 2]" 2
80 1 13 ILE HB 1 25 TYR HA 5.000 . 5.500 3.299 3.070 3.651 . 0 0 "[ . 1 . 2]" 2
81 1 13 ILE MD 1 25 TYR HA 4.500 . 6.000 5.667 5.458 6.024 0.024 5 0 "[ . 1 . 2]" 2
82 1 13 ILE HB 1 25 TYR QB 4.500 . 5.000 2.677 2.274 3.149 . 0 0 "[ . 1 . 2]" 2
83 1 13 ILE MD 1 25 TYR QB 4.500 . 6.000 4.500 4.367 4.753 . 0 0 "[ . 1 . 2]" 2
84 1 13 ILE MD 1 26 LEU H 4.500 . 6.000 4.702 4.560 4.775 . 0 0 "[ . 1 . 2]" 2
85 1 13 ILE HA 1 27 VAL HB 4.500 . 5.000 5.176 5.080 5.296 0.296 6 0 "[ . 1 . 2]" 2
86 1 13 ILE MD 1 27 VAL HB 4.700 . 6.200 6.378 6.295 6.513 0.313 20 0 "[ . 1 . 2]" 2
87 1 13 ILE HA 1 27 VAL H 5.000 . 5.500 4.087 4.010 4.209 . 0 0 "[ . 1 . 2]" 2
88 1 14 VAL H 1 14 VAL QG 4.000 . 5.500 2.962 2.230 3.053 . 0 0 "[ . 1 . 2]" 2
89 1 14 VAL QG 1 15 GLU H 4.000 . 5.500 2.904 1.779 3.102 0.021 4 0 "[ . 1 . 2]" 2
90 1 14 VAL QG 1 26 LEU H 5.500 . 7.000 4.242 3.494 4.581 . 0 0 "[ . 1 . 2]" 2
91 1 14 VAL HB 1 26 LEU QB 5.500 . 6.500 2.479 2.280 3.988 . 0 0 "[ . 1 . 2]" 2
92 1 14 VAL HB 1 26 LEU HG 5.000 . 6.000 4.738 4.436 6.262 0.262 4 0 "[ . 1 . 2]" 2
93 1 15 GLU H 1 15 GLU QG 4.000 . 4.500 3.114 1.885 4.095 . 0 0 "[ . 1 . 2]" 2
94 1 15 GLU H 1 16 LYS H 4.500 . 5.000 4.521 4.130 4.572 . 0 0 "[ . 1 . 2]" 2
95 1 15 GLU QB 1 16 LYS H 5.000 . 6.000 3.258 2.828 4.008 . 0 0 "[ . 1 . 2]" 2
96 1 15 GLU QG 1 16 LYS H 5.000 . 5.500 3.723 2.334 4.651 . 0 0 "[ . 1 . 2]" 2
97 1 15 GLU QB 1 26 LEU H 5.500 2.800 6.500 4.222 3.749 5.091 . 0 0 "[ . 1 . 2]" 2
98 1 16 LYS H 1 16 LYS QG 4.000 . 5.000 2.360 1.912 2.444 . 0 0 "[ . 1 . 2]" 2
99 1 16 LYS H 1 16 LYS QD 4.000 . 5.000 4.335 3.940 4.437 . 0 0 "[ . 1 . 2]" 2
100 1 16 LYS H 1 16 LYS QE 4.000 . 5.000 4.682 4.342 5.053 0.053 4 0 "[ . 1 . 2]" 2
101 1 16 LYS H 1 17 ARG H 5.500 . 6.000 3.593 3.362 4.036 . 0 0 "[ . 1 . 2]" 2
102 1 16 LYS HA 1 26 LEU H 5.500 . 6.000 5.485 5.350 5.783 . 0 0 "[ . 1 . 2]" 2
103 1 16 LYS H 1 26 LEU QB 5.500 . 6.500 6.573 6.182 6.682 0.182 4 0 "[ . 1 . 2]" 2
104 1 17 ARG H 1 17 ARG QG 4.000 . 5.000 3.744 2.386 4.427 . 0 0 "[ . 1 . 2]" 2
105 1 17 ARG H 1 17 ARG QD 4.000 . 5.000 4.652 2.980 5.130 0.130 18 0 "[ . 1 . 2]" 2
106 1 17 ARG QD 1 18 GLY H 5.000 . 6.000 5.198 3.106 6.047 0.047 10 0 "[ . 1 . 2]" 2
107 1 17 ARG H 1 24 GLU H 5.500 . 6.500 3.072 2.812 3.472 . 0 0 "[ . 1 . 2]" 2
108 1 18 GLY QA 1 19 LYS H 3.000 . 4.000 2.050 2.032 2.073 . 0 0 "[ . 1 . 2]" 2
109 1 18 GLY QA 1 23 VAL HA 3.500 . 4.500 1.884 1.845 2.023 . 0 0 "[ . 1 . 2]" 2
110 1 18 GLY QA 1 19 LYS QB 5.000 . 6.000 3.885 3.811 3.937 . 0 0 "[ . 1 . 2]" 2
111 1 18 GLY QA 1 19 LYS QG 5.000 . 6.000 3.364 3.205 3.663 . 0 0 "[ . 1 . 2]" 2
112 1 18 GLY QA 1 19 LYS QD 5.000 . 6.000 4.784 4.040 5.024 . 0 0 "[ . 1 . 2]" 2
113 1 19 LYS H 1 19 LYS QD 4.500 . 5.500 4.028 3.661 4.220 . 0 0 "[ . 1 . 2]" 2
114 1 19 LYS H 1 19 LYS QE 4.000 2.800 5.000 5.002 4.903 5.044 0.044 8 0 "[ . 1 . 2]" 2
115 1 19 LYS H 1 19 LYS QG 4.000 2.800 5.000 2.925 2.792 3.159 0.008 13 0 "[ . 1 . 2]" 2
116 1 19 LYS QB 1 20 GLY H 4.500 . 5.500 1.823 1.784 1.947 0.016 15 0 "[ . 1 . 2]" 2
