NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
553461 |
2ln4   |
18146 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ln4
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 406
_Distance_constraint_stats_list.Viol_count 184
_Distance_constraint_stats_list.Viol_total 37.216
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0101
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 THR 0.083 0.026 8 0 "[ . 1 . 2]"
1 3 CYS 0.103 0.026 8 0 "[ . 1 . 2]"
1 4 ASP 0.059 0.021 13 0 "[ . 1 . 2]"
1 5 VAL 0.004 0.004 16 0 "[ . 1 . 2]"
1 6 LEU 0.003 0.003 14 0 "[ . 1 . 2]"
1 7 SER 0.010 0.009 13 0 "[ . 1 . 2]"
1 8 PHE 0.184 0.075 18 0 "[ . 1 . 2]"
1 9 GLU 0.618 0.085 15 0 "[ . 1 . 2]"
1 10 ALA 0.491 0.079 16 0 "[ . 1 . 2]"
1 11 LYS 0.171 0.029 4 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ILE 0.133 0.040 5 0 "[ . 1 . 2]"
1 14 ALA 0.129 0.040 5 0 "[ . 1 . 2]"
1 15 VAL 0.061 0.027 12 0 "[ . 1 . 2]"
1 16 ASN 0.006 0.006 13 0 "[ . 1 . 2]"
1 17 HIS 0.001 0.001 10 0 "[ . 1 . 2]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ALA 0.005 0.003 13 0 "[ . 1 . 2]"
1 20 CYS 0.079 0.011 18 0 "[ . 1 . 2]"
1 21 ALA 0.023 0.011 18 0 "[ . 1 . 2]"
1 22 LEU 0.005 0.003 13 0 "[ . 1 . 2]"
1 23 HIS 0.003 0.003 19 0 "[ . 1 . 2]"
1 24 CYS 0.026 0.007 18 0 "[ . 1 . 2]"
1 25 ILE 0.291 0.050 16 0 "[ . 1 . 2]"
1 26 ALA 0.291 0.050 16 0 "[ . 1 . 2]"
1 27 LEU 0.009 0.006 2 0 "[ . 1 . 2]"
1 28 ARG 0.081 0.033 19 0 "[ . 1 . 2]"
1 29 LYS 0.073 0.033 19 0 "[ . 1 . 2]"
1 30 LYS 0.114 0.041 10 0 "[ . 1 . 2]"
1 31 GLY 0.019 0.008 8 0 "[ . 1 . 2]"
1 32 GLY 0.024 0.014 8 0 "[ . 1 . 2]"
1 33 SER 0.046 0.025 20 0 "[ . 1 . 2]"
1 34 CYS 0.017 0.010 20 0 "[ . 1 . 2]"
1 35 GLN 0.012 0.005 20 0 "[ . 1 . 2]"
1 36 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.002 0.002 8 0 "[ . 1 . 2]"
1 38 VAL 0.016 0.010 20 0 "[ . 1 . 2]"
1 39 CYS 0.027 0.008 16 0 "[ . 1 . 2]"
1 40 VAL 0.045 0.025 20 0 "[ . 1 . 2]"
1 41 CYS 0.020 0.007 10 0 "[ . 1 . 2]"
1 42 ARG 0.082 0.014 8 0 "[ . 1 . 2]"
1 43 ASN 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 2 THR HA 1 2 THR MG . . 3.370 2.301 2.030 3.192 . 0 0 "[ . 1 . 2]" 1
2 1 2 THR HA 1 4 ASP H . . 4.530 3.931 3.225 4.530 0.000 16 0 "[ . 1 . 2]" 1
3 1 2 THR HB 1 3 CYS H . . 3.660 2.790 2.018 3.686 0.026 8 0 "[ . 1 . 2]" 1
4 1 2 THR HB 1 4 ASP H . . 5.040 4.657 3.226 5.037 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR MG 1 3 CYS H . . 3.990 3.495 1.999 3.990 0.000 1 0 "[ . 1 . 2]" 1
6 1 2 THR MG 1 20 CYS H . . 5.320 4.240 3.010 5.323 0.003 18 0 "[ . 1 . 2]" 1
7 1 2 THR MG 1 20 CYS QB . . 4.600 3.691 2.128 4.598 . 0 0 "[ . 1 . 2]" 1
8 1 2 THR MG 1 39 CYS H . . 5.500 4.871 2.959 5.508 0.008 16 0 "[ . 1 . 2]" 1
9 1 2 THR MG 1 39 CYS QB . . 4.740 3.816 2.577 4.732 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS HB2 . . 4.050 2.795 2.303 3.658 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 3 CYS QB . . 3.420 2.598 2.209 3.389 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 3 CYS HB3 . . 4.050 3.184 2.475 4.035 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 4 ASP H . . 3.420 2.816 2.297 3.441 0.021 13 0 "[ . 1 . 2]" 1
14 1 3 CYS QB 1 4 ASP H . . 4.030 3.794 2.974 4.040 0.010 16 0 "[ . 1 . 2]" 1
15 1 3 CYS QB 1 37 GLY QA . . 5.180 2.877 1.906 3.863 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS QB 1 38 VAL H . . 5.340 4.328 3.477 5.153 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS HB2 1 4 ASP H . . 4.590 4.433 3.848 4.591 0.001 1 0 "[ . 1 . 2]" 1
18 1 3 CYS HB3 1 4 ASP H . . 4.590 4.156 3.052 4.511 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASP H 1 4 ASP QB . . 3.460 2.452 2.141 2.936 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASP H 1 5 VAL H . . 4.490 3.212 1.949 4.494 0.004 16 0 "[ . 1 . 2]" 1
21 1 4 ASP HA 1 5 VAL QG . . 4.770 4.143 3.320 4.751 . 0 0 "[ . 1 . 2]" 1
22 1 4 ASP HA 1 6 LEU QB . . 5.270 4.924 4.047 5.271 0.001 15 0 "[ . 1 . 2]" 1
23 1 4 ASP HA 1 6 LEU HG . . 4.670 3.920 3.143 4.647 . 0 0 "[ . 1 . 2]" 1
24 1 4 ASP QB 1 5 VAL H . . 3.800 3.467 2.534 3.794 . 0 0 "[ . 1 . 2]" 1
25 1 4 ASP QB 1 6 LEU H . . 4.740 4.284 3.221 4.743 0.003 14 0 "[ . 1 . 2]" 1
