NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582127 |
2rtz   |
11536 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rtz
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 511
_Distance_constraint_stats_list.Viol_count 568
_Distance_constraint_stats_list.Viol_total 165.569
_Distance_constraint_stats_list.Viol_max 0.178
_Distance_constraint_stats_list.Viol_rms 0.0050
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0146
_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 ALA 0.070 0.038 17 0 "[ . 1 . 2]"
1 2 CYS 0.265 0.073 17 0 "[ . 1 . 2]"
1 3 VAL 0.322 0.178 18 0 "[ . 1 . 2]"
1 4 GLU 0.357 0.053 18 0 "[ . 1 . 2]"
1 5 ASN 0.275 0.178 18 0 "[ . 1 . 2]"
1 6 CYS 0.309 0.038 9 0 "[ . 1 . 2]"
1 7 ARG 0.284 0.042 9 0 "[ . 1 . 2]"
1 8 LYS 0.011 0.002 20 0 "[ . 1 . 2]"
1 9 TYR 1.528 0.053 18 0 "[ . 1 . 2]"
1 10 CYS 0.639 0.025 10 0 "[ . 1 . 2]"
1 11 GLN 1.120 0.043 18 0 "[ . 1 . 2]"
1 12 ASP 0.027 0.010 18 0 "[ . 1 . 2]"
1 13 LYS 0.956 0.090 18 0 "[ . 1 . 2]"
1 14 GLY 0.300 0.043 18 0 "[ . 1 . 2]"
1 15 ALA 1.599 0.090 18 0 "[ . 1 . 2]"
1 16 ARG 0.954 0.076 18 0 "[ . 1 . 2]"
1 17 ASN 0.952 0.076 18 0 "[ . 1 . 2]"
1 18 GLY 0.661 0.108 20 0 "[ . 1 . 2]"
1 19 LYS 0.681 0.053 8 0 "[ . 1 . 2]"
1 20 CYS 0.034 0.004 13 0 "[ . 1 . 2]"
1 21 ILE 0.690 0.046 20 0 "[ . 1 . 2]"
1 22 ASN 0.093 0.033 9 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.260 0.024 9 0 "[ . 1 . 2]"
1 26 HIS 1.317 0.053 8 0 "[ . 1 . 2]"
1 27 CYS 0.610 0.031 8 0 "[ . 1 . 2]"
1 28 TYR 1.789 0.108 20 0 "[ . 1 . 2]"
1 29 TYR 0.203 0.063 16 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 7 ARG QD 1 18 GLY H . . 4.950 3.712 3.578 3.913 . 0 0 "[ . 1 . 2]" 1
2 1 7 ARG H 1 7 ARG QD . . 5.330 4.579 4.060 4.802 . 0 0 "[ . 1 . 2]" 1
3 1 16 ARG H 1 29 TYR HB3 . . 5.250 4.488 4.367 4.582 . 0 0 "[ . 1 . 2]" 1
4 1 20 CYS HB3 1 21 ILE H . . 4.440 2.992 2.870 3.158 . 0 0 "[ . 1 . 2]" 1
5 1 16 ARG H 1 16 ARG QD . . 4.990 3.209 2.565 4.108 . 0 0 "[ . 1 . 2]" 1
6 1 28 TYR H 1 28 TYR HB2 . . 3.850 2.738 2.697 2.765 . 0 0 "[ . 1 . 2]" 1
7 1 17 ASN H 1 28 TYR HB2 . . 4.230 3.077 2.672 3.370 . 0 0 "[ . 1 . 2]" 1
8 1 26 HIS H 1 26 HIS HB3 . . 3.760 3.413 3.373 3.497 . 0 0 "[ . 1 . 2]" 1
9 1 26 HIS HB3 1 27 CYS H . . 4.580 4.180 3.900 4.258 . 0 0 "[ . 1 . 2]" 1
10 1 22 ASN HB2 1 23 SER H . . 3.830 2.852 2.156 3.691 . 0 0 "[ . 1 . 2]" 1
11 1 9 TYR H 1 9 TYR HB2 . . 3.370 2.734 2.711 2.747 . 0 0 "[ . 1 . 2]" 1
12 1 9 TYR HB2 1 10 CYS H . . 4.630 4.044 3.871 4.106 . 0 0 "[ . 1 . 2]" 1
13 1 26 HIS H 1 26 HIS HB2 . . 4.330 4.002 3.980 4.023 . 0 0 "[ . 1 . 2]" 1
14 1 20 CYS H 1 20 CYS HB2 . . 3.140 2.200 2.175 2.244 . 0 0 "[ . 1 . 2]" 1
15 1 20 CYS HB2 1 21 ILE H . . 4.760 4.195 4.125 4.282 . 0 0 "[ . 1 . 2]" 1
16 1 26 HIS HB2 1 27 CYS H . . 4.440 3.150 2.658 3.288 . 0 0 "[ . 1 . 2]" 1
17 1 2 CYS H 1 2 CYS HB2 . . 3.250 2.650 2.241 3.310 0.060 17 0 "[ . 1 . 2]" 1
18 1 11 GLN H 1 12 ASP HB2 . . 4.980 4.650 4.414 4.833 . 0 0 "[ . 1 . 2]" 1
19 1 12 ASP H 1 12 ASP HB2 . . 3.170 2.316 2.128 2.462 . 0 0 "[ . 1 . 2]" 1
20 1 12 ASP HB2 1 14 GLY H . . 5.500 5.406 5.024 5.505 0.005 17 0 "[ . 1 . 2]" 1
21 1 9 TYR H 1 9 TYR HB3 . . 2.960 2.339 2.329 2.359 . 0 0 "[ . 1 . 2]" 1
22 1 9 TYR HB3 1 10 CYS H . . 3.530 2.748 2.468 2.861 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASN HB2 1 5 ASN HD21 . . 3.640 2.172 2.114 2.207 . 0 0 "[ . 1 . 2]" 1
24 1 22 ASN HB3 1 23 SER H . . 3.830 2.756 2.100 3.798 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASN HB3 1 6 CYS H . . 3.870 3.592 3.533 3.654 . 0 0 "[ . 1 . 2]" 1
26 1 11 GLN H 1 12 ASP HB3 . . 5.500 5.369 5.201 5.508 0.008 18 0 "[ . 1 . 2]" 1
27 1 16 ARG H 1 17 ASN HB2 . . 5.460 5.223 5.108 5.384 . 0 0 "[ . 1 . 2]" 1
28 1 17 ASN HB2 1 28 TYR H . . 5.500 5.155 4.929 5.448 . 0 0 "[ . 1 . 2]" 1
29 1 17 ASN H 1 17 ASN HB2 . . 3.720 3.054 2.949 3.122 . 0 0 "[ . 1 . 2]" 1
30 1 12 ASP HB3 1 14 GLY H . . 5.440 4.967 4.498 5.230 . 0 0 "[ . 1 . 2]" 1
31 1 29 TYR H 1 29 TYR HB2 . . 3.270 2.669 2.586 2.705 . 0 0 "[ . 1 . 2]" 1
32 1 23 SER H 1 24 ASN HB2 . . 5.500 5.388 5.382 5.393 . 0 0 "[ . 1 . 2]" 1
33 1 9 TYR H 1 10 CYS HB3 . . 5.460 5.472 5.442 5.485 0.025 10 0 "[ . 1 . 2]" 1
34 1 10 CYS H 1 10 CYS HB3 . . 3.160 2.908 2.880 2.940 . 0 0 "[ . 1 . 2]" 1
35 1 24 ASN H 1 24 ASN HB2 . . 3.610 3.155 3.150 3.162 . 0 0 "[ . 1 . 2]" 1
36 1 10 CYS HB3 1 14 GLY H . . 5.500 5.498 5.388 5.516 0.016 13 0 "[ . 1 . 2]" 1
37 1 10 CYS HB3 1 15 ALA H . . 5.500 5.295 5.154 5.507 0.007 18 0 "[ . 1 . 2]" 1
38 1 6 CYS QB 1 26 HIS H . . 4.250 3.518 3.375 3.572 . 0 0 "[ . 1 . 2]" 1
39 1 24 ASN HB3 1 25 CYS H . . 3.130 2.125 2.108 2.140 . 0 0 "[ . 1 . 2]" 1
40 1 27 CYS H 1 27 CYS HB2 . . 3.190 2.668 2.626 2.795 . 0 0 "[ . 1 . 2]" 1
41 1 16 ARG H 1 17 ASN HB3 . . 5.500 5.536 5.520 5.576 0.076 18 0 "[ . 1 . 2]" 1
42 1 27 CYS HB2 1 28 TYR H . . 3.970 3.104 3.007 3.283 . 0 0 "[ . 1 . 2]" 1
43 1 17 ASN H 1 17 ASN HB3 . . 3.660 3.092 2.970 3.228 . 0 0 "[ . 1 . 2]" 1
44 1 6 CYS QB 1 20 CYS H . . 4.150 3.590 3.277 3.717 . 0 0 "[ . 1 . 2]" 1
45 1 6 CYS H 1 6 CYS QB . . 3.340 2.094 2.073 2.155 . 0 0 "[ . 1 . 2]" 1
46 1 6 CYS QB 1 19 LYS H . . 3.640 2.389 2.309 2.605 . 0 0 "[ . 1 . 2]" 1
47 1 6 CYS QB 1 7 ARG H . . 4.060 2.934 2.900 2.977 . 0 0 "[ . 1 . 2]" 1
48 1 28 TYR HB3 1 29 TYR H . . 4.200 3.455 3.150 3.516 . 0 0 "[ . 1 . 2]" 1
49 1 16 ARG H 1 27 CYS HB3 . . 5.250 5.143 4.923 5.270 0.020 2 0 "[ . 1 . 2]" 1
50 1 27 CYS HB3 1 28 TYR H . . 3.130 2.215 2.139 2.393 . 0 0 "[ . 1 . 2]" 1
51 1 17 ASN H 1 28 TYR HB3 . . 4.510 4.123 3.821 4.370 . 0 0 "[ . 1 . 2]" 1
52 1 17 ASN HD21 1 28 TYR HB3 . . 5.500 4.970 4.660 5.501 0.001 20 0 "[ . 1 . 2]" 1