117 1 19 LYS QG 1 20 GLY H 4.000 . 5.000 3.839 3.783 3.906 . 0 0 "[ . 1 . 2]" 2
118 1 19 LYS QD 1 44 ALA H 5.000 . 6.000 2.913 2.476 3.200 . 0 0 "[ . 1 . 2]" 2
119 1 19 LYS QD 1 45 GLU H 5.000 . 6.000 2.951 2.557 3.352 . 0 0 "[ . 1 . 2]" 2
120 1 19 LYS QD 1 46 ASP H 5.000 . 6.000 4.818 4.553 4.968 . 0 0 "[ . 1 . 2]" 2
121 1 19 LYS QD 1 47 VAL H 5.000 . 5.500 5.527 5.341 5.597 0.097 14 0 "[ . 1 . 2]" 2
122 1 5 PHE QB 1 19 LYS HA 5.500 . 6.500 4.859 4.604 5.113 . 0 0 "[ . 1 . 2]" 2
123 1 19 LYS QD 1 44 ALA HA 4.000 . 5.000 4.547 4.203 4.812 . 0 0 "[ . 1 . 2]" 2
124 1 19 LYS QB 1 42 HIS H 5.500 . 6.500 6.004 5.722 6.519 0.019 20 0 "[ . 1 . 2]" 2
125 1 19 LYS QB 1 42 HIS HA 5.000 . 6.000 6.551 6.344 7.091 1.091 20 6 "[ .* * 1 -* *+]" 2
126 1 19 LYS QD 1 42 HIS HA 5.500 . 6.500 6.058 5.793 6.533 0.033 20 0 "[ . 1 . 2]" 2
127 1 19 LYS QB 1 42 HIS QB 4.500 . 5.500 5.148 4.958 5.506 0.006 16 0 "[ . 1 . 2]" 2
128 1 19 LYS QB 1 43 VAL HA 4.500 . 5.500 3.784 3.528 4.416 . 0 0 "[ . 1 . 2]" 2
129 1 19 LYS QB 1 47 VAL HA 5.500 . 6.500 6.323 6.002 6.472 . 0 0 "[ . 1 . 2]" 2
130 1 20 GLY QA 1 21 LYS H 3.000 . 4.000 2.554 2.498 2.585 . 0 0 "[ . 1 . 2]" 2
131 1 20 GLY QA 1 22 ASP H 4.500 . 5.500 3.906 3.815 3.964 . 0 0 "[ . 1 . 2]" 2
132 1 20 GLY QA 1 46 ASP H 6.000 . 7.000 6.241 5.985 6.826 . 0 0 "[ . 1 . 2]" 2
133 1 21 LYS H 1 21 LYS QD 4.500 . 5.500 3.951 2.732 5.101 . 0 0 "[ . 1 . 2]" 2
134 1 21 LYS QB 1 22 ASP H 4.000 . 5.000 3.444 3.281 3.561 . 0 0 "[ . 1 . 2]" 2
135 1 21 LYS H 1 23 VAL H 4.500 . 5.000 3.914 3.758 3.983 . 0 0 "[ . 1 . 2]" 2
136 1 21 LYS QD 1 42 HIS QB 4.500 . 5.500 4.147 2.199 4.684 . 0 0 "[ . 1 . 2]" 2
137 1 22 ASP QB 1 23 VAL H 4.000 . 5.000 3.474 3.413 3.520 . 0 0 "[ . 1 . 2]" 2
138 1 22 ASP QB 1 24 GLU H 5.500 2.800 6.500 6.186 6.083 6.350 . 0 0 "[ . 1 . 2]" 2
139 1 19 LYS H 1 22 ASP QB 4.500 . 5.500 2.568 2.395 2.815 . 0 0 "[ . 1 . 2]" 2
140 1 23 VAL H 1 24 GLU H 4.000 . 4.500 4.528 4.506 4.543 0.043 14 0 "[ . 1 . 2]" 2
141 1 23 VAL QG 1 24 GLU H 4.500 . 6.000 2.004 1.845 2.306 . 0 0 "[ . 1 . 2]" 2
142 1 23 VAL QG 1 25 TYR H 5.000 . 6.500 3.357 2.910 3.871 . 0 0 "[ . 1 . 2]" 2
143 1 23 VAL QG 1 40 GLY H 5.000 . 6.500 5.326 5.151 5.525 . 0 0 "[ . 1 . 2]" 2
144 1 17 ARG H 1 23 VAL QG 4.500 . 6.000 1.806 1.780 1.850 0.020 19 0 "[ . 1 . 2]" 2
145 1 17 ARG H 1 23 VAL HA 5.500 . 6.000 4.011 3.861 4.363 . 0 0 "[ . 1 . 2]" 2
146 1 17 ARG H 1 23 VAL H 5.500 . 6.000 6.240 6.190 6.300 0.300 6 0 "[ . 1 . 2]" 2
147 1 20 GLY QA 1 23 VAL QG 5.500 . 7.000 4.314 3.597 4.795 . 0 0 "[ . 1 . 2]" 2
148 1 20 GLY QA 1 23 VAL HB 5.000 . 6.000 5.154 4.598 5.449 . 0 0 "[ . 1 . 2]" 2
149 1 24 GLU QB 1 25 TYR H 4.500 . 5.500 3.488 3.154 3.695 . 0 0 "[ . 1 . 2]" 2
150 1 25 TYR QB 1 26 LEU H 4.000 . 5.000 2.527 1.851 2.994 . 0 0 "[ . 1 . 2]" 2
151 1 25 TYR H 1 37 TRP HA 5.000 . 5.500 5.279 4.756 5.544 0.044 8 0 "[ . 1 . 2]" 2
152 1 16 LYS H 1 25 TYR HA 5.000 . 5.500 4.992 4.677 5.146 . 0 0 "[ . 1 . 2]" 2
153 1 25 TYR HA 1 38 VAL H 6.000 . 6.500 4.360 4.264 4.490 . 0 0 "[ . 1 . 2]" 2