26 1 5 VAL H 1 5 VAL HB . . 3.870 2.988 2.512 3.679 . 0 0 "[ . 1 . 2]" 1
27 1 5 VAL H 1 5 VAL MG1 . . 4.270 3.058 2.027 3.878 . 0 0 "[ . 1 . 2]" 1
28 1 5 VAL H 1 5 VAL QG . . 3.010 2.164 1.874 2.669 . 0 0 "[ . 1 . 2]" 1
29 1 5 VAL H 1 5 VAL MG2 . . 4.270 2.542 1.905 3.860 . 0 0 "[ . 1 . 2]" 1
30 1 5 VAL HA 1 5 VAL MG1 . . 3.610 2.466 2.157 3.195 . 0 0 "[ . 1 . 2]" 1
31 1 5 VAL HA 1 5 VAL MG2 . . 3.610 2.640 2.184 3.200 . 0 0 "[ . 1 . 2]" 1
32 1 5 VAL QG 1 6 LEU HA . . 4.550 3.763 3.070 4.545 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU H 1 6 LEU QB . . 3.490 2.672 2.191 3.315 . 0 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 6 LEU QD . . 4.060 3.018 2.044 3.711 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU H 1 6 LEU HG . . 3.610 2.548 1.950 3.420 . 0 0 "[ . 1 . 2]" 1
36 1 6 LEU HA 1 6 LEU QD . . 3.590 2.721 1.998 3.451 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU HA 1 6 LEU HG . . 4.140 3.186 2.379 3.692 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU HA 1 7 SER H . . 3.230 2.536 2.140 3.014 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU QB 1 7 SER H . . 4.080 3.220 2.164 3.999 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU QD 1 7 SER H . . 5.020 3.590 2.369 4.535 . 0 0 "[ . 1 . 2]" 1
41 1 7 SER H 1 7 SER QB . . 3.590 2.648 2.268 3.358 . 0 0 "[ . 1 . 2]" 1
42 1 7 SER HA 1 8 PHE H . . 3.450 2.449 2.138 3.459 0.009 13 0 "[ . 1 . 2]" 1
43 1 7 SER HA 1 8 PHE QB . . 5.330 4.381 3.863 5.286 . 0 0 "[ . 1 . 2]" 1
44 1 7 SER HA 1 8 PHE QD . . 5.500 4.725 3.702 5.501 0.001 4 0 "[ . 1 . 2]" 1
45 1 7 SER QB 1 8 PHE H . . 3.980 3.105 1.936 3.945 . 0 0 "[ . 1 . 2]" 1
46 1 8 PHE H 1 8 PHE QB . . 3.490 2.609 2.118 3.218 . 0 0 "[ . 1 . 2]" 1
47 1 8 PHE H 1 8 PHE QD . . 4.370 3.294 2.030 4.370 . 0 0 "[ . 1 . 2]" 1
48 1 8 PHE H 1 9 GLU H . . 4.690 3.562 1.921 4.642 . 0 0 "[ . 1 . 2]" 1
49 1 8 PHE HA 1 8 PHE QD . . 3.810 2.949 2.113 3.727 . 0 0 "[ . 1 . 2]" 1
50 1 8 PHE HA 1 9 GLU H . . 3.480 2.801 2.154 3.555 0.075 18 0 "[ . 1 . 2]" 1
51 1 8 PHE QB 1 9 GLU H . . 4.060 2.956 1.976 3.983 . 0 0 "[ . 1 . 2]" 1
52 1 8 PHE QD 1 9 GLU H . . 4.870 3.407 2.421 4.871 0.001 16 0 "[ . 1 . 2]" 1
53 1 8 PHE QD 1 9 GLU HA . . 5.500 4.566 2.943 5.550 0.050 20 0 "[ . 1 . 2]" 1
54 1 8 PHE QD 1 9 GLU QG . . 5.090 4.261 3.205 5.094 0.004 15 0 "[ . 1 . 2]" 1
55 1 9 GLU H 1 9 GLU HB2 . . 3.940 2.796 2.215 3.943 0.003 17 0 "[ . 1 . 2]" 1
56 1 9 GLU H 1 9 GLU QB . . 3.450 2.582 2.147 3.361 . 0 0 "[ . 1 . 2]" 1
57 1 9 GLU H 1 9 GLU HB3 . . 3.940 3.430 2.525 3.879 . 0 0 "[ . 1 . 2]" 1
58 1 9 GLU H 1 9 GLU QG . . 4.010 2.892 2.014 4.095 0.085 15 0 "[ . 1 . 2]" 1
59 1 9 GLU H 1 10 ALA H . . 4.120 3.647 2.665 4.160 0.040 16 0 "[ . 1 . 2]" 1
60 1 9 GLU HA 1 10 ALA H . . 3.510 2.577 2.139 3.555 0.045 11 0 "[ . 1 . 2]" 1
61 1 9 GLU HB2 1 10 ALA H . . 4.450 3.946 1.989 4.529 0.079 16 0 "[ . 1 . 2]" 1
62 1 9 GLU HB3 1 10 ALA H . . 4.450 3.885 2.767 4.494 0.044 6 0 "[ . 1 . 2]" 1
63 1 9 GLU QG 1 10 ALA H . . 4.680 4.160 2.920 4.683 0.003 12 0 "[ . 1 . 2]" 1
64 1 10 ALA H 1 10 ALA MB . . 3.010 2.559 2.194 2.883 . 0 0 "[ . 1 . 2]" 1
65 1 10 ALA H 1 11 LYS H . . 4.160 3.311 1.899 4.185 0.025 11 0 "[ . 1 . 2]" 1
66 1 10 ALA H 1 11 LYS QB . . 4.440 4.236 3.766 4.469 0.029 4 0 "[ . 1 . 2]" 1
67 1 10 ALA HA 1 11 LYS H . . 3.320 2.535 2.142 3.338 0.018 9 0 "[ . 1 . 2]" 1
68 1 10 ALA MB 1 11 LYS H . . 3.840 3.479 2.811 3.720 . 0 0 "[ . 1 . 2]" 1
69 1 11 LYS H 1 11 LYS QB . . 3.830 2.733 2.312 3.278 . 0 0 "[ . 1 . 2]" 1
70 1 11 LYS H 1 11 LYS QG . . 4.210 3.459 2.176 4.206 . 0 0 "[ . 1 . 2]" 1
71 1 11 LYS H 1 12 GLY H . . 4.840 3.324 2.241 4.508 . 0 0 "[ . 1 . 2]" 1
72 1 11 LYS H 1 13 ILE H . . 5.470 4.474 2.736 5.406 . 0 0 "[ . 1 . 2]" 1
73 1 11 LYS H 1 13 ILE MD . . 4.800 3.791 1.957 4.805 0.005 15 0 "[ . 1 . 2]" 1
74 1 11 LYS HA 1 11 LYS QG . . 3.610 2.725 2.231 3.430 . 0 0 "[ . 1 . 2]" 1
75 1 11 LYS HA 1 12 GLY H . . 3.230 2.620 2.145 3.051 . 0 0 "[ . 1 . 2]" 1
76 1 11 LYS HA 1 13 ILE H . . 5.360 4.190 3.316 5.360 . 3 0 "[ . 1 . 2]" 1
77 1 11 LYS QB 1 12 GLY H . . 4.300 3.655 2.173 4.029 . 0 0 "[ . 1 . 2]" 1