53 1 25 CYS HB2 1 26 HIS H . . 4.820 4.005 3.930 4.048 . 0 0 "[ . 1 . 2]" 1
54 1 25 CYS H 1 25 CYS HB2 . . 3.360 2.900 2.869 2.939 . 0 0 "[ . 1 . 2]" 1
55 1 11 GLN HG3 1 18 GLY H . . 5.030 4.933 3.908 5.065 0.035 9 0 "[ . 1 . 2]" 1
56 1 9 TYR H 1 10 CYS HB2 . . 5.470 4.830 4.773 4.941 . 0 0 "[ . 1 . 2]" 1
57 1 10 CYS H 1 10 CYS HB2 . . 3.720 2.359 2.253 2.411 . 0 0 "[ . 1 . 2]" 1
58 1 11 GLN HG3 1 15 ALA H . . 5.080 4.548 4.394 4.717 . 0 0 "[ . 1 . 2]" 1
59 1 11 GLN H 1 11 GLN HG3 . . 3.280 2.653 2.480 3.067 . 0 0 "[ . 1 . 2]" 1
60 1 11 GLN HG3 1 12 ASP H . . 5.340 4.721 4.642 4.874 . 0 0 "[ . 1 . 2]" 1
61 1 4 GLU QB 1 9 TYR H . . 4.980 4.908 4.878 5.008 0.028 18 0 "[ . 1 . 2]" 1
62 1 4 GLU QB 1 5 ASN H . . 5.170 3.943 1.943 4.049 . 0 0 "[ . 1 . 2]" 1
63 1 11 GLN HG2 1 17 ASN H . . 5.500 4.893 4.562 5.266 . 0 0 "[ . 1 . 2]" 1
64 1 11 GLN HG2 1 15 ALA H . . 5.350 4.266 4.030 4.379 . 0 0 "[ . 1 . 2]" 1
65 1 11 GLN H 1 11 GLN HB2 . . 3.030 2.304 2.148 2.363 . 0 0 "[ . 1 . 2]" 1
66 1 11 GLN HB2 1 12 ASP H . . 3.790 3.092 2.971 3.192 . 0 0 "[ . 1 . 2]" 1
67 1 10 CYS H 1 11 GLN HB2 . . 5.340 4.246 4.090 4.341 . 0 0 "[ . 1 . 2]" 1
68 1 11 GLN HB2 1 14 GLY H . . 5.500 5.501 5.398 5.543 0.043 18 0 "[ . 1 . 2]" 1
69 1 11 GLN HB2 1 15 ALA H . . 5.500 5.514 5.473 5.533 0.033 16 0 "[ . 1 . 2]" 1
70 1 3 VAL HB 1 4 GLU H . . 5.330 3.706 3.561 3.946 . 0 0 "[ . 1 . 2]" 1
71 1 7 ARG QB 1 18 GLY H . . 4.090 3.813 3.590 4.087 . 0 0 "[ . 1 . 2]" 1
72 1 13 LYS HB2 1 14 GLY H . . 4.800 4.216 4.107 4.285 . 0 0 "[ . 1 . 2]" 1
73 1 7 ARG QB 1 9 TYR H . . 4.550 4.155 4.072 4.301 . 0 0 "[ . 1 . 2]" 1
74 1 7 ARG H 1 7 ARG QB . . 3.180 2.042 2.038 2.048 . 0 0 "[ . 1 . 2]" 1
75 1 7 ARG QB 1 10 CYS H . . 5.450 4.961 4.894 5.127 . 0 0 "[ . 1 . 2]" 1
76 1 5 ASN HD21 1 7 ARG QB . . 5.340 4.502 4.425 4.871 . 0 0 "[ . 1 . 2]" 1
77 1 7 ARG QB 1 8 LYS H . . 4.450 2.112 2.082 2.221 . 0 0 "[ . 1 . 2]" 1
78 1 11 GLN H 1 11 GLN HB3 . . 3.910 3.547 3.459 3.570 . 0 0 "[ . 1 . 2]" 1
79 1 11 GLN HB3 1 12 ASP H . . 4.080 3.761 3.444 3.914 . 0 0 "[ . 1 . 2]" 1
80 1 19 LYS HB3 1 20 CYS H . . 3.730 3.004 2.886 3.131 . 0 0 "[ . 1 . 2]" 1
81 1 19 LYS H 1 19 LYS HB2 . . 3.920 3.642 3.552 3.791 . 0 0 "[ . 1 . 2]" 1
82 1 4 GLU HG3 1 5 ASN H . . 4.640 4.266 2.490 4.431 . 0 0 "[ . 1 . 2]" 1
83 1 8 LYS HB3 1 11 GLN H . . 5.480 5.357 5.162 5.473 . 0 0 "[ . 1 . 2]" 1
84 1 12 ASP H 1 13 LYS HB3 . . 5.460 5.133 4.938 5.331 . 0 0 "[ . 1 . 2]" 1
85 1 4 GLU HG3 1 9 TYR H . . 3.280 3.293 3.287 3.333 0.053 18 0 "[ . 1 . 2]" 1
86 1 5 ASN HD21 1 8 LYS HB3 . . 5.070 3.999 3.352 4.123 . 0 0 "[ . 1 . 2]" 1
87 1 16 ARG HB2 1 17 ASN H . . 3.790 2.958 2.465 3.209 . 0 0 "[ . 1 . 2]" 1
88 1 13 LYS HB3 1 14 GLY H . . 4.900 4.471 4.263 4.541 . 0 0 "[ . 1 . 2]" 1
89 1 7 ARG H 1 7 ARG HG3 . . 4.540 3.562 3.480 3.797 . 0 0 "[ . 1 . 2]" 1
90 1 5 ASN HD21 1 8 LYS HB2 . . 4.600 3.388 2.981 3.455 . 0 0 "[ . 1 . 2]" 1
91 1 7 ARG HG3 1 18 GLY H . . 4.030 2.347 1.941 2.784 . 0 0 "[ . 1 . 2]" 1
92 1 16 ARG H 1 16 ARG HB3 . . 3.520 3.350 3.190 3.586 0.066 5 0 "[ . 1 . 2]" 1
93 1 16 ARG HB3 1 17 ASN H . . 3.470 3.010 2.715 3.366 . 0 0 "[ . 1 . 2]" 1
94 1 7 ARG HG3 1 17 ASN HD21 . . 5.470 3.691 3.288 4.100 . 0 0 "[ . 1 . 2]" 1
95 1 19 LYS QD 1 20 CYS H . . 5.480 4.526 4.032 4.828 . 0 0 "[ . 1 . 2]" 1
96 1 16 ARG QG 1 17 ASN H . . 4.610 4.401 4.078 4.575 . 0 0 "[ . 1 . 2]" 1
97 1 21 ILE H 1 21 ILE HB . . 3.560 3.094 3.061 3.116 . 0 0 "[ . 1 . 2]" 1
98 1 21 ILE HB 1 24 ASN H . . 5.280 4.396 4.376 4.404 . 0 0 "[ . 1 . 2]" 1
99 1 1 ALA MB 1 2 CYS H . . 3.370 2.388 2.033 3.408 0.038 17 0 "[ . 1 . 2]" 1
100 1 7 ARG HG2 1 18 GLY H . . 4.630 2.256 1.948 2.912 . 0 0 "[ . 1 . 2]" 1
101 1 7 ARG HG2 1 11 GLN H . . 5.500 5.498 5.338 5.542 0.042 9 0 "[ . 1 . 2]" 1
102 1 8 LYS H 1 8 LYS HG2 . . 5.500 4.622 4.441 4.668 . 0 0 "[ . 1 . 2]" 1
103 1 19 LYS HG3 1 26 HIS H . . 5.470 4.768 4.581 4.945 . 0 0 "[ . 1 . 2]" 1
104 1 21 ILE H 1 21 ILE HG12 . . 5.070 4.723 4.689 4.768 . 0 0 "[ . 1 . 2]" 1
105 1 19 LYS H 1 19 LYS HG3 . . 4.610 2.590 2.386 2.661 . 0 0 "[ . 1 . 2]" 1
106 1 12 ASP H 1 13 LYS QG . . 5.410 3.411 3.270 3.726 . 0 0 "[ . 1 . 2]" 1
107 1 13 LYS QG 1 14 GLY H . . 4.450 3.147 2.668 3.307 . 0 0 "[ . 1 . 2]" 1
108 1 21 ILE H 1 21 ILE HG13 . . 5.030 4.565 4.553 4.571 . 0 0 "[ . 1 . 2]" 1
109 1 21 ILE HG13 1 22 ASN H . . 5.210 1.943 1.926 1.949 . 0 0 "[ . 1 . 2]" 1
110 1 21 ILE MG 1 24 ASN H . . 5.480 1.808 1.805 1.811 . 0 0 "[ . 1 . 2]" 1
111 1 21 ILE MD 1 26 HIS H . . 5.470 5.158 5.058 5.306 . 0 0 "[ . 1 . 2]" 1
112 1 21 ILE H 1 21 ILE MD . . 5.170 4.729 4.701 4.755 . 0 0 "[ . 1 . 2]" 1
113 1 15 ALA MB 1 16 ARG H . . 3.220 2.914 2.771 2.994 . 0 0 "[ . 1 . 2]" 1
114 1 27 CYS HA 1 28 TYR H . . 2.880 2.565 2.464 2.614 . 0 0 "[ . 1 . 2]" 1
115 1 17 ASN H 1 27 CYS HA . . 5.480 5.207 4.948 5.310 . 0 0 "[ . 1 . 2]" 1
116 1 18 GLY HA2 1 26 HIS H . . 5.350 5.030 4.850 5.266 . 0 0 "[ . 1 . 2]" 1
117 1 18 GLY HA2 1 19 LYS H . . 2.980 2.269 2.199 2.367 . 0 0 "[ . 1 . 2]" 1
118 1 17 ASN H 1 18 GLY HA2 . . 5.250 4.894 4.633 4.977 . 0 0 "[ . 1 . 2]" 1
119 1 20 CYS H 1 25 CYS HA . . 5.480 4.903 4.858 4.955 . 0 0 "[ . 1 . 2]" 1
120 1 21 ILE H 1 25 CYS HA . . 3.550 2.112 2.031 2.159 . 0 0 "[ . 1 . 2]" 1
121 1 24 ASN H 1 25 CYS HA . . 5.420 4.187 4.182 4.199 . 0 0 "[ . 1 . 2]" 1
122 1 20 CYS HA 1 26 HIS H . . 4.290 3.340 3.191 3.447 . 0 0 "[ . 1 . 2]" 1
123 1 20 CYS HA 1 21 ILE H . . 2.730 2.249 2.223 2.278 . 0 0 "[ . 1 . 2]" 1
124 1 6 CYS H 1 20 CYS HA . . 5.490 5.136 4.923 5.272 . 0 0 "[ . 1 . 2]" 1
125 1 19 LYS H 1 20 CYS HA . . 5.500 4.756 4.720 4.796 . 0 0 "[ . 1 . 2]" 1