154 1 25 TYR HA 1 25 TYR QE 4.500 . 6.500 4.514 4.419 4.572 . 0 0 "[ . 1 . 2]" 2
155 1 16 LYS HA 1 25 TYR QD 4.500 . 6.500 3.212 2.981 3.661 . 0 0 "[ . 1 . 2]" 2
156 1 16 LYS HA 1 25 TYR QE 4.500 . 6.500 2.881 2.498 3.515 . 0 0 "[ . 1 . 2]" 2
157 1 25 TYR QD 1 40 GLY QA 4.500 . 6.500 5.009 4.685 5.207 . 0 0 "[ . 1 . 2]" 2
158 1 25 TYR QE 1 40 GLY QA 4.500 . 6.500 6.248 5.901 6.481 . 0 0 "[ . 1 . 2]" 2
159 1 13 ILE HB 1 25 TYR QD 4.500 . 6.500 2.384 2.051 2.656 . 0 0 "[ . 1 . 2]" 2
160 1 13 ILE HB 1 25 TYR QE 5.000 . 7.000 4.325 4.087 4.466 . 0 0 "[ . 1 . 2]" 2
161 1 26 LEU H 1 27 VAL H 4.000 . 4.500 4.531 4.432 4.576 0.076 14 0 "[ . 1 . 2]" 2
162 1 26 LEU H 1 26 LEU QD 4.000 . 4.500 3.616 3.512 3.969 . 0 0 "[ . 1 . 2]" 2
163 1 26 LEU QD 1 36 GLU H 4.500 . 5.000 3.548 2.506 3.962 . 0 0 "[ . 1 . 2]" 2
164 1 15 GLU H 1 26 LEU HG 4.500 . 5.500 5.581 5.447 5.718 0.218 4 0 "[ . 1 . 2]" 2
165 1 26 LEU HG 1 38 VAL H 4.500 . 5.500 5.405 5.199 5.596 0.096 19 0 "[ . 1 . 2]" 2
166 1 26 LEU QD 1 38 VAL H 4.500 . 5.500 4.904 3.735 5.237 . 0 0 "[ . 1 . 2]" 2
167 1 27 VAL QG 1 28 ARG H 4.000 . 5.500 3.464 3.368 3.565 . 0 0 "[ . 1 . 2]" 2
168 1 13 ILE QG 1 27 VAL HA 5.000 . 6.000 3.205 3.022 3.391 . 0 0 "[ . 1 . 2]" 2
169 1 13 ILE MD 1 27 VAL HA 6.000 . 7.000 5.261 5.128 5.369 . 0 0 "[ . 1 . 2]" 2
170 1 25 TYR QB 1 27 VAL QG 5.000 . 6.500 3.465 3.219 4.083 . 0 0 "[ . 1 . 2]" 2
171 1 28 ARG H 1 28 ARG QD 4.000 . 5.000 4.155 3.430 4.841 . 0 0 "[ . 1 . 2]" 2
172 1 30 LYS H 1 30 LYS QD 4.000 . 5.000 4.381 3.873 4.894 . 0 0 "[ . 1 . 2]" 2
173 1 30 LYS QB 1 31 ASP H 4.000 . 5.000 2.716 2.584 3.452 . 0 0 "[ . 1 . 2]" 2
174 1 30 LYS QB 1 32 GLY H 5.000 2.800 6.000 5.033 4.904 5.285 . 0 0 "[ . 1 . 2]" 2
175 1 31 ASP QB 1 32 GLY H 4.500 . 5.500 3.950 3.898 4.022 . 0 0 "[ . 1 . 2]" 2
176 1 33 GLY QA 1 34 ASP H 4.000 . 5.000 2.749 2.632 2.907 . 0 0 "[ . 1 . 2]" 2
177 1 34 ASP H 1 35 CYS H 4.500 . 5.000 4.450 4.328 4.578 . 0 0 "[ . 1 . 2]" 2
178 1 35 CYS QB 1 36 GLU H 4.000 . 5.000 3.235 2.857 3.550 . 0 0 "[ . 1 . 2]" 2
179 1 36 GLU H 1 36 GLU QG 4.000 . 5.000 3.347 2.586 4.299 . 0 0 "[ . 1 . 2]" 2
180 1 26 LEU QB 1 37 TRP HA 4.500 . 5.500 3.267 3.101 3.371 . 0 0 "[ . 1 . 2]" 2
181 1 26 LEU QD 1 37 TRP HA 5.500 . 6.500 3.504 1.887 3.991 . 0 0 "[ . 1 . 2]" 2
182 1 37 TRP QB 1 38 VAL H 4.500 . 5.500 2.741 2.626 2.932 . 0 0 "[ . 1 . 2]" 2
183 1 37 TRP QB 1 39 LYS HA 4.000 . 5.000 5.044 4.952 5.095 0.095 13 0 "[ . 1 . 2]" 2
184 1 37 TRP HD1 1 38 VAL H 5.000 . 5.500 4.031 3.324 4.281 . 0 0 "[ . 1 . 2]" 2
185 1 36 GLU QB 1 37 TRP HD1 5.000 . 6.000 5.329 4.949 5.714 . 0 0 "[ . 1 . 2]" 2
186 1 37 TRP HD1 1 38 VAL QG 5.000 . 6.000 5.046 4.670 5.416 . 0 0 "[ . 1 . 2]" 2
187 1 13 ILE HB 1 37 TRP HD1 5.500 . 6.000 5.994 5.782 6.042 0.042 17 0 "[ . 1 . 2]" 2
188 1 13 ILE QG 1 37 TRP HD1 5.500 . 6.500 5.897 5.626 5.987 . 0 0 "[ . 1 . 2]" 2
189 1 38 VAL HB 1 39 LYS H 4.500 . 5.000 3.669 3.539 3.868 . 0 0 "[ . 1 . 2]" 2
190 1 38 VAL QG 1 39 LYS H 4.500 . 6.000 1.862 1.808 2.010 . 0 0 "[ . 1 . 2]" 2
191 1 38 VAL QG 1 42 HIS H 5.000 . 6.500 5.450 5.114 5.831 . 0 0 "[ . 1 . 2]" 2
