NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389116 |
1nh5   |
5029 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nh5
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 518
_Distance_constraint_stats_list.Viol_count 1172
_Distance_constraint_stats_list.Viol_total 6660.058
_Distance_constraint_stats_list.Viol_max 1.587
_Distance_constraint_stats_list.Viol_rms 0.1223
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0321
_Distance_constraint_stats_list.Viol_average_violations_only 0.2841
_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 1 LYS 4.963 0.851 6 3 "[- .+ 1 .* 2]"
1 2 ASP 2.756 0.382 8 0 "[ . 1 . 2]"
1 3 GLY 0.062 0.034 8 0 "[ . 1 . 2]"
1 4 TYR 2.158 0.362 8 0 "[ . 1 . 2]"
1 5 PRO 8.055 0.552 15 2 "[ . 1 + - 2]"
1 6 VAL 20.258 1.155 13 13 "[ ** .** *1-*+ *****2]"
1 7 ASP 21.591 1.122 6 11 "[ * *-+ 1***** * *2]"
1 8 SER 3.084 0.346 10 0 "[ . 1 . 2]"
1 9 LYS 13.021 1.122 6 10 "[ * *-+ 1****. * *2]"
1 10 GLY 15.943 1.155 13 14 "[** *** *1**+ *****2]"
1 11 CYS 53.338 1.587 7 20 [******+*****-*******]
1 12 LYS 9.226 0.795 14 2 "[ -. 1 +. 2]"
1 13 LEU 13.675 0.953 8 11 "[* *** +*** . * **]"
1 14 SER 12.892 1.215 19 8 "[** * 1 * . *-+*]"
1 15 CYS 19.959 1.037 18 10 "[ *.****1-** . *+ 2]"
1 16 VAL 2.653 0.406 19 0 "[ . 1 . 2]"
1 17 ALA 10.938 0.684 18 3 "[ . * 1- . + 2]"
1 18 ASN 5.969 0.523 13 2 "[ . 1 -+ . 2]"
1 19 ASN 12.899 0.934 12 4 "[ .* 1 +* . * 2]"
1 20 TYR 0.238 0.076 18 0 "[ . 1 . 2]"
1 21 CYS 5.401 0.814 19 1 "[ . 1 . +2]"
1 22 ASP 4.571 0.934 12 1 "[ . 1 + . 2]"
1 23 ASN 9.515 0.899 12 3 "[ .* 1 + . - 2]"
1 24 GLN 13.837 0.814 19 1 "[ . 1 . +2]"
1 25 CYS 9.346 0.927 12 6 "[ .*- 1 +* * * 2]"
1 26 LYS 33.449 0.927 12 11 "[* **** 1-+* * **2]"
1 27 MET 15.596 0.670 5 5 "[ + * - *. * 2]"
1 28 LYS 6.300 0.454 5 0 "[ . 1 . 2]"
1 29 LYS 7.298 0.454 5 0 "[ . 1 . 2]"
1 30 ALA 14.073 0.621 14 4 "[ . - 1 * +. * 2]"
1 31 SER 1.359 0.252 3 0 "[ . 1 . 2]"
1 32 GLY 9.568 0.827 19 6 "[* * 1-* * +2]"
1 33 GLY 0.524 0.245 7 0 "[ . 1 . 2]"
1 34 HIS 0.966 0.293 10 0 "[ . 1 . 2]"
1 35 CYS 1.593 0.437 6 0 "[ . 1 . 2]"
1 36 TYR 9.966 0.465 6 0 "[ . 1 . 2]"
1 37 ALA 3.630 0.321 6 0 "[ . 1 . 2]"
1 38 MET 4.445 0.321 6 0 "[ . 1 . 2]"
1 39 SER 13.553 1.215 19 11 "[** * * 1*** . *-+*]"
1 40 CYS 17.432 0.932 9 12 "[* ** *-+** *. ***]"
1 41 TYR 11.883 0.416 16 0 "[ . 1 . 2]"
1 42 CYS 5.879 0.293 9 0 "[ . 1 . 2]"
1 43 GLU 3.901 0.218 8 0 "[ . 1 . 2]"
1 44 GLY 0.898 0.382 8 0 "[ . 1 . 2]"
1 45 LEU 29.187 0.928 8 17 "[****.**+*****-.*** *]"
1 46 PRO 23.235 0.702 18 7 "[ - .** 1** *. + 2]"
1 47 GLU 11.694 0.851 6 3 "[- .+ 1 .* 2]"
1 48 ASN 6.002 0.416 16 0 "[ . 1 . 2]"
1 49 ALA 6.815 0.702 18 2 "[ . 1- . + 2]"
1 50 LYS 0.427 0.135 10 0 "[ . 1 . 2]"
1 51 VAL 11.473 0.928 8 16 "[****.* +*****-.*** *]"
1 52 SER 11.917 0.789 5 10 "[ **+* **- *. * *]"
1 53 ASP 3.876 0.191 15 0 "[ . 1 . 2]"
1 54 SER 12.672 0.765 7 8 "[ * . +* * ** *-2]"
1 55 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 THR 15.143 0.765 7 9 "[ * . +*-* ** **2]"
1 57 ASN 12.001 0.789 5 10 "[ **+* **- *. * *]"
1 58 ILE 18.825 1.587 7 13 "[ * * +*-** **.** **]"
1 59 CYS 15.992 1.349 13 13 "[ **.** -* *+*** **2]"
1 60 GLY 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 34 HIS HA 1 35 CYS H . . 3.030 2.464 2.302 2.680 . 0 0 "[ . 1 . 2]" 1
2 1 18 ASN HA 1 35 CYS H . . 3.810 2.953 2.240 4.247 0.437 6 0 "[ . 1 . 2]" 1
3 1 35 CYS H 1 35 CYS HB3 . . 4.110 2.430 2.351 2.530 . 0 0 "[ . 1 . 2]" 1
4 1 34 HIS HB2 1 35 CYS H . . 4.170 3.660 2.545 4.143 . 0 0 "[ . 1 . 2]" 1
5 1 35 CYS H 1 36 TYR H . . 5.000 4.178 3.963 4.355 . 0 0 "[ . 1 . 2]" 1
6 1 36 TYR H 1 41 TYR H . . 5.000 2.478 2.280 2.695 . 0 0 "[ . 1 . 2]" 1
7 1 34 HIS H 1 41 TYR H . . 4.570 3.646 3.450 3.906 . 0 0 "[ . 1 . 2]" 1
8 1 40 CYS HA 1 41 TYR H . . 3.540 2.261 2.225 2.303 . 0 0 "[ . 1 . 2]" 1
9 1 40 CYS HB2 1 41 TYR H . . 4.370 4.491 4.369 4.583 0.213 2 0 "[ . 1 . 2]" 1
10 1 41 TYR H 1 41 TYR HB2 . . 3.880 2.454 2.314 2.732 . 0 0 "[ . 1 . 2]" 1
11 1 13 LEU H 1 40 CYS H . . 5.000 3.602 2.684 5.079 0.079 6 0 "[ . 1 . 2]" 1
12 1 12 LYS H 1 13 LEU H . . 5.000 4.440 3.440 4.661 . 0 0 "[ . 1 . 2]" 1
13 1 12 LYS HA 1 13 LEU H . . 2.950 2.481 2.252 2.698 . 0 0 "[ . 1 . 2]" 1
14 1 12 LYS HB3 1 13 LEU H . . 4.040 2.858 2.193 3.932 . 0 0 "[ . 1 . 2]" 1
15 1 13 LEU H 1 13 LEU QB . . 3.640 2.632 2.109 3.264 . 0 0 "[ . 1 . 2]" 1
16 1 18 ASN HD21 1 19 ASN H . . 5.000 4.834 3.959 5.523 0.523 13 2 "[ . 1 -+ . 2]" 1
17 1 19 ASN H 1 19 ASN HD22 . . 5.000 3.734 2.949 4.429 . 0 0 "[ . 1 . 2]" 1
18 1 19 ASN H 1 20 TYR QB . . 5.000 4.045 3.708 4.185 . 0 0 "[ . 1 . 2]" 1
19 1 18 ASN H 1 19 ASN H . . 4.790 2.587 2.469 2.706 . 0 0 "[ . 1 . 2]" 1
20 1 19 ASN H 1 20 TYR H . . 3.930 2.535 2.313 2.624 . 0 0 "[ . 1 . 2]" 1
21 1 18 ASN HB3 1 19 ASN H . . 4.310 3.650 3.511 3.834 . 0 0 "[ . 1 . 2]" 1
22 1 18 ASN HB2 1 19 ASN H . . 3.340 2.590 2.437 2.808 . 0 0 "[ . 1 . 2]" 1
23 1 17 ALA MB 1 19 ASN H . . 5.010 3.015 2.815 3.195 . 0 0 "[ . 1 . 2]" 1
24 1 35 CYS HA 1 36 TYR H . . 3.730 2.294 2.233 2.426 . 0 0 "[ . 1 . 2]" 1
25 1 36 TYR H 1 36 TYR HB3 . . 4.130 2.441 2.327 2.661 . 0 0 "[ . 1 . 2]" 1
26 1 36 TYR H 1 39 SER H . . 4.390 3.599 2.964 4.556 0.166 6 0 "[ . 1 . 2]" 1
27 1 4 TYR QD 1 36 TYR H . . 6.000 5.166 4.566 5.728 . 0 0 "[ . 1 . 2]" 1
28 1 36 TYR H 1 36 TYR HB2 . . 4.380 2.460 2.241 2.849 . 0 0 "[ . 1 . 2]" 1
29 1 36 TYR H 1 40 CYS HA . . 5.000 3.334 3.039 3.548 . 0 0 "[ . 1 . 2]" 1
30 1 36 TYR H 1 41 TYR HB2 . . 5.000 3.212 2.994 3.484 . 0 0 "[ . 1 . 2]" 1
31 1 36 TYR HB3 1 37 ALA H . . 5.000 3.852 3.390 4.339 . 0 0 "[ . 1 . 2]" 1
32 1 37 ALA H 1 38 MET H . . 3.920 2.829 2.659 3.134 . 0 0 "[ . 1 . 2]" 1