78 1 11 LYS QB 1 13 ILE MD . . 5.370 4.320 1.907 5.376 0.006 8 0 "[ . 1 . 2]" 1
79 1 11 LYS QG 1 12 GLY H . . 5.080 4.020 2.971 4.876 . 0 0 "[ . 1 . 2]" 1
80 1 12 GLY H 1 13 ILE H . . 4.020 2.696 2.063 3.489 . 0 0 "[ . 1 . 2]" 1
81 1 12 GLY H 1 13 ILE QG . . 5.370 4.099 3.187 5.017 . 0 0 "[ . 1 . 2]" 1
82 1 12 GLY QA 1 13 ILE MD . . 4.530 3.688 3.164 4.421 . 0 0 "[ . 1 . 2]" 1
83 1 12 GLY QA 1 13 ILE QG . . 4.590 4.079 3.671 4.563 . 0 0 "[ . 1 . 2]" 1
84 1 13 ILE H 1 13 ILE HB . . 3.740 2.625 2.510 2.824 . 0 0 "[ . 1 . 2]" 1
85 1 13 ILE H 1 13 ILE MD . . 3.780 2.644 1.922 3.593 . 0 0 "[ . 1 . 2]" 1
86 1 13 ILE H 1 13 ILE QG . . 3.930 2.695 1.940 3.455 . 0 0 "[ . 1 . 2]" 1
87 1 13 ILE H 1 13 ILE MG . . 3.940 3.817 3.762 3.927 . 0 0 "[ . 1 . 2]" 1
88 1 13 ILE H 1 14 ALA H . . 4.610 3.284 1.899 4.609 . 0 0 "[ . 1 . 2]" 1
89 1 13 ILE HA 1 13 ILE MD . . 3.700 2.829 1.981 3.700 0.000 3 0 "[ . 1 . 2]" 1
90 1 13 ILE HA 1 14 ALA H . . 3.520 2.914 2.152 3.560 0.040 5 0 "[ . 1 . 2]" 1
91 1 13 ILE HB 1 13 ILE MD . . 3.220 2.618 2.009 3.231 0.011 18 0 "[ . 1 . 2]" 1
92 1 13 ILE HB 1 14 ALA H . . 4.140 3.265 1.948 4.077 . 0 0 "[ . 1 . 2]" 1
93 1 13 ILE MD 1 14 ALA H . . 3.840 3.564 3.346 3.719 . 0 0 "[ . 1 . 2]" 1
94 1 13 ILE QG 1 13 ILE MG . . 3.230 2.085 1.931 2.263 . 0 0 "[ . 1 . 2]" 1
95 1 14 ALA H 1 14 ALA MB . . 2.990 2.392 2.090 2.885 . 0 0 "[ . 1 . 2]" 1
96 1 14 ALA H 1 15 VAL H . . 4.790 3.806 2.458 4.640 . 0 0 "[ . 1 . 2]" 1
97 1 14 ALA HA 1 15 VAL H . . 3.010 2.500 2.148 2.990 . 0 0 "[ . 1 . 2]" 1
98 1 14 ALA MB 1 15 VAL H . . 3.690 3.207 2.031 3.717 0.027 12 0 "[ . 1 . 2]" 1
99 1 14 ALA MB 1 15 VAL HA . . 4.560 4.174 3.877 4.379 . 0 0 "[ . 1 . 2]" 1
100 1 15 VAL H 1 15 VAL HB . . 3.650 2.977 2.506 3.672 0.022 5 0 "[ . 1 . 2]" 1
101 1 15 VAL H 1 15 VAL QG . . 3.310 2.471 1.883 2.930 . 0 0 "[ . 1 . 2]" 1
102 1 15 VAL H 1 16 ASN H . . 5.190 3.892 1.946 4.637 . 0 0 "[ . 1 . 2]" 1
103 1 15 VAL HA 1 16 ASN H . . 3.520 2.551 2.141 3.508 . 0 0 "[ . 1 . 2]" 1
104 1 15 VAL HA 1 17 HIS HD2 . . 4.960 4.027 2.672 4.958 . 0 0 "[ . 1 . 2]" 1
105 1 15 VAL HB 1 16 ASN H . . 4.090 3.595 2.368 4.090 0.000 4 0 "[ . 1 . 2]" 1
106 1 15 VAL HB 1 16 ASN QD . . 5.240 4.847 3.217 5.246 0.006 13 0 "[ . 1 . 2]" 1
107 1 15 VAL QG 1 16 ASN H . . 3.720 2.513 1.926 3.572 . 0 0 "[ . 1 . 2]" 1
108 1 15 VAL QG 1 16 ASN QD . . 4.240 3.456 2.443 4.237 . 0 0 "[ . 1 . 2]" 1
109 1 15 VAL QG 1 17 HIS HD2 . . 4.060 2.851 1.963 4.061 0.001 10 0 "[ . 1 . 2]" 1
110 1 15 VAL MG1 1 17 HIS HD2 . . 5.020 3.331 1.971 4.902 . 0 0 "[ . 1 . 2]" 1
111 1 15 VAL MG2 1 17 HIS HD2 . . 5.020 4.116 2.096 5.020 0.000 16 0 "[ . 1 . 2]" 1
112 1 16 ASN H 1 16 ASN QB . . 3.690 2.833 2.274 3.389 . 0 0 "[ . 1 . 2]" 1
113 1 16 ASN H 1 16 ASN HD21 . . 5.360 2.651 1.902 3.821 . 0 0 "[ . 1 . 2]" 1
114 1 16 ASN H 1 16 ASN QD . . 4.710 2.543 1.875 3.588 . 0 0 "[ . 1 . 2]" 1
115 1 16 ASN H 1 16 ASN HD22 . . 5.360 3.500 2.816 4.610 . 0 0 "[ . 1 . 2]" 1
116 1 16 ASN H 1 17 HIS HD2 . . 5.500 3.708 2.052 5.058 . 0 0 "[ . 1 . 2]" 1
117 1 16 ASN HA 1 17 HIS H . . 3.560 2.484 2.140 3.548 . 0 0 "[ . 1 . 2]" 1
118 1 16 ASN QB 1 17 HIS H . . 4.750 3.650 3.133 4.037 . 0 0 "[ . 1 . 2]" 1
119 1 17 HIS H 1 17 HIS HD2 . . 5.480 3.014 2.003 4.379 . 0 0 "[ . 1 . 2]" 1
120 1 17 HIS H 1 18 SER H . . 5.170 3.691 2.375 4.647 . 0 0 "[ . 1 . 2]" 1
121 1 17 HIS HA 1 18 SER H . . 3.140 2.548 2.163 2.990 . 0 0 "[ . 1 . 2]" 1
122 1 17 HIS HB2 1 18 SER H . . 4.510 3.771 1.967 4.496 . 0 0 "[ . 1 . 2]" 1
123 1 17 HIS HB3 1 18 SER H . . 4.510 3.809 2.285 4.510 . 0 0 "[ . 1 . 2]" 1
124 1 18 SER H 1 18 SER HB2 . . 4.050 3.336 2.277 3.975 . 0 0 "[ . 1 . 2]" 1
125 1 18 SER H 1 18 SER QB . . 3.510 2.879 2.189 3.351 . 0 0 "[ . 1 . 2]" 1
126 1 18 SER H 1 18 SER HB3 . . 4.050 3.277 2.472 3.821 . 0 0 "[ . 1 . 2]" 1
127 1 18 SER H 1 19 ALA H . . 4.500 3.757 2.427 4.498 . 0 0 "[ . 1 . 2]" 1
128 1 18 SER HA 1 19 ALA H . . 3.230 2.348 2.138 2.951 . 0 0 "[ . 1 . 2]" 1
129 1 18 SER HA 1 20 CYS H . . 4.330 3.719 3.308 4.194 . 0 0 "[ . 1 . 2]" 1
130 1 18 SER QB 1 20 CYS H . . 5.160 4.036 2.652 5.157 . 0 0 "[ . 1 . 2]" 1