192 1 39 LYS H 1 39 LYS QD 4.000 . 5.000 4.414 3.925 4.743 . 0 0 "[ . 1 . 2]" 2
193 1 39 LYS H 1 39 LYS QG 4.000 . 5.000 4.001 3.961 4.084 . 0 0 "[ . 1 . 2]" 2
194 1 39 LYS QG 1 42 HIS H 5.000 2.300 6.000 3.384 3.058 4.118 . 0 0 "[ . 1 . 2]" 2
195 1 39 LYS QG 1 43 VAL H 5.500 . 6.500 5.983 5.768 6.351 . 0 0 "[ . 1 . 2]" 2
196 1 39 LYS QB 1 41 VAL H 4.500 . 5.500 3.663 3.428 3.875 . 0 0 "[ . 1 . 2]" 2
197 1 39 LYS HA 1 42 HIS QB 5.000 . 6.000 6.129 6.051 6.183 0.183 19 0 "[ . 1 . 2]" 2
198 1 40 GLY QA 1 41 VAL H 4.500 . 5.500 2.690 2.613 2.805 . 0 0 "[ . 1 . 2]" 2
199 1 40 GLY QA 1 42 HIS H 4.500 . 5.500 3.140 3.051 3.247 . 0 0 "[ . 1 . 2]" 2
200 1 40 GLY QA 1 43 VAL H 5.500 . 6.500 6.352 6.215 6.430 . 0 0 "[ . 1 . 2]" 2
201 1 24 GLU QG 1 40 GLY H 5.500 . 6.500 4.142 2.277 4.847 . 0 0 "[ . 1 . 2]" 2
202 1 41 VAL QG 1 42 HIS H 4.500 . 6.000 3.611 3.546 3.680 . 0 0 "[ . 1 . 2]" 2
203 1 41 VAL HA 1 43 VAL H 4.000 . 4.500 4.241 4.180 4.334 . 0 0 "[ . 1 . 2]" 2
204 1 41 VAL HB 1 43 VAL H 4.000 . 4.500 4.626 4.587 4.685 0.185 11 0 "[ . 1 . 2]" 2
205 1 42 HIS QB 1 43 VAL H 4.000 . 5.000 3.882 3.799 3.906 . 0 0 "[ . 1 . 2]" 2
206 1 42 HIS HA 1 42 HIS HD2 4.000 . 4.500 3.105 2.090 4.535 0.035 8 0 "[ . 1 . 2]" 2
207 1 43 VAL H 1 43 VAL QG 4.000 . 5.500 1.942 1.908 2.023 . 0 0 "[ . 1 . 2]" 2
208 1 43 VAL QG 1 45 GLU H 4.500 . 6.000 2.395 2.245 2.609 . 0 0 "[ . 1 . 2]" 2
209 1 43 VAL QG 1 46 ASP H 4.000 3.300 5.500 4.515 4.313 4.691 . 0 0 "[ . 1 . 2]" 2
210 1 44 ALA MB 1 45 GLU H 4.000 . 5.000 3.696 3.681 3.704 . 0 0 "[ . 1 . 2]" 2
211 1 44 ALA MB 1 46 ASP H 4.500 . 5.500 3.732 3.638 3.815 . 0 0 "[ . 1 . 2]" 2
212 1 44 ALA MB 1 47 VAL H 4.000 . 5.000 2.692 2.564 2.869 . 0 0 "[ . 1 . 2]" 2
213 1 44 ALA HA 1 47 VAL HB 5.500 . 6.000 4.614 4.110 4.947 . 0 0 "[ . 1 . 2]" 2
214 1 45 GLU H 1 45 GLU QG 4.500 2.800 5.500 3.651 2.707 4.056 0.093 10 0 "[ . 1 . 2]" 2
215 1 45 GLU QG 1 46 ASP H 4.000 . 5.000 3.379 2.349 3.953 . 0 0 "[ . 1 . 2]" 2
216 1 45 GLU H 1 46 ASP H 4.000 . 4.500 2.765 2.721 2.832 . 0 0 "[ . 1 . 2]" 2
217 1 45 GLU QB 1 46 ASP H 4.000 2.800 5.000 3.105 2.791 3.602 0.009 13 0 "[ . 1 . 2]" 2
218 1 45 GLU HA 1 47 VAL H 4.000 . 4.500 4.480 4.254 4.543 0.043 15 0 "[ . 1 . 2]" 2
219 1 45 GLU HA 1 48 ALA MB 4.500 . 6.000 2.405 2.293 2.593 . 0 0 "[ . 1 . 2]" 2
220 1 45 GLU HA 1 49 LYS H 4.500 . 5.000 3.405 3.064 3.722 . 0 0 "[ . 1 . 2]" 2
221 1 45 GLU H 1 47 VAL H 4.000 . 4.500 4.455 4.301 4.572 0.072 16 0 "[ . 1 . 2]" 2
222 1 46 ASP QB 1 49 LYS H 4.000 2.300 5.000 5.082 5.039 5.144 0.144 17 0 "[ . 1 . 2]" 2
223 1 47 VAL H 1 47 VAL QG 4.000 . 5.000 1.962 1.876 2.103 . 0 0 "[ . 1 . 2]" 2
224 1 47 VAL QG 1 48 ALA H 4.500 . 5.500 3.203 3.075 3.352 . 0 0 "[ . 1 . 2]" 2
225 1 47 VAL HA 1 50 ASP QB 4.500 . 5.500 3.164 2.541 4.000 . 0 0 "[ . 1 . 2]" 2
226 1 47 VAL QG 1 48 ALA HA 5.000 . 6.000 3.618 3.442 3.865 . 0 0 "[ . 1 . 2]" 2
227 1 48 ALA MB 1 49 LYS H 3.500 . 5.000 2.178 2.058 2.265 . 0 0 "[ . 1 . 2]" 2
228 1 48 ALA MB 1 50 ASP H 4.000 . 5.500 4.094 3.978 4.400 . 0 0 "[ . 1 . 2]" 2