33 1 36 TYR QD 1 37 ALA H . . 5.520 3.269 2.958 3.829 . 0 0 "[ . 1 . 2]" 1
34 1 36 TYR HA 1 37 ALA H . . 3.850 2.362 2.189 2.491 . 0 0 "[ . 1 . 2]" 1
35 1 18 ASN H 1 18 ASN HD21 . . 4.850 3.568 2.300 4.400 . 0 0 "[ . 1 . 2]" 1
36 1 18 ASN H 1 18 ASN HB3 . . 4.080 3.546 3.515 3.563 . 0 0 "[ . 1 . 2]" 1
37 1 18 ASN H 1 18 ASN HB2 . . 3.620 2.430 2.267 2.577 . 0 0 "[ . 1 . 2]" 1
38 1 18 ASN H 1 35 CYS HB3 . . 5.000 4.145 3.474 5.013 0.013 11 0 "[ . 1 . 2]" 1
39 1 17 ALA MB 1 18 ASN H . . 4.900 2.531 2.369 2.841 . 0 0 "[ . 1 . 2]" 1
40 1 39 SER HA 1 40 CYS H . . 3.520 2.473 2.267 2.681 . 0 0 "[ . 1 . 2]" 1
41 1 39 SER QB 1 40 CYS H . . 4.320 2.594 2.205 3.119 . 0 0 "[ . 1 . 2]" 1
42 1 15 CYS H 1 40 CYS H . . 5.000 3.727 2.362 5.811 0.811 18 2 "[ . - 1 . + 2]" 1
43 1 40 CYS H 1 40 CYS HB2 . . 3.770 2.635 2.516 2.732 . 0 0 "[ . 1 . 2]" 1
44 1 12 LYS HB3 1 40 CYS H . . 5.000 4.634 3.005 5.795 0.795 14 2 "[ -. 1 +. 2]" 1
45 1 13 LEU QB 1 40 CYS H . . 4.070 4.037 2.540 5.002 0.932 9 8 "[* * -+** . **]" 1
46 1 2 ASP H 1 44 GLY H . . 5.000 4.837 4.455 5.382 0.382 8 0 "[ . 1 . 2]" 1
47 1 1 LYS QB 1 2 ASP H . . 3.980 3.365 2.344 4.077 0.097 13 0 "[ . 1 . 2]" 1
48 1 2 ASP H 1 45 LEU H . . 5.000 4.893 4.701 5.063 0.063 13 0 "[ . 1 . 2]" 1
49 1 2 ASP H 1 3 GLY H . . 5.000 4.364 4.196 4.500 . 0 0 "[ . 1 . 2]" 1
50 1 1 LYS HA 1 2 ASP H . . 3.110 2.321 2.179 2.637 . 0 0 "[ . 1 . 2]" 1
51 1 2 ASP H 1 2 ASP HB3 . . 4.150 3.859 3.715 3.920 . 0 0 "[ . 1 . 2]" 1
52 1 2 ASP H 1 2 ASP HB2 . . 3.640 2.856 2.586 2.983 . 0 0 "[ . 1 . 2]" 1
53 1 4 TYR H 1 52 SER H . . 4.570 2.998 2.738 3.208 . 0 0 "[ . 1 . 2]" 1
54 1 3 GLY H 1 4 TYR H . . 5.000 4.355 4.282 4.413 . 0 0 "[ . 1 . 2]" 1
55 1 4 TYR H 1 4 TYR QE . . 4.550 4.354 4.059 4.715 0.165 8 0 "[ . 1 . 2]" 1
56 1 4 TYR H 1 41 TYR QE . . 5.760 5.015 4.743 5.408 . 0 0 "[ . 1 . 2]" 1
57 1 34 HIS H 1 41 TYR HA . . 5.000 4.817 4.646 5.080 0.080 10 0 "[ . 1 . 2]" 1
58 1 3 GLY HA3 1 4 TYR H . . 3.630 2.362 2.217 2.482 . 0 0 "[ . 1 . 2]" 1
59 1 4 TYR H 1 52 SER QB . . 5.000 3.631 3.320 4.123 . 0 0 "[ . 1 . 2]" 1
60 1 4 TYR H 1 4 TYR QB . . 3.870 2.466 2.344 2.584 . 0 0 "[ . 1 . 2]" 1
61 1 34 HIS H 1 42 CYS HA . . 5.000 3.546 3.345 3.693 . 0 0 "[ . 1 . 2]" 1
62 1 21 CYS QB 1 34 HIS H . . 5.000 4.212 3.719 4.590 . 0 0 "[ . 1 . 2]" 1
63 1 34 HIS H 1 41 TYR HB2 . . 4.720 4.626 4.379 5.013 0.293 10 0 "[ . 1 . 2]" 1
64 1 4 TYR H 1 51 VAL HB . . 3.940 2.865 2.267 3.432 . 0 0 "[ . 1 . 2]" 1
65 1 4 TYR H 1 51 VAL MG2 . . 5.410 3.659 3.296 4.334 . 0 0 "[ . 1 . 2]" 1
66 1 25 CYS H 1 26 LYS QE . . 5.760 5.810 4.638 6.687 0.927 12 6 "[ .*- 1 +* * * 2]" 1
67 1 24 GLN H 1 25 CYS H . . 3.790 2.393 2.218 2.703 . 0 0 "[ . 1 . 2]" 1
68 1 25 CYS H 1 26 LYS H . . 3.780 2.512 2.365 2.717 . 0 0 "[ . 1 . 2]" 1
69 1 16 VAL H 1 17 ALA H . . 3.180 2.127 1.982 2.456 . 0 0 "[ . 1 . 2]" 1
70 1 16 VAL H 1 20 TYR QD . . 6.000 3.169 2.528 3.801 . 0 0 "[ . 1 . 2]" 1
71 1 24 GLN HA 1 25 CYS H . . 4.620 3.537 3.457 3.574 . 0 0 "[ . 1 . 2]" 1
72 1 25 CYS H 1 25 CYS HB2 . . 3.530 2.405 2.340 2.601 . 0 0 "[ . 1 . 2]" 1
73 1 25 CYS H 1 25 CYS HB3 . . 3.880 3.564 3.550 3.590 . 0 0 "[ . 1 . 2]" 1
74 1 16 VAL H 1 16 VAL HB . . 4.290 2.918 2.330 3.774 . 0 0 "[ . 1 . 2]" 1
75 1 24 GLN QG 1 25 CYS H . . 5.000 3.795 2.275 4.380 . 0 0 "[ . 1 . 2]" 1
76 1 16 VAL H 1 17 ALA MB . . 4.790 3.690 3.311 4.270 . 0 0 "[ . 1 . 2]" 1
77 1 16 VAL H 1 16 VAL MG2 . . 4.500 2.689 2.063 3.943 . 0 0 "[ . 1 . 2]" 1
78 1 25 CYS H 1 27 MET H . . 5.000 3.834 3.613 4.039 . 0 0 "[ . 1 . 2]" 1
79 1 20 TYR QB 1 22 ASP H . . 5.000 4.723 4.618 4.912 . 0 0 "[ . 1 . 2]" 1
80 1 20 TYR H 1 22 ASP H . . 5.000 4.116 3.854 4.465 . 0 0 "[ . 1 . 2]" 1
81 1 21 CYS H 1 22 ASP H . . 3.940 2.575 2.301 2.734 . 0 0 "[ . 1 . 2]" 1
82 1 22 ASP H 1 22 ASP HB2 . . 3.490 2.354 2.278 2.483 . 0 0 "[ . 1 . 2]" 1
83 1 21 CYS QB 1 22 ASP H . . 4.310 2.650 2.498 2.832 . 0 0 "[ . 1 . 2]" 1
84 1 22 ASP H 1 23 ASN H . . 3.920 2.728 2.620 2.921 . 0 0 "[ . 1 . 2]" 1
85 1 19 ASN HA 1 22 ASP H . . 4.060 3.404 3.122 4.065 0.005 12 0 "[ . 1 . 2]" 1
86 1 22 ASP H 1 22 ASP HB3 . . 3.480 2.563 2.439 2.648 . 0 0 "[ . 1 . 2]" 1
87 1 51 VAL H 1 52 SER H . . 5.000 4.450 4.374 4.499 . 0 0 "[ . 1 . 2]" 1
88 1 51 VAL HA 1 52 SER H . . 3.420 2.358 2.285 2.504 . 0 0 "[ . 1 . 2]" 1
89 1 52 SER H 1 52 SER QB . . 3.690 2.235 2.127 2.358 . 0 0 "[ . 1 . 2]" 1
90 1 4 TYR QB 1 52 SER H . . 4.340 2.892 2.630 3.238 . 0 0 "[ . 1 . 2]" 1
91 1 51 VAL HB 1 52 SER H . . 3.300 2.934 2.662 3.200 . 0 0 "[ . 1 . 2]" 1
92 1 51 VAL MG1 1 52 SER H . . 5.240 4.065 3.808 4.165 . 0 0 "[ . 1 . 2]" 1
93 1 6 VAL H 1 52 SER H . . 5.000 4.713 4.090 5.320 0.320 6 0 "[ . 1 . 2]" 1
94 1 51 VAL MG2 1 52 SER H . . 5.070 3.530 3.220 4.049 . 0 0 "[ . 1 . 2]" 1
95 1 53 ASP H 1 54 SER H . . 3.650 2.488 2.258 2.888 . 0 0 "[ . 1 . 2]" 1
96 1 52 SER QB 1 53 ASP H . . 4.870 3.570 3.345 3.714 . 0 0 "[ . 1 . 2]" 1
97 1 53 ASP H 1 53 ASP HB3 . . 4.040 3.251 3.022 3.433 . 0 0 "[ . 1 . 2]" 1
98 1 53 ASP H 1 53 ASP HB2 . . 4.240 3.807 3.701 3.889 . 0 0 "[ . 1 . 2]" 1
99 1 47 GLU H 1 48 ASN H . . 3.560 2.499 2.367 2.613 . 0 0 "[ . 1 . 2]" 1
100 1 47 GLU H 1 49 ALA H . . 4.930 4.204 3.998 4.359 . 0 0 "[ . 1 . 2]" 1
101 1 46 PRO HA 1 47 GLU H . . 2.950 2.388 2.234 2.433 . 0 0 "[ . 1 . 2]" 1
102 1 47 GLU H 1 47 GLU HG3 . . 3.610 2.953 2.383 3.577 . 0 0 "[ . 1 . 2]" 1
103 1 47 GLU H 1 47 GLU HG2 . . 3.260 3.003 2.206 3.667 0.407 19 0 "[ . 1 . 2]" 1
104 1 44 GLY H 1 45 LEU H . . 5.000 2.597 2.279 2.896 . 0 0 "[ . 1 . 2]" 1
105 1 43 GLU HB2 1 44 GLY H . . 5.000 4.364 4.169 4.580 . 0 0 "[ . 1 . 2]" 1