126 1 23 SER H 1 24 ASN HA . . 5.470 5.189 5.185 5.198 . 0 0 "[ . 1 . 2]" 1
127 1 28 TYR HA 1 29 TYR H . . 2.980 2.140 2.137 2.173 . 0 0 "[ . 1 . 2]" 1
128 1 17 ASN HA 1 18 GLY H . . 3.190 2.489 2.149 2.598 . 0 0 "[ . 1 . 2]" 1
129 1 26 HIS HA 1 27 CYS H . . 3.860 2.181 2.153 2.316 . 0 0 "[ . 1 . 2]" 1
130 1 19 LYS HA 1 26 HIS H . . 5.400 4.998 4.937 5.048 . 0 0 "[ . 1 . 2]" 1
131 1 19 LYS HA 1 20 CYS H . . 3.000 2.576 2.529 2.661 . 0 0 "[ . 1 . 2]" 1
132 1 6 CYS H 1 19 LYS HA . . 4.000 3.529 3.317 3.655 . 0 0 "[ . 1 . 2]" 1
133 1 7 ARG H 1 19 LYS HA . . 5.420 3.598 3.368 3.812 . 0 0 "[ . 1 . 2]" 1
134 1 5 ASN HA 1 6 CYS H . . 2.990 2.140 2.139 2.143 . 0 0 "[ . 1 . 2]" 1
135 1 5 ASN HA 1 5 ASN HD21 . . 4.690 4.545 4.398 4.574 . 0 0 "[ . 1 . 2]" 1
136 1 6 CYS HA 1 9 TYR H . . 3.750 3.598 3.501 3.636 . 0 0 "[ . 1 . 2]" 1
137 1 6 CYS HA 1 10 CYS H . . 4.380 3.604 3.308 3.767 . 0 0 "[ . 1 . 2]" 1
138 1 21 ILE HA 1 22 ASN H . . 2.850 2.353 2.344 2.366 . 0 0 "[ . 1 . 2]" 1
139 1 4 GLU HA 1 5 ASN HD21 . . 5.280 4.699 4.177 5.284 0.004 18 0 "[ . 1 . 2]" 1
140 1 22 ASN HA 1 24 ASN H . . 5.500 4.409 4.370 4.431 . 0 0 "[ . 1 . 2]" 1
141 1 16 ARG H 1 29 TYR HA . . 3.350 2.515 2.351 2.682 . 0 0 "[ . 1 . 2]" 1
142 1 1 ALA HA 1 2 CYS H . . 3.150 2.519 2.275 3.180 0.030 17 0 "[ . 1 . 2]" 1
143 1 10 CYS HA 1 12 ASP H . . 4.280 3.786 3.697 3.981 . 0 0 "[ . 1 . 2]" 1
144 1 15 ALA HA 1 16 ARG H . . 3.200 2.216 2.181 2.276 . 0 0 "[ . 1 . 2]" 1
145 1 15 ALA HA 1 17 ASN H . . 4.730 4.207 3.986 4.425 . 0 0 "[ . 1 . 2]" 1
146 1 8 LYS HA 1 11 GLN H . . 3.760 3.218 3.088 3.332 . 0 0 "[ . 1 . 2]" 1
147 1 8 LYS HA 1 12 ASP H . . 4.540 3.945 3.751 4.243 . 0 0 "[ . 1 . 2]" 1
148 1 18 GLY HA3 1 26 HIS H . . 5.490 5.443 5.209 5.513 0.023 20 0 "[ . 1 . 2]" 1
149 1 18 GLY HA3 1 19 LYS H . . 3.850 2.916 2.777 3.032 . 0 0 "[ . 1 . 2]" 1
150 1 11 GLN H 1 18 GLY HA3 . . 5.440 5.111 4.920 5.423 . 0 0 "[ . 1 . 2]" 1
151 1 10 CYS H 1 18 GLY HA3 . . 4.970 4.481 4.284 4.722 . 0 0 "[ . 1 . 2]" 1
152 1 17 ASN H 1 18 GLY HA3 . . 5.450 5.121 4.988 5.244 . 0 0 "[ . 1 . 2]" 1
153 1 23 SER H 1 23 SER QB . . 3.040 2.229 2.055 2.910 . 0 0 "[ . 1 . 2]" 1
154 1 23 SER QB 1 24 ASN H . . 3.820 2.668 2.533 2.911 . 0 0 "[ . 1 . 2]" 1
155 1 7 ARG HA 1 18 GLY H . . 3.440 2.619 1.943 2.903 . 0 0 "[ . 1 . 2]" 1
156 1 7 ARG HA 1 11 GLN H . . 4.480 4.091 3.981 4.215 . 0 0 "[ . 1 . 2]" 1
157 1 7 ARG HA 1 9 TYR H . . 5.190 4.535 4.429 4.618 . 0 0 "[ . 1 . 2]" 1
158 1 7 ARG QD 1 17 ASN HD22 . . 5.420 3.554 2.664 4.045 . 0 0 "[ . 1 . 2]" 1
159 1 7 ARG QD 1 11 GLN HE21 . . 4.750 3.464 2.597 4.414 . 0 0 "[ . 1 . 2]" 1
160 1 16 ARG QD 1 29 TYR QD . . 5.500 4.792 4.245 5.510 0.010 5 0 "[ . 1 . 2]" 1
161 1 26 HIS HB2 1 28 TYR QE . . 4.460 4.196 4.089 4.243 . 0 0 "[ . 1 . 2]" 1
162 1 17 ASN HB2 1 28 TYR QD . . 5.330 4.966 4.585 5.348 0.018 20 0 "[ . 1 . 2]" 1
163 1 17 ASN HB3 1 28 TYR QD . . 4.210 3.433 3.080 3.837 . 0 0 "[ . 1 . 2]" 1
164 1 6 CYS QB 1 9 TYR QD . . 4.210 4.067 3.947 4.212 0.002 15 0 "[ . 1 . 2]" 1
165 1 6 CYS QB 1 28 TYR QE . . 5.500 5.508 5.450 5.538 0.038 9 0 "[ . 1 . 2]" 1
166 1 17 ASN HB3 1 28 TYR QE . . 5.500 5.182 4.737 5.516 0.016 20 0 "[ . 1 . 2]" 1
167 1 27 CYS HB2 1 29 TYR QD . . 4.270 4.244 3.746 4.277 0.007 9 0 "[ . 1 . 2]" 1
168 1 27 CYS HB3 1 29 TYR QD . . 4.270 4.229 4.165 4.290 0.020 16 0 "[ . 1 . 2]" 1
169 1 9 TYR QD 1 10 CYS HB2 . . 3.770 3.238 3.097 3.389 . 0 0 "[ . 1 . 2]" 1
170 1 4 GLU QB 1 9 TYR QD . . 5.500 4.704 4.491 5.230 . 0 0 "[ . 1 . 2]" 1
171 1 7 ARG QB 1 11 GLN HE21 . . 4.430 3.786 3.062 4.280 . 0 0 "[ . 1 . 2]" 1
172 1 19 LYS HB3 1 26 HIS HE1 . . 5.460 3.839 3.624 4.036 . 0 0 "[ . 1 . 2]" 1
173 1 19 LYS HB2 1 26 HIS HE1 . . 5.470 2.189 1.999 2.520 . 0 0 "[ . 1 . 2]" 1
174 1 4 GLU HG3 1 9 TYR QD . . 5.120 3.475 3.264 4.251 . 0 0 "[ . 1 . 2]" 1
175 1 16 ARG HB2 1 29 TYR QD . . 5.320 4.345 4.084 4.693 . 0 0 "[ . 1 . 2]" 1
176 1 7 ARG HG3 1 11 GLN HE21 . . 4.500 4.194 3.668 4.503 0.003 2 0 "[ . 1 . 2]" 1
177 1 19 LYS QD 1 28 TYR QE . . 3.960 3.200 3.008 3.584 . 0 0 "[ . 1 . 2]" 1
178 1 21 ILE HB 1 26 HIS HE1 . . 3.840 3.325 3.238 3.640 . 0 0 "[ . 1 . 2]" 1
179 1 19 LYS HG2 1 28 TYR QE . . 4.120 3.179 3.109 3.371 . 0 0 "[ . 1 . 2]" 1
180 1 7 ARG HG2 1 11 GLN HE21 . . 4.620 2.464 1.947 2.796 . 0 0 "[ . 1 . 2]" 1
181 1 19 LYS HG3 1 28 TYR QE . . 3.890 2.012 1.984 2.081 . 0 0 "[ . 1 . 2]" 1
182 1 9 TYR QD 1 13 LYS QD . . 4.280 3.965 3.591 4.130 . 0 0 "[ . 1 . 2]" 1
183 1 19 LYS HG3 1 26 HIS HE1 . . 4.380 2.506 2.280 2.607 . 0 0 "[ . 1 . 2]" 1
184 1 9 TYR QD 1 13 LYS QG . . 5.330 4.824 4.716 5.057 . 0 0 "[ . 1 . 2]" 1
185 1 21 ILE HG13 1 26 HIS HE1 . . 5.380 4.964 4.827 5.333 . 0 0 "[ . 1 . 2]" 1
186 1 3 VAL MG2 1 9 TYR QD . . 4.830 3.434 3.233 3.903 . 0 0 "[ . 1 . 2]" 1
187 1 21 ILE MG 1 26 HIS HE1 . . 5.140 4.648 4.591 4.860 . 0 0 "[ . 1 . 2]" 1
188 1 21 ILE MD 1 26 HIS HE1 . . 4.280 3.966 3.728 4.308 0.028 19 0 "[ . 1 . 2]" 1
189 1 21 ILE MD 1 28 TYR QE . . 4.980 4.778 4.570 4.978 . 0 0 "[ . 1 . 2]" 1
190 1 15 ALA MB 1 29 TYR QD . . 3.680 2.649 2.381 3.728 0.048 16 0 "[ . 1 . 2]" 1
191 1 9 TYR QD 1 10 CYS HA . . 5.180 3.857 3.605 4.024 . 0 0 "[ . 1 . 2]" 1
192 1 15 ALA HA 1 29 TYR QD . . 3.950 2.353 2.101 3.225 . 0 0 "[ . 1 . 2]" 1
193 1 18 GLY HA3 1 28 TYR QE . . 5.500 5.404 5.100 5.518 0.018 16 0 "[ . 1 . 2]" 1
194 1 7 ARG HA 1 11 GLN HE21 . . 4.960 3.470 2.596 4.120 . 0 0 "[ . 1 . 2]" 1
195 1 18 GLY HA2 1 28 TYR QE . . 4.280 3.776 3.459 3.920 . 0 0 "[ . 1 . 2]" 1
196 1 25 CYS HA 1 26 HIS HE1 . . 5.390 4.863 4.817 4.918 . 0 0 "[ . 1 . 2]" 1