229 1 49 LYS H 1 49 LYS QG 3.500 . 4.500 3.633 2.305 4.051 . 0 0 "[ . 1 . 2]" 2
230 1 49 LYS H 1 49 LYS QE 4.000 . 4.500 4.078 2.639 4.492 . 0 0 "[ . 1 . 2]" 2
231 1 49 LYS QB 1 50 ASP H 4.000 . 5.000 2.759 2.492 2.851 . 0 0 "[ . 1 . 2]" 2
232 1 49 LYS QG 1 50 ASP H 4.000 . 5.000 3.985 3.530 4.635 . 0 0 "[ . 1 . 2]" 2
233 1 49 LYS HA 1 52 GLU QB 4.500 . 5.500 5.356 4.221 5.520 0.020 15 0 "[ . 1 . 2]" 2
234 1 49 LYS H 1 51 TYR H 4.500 . 5.000 3.776 3.701 3.847 . 0 0 "[ . 1 . 2]" 2
235 1 50 ASP QB 1 52 GLU H 4.500 . 5.500 5.516 5.389 5.701 0.201 15 0 "[ . 1 . 2]" 2
236 1 50 ASP HA 1 53 ASP QB 4.500 . 5.500 4.135 3.829 4.427 . 0 0 "[ . 1 . 2]" 2
237 1 51 TYR HA 1 54 GLY H 4.500 . 5.000 4.385 4.136 4.786 . 0 0 "[ . 1 . 2]" 2
238 1 51 TYR QB 1 53 ASP H 5.000 . 6.000 4.214 4.083 4.435 . 0 0 "[ . 1 . 2]" 2
239 1 51 TYR H 1 53 ASP H 4.500 . 5.000 3.849 3.530 4.352 . 0 0 "[ . 1 . 2]" 2
240 1 21 LYS QB 1 51 TYR QE 5.000 . 7.000 6.144 5.321 6.584 . 0 0 "[ . 1 . 2]" 2
241 1 21 LYS QG 1 51 TYR QE 5.000 . 7.000 5.073 4.331 5.798 . 0 0 "[ . 1 . 2]" 2
242 1 21 LYS QB 1 51 TYR QD 5.000 . 7.000 7.012 6.326 7.163 0.163 10 0 "[ . 1 . 2]" 2
243 1 21 LYS QG 1 51 TYR QD 5.000 . 7.000 6.346 5.596 7.094 0.094 14 0 "[ . 1 . 2]" 2
244 1 51 TYR QE 1 52 GLU H 4.500 . 6.500 6.306 6.060 6.402 . 0 0 "[ . 1 . 2]" 2
245 1 47 VAL H 1 51 TYR QE 5.000 . 7.000 6.340 6.181 7.037 0.037 17 0 "[ . 1 . 2]" 2
246 1 52 GLU H 1 52 GLU QB 3.500 . 4.500 2.583 2.517 2.669 . 0 0 "[ . 1 . 2]" 2
247 1 52 GLU H 1 52 GLU QG 4.500 . 5.500 2.124 1.926 2.264 . 0 0 "[ . 1 . 2]" 2
248 1 52 GLU HA 1 54 GLY H 4.500 . 5.000 4.283 3.945 4.802 . 0 0 "[ . 1 . 2]" 2
249 1 52 GLU HA 1 56 GLU H 4.500 . 5.000 4.076 3.582 4.312 . 0 0 "[ . 1 . 2]" 2
250 1 52 GLU HA 1 55 LEU H 4.500 . 5.000 4.026 3.721 4.305 . 0 0 "[ . 1 . 2]" 2
251 1 52 GLU H 1 54 GLY H 4.500 . 5.000 3.513 3.389 3.753 . 0 0 "[ . 1 . 2]" 2
252 1 53 ASP HA 1 57 TYR H 4.500 . 5.000 4.921 4.643 5.033 0.033 14 0 "[ . 1 . 2]" 2
253 1 53 ASP QB 1 54 GLY H 4.000 . 5.000 3.026 2.674 3.340 . 0 0 "[ . 1 . 2]" 2
254 1 53 ASP QB 1 55 LEU H 4.500 . 5.500 5.002 4.657 5.222 . 0 0 "[ . 1 . 2]" 2
255 1 53 ASP HA 1 56 GLU H 4.500 . 5.000 4.059 3.457 4.520 . 0 0 "[ . 1 . 2]" 2
256 1 53 ASP H 1 55 LEU H 4.000 . 4.500 4.343 4.074 4.512 0.012 20 0 "[ . 1 . 2]" 2
257 1 54 GLY QA 1 55 LEU H 4.500 . 5.500 2.693 2.569 2.812 . 0 0 "[ . 1 . 2]" 2
258 1 54 GLY QA 1 57 TYR QB 4.500 . 5.500 3.180 2.853 3.355 . 0 0 "[ . 1 . 2]" 2
259 1 54 GLY QA 1 57 TYR H 4.500 . 5.500 4.772 4.449 4.939 . 0 0 "[ . 1 . 2]" 2
260 1 54 GLY QA 1 56 GLU H 4.500 . 5.500 4.749 4.507 4.945 . 0 0 "[ . 1 . 2]" 2
261 1 54 GLY H 1 56 GLU H 4.500 . 5.000 4.513 4.159 4.878 . 0 0 "[ . 1 . 2]" 2
262 1 55 LEU HA 1 56 GLU H 4.500 . 5.000 3.568 3.559 3.574 . 0 0 "[ . 1 . 2]" 2
263 1 55 LEU QB 1 56 GLU H 4.500 . 5.500 2.098 1.926 2.297 . 0 0 "[ . 1 . 2]" 2
264 1 55 LEU QB 1 57 TYR H 5.000 . 6.000 4.694 4.510 4.855 . 0 0 "[ . 1 . 2]" 2
265 1 55 LEU H 1 55 LEU QD 4.500 . 6.000 3.323 2.117 3.782 . 0 0 "[ . 1 . 2]" 2
266 1 55 LEU QD 1 56 GLU H 4.000 . 5.500 3.523 2.810 3.969 . 0 0 "[ . 1 . 2]" 2