106 1 44 GLY H 1 45 LEU QB . . 5.000 4.430 4.230 4.602 . 0 0 "[ . 1 . 2]" 1
107 1 2 ASP HA 1 44 GLY H . . 4.190 2.996 2.780 3.317 . 0 0 "[ . 1 . 2]" 1
108 1 6 VAL HB 1 11 CYS H . . 5.000 5.474 4.338 6.036 1.036 9 12 "[ ** . * +1*** ***-*2]" 1
109 1 30 ALA MB 1 44 GLY H . . 6.000 4.005 3.694 4.336 . 0 0 "[ . 1 . 2]" 1
110 1 10 GLY H 1 11 CYS H . . 3.310 3.783 3.459 3.961 0.651 1 9 "[+* * *1 *- .*** 2]" 1
111 1 55 ALA H 1 56 THR H . . 3.370 2.798 2.675 2.880 . 0 0 "[ . 1 . 2]" 1
112 1 54 SER HA 1 55 ALA H . . 3.520 2.770 2.538 3.050 . 0 0 "[ . 1 . 2]" 1
113 1 32 GLY HA2 1 33 GLY H . . 3.470 2.762 2.658 2.942 . 0 0 "[ . 1 . 2]" 1
114 1 10 GLY HA3 1 11 CYS H . . 4.600 2.550 2.433 2.711 . 0 0 "[ . 1 . 2]" 1
115 1 11 CYS H 1 11 CYS QB . . 3.520 2.503 2.284 2.702 . 0 0 "[ . 1 . 2]" 1
116 1 22 ASP HB2 1 33 GLY H . . 5.000 3.918 3.380 4.798 . 0 0 "[ . 1 . 2]" 1
117 1 43 GLU HB3 1 44 GLY H . . 4.340 3.469 3.041 4.146 . 0 0 "[ . 1 . 2]" 1
118 1 32 GLY H 1 33 GLY H . . 5.000 4.338 4.298 4.383 . 0 0 "[ . 1 . 2]" 1
119 1 22 ASP HA 1 33 GLY H . . 3.500 3.041 2.732 3.617 0.117 8 0 "[ . 1 . 2]" 1
120 1 57 ASN H 1 57 ASN QB . . 3.860 2.676 2.290 3.059 . 0 0 "[ . 1 . 2]" 1
121 1 56 THR MG 1 57 ASN H . . 5.130 3.857 3.366 4.257 . 0 0 "[ . 1 . 2]" 1
122 1 56 THR HA 1 57 ASN H . . 3.310 2.922 2.327 3.642 0.332 7 0 "[ . 1 . 2]" 1
123 1 49 ALA HA 1 50 LYS H . . 2.780 2.240 2.190 2.375 . 0 0 "[ . 1 . 2]" 1
124 1 50 LYS H 1 50 LYS HG2 . . 4.580 4.141 3.151 4.681 0.101 6 0 "[ . 1 . 2]" 1
125 1 49 ALA MB 1 50 LYS H . . 4.400 3.257 2.778 3.727 . 0 0 "[ . 1 . 2]" 1
126 1 49 ALA H 1 50 LYS H . . 4.710 4.443 3.972 4.638 . 0 0 "[ . 1 . 2]" 1
127 1 7 ASP H 1 9 LYS H . . 5.000 2.685 2.219 3.459 . 0 0 "[ . 1 . 2]" 1
128 1 6 VAL H 1 7 ASP H . . 5.000 4.188 3.573 4.399 . 0 0 "[ . 1 . 2]" 1
129 1 50 LYS H 1 50 LYS HB3 . . 3.060 2.520 2.284 3.195 0.135 10 0 "[ . 1 . 2]" 1
130 1 7 ASP H 1 10 GLY H . . 4.680 2.579 2.366 3.422 . 0 0 "[ . 1 . 2]" 1
131 1 6 VAL HA 1 7 ASP H . . 3.470 2.221 2.190 2.321 . 0 0 "[ . 1 . 2]" 1
132 1 7 ASP H 1 13 LEU QD . . 7.400 5.576 3.039 6.300 . 0 0 "[ . 1 . 2]" 1
133 1 4 TYR QE 1 42 CYS H . . 6.000 5.431 5.143 5.631 . 0 0 "[ . 1 . 2]" 1
134 1 41 TYR HB2 1 42 CYS H . . 5.000 4.614 4.397 4.669 . 0 0 "[ . 1 . 2]" 1
135 1 3 GLY H 1 42 CYS H . . 4.260 3.461 3.291 4.294 0.034 8 0 "[ . 1 . 2]" 1
136 1 41 TYR QE 1 42 CYS H . . 5.810 5.464 4.959 5.671 . 0 0 "[ . 1 . 2]" 1
137 1 41 TYR HA 1 42 CYS H . . 3.480 2.242 2.187 2.282 . 0 0 "[ . 1 . 2]" 1
138 1 45 LEU H 1 46 PRO HD3 . . 5.000 4.886 4.804 4.933 . 0 0 "[ . 1 . 2]" 1
139 1 42 CYS H 1 42 CYS HB2 . . 3.900 2.400 2.306 2.529 . 0 0 "[ . 1 . 2]" 1
140 1 5 PRO HB2 1 7 ASP H . . 5.000 5.164 4.298 5.552 0.552 15 2 "[ . 1 + - 2]" 1
141 1 5 PRO QG 1 42 CYS H . . 6.000 3.929 3.645 4.206 . 0 0 "[ . 1 . 2]" 1
142 1 45 LEU H 1 45 LEU QB . . 3.360 2.322 2.233 2.412 . 0 0 "[ . 1 . 2]" 1
143 1 45 LEU H 1 45 LEU MD1 . . 4.800 2.750 2.235 3.971 . 0 0 "[ . 1 . 2]" 1
144 1 42 CYS H 1 43 GLU H . . 4.410 4.605 4.529 4.628 0.218 8 0 "[ . 1 . 2]" 1
145 1 5 PRO HD2 1 42 CYS H . . 4.520 3.693 3.223 3.980 . 0 0 "[ . 1 . 2]" 1
146 1 42 CYS H 1 42 CYS HB3 . . 4.190 3.592 3.551 3.685 . 0 0 "[ . 1 . 2]" 1
147 1 45 LEU H 1 45 LEU MD2 . . 5.160 4.066 2.251 4.380 . 0 0 "[ . 1 . 2]" 1
148 1 30 ALA H 1 31 SER H . . 5.000 4.373 4.328 4.435 . 0 0 "[ . 1 . 2]" 1
149 1 31 SER H 1 32 GLY H . . 3.360 2.290 2.158 2.458 . 0 0 "[ . 1 . 2]" 1
150 1 31 SER H 1 31 SER HB2 . . 3.390 2.922 2.422 3.642 0.252 3 0 "[ . 1 . 2]" 1
151 1 50 LYS HA 1 51 VAL H . . 2.880 2.233 2.178 2.374 . 0 0 "[ . 1 . 2]" 1
152 1 51 VAL H 1 51 VAL MG1 . . 4.320 2.704 2.558 3.157 . 0 0 "[ . 1 . 2]" 1
153 1 50 LYS HB3 1 51 VAL H . . 4.440 4.197 3.639 4.505 0.065 2 0 "[ . 1 . 2]" 1
154 1 50 LYS HG2 1 51 VAL H . . 5.000 3.653 2.387 5.059 0.059 4 0 "[ . 1 . 2]" 1
155 1 6 VAL MG1 1 12 LYS H . . 6.000 3.078 2.082 5.651 . 0 0 "[ . 1 . 2]" 1
156 1 11 CYS QB 1 12 LYS H . . 5.000 3.614 2.244 4.020 . 0 0 "[ . 1 . 2]" 1
157 1 12 LYS H 1 13 LEU QD . . 7.400 4.718 3.803 5.960 . 0 0 "[ . 1 . 2]" 1
158 1 8 SER H 1 10 GLY H . . 4.130 3.663 3.210 3.921 . 0 0 "[ . 1 . 2]" 1
159 1 8 SER H 1 9 LYS H . . 3.940 2.382 2.257 2.611 . 0 0 "[ . 1 . 2]" 1
160 1 7 ASP HA 1 8 SER H . . 3.830 3.659 3.646 3.709 . 0 0 "[ . 1 . 2]" 1
161 1 37 ALA HA 1 38 MET H . . 3.270 3.216 2.547 3.591 0.321 6 0 "[ . 1 . 2]" 1
162 1 38 MET H 1 38 MET HB3 . . 3.820 3.418 2.579 4.005 0.185 2 0 "[ . 1 . 2]" 1
163 1 38 MET H 1 39 SER H . . 4.050 2.652 2.381 3.215 . 0 0 "[ . 1 . 2]" 1
164 1 37 ALA MB 1 38 MET H . . 5.160 3.166 2.688 3.790 . 0 0 "[ . 1 . 2]" 1
165 1 11 CYS QB 1 59 CYS H . . 3.370 4.013 2.153 4.719 1.349 13 13 "[ **.** -* *+*** **2]" 1
166 1 58 ILE HA 1 59 CYS H . . 3.190 2.522 2.269 3.443 0.253 11 0 "[ . 1 . 2]" 1
167 1 58 ILE H 1 58 ILE HB . . 3.570 2.574 2.293 3.116 . 0 0 "[ . 1 . 2]" 1
168 1 58 ILE H 1 58 ILE HG13 . . 3.960 3.112 2.230 4.429 0.469 2 0 "[ . 1 . 2]" 1
169 1 53 ASP HA 1 54 SER H . . 4.550 2.912 2.708 3.026 . 0 0 "[ . 1 . 2]" 1
170 1 54 SER H 1 54 SER HB2 . . 3.990 3.771 3.652 3.917 . 0 0 "[ . 1 . 2]" 1
171 1 54 SER H 1 54 SER HB3 . . 3.760 3.394 3.162 3.627 . 0 0 "[ . 1 . 2]" 1
172 1 52 SER QB 1 54 SER H . . 4.930 3.537 3.178 3.974 . 0 0 "[ . 1 . 2]" 1
173 1 53 ASP HB2 1 54 SER H . . 4.350 4.522 4.450 4.541 0.191 15 0 "[ . 1 . 2]" 1
174 1 57 ASN QB 1 58 ILE H . . 5.000 3.827 3.491 4.109 . 0 0 "[ . 1 . 2]" 1
175 1 54 SER H 1 56 THR H . . 4.910 3.344 2.786 3.935 . 0 0 "[ . 1 . 2]" 1
176 1 4 TYR QE 1 54 SER H . . 6.000 3.760 2.651 5.257 . 0 0 "[ . 1 . 2]" 1
177 1 56 THR MG 1 58 ILE H . . 4.770 3.131 2.152 3.936 . 0 0 "[ . 1 . 2]" 1
178 1 56 THR HB 1 58 ILE H . . 5.000 4.454 2.893 5.510 0.510 9 1 "[ . +1 . 2]" 1