131 1 18 SER QB 1 21 ALA H . . 4.940 3.063 2.389 4.136 . 0 0 "[ . 1 . 2]" 1
132 1 19 ALA H 1 19 ALA MB . . 3.030 2.154 2.036 2.245 . 0 0 "[ . 1 . 2]" 1
133 1 19 ALA H 1 20 CYS H . . 3.950 2.621 2.438 2.814 . 0 0 "[ . 1 . 2]" 1
134 1 19 ALA H 1 21 ALA H . . 5.250 4.240 3.814 4.639 . 0 0 "[ . 1 . 2]" 1
135 1 19 ALA H 1 22 LEU QD . . 4.300 4.047 3.597 4.303 0.003 13 0 "[ . 1 . 2]" 1
136 1 19 ALA HA 1 22 LEU H . . 4.220 3.839 3.639 3.989 . 0 0 "[ . 1 . 2]" 1
137 1 19 ALA HA 1 22 LEU QD . . 3.490 2.121 1.918 2.412 . 0 0 "[ . 1 . 2]" 1
138 1 19 ALA HA 1 22 LEU HG . . 3.800 2.669 2.149 3.801 0.001 13 0 "[ . 1 . 2]" 1
139 1 19 ALA HA 1 23 HIS H . . 4.430 3.976 3.849 4.101 . 0 0 "[ . 1 . 2]" 1
140 1 19 ALA MB 1 20 CYS H . . 3.580 2.643 2.272 2.862 . 0 0 "[ . 1 . 2]" 1
141 1 19 ALA MB 1 22 LEU QD . . 3.580 3.009 2.581 3.581 0.001 11 0 "[ . 1 . 2]" 1
142 1 19 ALA MB 1 23 HIS H . . 4.620 4.442 4.265 4.596 . 0 0 "[ . 1 . 2]" 1
143 1 20 CYS H 1 20 CYS HB2 . . 3.580 2.798 2.223 3.588 0.008 13 0 "[ . 1 . 2]" 1
144 1 20 CYS H 1 20 CYS QB . . 2.980 2.359 2.160 2.578 . 0 0 "[ . 1 . 2]" 1
145 1 20 CYS H 1 20 CYS HB3 . . 3.580 2.763 2.456 3.589 0.009 5 0 "[ . 1 . 2]" 1
146 1 20 CYS H 1 21 ALA H . . 3.640 2.780 2.687 2.881 . 0 0 "[ . 1 . 2]" 1
147 1 20 CYS HA 1 23 HIS HB2 . . 4.450 3.241 2.987 3.410 . 0 0 "[ . 1 . 2]" 1
148 1 20 CYS HA 1 23 HIS HB3 . . 4.070 2.515 2.210 2.791 . 0 0 "[ . 1 . 2]" 1
149 1 20 CYS HA 1 23 HIS HD2 . . 5.190 4.016 3.456 4.688 . 0 0 "[ . 1 . 2]" 1
150 1 20 CYS QB 1 21 ALA H . . 3.360 2.803 2.363 3.371 0.011 18 0 "[ . 1 . 2]" 1
151 1 20 CYS QB 1 39 CYS QB . . 3.950 2.561 1.952 3.112 . 0 0 "[ . 1 . 2]" 1
152 1 20 CYS HB2 1 21 ALA H . . 4.140 3.598 2.602 3.997 . 0 0 "[ . 1 . 2]" 1
153 1 20 CYS HB3 1 21 ALA H . . 4.140 3.165 2.400 4.004 . 0 0 "[ . 1 . 2]" 1
154 1 21 ALA H 1 21 ALA MB . . 2.770 2.155 2.023 2.233 . 0 0 "[ . 1 . 2]" 1
155 1 21 ALA H 1 23 HIS HB2 . . 5.500 5.317 5.068 5.499 . 0 0 "[ . 1 . 2]" 1
156 1 21 ALA H 1 25 ILE MD . . 5.260 4.998 4.660 5.241 . 0 0 "[ . 1 . 2]" 1
157 1 21 ALA HA 1 24 CYS QB . . 3.870 3.454 3.266 3.625 . 0 0 "[ . 1 . 2]" 1
158 1 21 ALA HA 1 25 ILE H . . 4.470 4.083 3.828 4.167 . 0 0 "[ . 1 . 2]" 1
159 1 21 ALA HA 1 25 ILE MD . . 4.600 3.379 2.797 3.705 . 0 0 "[ . 1 . 2]" 1
160 1 21 ALA MB 1 22 LEU H . . 3.040 2.094 1.929 2.212 . 0 0 "[ . 1 . 2]" 1
161 1 21 ALA MB 1 25 ILE MD . . 3.450 2.458 2.037 2.791 . 0 0 "[ . 1 . 2]" 1
162 1 22 LEU H 1 22 LEU QB . . 2.890 2.469 2.222 2.588 . 0 0 "[ . 1 . 2]" 1
163 1 22 LEU H 1 22 LEU QD . . 3.480 2.902 1.981 3.069 . 0 0 "[ . 1 . 2]" 1
164 1 22 LEU H 1 22 LEU HG . . 3.340 2.276 1.949 2.861 . 0 0 "[ . 1 . 2]" 1
165 1 22 LEU H 1 23 HIS HA . . 5.500 5.346 5.295 5.385 . 0 0 "[ . 1 . 2]" 1
166 1 22 LEU HA 1 22 LEU HG . . 4.040 3.559 2.965 3.689 . 0 0 "[ . 1 . 2]" 1
167 1 22 LEU HA 1 25 ILE H . . 4.080 3.742 3.620 3.935 . 0 0 "[ . 1 . 2]" 1
168 1 22 LEU HA 1 25 ILE HB . . 3.720 2.595 2.482 2.750 . 0 0 "[ . 1 . 2]" 1
169 1 22 LEU HA 1 25 ILE MD . . 3.560 2.260 1.936 2.613 . 0 0 "[ . 1 . 2]" 1
170 1 22 LEU HA 1 25 ILE QG . . 4.390 3.652 3.519 3.981 . 0 0 "[ . 1 . 2]" 1
171 1 22 LEU HA 1 26 ALA H . . 4.530 3.576 3.342 3.877 . 0 0 "[ . 1 . 2]" 1
172 1 22 LEU HA 1 26 ALA MB . . 5.030 4.205 3.782 4.597 . 0 0 "[ . 1 . 2]" 1
173 1 22 LEU QB 1 23 HIS H . . 3.600 3.343 2.553 3.517 . 0 0 "[ . 1 . 2]" 1
174 1 22 LEU QD 1 23 HIS H . . 4.480 2.836 2.298 4.015 . 0 0 "[ . 1 . 2]" 1
175 1 22 LEU HG 1 23 HIS H . . 4.280 2.597 2.022 4.217 . 0 0 "[ . 1 . 2]" 1
176 1 23 HIS H 1 23 HIS HB2 . . 3.260 2.510 2.387 2.628 . 0 0 "[ . 1 . 2]" 1
177 1 23 HIS H 1 23 HIS HB3 . . 3.150 2.556 2.441 2.682 . 0 0 "[ . 1 . 2]" 1
178 1 23 HIS H 1 23 HIS HD2 . . 5.500 5.194 5.013 5.325 . 0 0 "[ . 1 . 2]" 1
179 1 23 HIS H 1 24 CYS H . . 3.470 2.906 2.844 2.966 . 0 0 "[ . 1 . 2]" 1
180 1 23 HIS H 1 24 CYS QB . . 4.650 4.526 4.486 4.629 . 0 0 "[ . 1 . 2]" 1
181 1 23 HIS H 1 25 ILE H . . 4.700 4.075 3.994 4.238 . 0 0 "[ . 1 . 2]" 1
182 1 23 HIS H 1 25 ILE MD . . 5.500 4.575 4.365 4.825 . 0 0 "[ . 1 . 2]" 1
183 1 23 HIS HA 1 23 HIS HD2 . . 5.030 4.589 4.331 4.751 . 0 0 "[ . 1 . 2]" 1