267 1 55 LEU H 1 57 TYR H 4.500 . 5.000 4.686 4.450 4.891 . 0 0 "[ . 1 . 2]" 2
268 1 55 LEU HA 1 57 TYR H 4.500 . 5.000 4.136 3.976 4.321 . 0 0 "[ . 1 . 2]" 2
269 1 54 GLY H 1 55 LEU QB 5.000 . 6.000 4.513 4.163 4.812 . 0 0 "[ . 1 . 2]" 2
270 1 54 GLY QA 1 55 LEU QD 5.500 . 6.500 4.257 2.813 5.084 . 0 0 "[ . 1 . 2]" 2
271 1 54 GLY H 1 55 LEU QD 5.500 . 6.500 5.079 3.729 5.843 . 0 0 "[ . 1 . 2]" 2
272 1 56 GLU H 1 56 GLU QG 4.500 . 5.000 2.459 1.952 3.445 . 0 0 "[ . 1 . 2]" 2
273 1 57 TYR HA 1 57 TYR QD 4.000 . 6.000 2.873 2.572 3.026 . 0 0 "[ . 1 . 2]" 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 89
_Distance_constraint_stats_list.Viol_count 216
_Distance_constraint_stats_list.Viol_total 581.773
_Distance_constraint_stats_list.Viol_max 2.145
_Distance_constraint_stats_list.Viol_rms 0.1104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0163
_Distance_constraint_stats_list.Viol_average_violations_only 0.1347
_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 6 GLU 2.811 0.249 5 0 "[ . 1 . 2]"
1 8 ALA 0.011 0.011 9 0 "[ . 1 . 2]"
1 9 GLU 1.012 0.156 20 0 "[ . 1 . 2]"
1 10 VAL 0.904 0.099 14 0 "[ . 1 . 2]"
1 22 ASP 1.649 0.295 19 0 "[ . 1 . 2]"
1 26 LEU 4.264 0.271 9 0 "[ . 1 . 2]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 HIS 0.754 0.118 14 0 "[ . 1 . 2]"
1 44 ALA 0.901 0.084 6 0 "[ . 1 . 2]"
1 47 VAL 0.245 0.050 16 0 "[ . 1 . 2]"
2 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 THR 4.550 0.271 9 0 "[ . 1 . 2]"
2 6 ALA 0.979 0.148 9 0 "[ . 1 . 2]"
2 7 ARG 0.103 0.050 3 0 "[ . 1 . 2]"
2 8 ARG 4.098 0.249 5 0 "[ . 1 . 2]"
2 9 LYS 7.185 2.105 19 1 "[ . 1 . +2]"
2 10 ARG 3.545 2.105 19 1 "[ . 1 . +2]"
2 11 LYS 10.420 2.145 20 3 "[ .- 1 * . +]"
2 12 ALA 4.968 2.145 20 1 "[ . 1 . +]"
2 13 ASP 1.650 0.295 19 0 "[ . 1 . 2]"
2 14 SER 0.688 0.084 6 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 2 4 GLY QA 2 5 THR H 4.500 . 5.500 2.421 2.163 2.909 . 0 0 "[ . 1 . 2]" 3
2 2 4 GLY H 2 5 THR H 5.500 . 6.000 3.076 1.947 4.259 . 0 0 "[ . 1 . 2]" 3
3 2 5 THR H 2 5 THR HB 4.000 . 4.500 3.636 2.754 3.987 . 0 0 "[ . 1 . 2]" 3
4 2 5 THR H 2 5 THR HG1 4.000 . 5.500 2.846 1.866 3.597 . 0 0 "[ . 1 . 2]" 3
5 2 5 THR H 2 6 ALA H 4.500 . 5.000 4.397 4.307 4.563 . 0 0 "[ . 1 . 2]" 3
6 2 5 THR HA 2 6 ALA H 4.500 . 5.000 2.369 2.214 2.509 . 0 0 "[ . 1 . 2]" 3
7 2 5 THR HB 2 6 ALA H 4.500 . 5.000 3.048 2.132 3.953 . 0 0 "[ . 1 . 2]" 3
8 2 5 THR HG1 2 6 ALA H 4.500 . 6.000 3.097 1.939 4.538 . 0 0 "[ . 1 . 2]" 3
9 2 6 ALA HA 2 7 ARG H 3.500 . 4.000 3.085 2.473 3.580 . 0 0 "[ . 1 . 2]" 3
10 2 6 ALA MB 2 7 ARG H 4.500 . 5.500 2.532 1.834 3.726 . 0 0 "[ . 1 . 2]" 3
11 2 6 ALA H 2 7 ARG H 4.500 . 5.000 3.025 1.933 4.431 . 0 0 "[ . 1 . 2]" 3
12 2 7 ARG H 2 7 ARG QG 4.000 . 5.000 2.891 2.005 4.301 . 0 0 "[ . 1 . 2]" 3
13 2 7 ARG H 2 7 ARG QD 4.000 . 5.000 4.073 1.923 5.044 0.044 10 0 "[ . 1 . 2]" 3
14 2 7 ARG HA 2 8 ARG H 4.500 . 5.000 2.559 2.131 3.549 . 0 0 "[ . 1 . 2]" 3
15 2 7 ARG QB 2 8 ARG H 4.500 . 5.500 2.864 1.816 3.795 . 0 0 "[ . 1 . 2]" 3