197 1 20 CYS HA 1 26 HIS HE1 . . 4.930 4.104 3.963 4.225 . 0 0 "[ . 1 . 2]" 1
198 1 28 TYR HA 1 28 TYR QD . . 4.230 3.104 3.073 3.149 . 0 0 "[ . 1 . 2]" 1
199 1 26 HIS HA 1 28 TYR QE . . 5.500 5.524 5.514 5.540 0.040 19 0 "[ . 1 . 2]" 1
200 1 11 GLN HE21 1 17 ASN HA . . 4.360 1.980 1.942 2.263 . 0 0 "[ . 1 . 2]" 1
201 1 19 LYS HA 1 28 TYR QE . . 5.500 5.521 5.409 5.550 0.050 20 0 "[ . 1 . 2]" 1
202 1 26 HIS H 1 26 HIS HE1 . . 4.670 4.266 4.231 4.304 . 0 0 "[ . 1 . 2]" 1
203 1 21 ILE H 1 26 HIS HE1 . . 4.630 4.537 4.491 4.645 0.015 19 0 "[ . 1 . 2]" 1
204 1 19 LYS H 1 26 HIS HE1 . . 5.320 3.880 3.609 3.971 . 0 0 "[ . 1 . 2]" 1
205 1 29 TYR H 1 29 TYR QD . . 4.790 3.217 2.539 3.332 . 0 0 "[ . 1 . 2]" 1
206 1 19 LYS H 1 28 TYR QE . . 3.760 3.518 3.273 3.604 . 0 0 "[ . 1 . 2]" 1
207 1 11 GLN H 1 11 GLN HE21 . . 5.000 4.663 3.924 5.015 0.015 15 0 "[ . 1 . 2]" 1
208 1 16 ARG H 1 29 TYR QD . . 5.270 2.960 2.642 3.923 . 0 0 "[ . 1 . 2]" 1
209 1 28 TYR H 1 28 TYR QE . . 5.490 5.177 4.902 5.314 . 0 0 "[ . 1 . 2]" 1
210 1 28 TYR H 1 29 TYR QD . . 5.420 4.037 3.870 4.205 . 0 0 "[ . 1 . 2]" 1
211 1 9 TYR QD 1 10 CYS H . . 5.400 3.408 3.164 3.471 . 0 0 "[ . 1 . 2]" 1
212 1 11 GLN HE21 1 17 ASN H . . 5.500 4.183 4.012 4.666 . 0 0 "[ . 1 . 2]" 1
213 1 17 ASN H 1 29 TYR QD . . 5.500 4.431 4.047 5.149 . 0 0 "[ . 1 . 2]" 1
214 1 15 ALA H 1 29 TYR QD . . 5.120 5.063 4.864 5.183 0.063 16 0 "[ . 1 . 2]" 1
215 1 17 ASN HD21 1 28 TYR QE . . 5.480 4.445 4.063 4.865 . 0 0 "[ . 1 . 2]" 1
216 1 11 GLN HE21 1 17 ASN HD21 . . 5.500 5.479 5.216 5.512 0.012 17 0 "[ . 1 . 2]" 1
217 1 13 LYS H 1 14 GLY H . . 3.110 2.189 1.897 2.553 . 0 0 "[ . 1 . 2]" 1
218 1 17 ASN HD21 1 18 GLY H . . 5.390 2.337 1.979 3.681 . 0 0 "[ . 1 . 2]" 1
219 1 8 LYS H 1 10 CYS H . . 5.330 4.251 4.121 4.442 . 0 0 "[ . 1 . 2]" 1
220 1 8 LYS H 1 11 GLN H . . 5.410 4.560 4.483 4.614 . 0 0 "[ . 1 . 2]" 1
221 1 8 LYS H 1 9 TYR H . . 3.500 2.569 2.507 2.634 . 0 0 "[ . 1 . 2]" 1
222 1 7 ARG H 1 8 LYS H . . 3.760 3.060 2.949 3.105 . 0 0 "[ . 1 . 2]" 1
223 1 11 GLN HE22 1 18 GLY H . . 5.440 4.341 3.758 4.961 . 0 0 "[ . 1 . 2]" 1
224 1 11 GLN H 1 11 GLN HE22 . . 5.500 5.350 4.962 5.529 0.029 9 0 "[ . 1 . 2]" 1
225 1 16 ARG H 1 29 TYR QE . . 5.480 4.725 4.402 4.913 . 0 0 "[ . 1 . 2]" 1
226 1 28 TYR H 1 29 TYR QE . . 5.460 4.276 4.031 4.575 . 0 0 "[ . 1 . 2]" 1
227 1 11 GLN H 1 13 LYS H . . 4.550 4.139 3.995 4.523 . 0 0 "[ . 1 . 2]" 1
228 1 12 ASP H 1 13 LYS H . . 3.560 2.432 2.370 2.704 . 0 0 "[ . 1 . 2]" 1
229 1 5 ASN H 1 5 ASN HD22 . . 5.480 4.683 3.229 4.823 . 0 0 "[ . 1 . 2]" 1
230 1 28 TYR QD 1 29 TYR H . . 5.100 4.365 4.165 4.514 . 0 0 "[ . 1 . 2]" 1
231 1 19 LYS H 1 28 TYR QD . . 4.480 3.613 3.476 3.770 . 0 0 "[ . 1 . 2]" 1
232 1 27 CYS H 1 28 TYR QD . . 5.480 4.748 4.604 4.811 . 0 0 "[ . 1 . 2]" 1
233 1 28 TYR H 1 28 TYR QD . . 3.650 3.010 2.729 3.175 . 0 0 "[ . 1 . 2]" 1
234 1 27 CYS H 1 28 TYR QE . . 5.500 5.234 4.877 5.347 . 0 0 "[ . 1 . 2]" 1
235 1 11 GLN H 1 12 ASP H . . 3.280 2.654 2.524 2.762 . 0 0 "[ . 1 . 2]" 1
236 1 6 CYS H 1 7 ARG H . . 3.580 2.757 2.728 2.776 . 0 0 "[ . 1 . 2]" 1
237 1 16 ARG H 1 29 TYR H . . 5.400 4.917 4.661 5.158 . 0 0 "[ . 1 . 2]" 1
238 1 18 GLY H 1 28 TYR H . . 5.170 4.672 4.538 4.748 . 0 0 "[ . 1 . 2]" 1
239 1 27 CYS H 1 28 TYR H . . 4.930 4.489 4.469 4.500 . 0 0 "[ . 1 . 2]" 1
240 1 10 CYS H 1 11 GLN H . . 3.300 2.284 2.204 2.466 . 0 0 "[ . 1 . 2]" 1
241 1 2 CYS H 1 3 VAL H . . 5.420 4.357 2.643 4.580 . 0 0 "[ . 1 . 2]" 1
242 1 21 ILE H 1 24 ASN H . . 4.290 3.445 3.421 3.468 . 0 0 "[ . 1 . 2]" 1
243 1 11 GLN H 1 15 ALA H . . 5.500 5.215 5.164 5.289 . 0 0 "[ . 1 . 2]" 1
244 1 10 CYS H 1 12 ASP H . . 4.740 3.823 3.714 4.202 . 0 0 "[ . 1 . 2]" 1
245 1 9 TYR H 1 10 CYS H . . 3.390 2.703 2.669 2.821 . 0 0 "[ . 1 . 2]" 1
246 1 7 ARG H 1 10 CYS H . . 4.930 4.596 4.539 4.639 . 0 0 "[ . 1 . 2]" 1
247 1 16 ARG H 1 17 ASN H . . 2.910 2.546 2.451 2.650 . 0 0 "[ . 1 . 2]" 1
248 1 17 ASN H 1 28 TYR H . . 3.600 3.067 2.809 3.163 . 0 0 "[ . 1 . 2]" 1
249 1 24 ASN H 1 25 CYS H . . 3.610 3.043 3.029 3.060 . 0 0 "[ . 1 . 2]" 1
250 1 11 GLN H 1 14 GLY H . . 5.390 4.885 4.737 4.939 . 0 0 "[ . 1 . 2]" 1
251 1 23 SER H 1 24 ASN H . . 3.340 2.847 2.843 2.849 . 0 0 "[ . 1 . 2]" 1
252 1 12 ASP H 1 14 GLY H . . 4.660 3.777 3.663 3.843 . 0 0 "[ . 1 . 2]" 1
253 1 5 ASN H 1 5 ASN HD21 . . 5.110 4.711 2.818 4.913 . 0 0 "[ . 1 . 2]" 1
254 1 5 ASN HD21 1 7 ARG H . . 5.450 5.450 5.393 5.491 0.041 18 0 "[ . 1 . 2]" 1
255 1 15 ALA H 1 16 ARG H . . 4.760 4.152 4.081 4.265 . 0 0 "[ . 1 . 2]" 1
256 1 22 ASN H 1 24 ASN H . . 5.210 4.258 4.235 4.271 . 0 0 "[ . 1 . 2]" 1
257 1 17 ASN H 1 18 GLY H . . 4.750 4.377 4.113 4.431 . 0 0 "[ . 1 . 2]" 1
258 1 28 TYR H 1 29 TYR H . . 4.800 4.135 4.088 4.299 . 0 0 "[ . 1 . 2]" 1
259 1 22 ASN H 1 23 SER H . . 3.690 3.157 3.152 3.162 . 0 0 "[ . 1 . 2]" 1
260 1 19 LYS H 1 26 HIS H . . 3.870 3.310 3.230 3.448 . 0 0 "[ . 1 . 2]" 1
261 1 6 CYS H 1 20 CYS H . . 5.200 4.705 4.355 4.835 . 0 0 "[ . 1 . 2]" 1
262 1 19 LYS H 1 20 CYS H . . 5.400 4.376 4.352 4.389 . 0 0 "[ . 1 . 2]" 1
263 1 26 HIS H 1 27 CYS H . . 5.030 4.155 4.072 4.306 . 0 0 "[ . 1 . 2]" 1
264 1 21 ILE H 1 26 HIS H . . 4.300 4.094 4.007 4.132 . 0 0 "[ . 1 . 2]" 1
265 1 21 ILE H 1 23 SER H . . 5.500 5.362 5.347 5.388 . 0 0 "[ . 1 . 2]" 1
266 1 21 ILE H 1 22 ASN H . . 5.370 4.447 4.440 4.455 . 0 0 "[ . 1 . 2]" 1
267 1 27 CYS HA 1 28 TYR QD . . 4.430 2.812 2.720 2.890 . 0 0 "[ . 1 . 2]" 1
268 1 18 GLY HA2 1 28 TYR QD . . 3.850 2.320 1.996 2.609 . 0 0 "[ . 1 . 2]" 1
269 1 27 CYS HA 1 28 TYR QE . . 5.440 4.233 3.972 4.362 . 0 0 "[ . 1 . 2]" 1