184 1 23 HIS HA 1 26 ALA H . . 4.180 4.087 3.941 4.151 . 0 0 "[ . 1 . 2]" 1
185 1 23 HIS HA 1 26 ALA MB . . 3.380 3.263 3.119 3.365 . 0 0 "[ . 1 . 2]" 1
186 1 23 HIS HA 1 27 LEU H . . 5.340 4.101 4.007 4.253 . 0 0 "[ . 1 . 2]" 1
187 1 23 HIS HB2 1 24 CYS H . . 3.900 3.602 3.454 3.695 . 0 0 "[ . 1 . 2]" 1
188 1 23 HIS HB3 1 23 HIS HD2 . . 3.660 2.711 2.691 2.777 . 0 0 "[ . 1 . 2]" 1
189 1 23 HIS HB3 1 24 CYS H . . 3.260 2.124 1.960 2.214 . 0 0 "[ . 1 . 2]" 1
190 1 23 HIS HB3 1 24 CYS QB . . 4.260 3.725 3.578 3.852 . 0 0 "[ . 1 . 2]" 1
191 1 23 HIS HD2 1 24 CYS H . . 4.460 3.598 3.108 3.960 . 0 0 "[ . 1 . 2]" 1
192 1 23 HIS HD2 1 24 CYS HA . . 4.310 3.824 3.055 4.309 . 0 0 "[ . 1 . 2]" 1
193 1 23 HIS HD2 1 24 CYS QB . . 4.580 4.196 3.624 4.580 . 0 0 "[ . 1 . 2]" 1
194 1 23 HIS HD2 1 27 LEU QD . . 4.020 3.186 2.577 3.831 . 0 0 "[ . 1 . 2]" 1
195 1 23 HIS HE1 1 27 LEU MD1 . . 4.670 3.628 2.576 4.673 0.003 19 0 "[ . 1 . 2]" 1
196 1 23 HIS HE1 1 27 LEU QD . . 3.880 3.233 2.474 3.877 . 0 0 "[ . 1 . 2]" 1
197 1 23 HIS HE1 1 27 LEU MD2 . . 4.670 3.868 2.725 4.636 . 0 0 "[ . 1 . 2]" 1
198 1 24 CYS H 1 24 CYS QB . . 2.870 2.091 2.061 2.178 . 0 0 "[ . 1 . 2]" 1
199 1 24 CYS H 1 25 ILE H . . 3.490 2.821 2.764 2.900 . 0 0 "[ . 1 . 2]" 1
200 1 24 CYS HA 1 27 LEU H . . 3.980 3.635 3.491 3.729 . 0 0 "[ . 1 . 2]" 1
201 1 24 CYS HA 1 27 LEU QB . . 3.930 2.311 2.156 2.409 . 0 0 "[ . 1 . 2]" 1
202 1 24 CYS HA 1 27 LEU MD1 . . 5.070 3.819 2.250 4.876 . 0 0 "[ . 1 . 2]" 1
203 1 24 CYS HA 1 27 LEU QD . . 3.680 2.723 2.244 3.649 . 0 0 "[ . 1 . 2]" 1
204 1 24 CYS HA 1 27 LEU MD2 . . 5.070 3.509 2.551 4.780 . 0 0 "[ . 1 . 2]" 1
205 1 24 CYS HA 1 28 ARG H . . 4.150 3.672 3.499 3.905 . 0 0 "[ . 1 . 2]" 1
206 1 24 CYS QB 1 25 ILE H . . 3.400 2.528 2.396 2.631 . 0 0 "[ . 1 . 2]" 1
207 1 24 CYS QB 1 25 ILE QG . . 3.900 3.106 3.014 3.209 . 0 0 "[ . 1 . 2]" 1
208 1 24 CYS QB 1 29 LYS H . . 5.230 5.178 4.796 5.237 0.007 18 0 "[ . 1 . 2]" 1
209 1 24 CYS QB 1 29 LYS QB . . 4.080 2.903 2.603 3.190 . 0 0 "[ . 1 . 2]" 1
210 1 24 CYS QB 1 29 LYS QG . . 4.170 3.468 3.036 3.627 . 0 0 "[ . 1 . 2]" 1
211 1 24 CYS QB 1 41 CYS H . . 5.460 4.783 4.168 5.174 . 0 0 "[ . 1 . 2]" 1
212 1 24 CYS QB 1 41 CYS HA . . 4.250 3.818 3.516 4.144 . 0 0 "[ . 1 . 2]" 1
213 1 24 CYS QB 1 41 CYS QB . . 3.530 2.572 1.930 3.023 . 0 0 "[ . 1 . 2]" 1
214 1 24 CYS QB 1 42 ARG H . . 5.410 4.735 4.357 5.245 . 0 0 "[ . 1 . 2]" 1
215 1 25 ILE H 1 25 ILE HB . . 3.040 2.569 2.547 2.600 . 0 0 "[ . 1 . 2]" 1
216 1 25 ILE H 1 25 ILE MD . . 3.890 3.264 3.150 3.350 . 0 0 "[ . 1 . 2]" 1
217 1 25 ILE H 1 25 ILE HG12 . . 3.770 3.499 3.382 3.593 . 0 0 "[ . 1 . 2]" 1
218 1 25 ILE H 1 25 ILE QG . . 3.130 2.016 1.948 2.081 . 0 0 "[ . 1 . 2]" 1
219 1 25 ILE H 1 25 ILE HG13 . . 3.770 2.029 1.960 2.095 . 0 0 "[ . 1 . 2]" 1
220 1 25 ILE H 1 25 ILE MG . . 3.820 3.764 3.763 3.766 . 0 0 "[ . 1 . 2]" 1
221 1 25 ILE H 1 26 ALA H . . 3.540 3.023 2.993 3.067 . 0 0 "[ . 1 . 2]" 1
222 1 25 ILE H 1 26 ALA HA . . 5.500 5.515 5.501 5.550 0.050 16 0 "[ . 1 . 2]" 1
223 1 25 ILE H 1 27 LEU H . . 5.090 3.862 3.807 3.923 . 0 0 "[ . 1 . 2]" 1
224 1 25 ILE HA 1 25 ILE MD . . 4.010 3.880 3.875 3.884 . 0 0 "[ . 1 . 2]" 1
225 1 25 ILE HA 1 25 ILE HG12 . . 4.060 2.719 2.652 2.791 . 0 0 "[ . 1 . 2]" 1
226 1 25 ILE HA 1 25 ILE QG . . 3.500 2.452 2.446 2.456 . 0 0 "[ . 1 . 2]" 1
227 1 25 ILE HA 1 25 ILE HG13 . . 4.060 2.794 2.704 2.881 . 0 0 "[ . 1 . 2]" 1
228 1 25 ILE HA 1 25 ILE MG . . 3.320 2.324 2.300 2.353 . 0 0 "[ . 1 . 2]" 1
229 1 25 ILE HA 1 28 ARG H . . 4.610 4.132 3.996 4.241 . 0 0 "[ . 1 . 2]" 1
230 1 25 ILE HA 1 29 LYS H . . 3.670 2.786 2.677 2.871 . 0 0 "[ . 1 . 2]" 1
231 1 25 ILE HB 1 25 ILE MD . . 3.400 2.238 2.124 2.353 . 0 0 "[ . 1 . 2]" 1
232 1 25 ILE HB 1 26 ALA H . . 3.570 2.069 2.002 2.153 . 0 0 "[ . 1 . 2]" 1
233 1 25 ILE MD 1 25 ILE MG . . 3.390 2.290 2.117 2.434 . 0 0 "[ . 1 . 2]" 1
234 1 25 ILE MD 1 26 ALA H . . 5.120 3.963 3.840 4.081 . 0 0 "[ . 1 . 2]" 1
235 1 25 ILE MD 1 30 LYS HA . . 5.500 4.512 4.204 5.237 . 0 0 "[ . 1 . 2]" 1
236 1 25 ILE MD 1 31 GLY HA2 . . 5.500 3.362 2.173 4.270 . 0 0 "[ . 1 . 2]" 1