16 2 7 ARG H 2 8 ARG H 4.500 . 5.000 4.144 3.642 4.648 . 0 0 "[ . 1 . 2]" 3
17 2 7 ARG QD 2 8 ARG H 4.500 . 5.500 4.826 3.186 5.550 0.050 3 0 "[ . 1 . 2]" 3
18 2 7 ARG QG 2 8 ARG H 5.000 . 6.000 3.644 1.935 4.411 . 0 0 "[ . 1 . 2]" 3
19 2 8 ARG H 2 8 ARG QG 4.000 . 5.000 3.199 2.026 4.193 . 0 0 "[ . 1 . 2]" 3
20 2 8 ARG H 2 8 ARG QD 4.000 . 5.000 3.838 1.912 4.893 . 0 0 "[ . 1 . 2]" 3
21 2 8 ARG HA 2 9 LYS H 5.000 . 5.500 2.939 2.098 3.596 . 0 0 "[ . 1 . 2]" 3
22 2 8 ARG QB 2 9 LYS H 4.500 . 5.500 2.909 2.009 4.074 . 0 0 "[ . 1 . 2]" 3
23 2 8 ARG H 2 9 LYS H 4.000 . 4.500 3.556 2.470 4.641 0.141 19 0 "[ . 1 . 2]" 3
24 2 8 ARG QD 2 9 LYS H 4.500 . 5.500 4.242 2.027 5.569 0.069 7 0 "[ . 1 . 2]" 3
25 2 8 ARG QG 2 9 LYS H 4.000 . 5.000 3.408 1.877 4.800 . 0 0 "[ . 1 . 2]" 3
26 2 9 LYS H 2 9 LYS HA 4.500 2.800 5.000 2.887 2.374 2.951 0.426 14 0 "[ . 1 . 2]" 3
27 2 9 LYS H 2 9 LYS QB 4.500 2.800 5.500 2.813 2.608 3.141 0.192 5 0 "[ . 1 . 2]" 3
28 2 9 LYS H 2 9 LYS QG 4.500 2.800 5.500 3.295 2.639 4.281 0.161 19 0 "[ . 1 . 2]" 3
29 2 9 LYS H 2 9 LYS QD 4.500 2.800 5.500 4.617 3.696 6.407 0.907 19 1 "[ . 1 . +2]" 3
30 2 9 LYS HA 2 10 ARG H 4.500 2.800 5.000 2.789 2.604 3.469 0.196 20 0 "[ . 1 . 2]" 3
31 2 9 LYS QB 2 10 ARG H 4.000 . 5.000 2.494 1.835 4.074 . 0 0 "[ . 1 . 2]" 3
32 2 9 LYS H 2 10 ARG H 4.500 2.800 5.000 3.859 2.699 4.378 0.101 12 0 "[ . 1 . 2]" 3
33 2 9 LYS QG 2 10 ARG H 4.500 2.800 5.500 3.949 3.402 4.490 . 0 0 "[ . 1 . 2]" 3
34 2 9 LYS QD 2 10 ARG H 4.500 2.800 5.500 4.390 3.553 7.605 2.105 19 1 "[ . 1 . +2]" 3
35 2 10 ARG H 2 10 ARG QG 4.000 . 5.000 2.181 1.932 2.484 . 0 0 "[ . 1 . 2]" 3
36 2 10 ARG H 2 10 ARG QD 4.000 . 5.000 3.969 3.867 4.318 . 0 0 "[ . 1 . 2]" 3
37 2 10 ARG HA 2 11 LYS H 4.000 2.800 4.500 3.461 3.421 3.506 . 0 0 "[ . 1 . 2]" 3
38 2 10 ARG QB 2 11 LYS H 4.500 2.800 5.500 3.555 3.440 3.675 . 0 0 "[ . 1 . 2]" 3
39 2 10 ARG H 2 11 LYS H 4.000 . 4.500 2.554 1.893 2.860 . 0 0 "[ . 1 . 2]" 3
40 2 10 ARG QD 2 11 LYS H 4.500 2.800 5.500 4.317 3.839 4.610 . 0 0 "[ . 1 . 2]" 3
41 2 10 ARG QG 2 11 LYS H 4.000 . 5.000 2.307 1.949 2.583 . 0 0 "[ . 1 . 2]" 3
42 2 11 LYS H 2 11 LYS QG 4.500 . 5.500 3.457 0.964 6.696 1.196 20 3 "[ .- 1 * . +]" 3
43 2 11 LYS H 2 11 LYS QD 4.500 . 5.500 4.113 2.378 7.421 1.921 20 1 "[ . 1 . +]" 3
44 2 11 LYS HA 2 12 ALA H 3.500 . 4.000 2.291 2.140 2.680 . 0 0 "[ . 1 . 2]" 3
45 2 11 LYS QB 2 12 ALA H 4.000 . 5.000 3.738 3.570 4.011 . 0 0 "[ . 1 . 2]" 3
46 2 11 LYS H 2 12 ALA H 4.500 . 5.000 3.218 2.526 3.570 . 0 0 "[ . 1 . 2]" 3
47 2 11 LYS QG 2 12 ALA H 4.500 . 5.500 4.563 1.387 7.339 1.839 20 1 "[ . 1 . +]" 3
48 2 11 LYS QD 2 12 ALA H 4.500 . 5.500 4.970 2.998 7.645 2.145 20 1 "[ . 1 . +]" 3
49 2 11 LYS QB 2 13 ASP H 4.000 . 5.000 3.681 2.923 5.001 0.001 17 0 "[ . 1 . 2]" 3
50 2 12 ALA HA 2 13 ASP H 4.500 . 5.000 3.153 2.171 3.508 . 0 0 "[ . 1 . 2]" 3
51 2 12 ALA H 2 13 ASP H 4.500 . 5.000 3.049 2.247 4.477 . 0 0 "[ . 1 . 2]" 3
52 2 12 ALA MB 2 14 SER H 4.500 . 6.000 4.503 3.323 6.006 0.006 19 0 "[ . 1 . 2]" 3