270 1 18 GLY HA2 1 28 TYR H . . 4.230 3.239 2.992 3.393 . 0 0 "[ . 1 . 2]" 1
271 1 19 LYS H 1 27 CYS HA . . 4.240 3.126 3.016 3.259 . 0 0 "[ . 1 . 2]" 1
272 1 25 CYS HA 1 26 HIS H . . 2.960 2.420 2.387 2.476 . 0 0 "[ . 1 . 2]" 1
273 1 21 ILE HB 1 22 ASN H . . 4.650 3.918 3.916 3.923 . 0 0 "[ . 1 . 2]" 1
274 1 19 LYS HB2 1 20 CYS H . . 4.460 2.248 2.074 2.401 . 0 0 "[ . 1 . 2]" 1
275 1 19 LYS HG2 1 20 CYS H . . 5.190 4.811 4.724 4.848 . 0 0 "[ . 1 . 2]" 1
276 1 19 LYS HG3 1 20 CYS H . . 4.890 4.383 4.256 4.519 . 0 0 "[ . 1 . 2]" 1
277 1 19 LYS H 1 19 LYS HG2 . . 4.020 2.974 2.822 3.305 . 0 0 "[ . 1 . 2]" 1
278 1 8 LYS HG2 1 9 TYR H . . 5.500 4.841 4.570 5.107 . 0 0 "[ . 1 . 2]" 1
279 1 8 LYS HG3 1 9 TYR H . . 5.500 4.849 4.551 5.231 . 0 0 "[ . 1 . 2]" 1
280 1 12 ASP H 1 13 LYS QD . . 5.500 4.995 4.628 5.298 . 0 0 "[ . 1 . 2]" 1
281 1 8 LYS HB3 1 9 TYR H . . 4.590 2.874 2.736 2.976 . 0 0 "[ . 1 . 2]" 1
282 1 8 LYS HB2 1 9 TYR H . . 4.040 3.610 3.523 3.649 . 0 0 "[ . 1 . 2]" 1
283 1 7 ARG H 1 7 ARG HG2 . . 5.190 4.175 4.088 4.423 . 0 0 "[ . 1 . 2]" 1
284 1 4 GLU HG2 1 5 ASN H . . 4.870 4.269 3.511 4.352 . 0 0 "[ . 1 . 2]" 1
285 1 16 ARG H 1 16 ARG HB2 . . 3.870 2.119 2.077 2.358 . 0 0 "[ . 1 . 2]" 1
286 1 16 ARG H 1 16 ARG QG . . 4.290 3.563 2.557 3.854 . 0 0 "[ . 1 . 2]" 1
287 1 4 GLU HG3 1 10 CYS H . . 5.500 5.434 5.370 5.500 0.000 9 0 "[ . 1 . 2]" 1
288 1 8 LYS HB3 1 10 CYS H . . 5.500 5.124 4.987 5.297 . 0 0 "[ . 1 . 2]" 1
289 1 1 ALA MB 1 3 VAL H . . 5.480 4.984 3.493 5.320 . 0 0 "[ . 1 . 2]" 1
290 1 7 ARG HG2 1 17 ASN H . . 5.400 5.228 4.873 5.426 0.026 9 0 "[ . 1 . 2]" 1
291 1 11 GLN HB3 1 14 GLY H . . 5.500 5.045 4.904 5.148 . 0 0 "[ . 1 . 2]" 1
292 1 11 GLN HB3 1 15 ALA H . . 5.500 4.625 4.560 4.837 . 0 0 "[ . 1 . 2]" 1
293 1 4 GLU H 1 4 GLU HG2 . . 4.470 2.457 2.341 2.720 . 0 0 "[ . 1 . 2]" 1
294 1 4 GLU H 1 4 GLU HG3 . . 4.650 3.434 3.313 4.056 . 0 0 "[ . 1 . 2]" 1
295 1 7 ARG HG2 1 8 LYS H . . 5.250 4.437 4.385 4.478 . 0 0 "[ . 1 . 2]" 1
296 1 8 LYS H 1 8 LYS HB3 . . 3.850 2.950 2.880 2.984 . 0 0 "[ . 1 . 2]" 1
297 1 8 LYS H 1 8 LYS HB2 . . 3.800 2.183 2.161 2.243 . 0 0 "[ . 1 . 2]" 1
298 1 8 LYS H 1 8 LYS HG3 . . 5.500 4.246 4.045 4.531 . 0 0 "[ . 1 . 2]" 1
299 1 7 ARG QB 1 11 GLN HE22 . . 5.490 2.863 2.393 3.200 . 0 0 "[ . 1 . 2]" 1
300 1 7 ARG HG2 1 11 GLN HE22 . . 5.170 2.300 2.118 2.766 . 0 0 "[ . 1 . 2]" 1
301 1 7 ARG HG3 1 11 GLN HE22 . . 4.600 3.808 3.599 4.040 . 0 0 "[ . 1 . 2]" 1
302 1 13 LYS H 1 13 LYS HB3 . . 3.780 3.129 2.671 3.275 . 0 0 "[ . 1 . 2]" 1
303 1 13 LYS H 1 13 LYS QD . . 5.150 3.807 3.231 3.994 . 0 0 "[ . 1 . 2]" 1
304 1 13 LYS H 1 13 LYS QG . . 4.050 1.909 1.863 1.944 . 0 0 "[ . 1 . 2]" 1
305 1 5 ASN HD22 1 8 LYS HB3 . . 5.500 5.446 4.974 5.502 0.002 20 0 "[ . 1 . 2]" 1
306 1 5 ASN HD22 1 8 LYS HB2 . . 5.080 5.037 4.610 5.082 0.002 20 0 "[ . 1 . 2]" 1
307 1 19 LYS QD 1 28 TYR QD . . 5.500 4.270 4.006 4.862 . 0 0 "[ . 1 . 2]" 1
308 1 19 LYS HB3 1 28 TYR QE . . 5.340 4.952 4.906 4.998 . 0 0 "[ . 1 . 2]" 1
309 1 19 LYS HB2 1 28 TYR QE . . 4.680 4.339 4.257 4.542 . 0 0 "[ . 1 . 2]" 1
310 1 15 ALA MB 1 29 TYR H . . 5.370 5.053 4.890 5.252 . 0 0 "[ . 1 . 2]" 1
311 1 11 GLN H 1 15 ALA MB . . 4.570 3.403 3.204 3.697 . 0 0 "[ . 1 . 2]" 1
312 1 12 ASP H 1 15 ALA MB . . 5.410 4.715 4.530 4.880 . 0 0 "[ . 1 . 2]" 1
313 1 15 ALA MB 1 28 TYR H . . 3.660 3.081 2.925 3.246 . 0 0 "[ . 1 . 2]" 1
314 1 10 CYS H 1 15 ALA MB . . 4.990 4.372 4.242 4.541 . 0 0 "[ . 1 . 2]" 1
315 1 15 ALA MB 1 17 ASN H . . 3.930 3.218 2.830 3.400 . 0 0 "[ . 1 . 2]" 1
316 1 15 ALA H 1 15 ALA MB . . 3.200 2.905 2.866 2.925 . 0 0 "[ . 1 . 2]" 1
317 1 15 ALA MB 1 29 TYR QE . . 3.970 2.280 1.929 2.990 . 0 0 "[ . 1 . 2]" 1
318 1 15 ALA MB 1 28 TYR QD . . 5.410 5.399 5.301 5.446 0.036 18 0 "[ . 1 . 2]" 1
319 1 21 ILE MD 1 22 ASN H . . 5.360 3.609 3.605 3.617 . 0 0 "[ . 1 . 2]" 1
320 1 21 ILE MG 1 22 ASN H . . 3.770 3.346 3.245 3.399 . 0 0 "[ . 1 . 2]" 1
321 1 21 ILE H 1 21 ILE MG . . 4.670 2.210 2.173 2.253 . 0 0 "[ . 1 . 2]" 1
322 1 21 ILE MG 1 25 CYS H . . 5.300 2.576 2.556 2.589 . 0 0 "[ . 1 . 2]" 1
323 1 3 VAL MG2 1 9 TYR QE . . 4.980 3.885 3.659 4.246 . 0 0 "[ . 1 . 2]" 1
324 1 3 VAL MG1 1 9 TYR QE . . 5.500 5.424 5.262 5.508 0.008 18 0 "[ . 1 . 2]" 1
325 1 3 VAL MG1 1 4 GLU H . . 4.500 3.964 3.822 4.100 . 0 0 "[ . 1 . 2]" 1
326 1 3 VAL MG2 1 4 GLU H . . 4.730 1.995 1.916 2.209 . 0 0 "[ . 1 . 2]" 1
327 1 3 VAL H 1 3 VAL MG1 . . 4.050 2.829 1.952 3.273 . 0 0 "[ . 1 . 2]" 1
328 1 3 VAL H 1 3 VAL MG2 . . 3.640 1.980 1.917 2.339 . 0 0 "[ . 1 . 2]" 1
329 1 3 VAL MG2 1 5 ASN H . . 4.640 4.090 3.627 4.818 0.178 18 0 "[ . 1 . 2]" 1
330 1 9 TYR QD 1 10 CYS HB3 . . 5.190 4.878 4.729 5.009 . 0 0 "[ . 1 . 2]" 1
331 1 9 TYR QD 1 25 CYS HB3 . . 5.450 4.841 4.740 4.892 . 0 0 "[ . 1 . 2]" 1
332 1 9 TYR QE 1 25 CYS HB3 . . 4.450 4.463 4.457 4.474 0.024 9 0 "[ . 1 . 2]" 1
333 1 9 TYR QE 1 10 CYS HB2 . . 4.720 4.726 4.656 4.737 0.017 6 0 "[ . 1 . 2]" 1
334 1 24 ASN HB3 1 24 ASN HD22 . . 4.170 3.683 3.532 3.881 . 0 0 "[ . 1 . 2]" 1
335 1 10 CYS HB3 1 28 TYR H . . 5.140 4.491 4.420 4.762 . 0 0 "[ . 1 . 2]" 1
336 1 10 CYS HB3 1 17 ASN H . . 5.500 5.199 5.003 5.514 0.014 20 0 "[ . 1 . 2]" 1
337 1 24 ASN H 1 24 ASN HB3 . . 4.220 3.846 3.844 3.848 . 0 0 "[ . 1 . 2]" 1
338 1 24 ASN HB2 1 25 CYS H . . 3.850 2.550 2.537 2.565 . 0 0 "[ . 1 . 2]" 1
339 1 10 CYS HB3 1 11 GLN H . . 3.730 2.815 2.702 3.118 . 0 0 "[ . 1 . 2]" 1
340 1 27 CYS H 1 27 CYS HB3 . . 4.030 3.697 3.659 3.816 . 0 0 "[ . 1 . 2]" 1
341 1 25 CYS HB3 1 26 HIS H . . 4.270 2.950 2.795 3.058 . 0 0 "[ . 1 . 2]" 1
342 1 12 ASP HB3 1 13 LYS H . . 3.850 3.132 2.417 3.520 . 0 0 "[ . 1 . 2]" 1