237 1 25 ILE MD 1 31 GLY HA3 . . 5.500 4.708 3.696 5.415 . 0 0 "[ . 1 . 2]" 1
238 1 25 ILE MG 1 26 ALA H . . 3.820 2.944 2.866 3.060 . 0 0 "[ . 1 . 2]" 1
239 1 25 ILE MG 1 26 ALA MB . . 4.310 3.702 3.645 3.766 . 0 0 "[ . 1 . 2]" 1
240 1 25 ILE MG 1 28 ARG H . . 5.500 5.306 5.139 5.421 . 0 0 "[ . 1 . 2]" 1
241 1 26 ALA H 1 26 ALA MB . . 2.780 2.199 2.114 2.234 . 0 0 "[ . 1 . 2]" 1
242 1 26 ALA H 1 27 LEU H . . 3.440 2.741 2.686 2.769 . 0 0 "[ . 1 . 2]" 1
243 1 26 ALA MB 1 27 LEU H . . 3.350 2.784 2.748 2.846 . 0 0 "[ . 1 . 2]" 1
244 1 27 LEU H 1 27 LEU QB . . 3.320 2.141 2.032 2.237 . 0 0 "[ . 1 . 2]" 1
245 1 27 LEU H 1 27 LEU MD1 . . 4.340 3.886 2.526 4.222 . 0 0 "[ . 1 . 2]" 1
246 1 27 LEU H 1 27 LEU QD . . 3.790 3.402 2.496 3.749 . 0 0 "[ . 1 . 2]" 1
247 1 27 LEU H 1 27 LEU MD2 . . 4.340 3.946 2.563 4.234 . 0 0 "[ . 1 . 2]" 1
248 1 27 LEU H 1 27 LEU HG . . 4.550 3.943 2.751 4.556 0.006 2 0 "[ . 1 . 2]" 1
249 1 27 LEU H 1 28 ARG H . . 3.400 2.993 2.927 3.047 . 0 0 "[ . 1 . 2]" 1
250 1 27 LEU H 1 28 ARG HA . . 5.130 5.072 5.039 5.096 . 0 0 "[ . 1 . 2]" 1
251 1 27 LEU H 1 29 LYS H . . 4.340 3.924 3.731 4.056 . 0 0 "[ . 1 . 2]" 1
252 1 27 LEU HA 1 27 LEU QD . . 2.980 2.174 1.961 2.420 . 0 0 "[ . 1 . 2]" 1
253 1 27 LEU QB 1 29 LYS H . . 4.510 4.026 3.800 4.193 . 0 0 "[ . 1 . 2]" 1
254 1 28 ARG H 1 28 ARG QB . . 3.680 2.953 2.772 3.350 . 0 0 "[ . 1 . 2]" 1
255 1 28 ARG H 1 28 ARG QD . . 4.740 4.375 2.956 4.761 0.021 11 0 "[ . 1 . 2]" 1
256 1 28 ARG H 1 29 LYS H . . 3.460 2.344 1.977 2.545 . 0 0 "[ . 1 . 2]" 1
257 1 28 ARG HA 1 28 ARG QG . . 3.410 2.658 2.071 3.388 . 0 0 "[ . 1 . 2]" 1
258 1 28 ARG QG 1 29 LYS H . . 4.630 4.273 3.742 4.663 0.033 19 0 "[ . 1 . 2]" 1
259 1 29 LYS H 1 29 LYS QD . . 4.870 3.954 3.073 4.824 . 0 0 "[ . 1 . 2]" 1
260 1 29 LYS H 1 29 LYS QG . . 4.740 4.278 3.716 4.395 . 0 0 "[ . 1 . 2]" 1
261 1 29 LYS HA 1 29 LYS QD . . 4.130 2.327 1.977 2.952 . 0 0 "[ . 1 . 2]" 1
262 1 29 LYS HA 1 29 LYS QG . . 3.620 2.391 2.195 2.546 . 0 0 "[ . 1 . 2]" 1
263 1 29 LYS HA 1 30 LYS H . . 3.390 2.567 2.401 2.716 . 0 0 "[ . 1 . 2]" 1
264 1 29 LYS HA 1 30 LYS QG . . 4.640 3.403 3.144 4.159 . 0 0 "[ . 1 . 2]" 1
265 1 29 LYS QB 1 30 LYS H . . 3.520 2.478 2.113 2.943 . 0 0 "[ . 1 . 2]" 1
266 1 29 LYS QB 1 30 LYS QG . . 5.080 4.454 4.267 4.819 . 0 0 "[ . 1 . 2]" 1
267 1 29 LYS QB 1 31 GLY H . . 4.450 3.497 2.694 4.017 . 0 0 "[ . 1 . 2]" 1
268 1 29 LYS QB 1 41 CYS QB . . 3.860 3.044 2.746 3.279 . 0 0 "[ . 1 . 2]" 1
269 1 29 LYS QB 1 42 ARG H . . 4.790 4.155 3.713 4.650 . 0 0 "[ . 1 . 2]" 1
270 1 29 LYS QD 1 30 LYS H . . 4.210 3.784 2.378 4.216 0.006 10 0 "[ . 1 . 2]" 1
271 1 29 LYS QG 1 30 LYS H . . 3.730 2.311 1.931 3.672 . 0 0 "[ . 1 . 2]" 1
272 1 29 LYS QG 1 30 LYS QE . . 5.340 5.074 3.002 5.342 0.002 5 0 "[ . 1 . 2]" 1
273 1 29 LYS QG 1 31 GLY H . . 4.550 3.215 2.662 4.550 . 0 0 "[ . 1 . 2]" 1
274 1 29 LYS QG 1 41 CYS QB . . 3.690 2.022 1.949 2.254 . 0 0 "[ . 1 . 2]" 1
275 1 29 LYS HG2 1 41 CYS HB2 . . 5.360 2.939 1.994 4.440 . 0 0 "[ . 1 . 2]" 1
276 1 29 LYS HG2 1 41 CYS HB3 . . 5.360 2.702 1.995 3.837 . 0 0 "[ . 1 . 2]" 1
277 1 29 LYS HG3 1 41 CYS HB2 . . 5.360 4.262 3.149 4.962 . 0 0 "[ . 1 . 2]" 1
278 1 29 LYS HG3 1 41 CYS HB3 . . 5.360 4.185 2.085 5.362 0.002 11 0 "[ . 1 . 2]" 1
279 1 30 LYS H 1 30 LYS QB . . 3.680 2.725 2.598 3.151 . 0 0 "[ . 1 . 2]" 1
280 1 30 LYS H 1 30 LYS HG2 . . 4.110 3.204 1.981 4.151 0.041 10 0 "[ . 1 . 2]" 1
281 1 30 LYS H 1 30 LYS QG . . 3.570 2.790 1.973 3.155 . 0 0 "[ . 1 . 2]" 1
282 1 30 LYS H 1 30 LYS HG3 . . 4.110 3.631 2.623 4.116 0.006 8 0 "[ . 1 . 2]" 1
283 1 30 LYS H 1 31 GLY H . . 3.420 1.955 1.868 2.167 . 0 0 "[ . 1 . 2]" 1
284 1 30 LYS H 1 41 CYS QB . . 5.170 4.970 4.471 5.175 0.005 19 0 "[ . 1 . 2]" 1
285 1 30 LYS HA 1 30 LYS QD . . 4.130 3.216 2.068 4.124 . 0 0 "[ . 1 . 2]" 1
286 1 30 LYS QB 1 30 LYS QD . . 2.850 2.165 1.952 2.397 . 0 0 "[ . 1 . 2]" 1
287 1 30 LYS QB 1 31 GLY H . . 4.140 2.629 2.262 3.393 . 0 0 "[ . 1 . 2]" 1
288 1 30 LYS QG 1 30 LYS QZ . . 4.100 2.989 1.984 3.478 . 0 0 "[ . 1 . 2]" 1
289 1 30 LYS QG 1 31 GLY H . . 4.580 3.758 1.927 4.203 . 0 0 "[ . 1 . 2]" 1