53 2 13 ASP HA 2 14 SER H 4.500 . 5.000 2.811 2.163 3.555 . 0 0 "[ . 1 . 2]" 3
54 2 13 ASP QB 2 14 SER H 4.500 . 5.500 3.662 2.003 4.050 . 0 0 "[ . 1 . 2]" 3
55 2 13 ASP H 2 14 SER H 4.500 . 5.000 2.991 1.997 4.433 . 0 0 "[ . 1 . 2]" 3
56 1 6 GLU H 2 8 ARG QG 6.500 . 7.000 5.923 4.275 7.009 0.009 14 0 "[ . 1 . 2]" 3
57 1 6 GLU H 2 8 ARG H 6.500 . 7.000 7.140 7.065 7.249 0.249 5 0 "[ . 1 . 2]" 3
58 1 8 ALA MB 2 8 ARG HA 6.000 . 7.500 4.059 2.689 5.996 . 0 0 "[ . 1 . 2]" 3
59 1 8 ALA MB 2 8 ARG HE 5.500 . 7.000 5.380 2.018 6.936 . 0 0 "[ . 1 . 2]" 3
60 1 8 ALA MB 2 8 ARG QB 5.000 . 6.500 3.353 1.835 5.230 . 0 0 "[ . 1 . 2]" 3
61 1 8 ALA MB 2 8 ARG QG 5.000 . 6.500 3.706 1.789 5.011 0.011 9 0 "[ . 1 . 2]" 3
62 1 8 ALA H 2 8 ARG QB 6.500 . 7.000 5.096 3.435 6.351 . 0 0 "[ . 1 . 2]" 3
63 1 8 ALA H 2 8 ARG H 6.500 . 7.000 4.864 4.455 5.466 . 0 0 "[ . 1 . 2]" 3
64 1 9 GLU H 2 8 ARG QB 5.500 . 6.500 5.812 4.661 6.588 0.088 9 0 "[ . 1 . 2]" 3
65 1 9 GLU H 2 8 ARG QD 5.500 . 6.500 5.834 3.761 6.605 0.105 11 0 "[ . 1 . 2]" 3
66 1 9 GLU HA 2 5 THR HA 4.000 2.800 4.500 4.342 4.061 4.656 0.156 20 0 "[ . 1 . 2]" 3
67 1 10 VAL QG 2 5 THR HA 6.000 . 7.500 4.299 3.744 4.554 . 0 0 "[ . 1 . 2]" 3
68 1 10 VAL QG 2 5 THR HB 5.500 . 7.000 5.563 4.739 6.078 . 0 0 "[ . 1 . 2]" 3
69 1 10 VAL H 2 5 THR HA 5.000 . 5.500 5.541 5.432 5.599 0.099 14 0 "[ . 1 . 2]" 3
70 1 10 VAL QG 2 7 ARG QB 6.000 . 7.500 6.139 5.301 7.079 . 0 0 "[ . 1 . 2]" 3
71 1 26 LEU QD 2 5 THR H 5.000 . 6.500 6.664 6.551 6.771 0.271 9 0 "[ . 1 . 2]" 3
72 1 26 LEU QD 2 6 ALA H 6.000 . 7.500 7.338 6.476 7.648 0.148 9 0 "[ . 1 . 2]" 3
73 1 38 VAL QG 2 8 ARG QB 6.000 . 7.500 4.821 3.160 6.435 . 0 0 "[ . 1 . 2]" 3
74 1 38 VAL QG 2 8 ARG QG 6.000 . 7.500 4.977 2.681 6.628 . 0 0 "[ . 1 . 2]" 3
75 1 22 ASP H 2 13 ASP QB 5.000 . 6.000 6.025 5.249 6.295 0.295 19 0 "[ . 1 . 2]" 3
76 1 42 HIS QB 2 9 LYS QB 6.000 . 7.000 6.911 5.719 7.118 0.118 14 0 "[ . 1 . 2]" 3
77 1 44 ALA MB 2 14 SER QB 5.000 . 6.500 6.266 5.444 6.559 0.059 12 0 "[ . 1 . 2]" 3
78 1 44 ALA MB 2 14 SER HA 5.000 . 6.500 6.335 5.988 6.584 0.084 6 0 "[ . 1 . 2]" 3
79 1 44 ALA MB 2 10 ARG HE 6.000 . 7.500 6.314 4.631 7.507 0.007 10 0 "[ . 1 . 2]" 3
80 1 44 ALA MB 2 10 ARG QB 6.000 . 7.500 6.788 5.322 7.519 0.019 2 0 "[ . 1 . 2]" 3
81 1 44 ALA MB 2 10 ARG QG 6.000 . 7.500 5.181 3.517 6.151 . 0 0 "[ . 1 . 2]" 3
82 1 44 ALA MB 2 10 ARG QD 6.000 . 7.500 5.957 3.648 7.513 0.013 2 0 "[ . 1 . 2]" 3
83 1 44 ALA MB 2 11 LYS QB 6.000 . 7.500 4.685 4.061 5.324 . 0 0 "[ . 1 . 2]" 3
84 1 44 ALA MB 2 11 LYS QG 6.500 . 8.000 5.257 2.610 6.622 . 0 0 "[ . 1 . 2]" 3
85 1 44 ALA MB 2 11 LYS HA 6.000 . 7.500 3.895 3.398 4.226 . 0 0 "[ . 1 . 2]" 3
86 1 44 ALA H 2 11 LYS HA 6.500 2.300 7.000 6.470 5.606 7.009 0.009 9 0 "[ . 1 . 2]" 3
87 1 44 ALA H 2 11 LYS QB 6.500 . 7.000 6.731 5.854 7.080 0.080 5 0 "[ . 1 . 2]" 3
88 1 47 VAL QG 2 14 SER QB 6.000 . 7.500 6.893 6.449 7.314 . 0 0 "[ . 1 . 2]" 3
89 1 47 VAL QG 2 14 SER HA 6.000 . 7.500 7.381 6.767 7.550 0.050 16 0 "[ . 1 . 2]" 3
stop_
save_
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