179 1 13 LEU HA 1 14 SER H . . 3.220 2.722 2.181 3.543 0.323 7 0 "[ . 1 . 2]" 1
180 1 14 SER H 1 14 SER HB2 . . 3.650 3.266 2.377 3.959 0.309 19 0 "[ . 1 . 2]" 1
181 1 13 LEU QB 1 14 SER H . . 4.320 3.232 2.727 4.046 . 0 0 "[ . 1 . 2]" 1
182 1 13 LEU MD1 1 14 SER H . . 5.650 4.351 2.819 5.437 . 0 0 "[ . 1 . 2]" 1
183 1 32 GLY H 1 43 GLU H . . 4.350 2.982 2.759 3.275 . 0 0 "[ . 1 . 2]" 1
184 1 43 GLU H 1 43 GLU HB2 . . 3.820 2.710 2.505 2.960 . 0 0 "[ . 1 . 2]" 1
185 1 42 CYS HA 1 43 GLU H . . 3.430 2.468 2.408 2.515 . 0 0 "[ . 1 . 2]" 1
186 1 42 CYS HB3 1 43 GLU H . . 4.230 2.599 2.460 2.745 . 0 0 "[ . 1 . 2]" 1
187 1 42 CYS HB2 1 43 GLU H . . 4.470 3.796 3.719 3.933 . 0 0 "[ . 1 . 2]" 1
188 1 43 GLU H 1 43 GLU HG2 . . 4.720 4.313 4.006 4.692 . 0 0 "[ . 1 . 2]" 1
189 1 30 ALA MB 1 43 GLU H . . 5.230 2.443 2.277 2.685 . 0 0 "[ . 1 . 2]" 1
190 1 23 ASN H 1 24 GLN H . . 3.950 2.561 2.508 2.638 . 0 0 "[ . 1 . 2]" 1
191 1 23 ASN HA 1 24 GLN H . . 4.660 3.564 3.543 3.602 . 0 0 "[ . 1 . 2]" 1
192 1 23 ASN HB3 1 24 GLN H . . 4.100 3.937 3.751 4.187 0.087 18 0 "[ . 1 . 2]" 1
193 1 23 ASN HB2 1 24 GLN H . . 3.940 4.025 3.634 4.238 0.298 17 0 "[ . 1 . 2]" 1
194 1 24 GLN H 1 24 GLN QG . . 3.760 3.761 2.655 3.986 0.226 11 0 "[ . 1 . 2]" 1
195 1 25 CYS HB3 1 43 GLU H . . 5.000 3.397 3.209 3.664 . 0 0 "[ . 1 . 2]" 1
196 1 15 CYS H 1 20 TYR QD . . 6.000 4.521 3.299 5.073 . 0 0 "[ . 1 . 2]" 1
197 1 9 LYS H 1 9 LYS QD . . 6.000 2.994 2.082 3.758 . 0 0 "[ . 1 . 2]" 1
198 1 9 LYS H 1 9 LYS HG3 . . 4.000 3.612 3.564 3.754 . 0 0 "[ . 1 . 2]" 1
199 1 9 LYS H 1 10 GLY H . . 3.810 2.285 2.076 2.438 . 0 0 "[ . 1 . 2]" 1
200 1 15 CYS H 1 39 SER HA . . 4.530 3.584 2.221 5.567 1.037 18 5 "[ . - 1*** . + 2]" 1
201 1 14 SER HA 1 15 CYS H . . 4.870 2.743 2.230 3.671 . 0 0 "[ . 1 . 2]" 1
202 1 8 SER HA 1 9 LYS H . . 4.480 3.554 3.462 3.612 . 0 0 "[ . 1 . 2]" 1
203 1 9 LYS H 1 10 GLY HA3 . . 5.000 4.918 4.661 5.066 0.066 14 0 "[ . 1 . 2]" 1
204 1 15 CYS H 1 17 ALA H . . 5.000 5.408 5.147 5.684 0.684 18 3 "[ . * 1- . + 2]" 1
205 1 26 LYS H 1 26 LYS QE . . 6.000 4.091 3.275 4.825 . 0 0 "[ . 1 . 2]" 1
206 1 26 LYS H 1 26 LYS HG3 . . 3.560 3.189 2.248 4.128 0.568 1 1 "[+ . 1 . 2]" 1
207 1 25 CYS HB2 1 26 LYS H . . 4.010 2.626 2.452 2.747 . 0 0 "[ . 1 . 2]" 1
208 1 26 LYS H 1 26 LYS HG2 . . 4.080 2.572 2.262 3.827 . 0 0 "[ . 1 . 2]" 1
209 1 26 LYS H 1 27 MET H . . 4.110 2.476 2.404 2.668 . 0 0 "[ . 1 . 2]" 1
210 1 23 ASN HA 1 26 LYS H . . 4.660 3.558 3.237 3.882 . 0 0 "[ . 1 . 2]" 1
211 1 24 GLN HA 1 26 LYS H . . 4.750 4.484 4.114 4.786 0.036 6 0 "[ . 1 . 2]" 1
212 1 26 LYS H 1 26 LYS HB3 . . 3.350 2.493 2.158 3.517 0.167 19 0 "[ . 1 . 2]" 1
213 1 26 LYS H 1 26 LYS HD2 . . 4.890 4.188 3.064 4.767 . 0 0 "[ . 1 . 2]" 1
214 1 4 TYR QE 1 39 SER H . . 5.420 3.703 3.003 4.585 . 0 0 "[ . 1 . 2]" 1
215 1 4 TYR QD 1 39 SER H . . 5.830 4.747 4.131 5.321 . 0 0 "[ . 1 . 2]" 1
216 1 8 SER HA 1 10 GLY H . . 4.990 4.045 3.742 4.258 . 0 0 "[ . 1 . 2]" 1
217 1 6 VAL HB 1 10 GLY H . . 4.510 4.583 3.739 5.665 1.155 13 7 "[ .** 1-*+ * *2]" 1
218 1 9 LYS HA 1 10 GLY H . . 4.160 3.453 3.120 3.514 . 0 0 "[ . 1 . 2]" 1
219 1 48 ASN H 1 49 ALA H . . 3.330 2.444 2.342 2.519 . 0 0 "[ . 1 . 2]" 1
220 1 48 ASN H 1 49 ALA HA . . 5.000 4.987 4.790 5.119 0.119 1 0 "[ . 1 . 2]" 1
221 1 47 GLU HA 1 48 ASN H . . 4.190 3.432 3.337 3.538 . 0 0 "[ . 1 . 2]" 1
222 1 48 ASN H 1 48 ASN HB2 . . 4.130 3.565 3.553 3.594 . 0 0 "[ . 1 . 2]" 1
223 1 18 ASN HB2 1 18 ASN HD21 . . 3.660 2.736 2.102 3.558 . 0 0 "[ . 1 . 2]" 1
224 1 47 GLU HB2 1 48 ASN H . . 3.950 3.766 3.062 4.366 0.416 16 0 "[ . 1 . 2]" 1
225 1 46 PRO QG 1 48 ASN H . . 4.060 4.045 3.900 4.452 0.392 19 0 "[ . 1 . 2]" 1
226 1 46 PRO QB 1 48 ASN H . . 3.770 2.666 2.561 2.831 . 0 0 "[ . 1 . 2]" 1
227 1 48 ASN H 1 49 ALA MB . . 5.560 4.057 3.869 4.198 . 0 0 "[ . 1 . 2]" 1
228 1 48 ASN H 1 48 ASN HD21 . . 5.000 4.206 2.443 4.557 . 0 0 "[ . 1 . 2]" 1
229 1 27 MET H 1 29 LYS H . . 5.000 4.198 3.892 4.496 . 0 0 "[ . 1 . 2]" 1
230 1 27 MET H 1 28 LYS H . . 3.700 2.779 2.585 2.976 . 0 0 "[ . 1 . 2]" 1
231 1 23 ASN HA 1 27 MET H . . 5.000 4.384 3.922 4.868 . 0 0 "[ . 1 . 2]" 1
232 1 24 GLN HA 1 27 MET H . . 4.370 3.634 3.221 4.324 . 0 0 "[ . 1 . 2]" 1
233 1 27 MET H 1 27 MET HG3 . . 3.770 3.917 2.614 4.440 0.670 5 5 "[ + * - *. * 2]" 1
234 1 27 MET H 1 27 MET HG2 . . 4.240 3.517 2.155 4.499 0.259 14 0 "[ . 1 . 2]" 1
235 1 27 MET H 1 27 MET QB . . 3.570 2.204 2.114 2.337 . 0 0 "[ . 1 . 2]" 1
236 1 26 LYS HB3 1 27 MET H . . 3.830 4.176 3.764 4.328 0.498 7 0 "[ . 1 . 2]" 1
237 1 25 CYS HA 1 27 MET H . . 5.000 4.108 3.920 4.406 . 0 0 "[ . 1 . 2]" 1
238 1 26 LYS HG3 1 27 MET H . . 5.000 3.312 2.414 4.734 . 0 0 "[ . 1 . 2]" 1
239 1 2 ASP HB2 1 3 GLY H . . 4.570 3.786 3.603 4.134 . 0 0 "[ . 1 . 2]" 1
240 1 3 GLY H 1 42 CYS HB2 . . 5.000 4.062 3.841 4.697 . 0 0 "[ . 1 . 2]" 1
241 1 3 GLY H 1 41 TYR QE . . 6.000 4.029 3.127 4.345 . 0 0 "[ . 1 . 2]" 1
242 1 2 ASP HA 1 3 GLY H . . 3.400 2.379 2.295 2.429 . 0 0 "[ . 1 . 2]" 1
243 1 3 GLY H 1 45 LEU MD1 . . 5.160 3.018 2.351 5.188 0.028 7 0 "[ . 1 . 2]" 1
244 1 54 SER HA 1 56 THR H . . 5.000 4.882 4.541 5.270 0.270 15 0 "[ . 1 . 2]" 1
245 1 56 THR H 1 56 THR HB . . 3.780 3.657 3.511 3.822 0.042 7 0 "[ . 1 . 2]" 1
246 1 55 ALA MB 1 56 THR H . . 4.890 3.781 3.736 3.800 . 0 0 "[ . 1 . 2]" 1
247 1 55 ALA HA 1 56 THR H . . 4.130 2.760 2.645 2.894 . 0 0 "[ . 1 . 2]" 1
248 1 54 SER HB2 1 56 THR H . . 5.000 5.434 5.053 5.765 0.765 7 8 "[ * . +* * ** *-2]" 1
249 1 29 LYS H 1 30 ALA H . . 4.270 2.704 2.504 2.819 . 0 0 "[ . 1 . 2]" 1