343 1 12 ASP HB2 1 13 LYS H . . 4.600 3.840 3.252 3.974 . 0 0 "[ . 1 . 2]" 1
344 1 20 CYS HB3 1 26 HIS HE1 . . 5.500 5.320 5.211 5.438 . 0 0 "[ . 1 . 2]" 1
345 1 20 CYS HB2 1 26 HIS HE1 . . 5.370 5.073 4.941 5.192 . 0 0 "[ . 1 . 2]" 1
346 1 7 ARG QD 1 11 GLN HE22 . . 4.050 2.394 1.909 3.748 . 0 0 "[ . 1 . 2]" 1
347 1 2 CYS HB3 1 4 GLU H . . 5.490 3.866 2.867 4.592 . 0 0 "[ . 1 . 2]" 1
348 1 10 CYS H 1 12 ASP HB2 . . 5.470 5.291 5.133 5.480 0.010 18 0 "[ . 1 . 2]" 1
349 1 5 ASN HB2 1 8 LYS H . . 4.920 2.671 2.505 2.715 . 0 0 "[ . 1 . 2]" 1
350 1 2 CYS HB2 1 4 GLU H . . 5.500 4.929 3.232 5.454 . 0 0 "[ . 1 . 2]" 1
351 1 2 CYS HB3 1 3 VAL H . . 4.580 3.246 2.713 4.065 . 0 0 "[ . 1 . 2]" 1
352 1 29 TYR H 1 29 TYR HB3 . . 4.000 3.697 3.667 3.748 . 0 0 "[ . 1 . 2]" 1
353 1 20 CYS H 1 20 CYS HB3 . . 3.750 3.441 3.345 3.504 . 0 0 "[ . 1 . 2]" 1
354 1 28 TYR HB2 1 29 TYR H . . 4.810 4.353 4.193 4.388 . 0 0 "[ . 1 . 2]" 1
355 1 2 CYS H 1 2 CYS HB3 . . 3.980 3.669 3.531 4.053 0.073 17 0 "[ . 1 . 2]" 1
356 1 6 CYS H 1 20 CYS HB2 . . 5.260 5.242 4.939 5.264 0.004 13 0 "[ . 1 . 2]" 1
357 1 5 ASN HB2 1 6 CYS H . . 4.850 4.126 4.102 4.152 . 0 0 "[ . 1 . 2]" 1
358 1 6 CYS H 1 9 TYR HB3 . . 5.370 4.175 4.128 4.357 . 0 0 "[ . 1 . 2]" 1
359 1 9 TYR HB3 1 11 GLN H . . 5.400 4.912 4.603 5.002 . 0 0 "[ . 1 . 2]" 1
360 1 17 ASN HB2 1 18 GLY H . . 4.890 3.889 3.762 4.428 . 0 0 "[ . 1 . 2]" 1
361 1 12 ASP H 1 12 ASP HB3 . . 3.630 2.863 2.680 3.092 . 0 0 "[ . 1 . 2]" 1
362 1 5 ASN HB3 1 7 ARG H . . 3.700 3.144 3.094 3.197 . 0 0 "[ . 1 . 2]" 1
363 1 5 ASN HB2 1 7 ARG H . . 3.510 3.440 3.374 3.478 . 0 0 "[ . 1 . 2]" 1
364 1 7 ARG HA 1 10 CYS H . . 4.500 3.984 3.929 4.063 . 0 0 "[ . 1 . 2]" 1
365 1 7 ARG H 1 18 GLY HA3 . . 5.320 3.857 3.538 4.157 . 0 0 "[ . 1 . 2]" 1
366 1 18 GLY HA3 1 28 TYR H . . 4.640 3.988 3.691 4.269 . 0 0 "[ . 1 . 2]" 1
367 1 7 ARG HA 1 17 ASN HD21 . . 5.450 4.909 4.640 5.373 . 0 0 "[ . 1 . 2]" 1
368 1 18 GLY HA3 1 28 TYR QD . . 4.740 4.023 3.697 4.267 . 0 0 "[ . 1 . 2]" 1
369 1 10 CYS HA 1 13 LYS H . . 3.730 3.316 3.229 3.504 . 0 0 "[ . 1 . 2]" 1
370 1 11 GLN HA 1 13 LYS H . . 4.650 3.940 3.644 4.679 0.029 9 0 "[ . 1 . 2]" 1
371 1 11 GLN HA 1 15 ALA H . . 3.370 2.587 2.557 2.629 . 0 0 "[ . 1 . 2]" 1
372 1 17 ASN H 1 29 TYR HA . . 5.020 3.992 3.870 4.091 . 0 0 "[ . 1 . 2]" 1
373 1 4 GLU HA 1 5 ASN H . . 3.340 2.805 2.774 2.859 . 0 0 "[ . 1 . 2]" 1
374 1 8 LYS HA 1 10 CYS H . . 5.100 4.190 4.011 4.675 . 0 0 "[ . 1 . 2]" 1
375 1 22 ASN H 1 22 ASN HA . . 3.010 2.698 2.696 2.701 . 0 0 "[ . 1 . 2]" 1
376 1 7 ARG HA 1 15 ALA MB . . 5.410 4.736 4.664 4.854 . 0 0 "[ . 1 . 2]" 1
377 1 15 ALA MB 1 18 GLY HA3 . . 5.430 4.347 4.084 4.528 . 0 0 "[ . 1 . 2]" 1
378 1 15 ALA MB 1 27 CYS HA . . 4.540 4.252 4.201 4.284 . 0 0 "[ . 1 . 2]" 1
379 1 15 ALA MB 1 18 GLY HA2 . . 5.290 4.823 4.531 5.027 . 0 0 "[ . 1 . 2]" 1
380 1 15 ALA MB 1 17 ASN HA . . 5.040 4.397 4.281 4.506 . 0 0 "[ . 1 . 2]" 1
381 1 15 ALA MB 1 29 TYR HA . . 4.450 4.030 3.878 4.254 . 0 0 "[ . 1 . 2]" 1
382 1 13 LYS QG 1 15 ALA MB . . 4.960 3.461 3.347 3.654 . 0 0 "[ . 1 . 2]" 1
383 1 15 ALA MB 1 16 ARG HB2 . . 5.050 4.589 4.521 4.652 . 0 0 "[ . 1 . 2]" 1
384 1 15 ALA MB 1 16 ARG HB3 . . 5.440 5.294 5.114 5.476 0.036 5 0 "[ . 1 . 2]" 1
385 1 13 LYS HB2 1 15 ALA MB . . 5.500 5.521 5.463 5.590 0.090 18 0 "[ . 1 . 2]" 1
386 1 11 GLN HG2 1 15 ALA MB . . 5.220 3.897 3.684 4.071 . 0 0 "[ . 1 . 2]" 1
387 1 21 ILE HB 1 21 ILE MD . . 3.590 2.178 2.064 2.260 . 0 0 "[ . 1 . 2]" 1
388 1 1 ALA MB 1 3 VAL MG1 . . 5.190 3.885 3.370 5.188 . 0 0 "[ . 1 . 2]" 1
389 1 21 ILE HG12 1 21 ILE MG . . 3.620 2.015 2.003 2.027 . 0 0 "[ . 1 . 2]" 1
390 1 3 VAL MG1 1 4 GLU HG2 . . 4.830 4.787 4.672 4.834 0.004 10 0 "[ . 1 . 2]" 1
391 1 3 VAL MG2 1 4 GLU HG2 . . 4.900 2.076 1.977 2.301 . 0 0 "[ . 1 . 2]" 1
392 1 3 VAL MG2 1 4 GLU HG3 . . 5.500 3.586 3.551 3.683 . 0 0 "[ . 1 . 2]" 1
393 1 3 VAL MG2 1 9 TYR HB2 . . 4.300 3.583 3.332 3.804 . 0 0 "[ . 1 . 2]" 1
394 1 21 ILE MG 1 26 HIS HB2 . . 4.170 3.933 3.902 3.989 . 0 0 "[ . 1 . 2]" 1
395 1 3 VAL MG2 1 9 TYR HB3 . . 4.670 4.637 4.218 4.678 0.008 14 0 "[ . 1 . 2]" 1
396 1 3 VAL HA 1 3 VAL MG2 . . 3.620 3.193 3.174 3.200 . 0 0 "[ . 1 . 2]" 1
397 1 21 ILE HA 1 21 ILE MG . . 3.530 3.186 3.185 3.187 . 0 0 "[ . 1 . 2]" 1
398 1 16 ARG HB3 1 16 ARG QD . . 3.620 3.003 2.394 3.389 . 0 0 "[ . 1 . 2]" 1
399 1 1 ALA MB 1 2 CYS HB3 . . 5.500 5.285 4.971 5.502 0.002 17 0 "[ . 1 . 2]" 1
400 1 19 LYS HG2 1 28 TYR HB2 . . 5.500 5.250 5.088 5.437 . 0 0 "[ . 1 . 2]" 1
401 1 4 GLU HG3 1 9 TYR HB2 . . 4.660 2.069 1.999 2.222 . 0 0 "[ . 1 . 2]" 1
402 1 19 LYS HG3 1 26 HIS HB2 . . 5.500 5.481 5.429 5.553 0.053 8 0 "[ . 1 . 2]" 1
403 1 1 ALA MB 1 2 CYS HB2 . . 4.840 4.319 3.879 4.731 . 0 0 "[ . 1 . 2]" 1
404 1 5 ASN HB2 1 8 LYS HB2 . . 4.580 3.290 2.966 3.354 . 0 0 "[ . 1 . 2]" 1
405 1 9 TYR HB3 1 13 LYS QD . . 5.500 5.390 5.068 5.542 0.042 10 0 "[ . 1 . 2]" 1
406 1 12 ASP HB3 1 13 LYS HB3 . . 4.470 4.089 3.958 4.184 . 0 0 "[ . 1 . 2]" 1
407 1 16 ARG QG 1 17 ASN HB2 . . 5.390 4.818 4.471 5.272 . 0 0 "[ . 1 . 2]" 1
408 1 13 LYS HA 1 13 LYS QD . . 5.060 4.358 4.273 4.548 . 0 0 "[ . 1 . 2]" 1
409 1 21 ILE HG12 1 22 ASN HA . . 5.360 4.675 4.641 4.740 . 0 0 "[ . 1 . 2]" 1
410 1 20 CYS HA 1 21 ILE HB . . 5.320 4.304 4.263 4.342 . 0 0 "[ . 1 . 2]" 1
411 1 7 ARG HG3 1 17 ASN HA . . 4.770 3.771 3.267 4.054 . 0 0 "[ . 1 . 2]" 1
412 1 4 GLU HA 1 4 GLU HG2 . . 4.180 3.716 3.635 3.738 . 0 0 "[ . 1 . 2]" 1
413 1 15 ALA HA 1 27 CYS HB2 . . 5.470 5.491 5.475 5.501 0.031 8 0 "[ . 1 . 2]" 1