290 1 31 GLY H 1 41 CYS QB . . 5.340 5.131 4.683 5.339 . 0 0 "[ . 1 . 2]" 1
291 1 31 GLY H 1 42 ARG H . . 4.330 3.891 3.736 4.063 . 0 0 "[ . 1 . 2]" 1
292 1 31 GLY H 1 42 ARG QG . . 5.040 3.765 3.205 5.048 0.008 8 0 "[ . 1 . 2]" 1
293 1 31 GLY QA 1 32 GLY H . . 3.120 2.271 2.207 2.286 . 0 0 "[ . 1 . 2]" 1
294 1 31 GLY QA 1 42 ARG H . . 4.110 3.833 3.209 4.114 0.004 20 0 "[ . 1 . 2]" 1
295 1 31 GLY QA 1 42 ARG HE . . 5.340 3.881 2.223 5.347 0.007 8 0 "[ . 1 . 2]" 1
296 1 31 GLY HA2 1 32 GLY H . . 3.570 2.472 2.289 2.606 . 0 0 "[ . 1 . 2]" 1
297 1 31 GLY HA3 1 32 GLY H . . 3.570 2.669 2.527 2.892 . 0 0 "[ . 1 . 2]" 1
298 1 32 GLY H 1 33 SER HA . . 5.110 4.876 4.648 5.021 . 0 0 "[ . 1 . 2]" 1
299 1 32 GLY H 1 33 SER QB . . 5.340 4.440 4.002 5.123 . 0 0 "[ . 1 . 2]" 1
300 1 32 GLY H 1 41 CYS HA . . 5.490 5.083 4.569 5.411 . 0 0 "[ . 1 . 2]" 1
301 1 32 GLY H 1 42 ARG H . . 4.550 4.257 3.909 4.549 . 0 0 "[ . 1 . 2]" 1
302 1 32 GLY H 1 42 ARG QD . . 5.330 3.938 2.697 5.228 . 0 0 "[ . 1 . 2]" 1
303 1 32 GLY H 1 42 ARG QG . . 3.360 2.988 2.542 3.367 0.007 2 0 "[ . 1 . 2]" 1
304 1 32 GLY QA 1 33 SER H . . 2.920 2.171 2.114 2.237 . 0 0 "[ . 1 . 2]" 1
305 1 32 GLY QA 1 41 CYS HA . . 4.050 2.325 1.953 2.613 . 0 0 "[ . 1 . 2]" 1
306 1 32 GLY QA 1 42 ARG H . . 3.880 2.572 1.938 2.909 . 0 0 "[ . 1 . 2]" 1
307 1 32 GLY QA 1 42 ARG QD . . 5.340 4.271 3.526 5.343 0.003 7 0 "[ . 1 . 2]" 1
308 1 32 GLY QA 1 42 ARG HE . . 5.340 4.638 3.655 5.354 0.014 8 0 "[ . 1 . 2]" 1
309 1 32 GLY QA 1 42 ARG QG . . 4.060 2.618 2.136 3.466 . 0 0 "[ . 1 . 2]" 1
310 1 32 GLY HA2 1 33 SER H . . 3.380 2.234 2.140 2.353 . 0 0 "[ . 1 . 2]" 1
311 1 32 GLY HA2 1 41 CYS HA . . 4.700 2.360 1.994 2.706 . 0 0 "[ . 1 . 2]" 1
312 1 32 GLY HA3 1 33 SER H . . 3.380 2.999 2.797 3.338 . 0 0 "[ . 1 . 2]" 1
313 1 32 GLY HA3 1 41 CYS HA . . 4.700 3.621 2.742 4.103 . 0 0 "[ . 1 . 2]" 1
314 1 33 SER H 1 33 SER QB . . 3.520 2.907 2.585 3.363 . 0 0 "[ . 1 . 2]" 1
315 1 33 SER H 1 40 VAL H . . 3.990 3.537 3.227 3.900 . 0 0 "[ . 1 . 2]" 1
316 1 33 SER H 1 40 VAL HB . . 5.110 4.572 3.684 5.135 0.025 20 0 "[ . 1 . 2]" 1
317 1 33 SER H 1 40 VAL QG . . 5.370 3.387 2.303 4.255 . 0 0 "[ . 1 . 2]" 1
318 1 33 SER H 1 41 CYS HA . . 4.420 3.170 2.628 3.775 . 0 0 "[ . 1 . 2]" 1
319 1 33 SER H 1 42 ARG QB . . 5.120 4.759 4.345 5.122 0.002 13 0 "[ . 1 . 2]" 1
320 1 33 SER H 1 42 ARG QG . . 5.080 3.448 2.798 4.059 . 0 0 "[ . 1 . 2]" 1
321 1 33 SER HA 1 34 CYS H . . 3.520 2.547 2.320 2.595 . 0 0 "[ . 1 . 2]" 1
322 1 33 SER HA 1 42 ARG QG . . 5.340 4.922 4.274 5.348 0.008 10 0 "[ . 1 . 2]" 1
323 1 33 SER QB 1 34 CYS H . . 4.000 2.603 2.025 3.375 . 0 0 "[ . 1 . 2]" 1
324 1 33 SER QB 1 34 CYS QB . . 5.340 4.664 4.159 5.060 . 0 0 "[ . 1 . 2]" 1
325 1 34 CYS H 1 34 CYS QB . . 3.320 2.723 2.297 3.172 . 0 0 "[ . 1 . 2]" 1
326 1 34 CYS HA 1 35 GLN H . . 2.980 2.201 2.140 2.365 . 0 0 "[ . 1 . 2]" 1
327 1 34 CYS HA 1 35 GLN QB . . 5.020 4.054 3.844 4.316 . 0 0 "[ . 1 . 2]" 1
328 1 34 CYS HA 1 38 VAL H . . 4.940 4.425 3.892 4.847 . 0 0 "[ . 1 . 2]" 1
329 1 34 CYS HA 1 38 VAL QG . . 5.010 4.842 4.684 4.992 . 0 0 "[ . 1 . 2]" 1
330 1 34 CYS HA 1 39 CYS QB . . 5.340 4.639 4.051 5.036 . 0 0 "[ . 1 . 2]" 1
331 1 34 CYS HA 1 40 VAL H . . 4.030 2.652 2.280 2.961 . 0 0 "[ . 1 . 2]" 1
332 1 34 CYS HA 1 40 VAL QG . . 4.570 2.654 2.062 3.791 . 0 0 "[ . 1 . 2]" 1
333 1 34 CYS QB 1 35 GLN H . . 3.890 3.266 2.486 3.883 . 0 0 "[ . 1 . 2]" 1
334 1 34 CYS QB 1 37 GLY H . . 5.130 4.475 3.245 5.132 0.002 8 0 "[ . 1 . 2]" 1
335 1 34 CYS QB 1 37 GLY QA . . 5.340 4.265 3.335 4.856 . 0 0 "[ . 1 . 2]" 1
336 1 34 CYS QB 1 38 VAL H . . 5.500 4.205 3.409 5.110 . 0 0 "[ . 1 . 2]" 1
337 1 34 CYS QB 1 38 VAL HA . . 5.500 5.217 4.667 5.510 0.010 20 0 "[ . 1 . 2]" 1
338 1 35 GLN H 1 35 GLN HB2 . . 4.110 2.919 2.485 3.826 . 0 0 "[ . 1 . 2]" 1
339 1 35 GLN H 1 35 GLN QB . . 3.520 2.642 2.415 2.931 . 0 0 "[ . 1 . 2]" 1
340 1 35 GLN H 1 35 GLN HB3 . . 4.110 3.250 2.713 3.855 . 0 0 "[ . 1 . 2]" 1
341 1 35 GLN H 1 35 GLN QG . . 4.320 3.794 2.205 4.321 0.001 15 0 "[ . 1 . 2]" 1
342 1 35 GLN H 1 38 VAL H . . 3.880 2.885 2.399 3.301 . 0 0 "[ . 1 . 2]" 1