250 1 28 LYS H 1 30 ALA H . . 4.490 3.028 2.713 3.500 . 0 0 "[ . 1 . 2]" 1
251 1 30 ALA H 1 45 LEU HA . . 5.000 5.258 5.091 5.616 0.616 7 1 "[ . + 1 . 2]" 1
252 1 29 LYS HA 1 30 ALA H . . 4.160 3.611 3.578 3.646 . 0 0 "[ . 1 . 2]" 1
253 1 29 LYS QB 1 30 ALA H . . 4.800 2.797 2.672 2.898 . 0 0 "[ . 1 . 2]" 1
254 1 30 ALA H 1 45 LEU MD2 . . 5.430 4.466 3.652 5.024 . 0 0 "[ . 1 . 2]" 1
255 1 26 LYS HA 1 30 ALA H . . 3.710 3.085 2.564 3.953 0.243 19 0 "[ . 1 . 2]" 1
256 1 30 ALA H 1 46 PRO HD3 . . 5.000 5.434 5.042 5.621 0.621 14 4 "[ . - 1 * +. * 2]" 1
257 1 25 CYS HB3 1 30 ALA H . . 5.000 3.904 3.362 4.570 . 0 0 "[ . 1 . 2]" 1
258 1 19 ASN HA 1 19 ASN HD22 . . 5.000 5.184 5.060 5.402 0.402 17 0 "[ . 1 . 2]" 1
259 1 19 ASN HB3 1 19 ASN HD22 . . 4.060 3.760 3.467 4.058 . 0 0 "[ . 1 . 2]" 1
260 1 28 LYS HG3 1 29 LYS H . . 5.000 3.945 1.998 5.155 0.155 10 0 "[ . 1 . 2]" 1
261 1 28 LYS H 1 29 LYS H . . 3.490 2.009 1.842 2.102 . 0 0 "[ . 1 . 2]" 1
262 1 25 CYS HA 1 29 LYS H . . 5.000 3.817 2.967 4.612 . 0 0 "[ . 1 . 2]" 1
263 1 29 LYS H 1 29 LYS HA . . 2.920 2.790 2.742 2.868 . 0 0 "[ . 1 . 2]" 1
264 1 28 LYS HG2 1 29 LYS H . . 4.510 3.689 2.285 4.749 0.239 10 0 "[ . 1 . 2]" 1
265 1 16 VAL HB 1 17 ALA H . . 4.100 3.980 3.227 4.506 0.406 19 0 "[ . 1 . 2]" 1
266 1 28 LYS HB2 1 29 LYS H . . 4.930 3.849 3.254 3.966 . 0 0 "[ . 1 . 2]" 1
267 1 16 VAL HA 1 17 ALA H . . 4.670 3.282 3.095 3.478 . 0 0 "[ . 1 . 2]" 1
268 1 15 CYS HB2 1 17 ALA H . . 3.960 2.746 2.319 3.578 . 0 0 "[ . 1 . 2]" 1
269 1 16 VAL MG1 1 17 ALA H . . 5.850 3.913 2.760 4.375 . 0 0 "[ . 1 . 2]" 1
270 1 16 VAL MG2 1 17 ALA H . . 4.930 3.931 2.931 4.375 . 0 0 "[ . 1 . 2]" 1
271 1 17 ALA H 1 20 TYR H . . 5.000 3.978 3.446 4.612 . 0 0 "[ . 1 . 2]" 1
272 1 52 SER QB 1 57 ASN HD22 . . 5.000 2.857 2.395 3.863 . 0 0 "[ . 1 . 2]" 1
273 1 23 ASN H 1 23 ASN HB3 . . 3.340 2.418 2.184 2.759 . 0 0 "[ . 1 . 2]" 1
274 1 19 ASN HA 1 23 ASN H . . 4.770 4.191 3.518 5.669 0.899 12 3 "[ .* 1 + . - 2]" 1
275 1 22 ASP HA 1 23 ASN H . . 4.590 3.626 3.582 3.653 . 0 0 "[ . 1 . 2]" 1
276 1 22 ASP HB2 1 23 ASN H . . 5.000 3.744 3.631 3.848 . 0 0 "[ . 1 . 2]" 1
277 1 46 PRO HD2 1 49 ALA H . . 5.000 4.335 3.993 4.755 . 0 0 "[ . 1 . 2]" 1
278 1 48 ASN HA 1 49 ALA H . . 4.490 3.505 3.407 3.561 . 0 0 "[ . 1 . 2]" 1
279 1 48 ASN HB3 1 48 ASN HD22 . . 3.840 3.830 3.446 4.099 0.259 5 0 "[ . 1 . 2]" 1
280 1 47 GLU HA 1 49 ALA H . . 3.830 3.698 3.395 4.007 0.177 4 0 "[ . 1 . 2]" 1
281 1 32 GLY H 1 42 CYS HA . . 5.000 4.998 4.429 5.293 0.293 9 0 "[ . 1 . 2]" 1
282 1 31 SER HA 1 32 GLY H . . 4.620 3.564 3.527 3.584 . 0 0 "[ . 1 . 2]" 1
283 1 26 LYS HA 1 32 GLY H . . 3.950 4.219 3.699 4.777 0.827 19 4 "[ * 1 * - +2]" 1
284 1 25 CYS HB3 1 32 GLY H . . 4.820 3.933 2.979 4.354 . 0 0 "[ . 1 . 2]" 1
285 1 30 ALA MB 1 32 GLY H . . 4.520 2.455 2.305 2.567 . 0 0 "[ . 1 . 2]" 1
286 1 4 TYR QE 1 41 TYR QE . . 6.140 4.283 3.677 4.565 . 0 0 "[ . 1 . 2]" 1
287 1 4 TYR HA 1 4 TYR QE . . 6.000 4.861 4.760 4.958 . 0 0 "[ . 1 . 2]" 1
288 1 4 TYR QE 1 41 TYR HA . . 5.300 3.370 3.165 3.617 . 0 0 "[ . 1 . 2]" 1
289 1 4 TYR QE 1 55 ALA HA . . 6.000 3.749 2.632 5.504 . 0 0 "[ . 1 . 2]" 1
290 1 4 TYR QE 1 39 SER QB . . 4.880 3.099 2.486 4.192 . 0 0 "[ . 1 . 2]" 1
291 1 4 TYR QE 1 52 SER QB . . 6.000 4.880 4.388 5.816 . 0 0 "[ . 1 . 2]" 1
292 1 4 TYR QB 1 4 TYR QE . . 4.450 4.008 4.006 4.012 . 0 0 "[ . 1 . 2]" 1
293 1 4 TYR QE 1 41 TYR HB3 . . 5.560 4.038 3.899 4.241 . 0 0 "[ . 1 . 2]" 1
294 1 4 TYR QE 1 12 LYS QG . . 7.000 5.535 4.315 6.692 . 0 0 "[ . 1 . 2]" 1
295 1 3 GLY HA3 1 4 TYR QE . . 5.830 5.196 4.477 5.559 . 0 0 "[ . 1 . 2]" 1
296 1 18 ASN HB2 1 18 ASN HD22 . . 4.090 3.747 3.446 4.154 0.064 7 0 "[ . 1 . 2]" 1
297 1 18 ASN HA 1 18 ASN HD22 . . 5.000 4.221 3.668 4.732 . 0 0 "[ . 1 . 2]" 1
298 1 20 TYR H 1 21 CYS H . . 3.880 2.626 2.444 2.796 . 0 0 "[ . 1 . 2]" 1
299 1 19 ASN HA 1 20 TYR H . . 3.570 3.551 3.408 3.600 0.030 17 0 "[ . 1 . 2]" 1
300 1 20 TYR H 1 20 TYR QB . . 3.330 2.058 2.024 2.089 . 0 0 "[ . 1 . 2]" 1
301 1 19 ASN HB2 1 20 TYR H . . 4.190 3.920 3.712 4.266 0.076 18 0 "[ . 1 . 2]" 1
302 1 17 ALA MB 1 20 TYR H . . 4.810 2.767 2.440 3.218 . 0 0 "[ . 1 . 2]" 1
303 1 6 VAL H 1 51 VAL MG2 . . 5.950 5.701 5.437 6.141 0.191 1 0 "[ . 1 . 2]" 1
304 1 6 VAL H 1 6 VAL HB . . 3.930 3.704 3.348 3.835 . 0 0 "[ . 1 . 2]" 1
305 1 6 VAL H 1 6 VAL MG1 . . 4.340 2.927 2.184 3.419 . 0 0 "[ . 1 . 2]" 1
306 1 6 VAL H 1 51 VAL HA . . 4.390 3.212 2.823 3.736 . 0 0 "[ . 1 . 2]" 1
307 1 5 PRO HB2 1 6 VAL H . . 4.570 3.390 2.924 3.663 . 0 0 "[ . 1 . 2]" 1
308 1 6 VAL H 1 49 ALA MB . . 6.000 4.840 4.181 5.382 . 0 0 "[ . 1 . 2]" 1
309 1 6 VAL H 1 58 ILE MD . . 6.000 5.046 3.903 5.547 . 0 0 "[ . 1 . 2]" 1
310 1 6 VAL H 1 51 VAL MG1 . . 6.000 3.772 3.390 4.232 . 0 0 "[ . 1 . 2]" 1
311 1 27 MET HG2 1 28 LYS H . . 5.000 3.555 2.345 5.305 0.305 19 0 "[ . 1 . 2]" 1
312 1 28 LYS H 1 29 LYS QB . . 3.830 3.879 3.622 4.284 0.454 5 0 "[ . 1 . 2]" 1
313 1 28 LYS H 1 28 LYS HG2 . . 5.000 3.966 2.571 5.027 0.027 11 0 "[ . 1 . 2]" 1
314 1 28 LYS H 1 30 ALA MB . . 5.810 4.954 4.664 5.488 . 0 0 "[ . 1 . 2]" 1
315 1 27 MET HA 1 28 LYS H . . 4.350 3.556 3.473 3.626 . 0 0 "[ . 1 . 2]" 1
316 1 25 CYS HA 1 28 LYS H . . 4.290 4.403 3.957 4.684 0.394 7 0 "[ . 1 . 2]" 1
317 1 28 LYS H 1 29 LYS HA . . 4.480 4.484 4.372 4.597 0.117 5 0 "[ . 1 . 2]" 1
318 1 27 MET QB 1 28 LYS H . . 4.380 3.082 2.482 3.734 . 0 0 "[ . 1 . 2]" 1
319 1 16 VAL MG2 1 20 TYR QD . . 7.000 4.342 2.912 6.237 . 0 0 "[ . 1 . 2]" 1
320 1 20 TYR HA 1 20 TYR QD . . 4.540 3.065 2.914 3.180 . 0 0 "[ . 1 . 2]" 1
321 1 20 TYR QD 1 21 CYS HA . . 5.760 3.322 2.770 3.921 . 0 0 "[ . 1 . 2]" 1