414 1 15 ALA HA 1 27 CYS HB3 . . 4.930 4.752 4.669 4.806 . 0 0 "[ . 1 . 2]" 1
415 1 6 CYS QB 1 18 GLY HA3 . . 4.110 2.625 2.404 2.843 . 0 0 "[ . 1 . 2]" 1
416 1 18 GLY HA3 1 27 CYS HB3 . . 5.160 3.778 3.511 4.080 . 0 0 "[ . 1 . 2]" 1
417 1 7 ARG HA 1 10 CYS HB3 . . 4.370 4.146 3.911 4.268 . 0 0 "[ . 1 . 2]" 1
418 1 6 CYS QB 1 7 ARG HA . . 5.040 3.847 3.833 3.886 . 0 0 "[ . 1 . 2]" 1
419 1 2 CYS HB3 1 3 VAL MG2 . . 4.840 4.548 3.017 4.841 0.001 16 0 "[ . 1 . 2]" 1
420 1 21 ILE MG 1 26 HIS HB3 . . 4.710 2.324 2.293 2.398 . 0 0 "[ . 1 . 2]" 1
421 1 21 ILE MD 1 26 HIS HB2 . . 3.850 3.777 3.683 3.850 0.000 18 0 "[ . 1 . 2]" 1
422 1 21 ILE MD 1 26 HIS HB3 . . 3.890 3.026 2.832 3.129 . 0 0 "[ . 1 . 2]" 1
423 1 21 ILE HG13 1 26 HIS HB3 . . 5.430 5.340 5.298 5.404 . 0 0 "[ . 1 . 2]" 1
424 1 2 CYS HB2 1 3 VAL MG2 . . 5.500 5.309 2.651 5.549 0.049 17 0 "[ . 1 . 2]" 1
425 1 10 CYS HB3 1 15 ALA MB . . 3.850 2.162 1.988 2.362 . 0 0 "[ . 1 . 2]" 1
426 1 15 ALA MB 1 27 CYS HB2 . . 3.530 3.347 3.260 3.450 . 0 0 "[ . 1 . 2]" 1
427 1 15 ALA MB 1 27 CYS HB3 . . 3.390 2.427 2.377 2.495 . 0 0 "[ . 1 . 2]" 1
428 1 10 CYS HB2 1 15 ALA MB . . 3.880 3.549 3.394 3.748 . 0 0 "[ . 1 . 2]" 1
429 1 11 GLN HG3 1 15 ALA MB . . 4.300 2.979 2.803 3.293 . 0 0 "[ . 1 . 2]" 1
430 1 4 GLU HG2 1 9 TYR HB2 . . 4.320 2.443 2.289 2.537 . 0 0 "[ . 1 . 2]" 1
431 1 19 LYS HB2 1 20 CYS HB2 . . 4.760 4.309 4.154 4.461 . 0 0 "[ . 1 . 2]" 1
432 1 19 LYS HB2 1 20 CYS HB3 . . 5.460 5.261 5.205 5.424 . 0 0 "[ . 1 . 2]" 1
433 1 8 LYS HB2 1 8 LYS QE . . 3.830 3.052 2.034 3.743 . 0 0 "[ . 1 . 2]" 1
434 1 21 ILE HB 1 26 HIS HB3 . . 4.300 3.139 3.109 3.184 . 0 0 "[ . 1 . 2]" 1
435 1 21 ILE HB 1 26 HIS HB2 . . 4.410 4.404 4.296 4.442 0.032 18 0 "[ . 1 . 2]" 1
436 1 21 ILE HG12 1 26 HIS HB3 . . 4.780 4.796 4.781 4.826 0.046 20 0 "[ . 1 . 2]" 1
437 1 21 ILE HG12 1 22 ASN HB2 . . 5.200 3.604 3.090 4.657 . 0 0 "[ . 1 . 2]" 1
438 1 4 GLU HG3 1 9 TYR HB3 . . 3.860 3.596 3.368 3.684 . 0 0 "[ . 1 . 2]" 1
439 1 5 ASN HB2 1 8 LYS QD . . 5.500 4.845 4.370 5.375 . 0 0 "[ . 1 . 2]" 1
440 1 16 ARG HB3 1 17 ASN HB2 . . 4.390 3.234 3.153 3.612 . 0 0 "[ . 1 . 2]" 1
441 1 21 ILE HG12 1 22 ASN HB3 . . 5.200 4.179 3.173 4.831 . 0 0 "[ . 1 . 2]" 1
442 1 4 GLU QB 1 9 TYR HB2 . . 4.740 4.028 3.953 4.104 . 0 0 "[ . 1 . 2]" 1
443 1 4 GLU QB 1 9 TYR HB3 . . 5.420 5.393 5.178 5.432 0.012 15 0 "[ . 1 . 2]" 1
444 1 9 TYR HA 1 12 ASP HB2 . . 4.530 3.789 3.501 4.012 . 0 0 "[ . 1 . 2]" 1
445 1 9 TYR HA 1 12 ASP HB3 . . 5.090 4.175 3.992 4.571 . 0 0 "[ . 1 . 2]" 1
446 1 2 CYS HB3 1 3 VAL HA . . 5.500 4.840 4.596 5.172 . 0 0 "[ . 1 . 2]" 1
447 1 18 GLY HA3 1 28 TYR HB2 . . 5.500 5.170 4.769 5.608 0.108 20 0 "[ . 1 . 2]" 1
448 1 16 ARG HA 1 16 ARG QD . . 4.770 3.284 1.960 4.000 . 0 0 "[ . 1 . 2]" 1
449 1 28 TYR HB2 1 29 TYR HA . . 5.490 5.073 4.916 5.123 . 0 0 "[ . 1 . 2]" 1
450 1 6 CYS HA 1 9 TYR HB3 . . 3.400 1.995 1.980 2.155 . 0 0 "[ . 1 . 2]" 1
451 1 19 LYS HA 1 20 CYS HB2 . . 4.770 4.467 4.347 4.566 . 0 0 "[ . 1 . 2]" 1
452 1 6 CYS HA 1 9 TYR HB2 . . 4.190 3.465 3.432 3.634 . 0 0 "[ . 1 . 2]" 1
453 1 20 CYS HB3 1 25 CYS HA . . 5.290 4.340 4.094 4.553 . 0 0 "[ . 1 . 2]" 1
454 1 6 CYS QB 1 27 CYS HA . . 4.020 3.871 3.784 4.023 0.003 15 0 "[ . 1 . 2]" 1
455 1 10 CYS HB2 1 27 CYS HA . . 4.620 4.227 4.081 4.471 . 0 0 "[ . 1 . 2]" 1
456 1 6 CYS QB 1 19 LYS HA . . 3.940 2.283 2.072 2.390 . 0 0 "[ . 1 . 2]" 1
457 1 7 ARG HA 1 11 GLN HG3 . . 4.400 3.762 3.644 3.993 . 0 0 "[ . 1 . 2]" 1
458 1 7 ARG HA 1 7 ARG HG3 . . 3.460 2.797 2.386 2.888 . 0 0 "[ . 1 . 2]" 1
459 1 7 ARG HA 1 7 ARG HG2 . . 3.830 2.243 2.169 2.621 . 0 0 "[ . 1 . 2]" 1
460 1 3 VAL HA 1 3 VAL MG1 . . 3.030 2.271 2.198 2.409 . 0 0 "[ . 1 . 2]" 1
461 1 11 GLN HA 1 15 ALA MB . . 4.080 2.713 2.457 2.922 . 0 0 "[ . 1 . 2]" 1
462 1 17 ASN HB3 1 18 GLY HA2 . . 4.880 4.093 3.943 4.495 . 0 0 "[ . 1 . 2]" 1
463 1 18 GLY HA2 1 27 CYS HB3 . . 4.460 3.775 3.541 3.921 . 0 0 "[ . 1 . 2]" 1
464 1 25 CYS HA 1 26 HIS HB3 . . 4.770 4.300 4.288 4.343 . 0 0 "[ . 1 . 2]" 1
465 1 20 CYS HB2 1 25 CYS HA . . 5.460 5.034 4.894 5.160 . 0 0 "[ . 1 . 2]" 1
466 1 20 CYS HA 1 25 CYS HA . . 3.310 2.149 2.050 2.237 . 0 0 "[ . 1 . 2]" 1
467 1 15 ALA HA 1 16 ARG QG . . 5.500 5.089 3.857 5.490 . 0 0 "[ . 1 . 2]" 1
468 1 10 CYS HA 1 13 LYS QD . . 4.430 2.243 1.957 2.417 . 0 0 "[ . 1 . 2]" 1
469 1 10 CYS HA 1 13 LYS QG . . 3.920 1.979 1.935 2.101 . 0 0 "[ . 1 . 2]" 1
470 1 21 ILE HA 1 21 ILE HG13 . . 3.470 2.199 2.166 2.217 . 0 0 "[ . 1 . 2]" 1
471 1 21 ILE HA 1 21 ILE MD . . 3.860 3.421 3.357 3.465 . 0 0 "[ . 1 . 2]" 1
472 1 21 ILE HA 1 21 ILE HG12 . . 3.750 3.334 3.328 3.346 . 0 0 "[ . 1 . 2]" 1
473 1 16 ARG HA 1 16 ARG QG . . 3.760 2.165 2.008 2.872 . 0 0 "[ . 1 . 2]" 1
474 1 16 ARG QG 1 29 TYR HA . . 5.400 4.458 2.674 4.824 . 0 0 "[ . 1 . 2]" 1
475 1 16 ARG HB3 1 29 TYR HA . . 4.570 4.331 3.675 4.575 0.005 5 0 "[ . 1 . 2]" 1
476 1 13 LYS HA 1 13 LYS QG . . 3.650 3.323 3.300 3.340 . 0 0 "[ . 1 . 2]" 1
477 1 7 ARG HA 1 7 ARG QD . . 4.390 3.881 3.779 4.046 . 0 0 "[ . 1 . 2]" 1
478 1 10 CYS HB3 1 18 GLY HA3 . . 3.810 3.625 3.279 3.781 . 0 0 "[ . 1 . 2]" 1
479 1 10 CYS HB2 1 18 GLY HA3 . . 4.160 3.508 3.357 3.634 . 0 0 "[ . 1 . 2]" 1
480 1 3 VAL HA 1 4 GLU HG2 . . 5.450 5.288 5.130 5.332 . 0 0 "[ . 1 . 2]" 1
481 1 1 ALA MB 1 3 VAL HA . . 5.470 4.928 4.333 5.213 . 0 0 "[ . 1 . 2]" 1
482 1 7 ARG HG2 1 18 GLY HA3 . . 5.500 4.058 3.852 4.728 . 0 0 "[ . 1 . 2]" 1
483 1 18 GLY HA3 1 19 LYS HG2 . . 5.500 4.355 4.284 4.600 . 0 0 "[ . 1 . 2]" 1
484 1 8 LYS HA 1 11 GLN HG3 . . 4.600 4.008 3.841 4.164 . 0 0 "[ . 1 . 2]" 1