322 1 15 CYS HB3 1 20 TYR QD . . 4.800 3.265 2.470 4.023 . 0 0 "[ . 1 . 2]" 1
323 1 4 TYR QD 1 41 TYR HA . . 6.000 2.756 2.426 3.272 . 0 0 "[ . 1 . 2]" 1
324 1 4 TYR QD 1 55 ALA HA . . 6.000 5.184 3.952 5.987 . 0 0 "[ . 1 . 2]" 1
325 1 4 TYR QD 1 45 LEU QD . . 8.400 5.836 5.127 6.291 . 0 0 "[ . 1 . 2]" 1
326 1 4 TYR QD 1 41 TYR QE . . 5.960 5.015 4.175 5.356 . 0 0 "[ . 1 . 2]" 1
327 1 4 TYR QD 1 39 SER QB . . 5.490 2.560 2.310 3.090 . 0 0 "[ . 1 . 2]" 1
328 1 4 TYR QD 1 36 TYR HB2 . . 5.840 5.588 5.071 5.959 0.119 18 0 "[ . 1 . 2]" 1
329 1 4 TYR QD 1 36 TYR HB3 . . 5.210 4.558 3.945 5.044 . 0 0 "[ . 1 . 2]" 1
330 1 4 TYR QD 1 41 TYR HB3 . . 5.010 4.982 4.607 5.372 0.362 8 0 "[ . 1 . 2]" 1
331 1 20 TYR QB 1 21 CYS H . . 4.640 2.609 2.449 2.970 . 0 0 "[ . 1 . 2]" 1
332 1 21 CYS H 1 24 GLN QB . . 4.880 4.940 4.421 5.694 0.814 19 1 "[ . 1 . +2]" 1
333 1 36 TYR QD 1 41 TYR QE . . 6.200 5.774 5.201 6.054 . 0 0 "[ . 1 . 2]" 1
334 1 36 TYR QD 1 41 TYR HB2 . . 4.990 4.057 3.779 4.301 . 0 0 "[ . 1 . 2]" 1
335 1 36 TYR QD 1 37 ALA MB . . 6.320 3.297 2.315 4.097 . 0 0 "[ . 1 . 2]" 1
336 1 17 ALA MB 1 20 TYR QE . . 6.110 5.344 4.751 5.573 . 0 0 "[ . 1 . 2]" 1
337 1 46 PRO QG 1 48 ASN HD21 . . 5.000 4.850 4.161 5.292 0.292 15 0 "[ . 1 . 2]" 1
338 1 36 TYR QE 1 41 TYR HB2 . . 6.000 5.846 5.592 6.176 0.176 5 0 "[ . 1 . 2]" 1
339 1 36 TYR QE 1 37 ALA MB . . 6.770 3.603 2.856 4.138 . 0 0 "[ . 1 . 2]" 1
340 1 36 TYR QE 1 55 ALA MB . . 7.000 4.809 3.851 5.377 . 0 0 "[ . 1 . 2]" 1
341 1 3 GLY HA3 1 41 TYR QE . . 6.000 3.912 3.768 4.089 . 0 0 "[ . 1 . 2]" 1
342 1 41 TYR HA 1 41 TYR QE . . 6.000 4.715 4.585 4.857 . 0 0 "[ . 1 . 2]" 1
343 1 41 TYR HB2 1 41 TYR QE . . 4.720 4.523 4.497 4.572 . 0 0 "[ . 1 . 2]" 1
344 1 41 TYR QE 1 43 GLU HG2 . . 5.640 3.047 2.382 4.588 . 0 0 "[ . 1 . 2]" 1
345 1 39 SER HA 1 40 CYS HB3 . . 5.000 4.801 4.585 5.106 0.106 4 0 "[ . 1 . 2]" 1
346 1 25 CYS HB2 1 42 CYS HA . . 5.000 3.964 3.748 4.401 . 0 0 "[ . 1 . 2]" 1
347 1 30 ALA MB 1 42 CYS HA . . 5.300 3.732 3.624 3.830 . 0 0 "[ . 1 . 2]" 1
348 1 25 CYS HB3 1 42 CYS HA . . 4.940 3.338 3.187 3.723 . 0 0 "[ . 1 . 2]" 1
349 1 42 CYS HA 1 43 GLU HB2 . . 5.000 4.104 3.637 4.329 . 0 0 "[ . 1 . 2]" 1
350 1 4 TYR HA 1 5 PRO HD3 . . 3.840 1.993 1.890 2.132 . 0 0 "[ . 1 . 2]" 1
351 1 4 TYR HA 1 41 TYR HA . . 3.460 3.200 2.992 3.483 0.023 8 0 "[ . 1 . 2]" 1
352 1 4 TYR HA 1 5 PRO HD2 . . 3.700 2.287 2.139 2.385 . 0 0 "[ . 1 . 2]" 1
353 1 40 CYS HA 1 41 TYR HB3 . . 4.280 4.488 4.388 4.589 0.309 1 0 "[ . 1 . 2]" 1
354 1 4 TYR HA 1 5 PRO QG . . 6.000 3.833 3.805 3.890 . 0 0 "[ . 1 . 2]" 1
355 1 1 LYS HA 1 2 ASP HA . . 5.000 4.365 4.302 4.456 . 0 0 "[ . 1 . 2]" 1
356 1 2 ASP HA 1 45 LEU MD1 . . 5.360 2.591 2.127 4.969 . 0 0 "[ . 1 . 2]" 1
357 1 2 ASP HA 1 45 LEU HG . . 5.000 4.583 3.500 5.300 0.300 4 0 "[ . 1 . 2]" 1
358 1 35 CYS HA 1 40 CYS HA . . 4.910 2.487 2.263 2.789 . 0 0 "[ . 1 . 2]" 1
359 1 50 LYS HA 1 51 VAL HA . . 5.000 4.381 4.342 4.425 . 0 0 "[ . 1 . 2]" 1
360 1 51 VAL HA 1 52 SER QB . . 5.000 4.221 4.143 4.429 . 0 0 "[ . 1 . 2]" 1
361 1 36 TYR HA 1 37 ALA MB . . 6.000 4.051 3.970 4.134 . 0 0 "[ . 1 . 2]" 1
362 1 36 TYR HA 1 37 ALA HA . . 5.000 4.174 3.999 4.358 . 0 0 "[ . 1 . 2]" 1
363 1 6 VAL HA 1 7 ASP HA . . 4.240 4.350 4.279 4.401 0.161 5 0 "[ . 1 . 2]" 1
364 1 53 ASP HA 1 54 SER HA . . 5.000 4.491 4.366 4.582 . 0 0 "[ . 1 . 2]" 1
365 1 53 ASP HA 1 53 ASP HB3 . . 2.510 2.445 2.417 2.462 . 0 0 "[ . 1 . 2]" 1
366 1 53 ASP HA 1 53 ASP HB2 . . 2.560 2.503 2.485 2.536 . 0 0 "[ . 1 . 2]" 1
367 1 12 LYS HA 1 12 LYS HD2 . . 4.640 3.056 2.256 4.354 . 0 0 "[ . 1 . 2]" 1
368 1 6 VAL MG2 1 12 LYS HA . . 5.710 5.216 3.737 5.977 0.267 18 0 "[ . 1 . 2]" 1
369 1 54 SER HA 1 55 ALA MB . . 6.000 3.575 3.358 3.783 . 0 0 "[ . 1 . 2]" 1
370 1 9 LYS HA 1 9 LYS HG3 . . 4.050 4.036 3.880 4.180 0.130 16 0 "[ . 1 . 2]" 1
371 1 9 LYS HA 1 9 LYS HG2 . . 3.750 3.574 3.555 3.605 . 0 0 "[ . 1 . 2]" 1
372 1 50 LYS HA 1 50 LYS HG2 . . 4.390 2.961 2.171 4.221 . 0 0 "[ . 1 . 2]" 1
373 1 50 LYS HA 1 50 LYS HG3 . . 4.120 3.405 3.099 3.592 . 0 0 "[ . 1 . 2]" 1
374 1 50 LYS HA 1 51 VAL MG2 . . 5.610 3.871 3.149 4.136 . 0 0 "[ . 1 . 2]" 1
375 1 19 ASN HA 1 22 ASP HB2 . . 4.200 3.461 2.943 4.421 0.221 12 0 "[ . 1 . 2]" 1
376 1 19 ASN HA 1 22 ASP HB3 . . 3.780 3.134 2.464 4.714 0.934 12 1 "[ . 1 + . 2]" 1
377 1 18 ASN HA 1 35 CYS HB3 . . 5.000 2.397 2.116 2.693 . 0 0 "[ . 1 . 2]" 1
378 1 18 ASN HA 1 21 CYS QB . . 5.000 3.627 2.681 5.256 0.256 13 0 "[ . 1 . 2]" 1
379 1 18 ASN HA 1 20 TYR QB . . 5.000 4.744 4.596 4.950 . 0 0 "[ . 1 . 2]" 1
380 1 17 ALA MB 1 18 ASN HA . . 5.270 4.403 4.351 4.467 . 0 0 "[ . 1 . 2]" 1
381 1 23 ASN HA 1 26 LYS HD2 . . 4.300 3.292 2.226 4.515 0.215 11 0 "[ . 1 . 2]" 1
382 1 30 ALA MB 1 31 SER HA . . 5.500 4.121 4.025 4.191 . 0 0 "[ . 1 . 2]" 1
383 1 26 LYS HA 1 26 LYS QE . . 5.030 4.301 3.738 5.216 0.186 11 0 "[ . 1 . 2]" 1
384 1 26 LYS HA 1 26 LYS HD3 . . 5.000 5.061 3.842 5.526 0.526 18 6 "[ *.* 1 -* * + 2]" 1
385 1 26 LYS HA 1 26 LYS HG3 . . 3.560 3.622 2.745 4.117 0.557 1 1 "[+ . 1 . 2]" 1
386 1 5 PRO HD2 1 41 TYR HA . . 4.490 4.602 4.217 4.906 0.416 16 0 "[ . 1 . 2]" 1
387 1 4 TYR QB 1 41 TYR HA . . 5.000 4.374 4.210 4.586 . 0 0 "[ . 1 . 2]" 1
388 1 27 MET HA 1 27 MET HG2 . . 3.630 3.163 2.418 3.736 0.106 2 0 "[ . 1 . 2]" 1
389 1 27 MET HA 1 27 MET HG3 . . 3.850 3.148 2.402 3.794 . 0 0 "[ . 1 . 2]" 1
390 1 15 CYS HB3 1 21 CYS HA . . 4.430 3.581 2.508 4.698 0.268 18 0 "[ . 1 . 2]" 1
391 1 21 CYS HA 1 40 CYS HB2 . . 4.060 3.173 2.824 3.484 . 0 0 "[ . 1 . 2]" 1
392 1 21 CYS HA 1 24 GLN QB . . 4.020 2.999 2.360 3.823 . 0 0 "[ . 1 . 2]" 1
393 1 58 ILE HA 1 58 ILE HG13 . . 4.410 2.635 2.179 3.533 . 0 0 "[ . 1 . 2]" 1
394 1 48 ASN HB2 1 49 ALA HA . . 5.000 4.619 4.511 4.724 . 0 0 "[ . 1 . 2]" 1
395 1 46 PRO QG 1 49 ALA HA . . 5.000 5.223 4.542 5.702 0.702 18 2 "[ . 1- . + 2]" 1
396 1 38 MET HA 1 39 SER QB . . 5.000 4.838 4.477 5.185 0.185 2 0 "[ . 1 . 2]" 1
397 1 13 LEU QD 1 25 CYS HA . . 7.400 4.559 2.874 5.890 . 0 0 "[ . 1 . 2]" 1
398 1 1 LYS HA 1 51 VAL QG . . 7.400 4.519 3.414 5.733 . 0 0 "[ . 1 . 2]" 1
399 1 25 CYS HA 1 42 CYS HB3 . . 4.850 3.992 3.438 4.330 . 0 0 "[ . 1 . 2]" 1
400 1 25 CYS HA 1 25 CYS HB3 . . 3.020 2.503 2.401 2.538 . 0 0 "[ . 1 . 2]" 1
401 1 25 CYS HA 1 29 LYS QB . . 4.510 2.653 2.215 3.591 . 0 0 "[ . 1 . 2]" 1
402 1 1 LYS HA 1 1 LYS HD2 . . 5.000 3.967 2.200 5.498 0.498 1 0 "[ . 1 . 2]" 1
403 1 25 CYS HA 1 45 LEU QD . . 7.400 4.797 4.406 5.092 . 0 0 "[ . 1 . 2]" 1
404 1 45 LEU HA 1 46 PRO QB . . 5.000 4.780 4.675 4.820 . 0 0 "[ . 1 . 2]" 1
405 1 45 LEU HA 1 46 PRO HD2 . . 3.190 2.476 2.397 2.675 . 0 0 "[ . 1 . 2]" 1
406 1 29 LYS QB 1 45 LEU HA . . 4.840 4.975 3.960 5.292 0.452 4 0 "[ . 1 . 2]" 1
407 1 45 LEU HA 1 46 PRO HD3 . . 3.260 2.176 2.027 2.248 . 0 0 "[ . 1 . 2]" 1
408 1 30 ALA MB 1 45 LEU HA . . 4.250 3.224 2.706 3.483 . 0 0 "[ . 1 . 2]" 1
409 1 45 LEU HA 1 45 LEU MD2 . . 4.310 2.982 2.169 3.504 . 0 0 "[ . 1 . 2]" 1
410 1 59 CYS QB 1 60 GLY HA3 . . 5.730 4.703 3.976 5.637 . 0 0 "[ . 1 . 2]" 1
411 1 7 ASP HB2 1 8 SER HB2 . . 5.000 5.136 4.711 5.346 0.346 10 0 "[ . 1 . 2]" 1
412 1 3 GLY HA3 1 51 VAL MG1 . . 5.370 3.897 2.976 5.351 . 0 0 "[ . 1 . 2]" 1
413 1 25 CYS HB2 1 32 GLY HA2 . . 4.670 3.399 2.417 4.117 . 0 0 "[ . 1 . 2]" 1
414 1 26 LYS QE 1 32 GLY HA2 . . 5.450 4.100 2.484 6.130 0.680 1 2 "[+ . 1- . 2]" 1
415 1 4 TYR QB 1 52 SER QB . . 4.250 2.497 2.223 3.285 . 0 0 "[ . 1 . 2]" 1
416 1 52 SER QB 1 57 ASN QB . . 4.360 4.798 3.397 5.149 0.789 5 10 "[ **+* **- *. * *]" 1
417 1 4 TYR QB 1 39 SER QB . . 5.000 3.181 2.327 3.877 . 0 0 "[ . 1 . 2]" 1
418 1 1 LYS HE2 1 47 GLU HA . . 4.290 3.661 2.272 5.141 0.851 6 1 "[ .+ 1 . 2]" 1
419 1 1 LYS QB 1 47 GLU HA . . 4.300 3.554 2.699 4.499 0.199 4 0 "[ . 1 . 2]" 1
420 1 29 LYS HA 1 29 LYS HG2 . . 3.650 2.641 2.355 3.194 . 0 0 "[ . 1 . 2]" 1
421 1 29 LYS HA 1 29 LYS QE . . 5.020 3.534 2.153 4.420 . 0 0 "[ . 1 . 2]" 1
422 1 47 GLU HA 1 47 GLU HG2 . . 3.690 2.960 2.421 3.717 0.027 13 0 "[ . 1 . 2]" 1
423 1 12 LYS QG 1 39 SER QB . . 5.850 2.845 2.065 4.210 . 0 0 "[ . 1 . 2]" 1
424 1 12 LYS HD2 1 39 SER QB . . 4.790 3.655 2.412 4.970 0.180 9 0 "[ . 1 . 2]" 1
425 1 23 ASN HB2 1 24 GLN HA . . 4.460 4.562 4.182 4.857 0.397 9 0 "[ . 1 . 2]" 1
426 1 24 GLN HA 1 27 MET QB . . 3.990 2.857 2.170 4.031 0.041 6 0 "[ . 1 . 2]" 1
427 1 24 GLN HA 1 24 GLN QG . . 3.460 2.486 2.244 3.446 . 0 0 "[ . 1 . 2]" 1
428 1 24 GLN HA 1 27 MET ME . . 5.090 2.919 2.270 3.863 . 0 0 "[ . 1 . 2]" 1
429 1 5 PRO HB2 1 5 PRO HD2 . . 4.290 3.853 3.853 3.854 . 0 0 "[ . 1 . 2]" 1
430 1 51 VAL HB 1 52 SER QB . . 5.000 4.694 4.513 4.896 . 0 0 "[ . 1 . 2]" 1
431 1 12 LYS QG 1 52 SER QB . . 5.520 5.082 4.423 5.977 0.457 8 0 "[ . 1 . 2]" 1
432 1 46 PRO HD3 1 49 ALA MB . . 5.230 4.340 3.760 4.947 . 0 0 "[ . 1 . 2]" 1
433 1 45 LEU QB 1 46 PRO HD3 . . 3.690 3.428 3.186 3.519 . 0 0 "[ . 1 . 2]" 1
434 1 45 LEU MD1 1 46 PRO HD3 . . 6.000 5.034 2.930 5.433 . 0 0 "[ . 1 . 2]" 1
435 1 3 GLY HA2 1 51 VAL QG . . 7.400 4.005 3.536 5.039 . 0 0 "[ . 1 . 2]" 1
436 1 45 LEU MD1 1 46 PRO HD2 . . 5.190 4.417 2.258 4.692 . 0 0 "[ . 1 . 2]" 1
437 1 45 LEU QB 1 46 PRO HD2 . . 3.450 2.283 2.156 2.379 . 0 0 "[ . 1 . 2]" 1
438 1 46 PRO HD2 1 49 ALA MB . . 4.710 2.894 2.311 3.497 . 0 0 "[ . 1 . 2]" 1
439 1 17 ALA MB 1 20 TYR QB . . 5.090 2.174 2.101 2.268 . 0 0 "[ . 1 . 2]" 1
440 1 11 CYS QB 1 58 ILE HB . . 4.600 5.282 4.641 6.187 1.587 7 13 "[ * * +**-* **.** **]" 1
441 1 11 CYS QB 1 58 ILE MG . . 5.860 3.203 2.398 5.367 . 0 0 "[ . 1 . 2]" 1
442 1 36 TYR HB2 1 41 TYR HB2 . . 4.430 2.533 2.292 3.005 . 0 0 "[ . 1 . 2]" 1
443 1 4 TYR QB 1 12 LYS HD2 . . 4.200 2.710 2.120 4.065 . 0 0 "[ . 1 . 2]" 1
444 1 4 TYR QB 1 51 VAL HB . . 4.990 4.298 4.057 4.566 . 0 0 "[ . 1 . 2]" 1
445 1 1 LYS HE3 1 51 VAL MG2 . . 5.630 2.857 2.110 4.121 . 0 0 "[ . 1 . 2]" 1
446 1 26 LYS HB3 1 26 LYS QE . . 5.070 2.952 2.136 4.264 . 0 0 "[ . 1 . 2]" 1
447 1 9 LYS QE 1 13 LEU MD2 . . 7.000 3.283 1.983 4.912 . 0 0 "[ . 1 . 2]" 1
448 1 25 CYS HB3 1 42 CYS HB3 . . 5.000 2.565 2.441 2.875 . 0 0 "[ . 1 . 2]" 1
449 1 42 CYS HB3 1 45 LEU MD2 . . 5.060 3.180 2.540 3.696 . 0 0 "[ . 1 . 2]" 1
450 1 42 CYS HB3 1 45 LEU MD1 . . 4.930 2.917 2.492 3.513 . 0 0 "[ . 1 . 2]" 1
451 1 12 LYS QE 1 58 ILE HB . . 4.990 3.246 2.182 4.595 . 0 0 "[ . 1 . 2]" 1
452 1 5 PRO QG 1 42 CYS HB3 . . 5.180 3.444 3.288 3.657 . 0 0 "[ . 1 . 2]" 1
453 1 36 TYR HB3 1 41 TYR HB2 . . 4.690 2.609 2.256 3.140 . 0 0 "[ . 1 . 2]" 1
454 1 2 ASP HB3 1 51 VAL QG . . 7.400 5.217 4.686 6.250 . 0 0 "[ . 1 . 2]" 1
455 1 2 ASP HB3 1 43 GLU HG2 . . 5.000 2.758 2.300 3.970 . 0 0 "[ . 1 . 2]" 1
456 1 2 ASP HB3 1 45 LEU QD . . 7.400 4.223 3.829 4.647 . 0 0 "[ . 1 . 2]" 1
457 1 46 PRO QB 1 48 ASN HB3 . . 5.000 4.081 3.850 4.361 . 0 0 "[ . 1 . 2]" 1
458 1 1 LYS HE2 1 51 VAL MG1 . . 5.180 3.400 2.157 4.954 . 0 0 "[ . 1 . 2]" 1
459 1 1 LYS HE2 1 51 VAL MG2 . . 4.940 3.150 2.136 4.425 . 0 0 "[ . 1 . 2]" 1
460 1 21 CYS QB 1 40 CYS HB2 . . 3.550 2.797 2.642 2.985 . 0 0 "[ . 1 . 2]" 1
461 1 25 CYS HB2 1 30 ALA MB . . 4.700 3.507 3.212 3.785 . 0 0 "[ . 1 . 2]" 1
462 1 2 ASP HB2 1 45 LEU QD . . 7.400 4.884 4.568 5.168 . 0 0 "[ . 1 . 2]" 1
463 1 25 CYS HB3 1 30 ALA MB . . 4.250 2.222 2.093 2.365 . 0 0 "[ . 1 . 2]" 1