485 1 8 LYS HA 1 11 GLN HB2 . . 3.430 1.999 1.964 2.051 . 0 0 "[ . 1 . 2]" 1
486 1 7 ARG QB 1 8 LYS HA . . 4.440 3.695 3.681 3.739 . 0 0 "[ . 1 . 2]" 1
487 1 8 LYS HA 1 11 GLN HB3 . . 4.690 3.538 3.307 3.640 . 0 0 "[ . 1 . 2]" 1
488 1 8 LYS HA 1 8 LYS HB2 . . 3.090 2.691 2.659 2.708 . 0 0 "[ . 1 . 2]" 1
489 1 8 LYS HA 1 8 LYS QD . . 4.570 3.329 2.194 4.006 . 0 0 "[ . 1 . 2]" 1
490 1 4 GLU QB 1 9 TYR HA . . 5.410 4.740 4.584 5.426 0.016 18 0 "[ . 1 . 2]" 1
491 1 10 CYS HA 1 13 LYS HB2 . . 5.130 4.699 4.616 4.838 . 0 0 "[ . 1 . 2]" 1
492 1 8 LYS HB3 1 9 TYR HA . . 4.700 3.923 3.887 3.944 . 0 0 "[ . 1 . 2]" 1
493 1 15 ALA HA 1 16 ARG HB2 . . 5.050 4.237 4.170 4.589 . 0 0 "[ . 1 . 2]" 1
494 1 10 CYS HB3 1 11 GLN HA . . 5.060 3.920 3.883 4.027 . 0 0 "[ . 1 . 2]" 1
495 1 11 GLN HA 1 11 GLN HG3 . . 3.610 2.546 2.499 2.627 . 0 0 "[ . 1 . 2]" 1
496 1 11 GLN HA 1 11 GLN HG2 . . 3.260 2.748 2.588 2.826 . 0 0 "[ . 1 . 2]" 1
497 1 5 ASN HD21 1 8 LYS QG . . 5.440 4.976 4.390 5.224 . 0 0 "[ . 1 . 2]" 1
498 1 8 LYS H 1 8 LYS QG . . 5.140 3.923 3.760 4.060 . 0 0 "[ . 1 . 2]" 1
499 1 8 LYS HA 1 8 LYS QG . . 3.610 2.200 2.074 2.611 . 0 0 "[ . 1 . 2]" 1
500 1 9 TYR QD 1 13 LYS QE . . 4.950 4.728 3.765 4.981 0.031 17 0 "[ . 1 . 2]" 1
501 1 13 LYS H 1 14 GLY QA . . 4.970 4.187 3.993 4.523 . 0 0 "[ . 1 . 2]" 1
502 1 14 GLY QA 1 15 ALA H . . 3.180 2.211 2.170 2.248 . 0 0 "[ . 1 . 2]" 1
503 1 14 GLY QA 1 15 ALA MB . . 5.440 3.711 3.672 3.763 . 0 0 "[ . 1 . 2]" 1
504 1 19 LYS QE 1 21 ILE MD . . 4.880 4.501 4.061 4.884 0.004 1 0 "[ . 1 . 2]" 1
505 1 19 LYS QE 1 28 TYR QE . . 5.130 2.646 2.095 3.695 . 0 0 "[ . 1 . 2]" 1
506 1 21 ILE MG 1 22 ASN QB . . 4.360 3.996 3.874 4.393 0.033 9 0 "[ . 1 . 2]" 1
507 1 21 ILE HG12 1 22 ASN QB . . 4.380 3.286 3.047 4.105 . 0 0 "[ . 1 . 2]" 1
508 1 21 ILE HG13 1 22 ASN QB . . 5.460 3.561 3.289 4.190 . 0 0 "[ . 1 . 2]" 1
509 1 21 ILE MD 1 22 ASN QB . . 5.440 4.280 4.073 4.948 . 0 0 "[ . 1 . 2]" 1
510 1 22 ASN QB 1 23 SER H . . 3.380 2.291 2.084 2.805 . 0 0 "[ . 1 . 2]" 1
511 1 22 ASN QB 1 24 ASN H . . 5.420 4.516 4.432 4.826 . 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 9
_Distance_constraint_stats_list.Viol_count 35
_Distance_constraint_stats_list.Viol_total 4.478
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0064
_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 2 CYS 0.093 0.035 18 0 "[ . 1 . 2]"
1 6 CYS 0.026 0.010 20 0 "[ . 1 . 2]"
1 10 CYS 0.105 0.014 12 0 "[ . 1 . 2]"
1 20 CYS 0.093 0.035 18 0 "[ . 1 . 2]"
1 25 CYS 0.026 0.010 20 0 "[ . 1 . 2]"
1 27 CYS 0.105 0.014 12 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 2 CYS SG 1 20 CYS SG . . 2.100 1.378 1.282 1.829 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 20 CYS CB . . 3.100 2.980 2.827 3.135 0.035 18 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 20 CYS SG . . 3.100 3.099 3.070 3.105 0.005 14 0 "[ . 1 . 2]" 2
4 1 6 CYS SG 1 25 CYS SG . . 2.100 1.482 1.098 1.873 . 0 0 "[ . 1 . 2]" 2
5 1 6 CYS SG 1 25 CYS CB . . 3.100 2.821 2.619 2.961 . 0 0 "[ . 1 . 2]" 2
6 1 6 CYS CB 1 25 CYS SG . . 3.100 2.991 2.776 3.110 0.010 20 0 "[ . 1 . 2]" 2
7 1 10 CYS SG 1 27 CYS SG . . 2.100 2.041 1.705 2.114 0.014 12 0 "[ . 1 . 2]" 2
8 1 10 CYS SG 1 27 CYS CB . . 3.100 2.938 2.824 2.976 . 0 0 "[ . 1 . 2]" 2
9 1 10 CYS CB 1 27 CYS SG . . 3.100 2.986 2.830 3.030 . 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 18
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 154.809
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0435
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0215
_Distance_constraint_stats_list.Viol_average_violations_only 0.0530
_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 5 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.086 0.015 15 0 "[ . 1 . 2]"
1 7 ARG 0.013 0.013 18 0 "[ . 1 . 2]"
1 9 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.086 0.015 15 0 "[ . 1 . 2]"
1 11 GLN 0.013 0.013 18 0 "[ . 1 . 2]"
1 17 ASN 1.390 0.090 18 0 "[ . 1 . 2]"
1 19 LYS 0.861 0.083 20 0 "[ . 1 . 2]"
1 21 ILE 5.389 0.180 16 0 "[ . 1 . 2]"
1 24 ASN 5.389 0.180 16 0 "[ . 1 . 2]"
1 26 HIS 0.861 0.083 20 0 "[ . 1 . 2]"
1 28 TYR 1.390 0.090 18 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 5 ASN O 1 9 TYR H . . 2.000 1.846 1.816 1.908 . 0 0 "[ . 1 . 2]" 3
2 1 5 ASN O 1 9 TYR N . . 3.000 2.781 2.744 2.850 . 0 0 "[ . 1 . 2]" 3
3 1 6 CYS O 1 10 CYS H . . 2.000 1.967 1.834 2.015 0.015 15 0 "[ . 1 . 2]" 3
4 1 6 CYS O 1 10 CYS N . . 3.000 2.819 2.749 2.863 . 0 0 "[ . 1 . 2]" 3
5 1 7 ARG O 1 11 GLN H . . 2.000 1.846 1.798 2.013 0.013 18 0 "[ . 1 . 2]" 3
6 1 7 ARG O 1 11 GLN N . . 3.000 2.747 2.733 2.806 . 0 0 "[ . 1 . 2]" 3
7 1 17 ASN O 1 28 TYR H . . 2.000 1.891 1.843 2.050 0.050 20 0 "[ . 1 . 2]" 3
8 1 17 ASN O 1 28 TYR N . . 3.000 2.727 2.675 2.747 . 0 0 "[ . 1 . 2]" 3
9 1 17 ASN H 1 28 TYR O . . 2.000 2.056 2.035 2.090 0.090 18 0 "[ . 1 . 2]" 3
10 1 17 ASN N 1 28 TYR O . . 3.000 2.995 2.922 3.038 0.038 19 0 "[ . 1 . 2]" 3
11 1 19 LYS O 1 26 HIS H . . 2.000 2.037 2.006 2.083 0.083 20 0 "[ . 1 . 2]" 3
12 1 19 LYS O 1 26 HIS N . . 3.000 2.975 2.941 3.005 0.005 20 0 "[ . 1 . 2]" 3
13 1 19 LYS H 1 26 HIS O . . 2.000 1.994 1.920 2.019 0.019 11 0 "[ . 1 . 2]" 3
14 1 19 LYS N 1 26 HIS O . . 3.000 2.967 2.895 2.990 . 0 0 "[ . 1 . 2]" 3
15 1 21 ILE O 1 24 ASN H . . 2.000 2.174 2.156 2.180 0.180 16 0 "[ . 1 . 2]" 3
16 1 21 ILE O 1 24 ASN N . . 3.000 2.685 2.681 2.691 . 0 0 "[ . 1 . 2]" 3
17 1 21 ILE H 1 24 ASN O . . 2.000 2.076 2.065 2.094 0.094 20 0 "[ . 1 . 2]" 3
18 1 21 ILE N 1 24 ASN O . . 3.000 3.020 3.009 3.032 0.032 20 0 "[ . 1 . 2]" 3
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