464 1 1 LYS QB 1 47 GLU HB3 . . 5.000 4.814 3.925 5.580 0.580 16 2 "[- . 1 .+ 2]" 1
465 1 21 CYS QB 1 24 GLN QB . . 5.000 4.720 4.194 5.447 0.447 17 0 "[ . 1 . 2]" 1
466 1 45 LEU QB 1 46 PRO QB . . 5.500 4.593 4.524 4.701 . 0 0 "[ . 1 . 2]" 1
467 1 42 CYS HB2 1 45 LEU MD1 . . 4.380 2.341 2.153 3.072 . 0 0 "[ . 1 . 2]" 1
468 1 12 LYS HB3 1 56 THR MG . . 6.000 4.296 2.796 5.921 . 0 0 "[ . 1 . 2]" 1
469 1 12 LYS HB3 1 12 LYS HD3 . . 3.670 3.457 2.444 4.163 0.493 10 0 "[ . 1 . 2]" 1
470 1 45 LEU QD 1 51 VAL HB . . 7.320 3.643 2.569 4.584 . 0 0 "[ . 1 . 2]" 1
471 1 45 LEU QB 1 51 VAL HB . . 4.900 5.410 4.296 5.828 0.928 8 16 "[****.* +*****-.*** *]" 1
472 1 38 MET ME 1 56 THR MG . . 7.000 4.242 2.147 5.597 . 0 0 "[ . 1 . 2]" 1
473 1 13 LEU MD2 1 27 MET ME . . 6.750 5.023 3.392 5.518 . 0 0 "[ . 1 . 2]" 1
474 1 5 PRO HB2 1 51 VAL MG1 . . 5.390 3.909 3.630 4.207 . 0 0 "[ . 1 . 2]" 1
475 1 5 PRO HB2 1 49 ALA MB . . 5.230 4.219 3.411 5.034 . 0 0 "[ . 1 . 2]" 1
476 1 56 THR MG 1 58 ILE HB . . 4.730 3.846 2.277 4.954 0.224 11 0 "[ . 1 . 2]" 1
477 1 1 LYS QB 1 51 VAL MG1 . . 6.000 4.295 3.011 5.026 . 0 0 "[ . 1 . 2]" 1
478 1 5 PRO QG 1 45 LEU MD1 . . 6.070 3.098 2.180 3.825 . 0 0 "[ . 1 . 2]" 1
479 1 1 LYS QB 1 51 VAL MG2 . . 5.220 4.071 2.636 4.827 . 0 0 "[ . 1 . 2]" 1
480 1 6 VAL HB 1 58 ILE MD . . 5.680 3.447 2.371 4.156 . 0 0 "[ . 1 . 2]" 1
481 1 6 VAL MG2 1 50 LYS QD . . 6.140 3.404 2.022 4.800 . 0 0 "[ . 1 . 2]" 1
482 1 13 LEU QD 1 29 LYS HG2 . . 7.400 5.423 3.628 6.419 . 0 0 "[ . 1 . 2]" 1
483 1 49 ALA MB 1 51 VAL MG1 . . 5.660 3.070 2.594 3.584 . 0 0 "[ . 1 . 2]" 1
484 1 1 LYS HG2 1 45 LEU QD . . 7.400 3.637 2.669 5.456 . 0 0 "[ . 1 . 2]" 1
485 1 6 VAL QG 1 51 VAL QG . . 8.320 3.966 3.643 4.566 . 0 0 "[ . 1 . 2]" 1
486 1 20 TYR HA 1 21 CYS H . . 4.340 3.577 3.491 3.610 . 0 0 "[ . 1 . 2]" 1
487 1 25 CYS HA 1 26 LYS H . . 4.110 3.634 3.624 3.651 . 0 0 "[ . 1 . 2]" 1
488 1 38 MET HA 1 39 SER H . . 4.120 3.298 2.725 3.635 . 0 0 "[ . 1 . 2]" 1
489 1 3 GLY HA2 1 4 TYR H . . 3.540 2.938 2.773 3.238 . 0 0 "[ . 1 . 2]" 1
490 1 13 LEU HA 1 15 CYS H . . 5.000 5.012 3.805 5.953 0.953 8 5 "[ *.* +-1 . * 2]" 1
491 1 45 LEU H 1 46 PRO HA . . 5.000 5.365 5.222 5.560 0.560 6 2 "[ - .+ 1 . 2]" 1
492 1 7 ASP H 1 9 LYS HA . . 4.680 5.265 5.008 5.802 1.122 6 10 "[ * *-+ 1****. * *2]" 1
493 1 10 GLY HA2 1 11 CYS H . . 3.630 3.636 3.607 3.646 0.016 10 0 "[ . 1 . 2]" 1
494 1 21 CYS HA 1 24 GLN H . . 4.960 3.739 3.588 3.918 . 0 0 "[ . 1 . 2]" 1
495 1 22 ASP HA 1 26 LYS H . . 4.110 4.167 3.929 4.584 0.474 2 0 "[ . 1 . 2]" 1
496 1 21 CYS HA 1 25 CYS H . . 4.830 4.290 4.100 4.794 . 0 0 "[ . 1 . 2]" 1
497 1 19 ASN HA 1 21 CYS H . . 4.350 4.274 3.973 4.465 0.115 5 0 "[ . 1 . 2]" 1
498 1 26 LYS HA 1 27 MET H . . 4.290 3.449 3.396 3.582 . 0 0 "[ . 1 . 2]" 1
499 1 15 CYS HA 1 16 VAL H . . 4.400 2.323 2.242 2.402 . 0 0 "[ . 1 . 2]" 1
500 1 18 ASN HA 1 19 ASN H . . 5.000 3.614 3.582 3.633 . 0 0 "[ . 1 . 2]" 1
501 1 21 CYS HA 1 22 ASP H . . 5.000 3.637 3.602 3.660 . 0 0 "[ . 1 . 2]" 1
502 1 28 LYS HA 1 29 LYS H . . 3.780 3.632 3.594 3.686 . 0 0 "[ . 1 . 2]" 1
503 1 30 ALA HA 1 31 SER H . . 5.000 2.681 2.583 2.746 . 0 0 "[ . 1 . 2]" 1
504 1 32 GLY HA3 1 33 GLY H . . 3.820 2.505 2.389 2.595 . 0 0 "[ . 1 . 2]" 1
505 1 14 SER HA 1 39 SER HA . . 2.660 3.044 2.406 3.875 1.215 19 8 "[** * 1 * . *-+*]" 1
506 1 15 CYS HA 1 20 TYR QD . . 4.490 2.409 2.219 2.686 . 0 0 "[ . 1 . 2]" 1
507 1 14 SER HA 1 14 SER HB2 . . 2.810 2.790 2.468 3.052 0.242 20 0 "[ . 1 . 2]" 1
508 1 36 TYR HA 1 36 TYR HB3 . . 2.620 3.077 3.052 3.085 0.465 6 0 "[ . 1 . 2]" 1
509 1 34 HIS HA 1 34 HIS HB3 . . 3.120 2.737 2.355 3.029 . 0 0 "[ . 1 . 2]" 1
510 1 15 CYS HA 1 15 CYS HB2 . . 2.430 2.399 2.227 2.487 0.057 5 0 "[ . 1 . 2]" 1
511 1 5 PRO HA 1 51 VAL HA . . 3.010 2.399 2.226 3.027 0.017 1 0 "[ . 1 . 2]" 1
512 1 15 CYS HA 1 20 TYR QE . . 4.920 3.147 2.530 4.282 . 0 0 "[ . 1 . 2]" 1
513 1 5 PRO HA 1 6 VAL H . . 2.200 2.222 2.162 2.353 0.153 13 0 "[ . 1 . 2]" 1
514 1 33 GLY HA2 1 34 HIS H . . 2.900 2.620 2.376 3.145 0.245 7 0 "[ . 1 . 2]" 1
515 1 11 CYS HA 1 12 LYS H . . 2.360 2.564 2.305 2.745 0.385 7 0 "[ . 1 . 2]" 1
516 1 43 GLU HA 1 44 GLY H . . 2.450 2.230 2.204 2.300 . 0 0 "[ . 1 . 2]" 1
517 1 17 ALA HA 1 18 ASN H . . 2.490 2.450 2.305 2.531 0.041 18 0 "[ . 1 . 2]" 1
518 1 52 SER HA 1 53 ASP H . . 2.370 2.371 2.283 2.478 0.108 7 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 8
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 16.452
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0274
_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 11 CYS 0.476 0.121 2 0 "[ . 1 . 2]"
1 15 CYS 0.022 0.020 13 0 "[ . 1 . 2]"
1 21 CYS 0.029 0.018 18 0 "[ . 1 . 2]"
1 25 CYS 0.296 0.034 4 0 "[ . 1 . 2]"
1 35 CYS 0.022 0.020 13 0 "[ . 1 . 2]"
1 40 CYS 0.029 0.018 18 0 "[ . 1 . 2]"
1 42 CYS 0.296 0.034 4 0 "[ . 1 . 2]"
1 59 CYS 0.476 0.121 2 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 11 CYS SG 1 59 CYS SG . . 2.100 1.995 1.936 2.054 . 0 0 "[ . 1 . 2]" 2
2 1 11 CYS SG 1 59 CYS CB . . 3.100 3.118 3.074 3.221 0.121 2 0 "[ . 1 . 2]" 2
3 1 15 CYS SG 1 35 CYS SG . . 2.100 2.010 1.958 2.039 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS SG 1 35 CYS CB . . 3.100 3.059 3.017 3.120 0.020 13 0 "[ . 1 . 2]" 2
5 1 21 CYS SG 1 40 CYS SG . . 2.100 1.998 1.971 2.015 . 0 0 "[ . 1 . 2]" 2
6 1 21 CYS SG 1 40 CYS CB . . 3.100 3.084 3.058 3.118 0.018 18 0 "[ . 1 . 2]" 2
7 1 25 CYS SG 1 42 CYS SG . . 2.100 1.975 1.952 2.000 . 0 0 "[ . 1 . 2]" 2
8 1 25 CYS SG 1 42 CYS CB . . 3.100 3.113 3.088 3.134 0.034 4 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 10:57:54 AM GMT (wattos1)