343 1 35 GLN H 1 38 VAL HB . . 4.650 3.681 3.102 4.128 . 0 0 "[ . 1 . 2]" 1
344 1 35 GLN H 1 38 VAL QG . . 4.310 4.046 3.712 4.280 . 0 0 "[ . 1 . 2]" 1
345 1 35 GLN H 1 39 CYS HA . . 4.400 3.902 3.450 4.237 . 0 0 "[ . 1 . 2]" 1
346 1 35 GLN H 1 40 VAL H . . 5.160 3.994 3.110 4.474 . 0 0 "[ . 1 . 2]" 1
347 1 35 GLN H 1 40 VAL QG . . 3.780 2.576 1.852 3.058 . 0 0 "[ . 1 . 2]" 1
348 1 35 GLN HA 1 35 GLN QG . . 3.720 2.485 2.145 3.332 . 0 0 "[ . 1 . 2]" 1
349 1 35 GLN HA 1 36 ASN H . . 2.960 2.183 2.140 2.288 . 0 0 "[ . 1 . 2]" 1
350 1 35 GLN QB 1 36 ASN H . . 4.170 3.403 2.704 3.906 . 0 0 "[ . 1 . 2]" 1
351 1 35 GLN QB 1 38 VAL H . . 5.010 4.232 3.628 4.666 . 0 0 "[ . 1 . 2]" 1
352 1 35 GLN QB 1 40 VAL QG . . 3.290 2.388 1.797 3.164 . 0 0 "[ . 1 . 2]" 1
353 1 35 GLN HB2 1 36 ASN H . . 4.900 4.222 3.197 4.514 . 0 0 "[ . 1 . 2]" 1
354 1 35 GLN HB3 1 36 ASN H . . 4.900 3.668 2.750 4.324 . 0 0 "[ . 1 . 2]" 1
355 1 35 GLN QE 1 40 VAL QG . . 4.550 4.221 2.411 4.555 0.005 20 0 "[ . 1 . 2]" 1
356 1 35 GLN QG 1 36 ASN H . . 4.340 3.340 2.373 4.325 . 0 0 "[ . 1 . 2]" 1
357 1 35 GLN QG 1 40 VAL MG1 . . 4.790 4.124 2.849 4.790 . 0 0 "[ . 1 . 2]" 1
358 1 35 GLN QG 1 40 VAL QG . . 3.860 3.304 1.976 3.862 0.002 2 0 "[ . 1 . 2]" 1
359 1 35 GLN QG 1 40 VAL MG2 . . 4.790 3.709 1.980 4.612 . 0 0 "[ . 1 . 2]" 1
360 1 36 ASN H 1 37 GLY H . . 4.510 2.775 2.657 2.839 . 0 0 "[ . 1 . 2]" 1
361 1 36 ASN HB2 1 38 VAL H . . 5.370 3.945 3.596 5.010 . 0 0 "[ . 1 . 2]" 1
362 1 36 ASN HB3 1 38 VAL H . . 5.370 4.528 3.256 5.057 . 0 0 "[ . 1 . 2]" 1
363 1 37 GLY H 1 38 VAL H . . 4.310 2.586 2.280 2.705 . 0 0 "[ . 1 . 2]" 1
364 1 37 GLY QA 1 38 VAL QG . . 4.440 3.471 3.309 3.596 . 0 0 "[ . 1 . 2]" 1
365 1 38 VAL H 1 38 VAL HB . . 3.390 2.705 2.640 2.779 . 0 0 "[ . 1 . 2]" 1
366 1 38 VAL H 1 38 VAL QG . . 3.110 2.744 2.512 2.919 . 0 0 "[ . 1 . 2]" 1
367 1 38 VAL H 1 39 CYS H . . 5.250 4.399 4.288 4.506 . 0 0 "[ . 1 . 2]" 1
368 1 38 VAL HA 1 38 VAL QG . . 3.020 2.076 2.041 2.123 . 0 0 "[ . 1 . 2]" 1
369 1 38 VAL HA 1 39 CYS H . . 3.160 2.194 2.148 2.260 . 0 0 "[ . 1 . 2]" 1
370 1 38 VAL HA 1 39 CYS QB . . 4.460 4.194 4.034 4.446 . 0 0 "[ . 1 . 2]" 1
371 1 38 VAL HB 1 39 CYS H . . 4.250 4.012 3.793 4.192 . 0 0 "[ . 1 . 2]" 1
372 1 38 VAL QG 1 39 CYS H . . 3.280 2.304 2.027 2.556 . 0 0 "[ . 1 . 2]" 1
373 1 38 VAL QG 1 39 CYS QB . . 4.660 3.583 3.315 4.001 . 0 0 "[ . 1 . 2]" 1
374 1 38 VAL QG 1 40 VAL H . . 4.760 4.555 4.134 4.755 . 0 0 "[ . 1 . 2]" 1
375 1 39 CYS H 1 39 CYS HB2 . . 3.700 2.740 2.240 3.610 . 0 0 "[ . 1 . 2]" 1
376 1 39 CYS H 1 39 CYS QB . . 2.990 2.315 2.174 2.603 . 0 0 "[ . 1 . 2]" 1
377 1 39 CYS H 1 39 CYS HB3 . . 3.700 2.785 2.390 3.589 . 0 0 "[ . 1 . 2]" 1
378 1 39 CYS HA 1 40 VAL H . . 3.130 2.169 2.139 2.219 . 0 0 "[ . 1 . 2]" 1
379 1 39 CYS QB 1 40 VAL H . . 4.180 3.481 2.905 3.946 . 0 0 "[ . 1 . 2]" 1
380 1 39 CYS QB 1 40 VAL HA . . 5.340 4.408 4.019 4.763 . 0 0 "[ . 1 . 2]" 1
381 1 40 VAL H 1 40 VAL HB . . 3.930 3.300 2.746 3.900 . 0 0 "[ . 1 . 2]" 1
382 1 40 VAL H 1 40 VAL QG . . 3.460 2.397 1.931 2.883 . 0 0 "[ . 1 . 2]" 1
383 1 40 VAL HA 1 40 VAL MG1 . . 3.380 2.411 2.203 3.203 . 0 0 "[ . 1 . 2]" 1
384 1 40 VAL HA 1 40 VAL QG . . 2.940 2.154 2.043 2.274 . 0 0 "[ . 1 . 2]" 1
385 1 40 VAL HA 1 40 VAL MG2 . . 3.380 2.719 2.178 3.203 . 0 0 "[ . 1 . 2]" 1
386 1 40 VAL HA 1 41 CYS H . . 2.740 2.182 2.141 2.321 . 0 0 "[ . 1 . 2]" 1
387 1 40 VAL HA 1 41 CYS QB . . 4.760 4.501 4.352 4.570 . 0 0 "[ . 1 . 2]" 1
388 1 40 VAL HB 1 41 CYS H . . 4.550 3.693 2.586 4.392 . 0 0 "[ . 1 . 2]" 1
389 1 40 VAL QG 1 41 CYS H . . 3.590 2.938 2.021 3.567 . 0 0 "[ . 1 . 2]" 1
390 1 40 VAL QG 1 42 ARG H . . 4.960 4.744 4.048 4.965 0.005 10 0 "[ . 1 . 2]" 1
391 1 41 CYS H 1 41 CYS HB2 . . 3.900 2.990 2.621 3.680 . 0 0 "[ . 1 . 2]" 1
392 1 41 CYS H 1 41 CYS QB . . 3.150 2.625 2.565 2.803 . 0 0 "[ . 1 . 2]" 1
393 1 41 CYS H 1 41 CYS HB3 . . 3.900 3.362 2.691 3.709 . 0 0 "[ . 1 . 2]" 1
394 1 41 CYS H 1 42 ARG H . . 5.150 4.558 4.494 4.594 . 0 0 "[ . 1 . 2]" 1
395 1 41 CYS HA 1 42 ARG H . . 3.030 2.247 2.167 2.365 . 0 0 "[ . 1 . 2]" 1
396 1 41 CYS QB 1 42 ARG H . . 3.360 2.820 2.513 3.089 . 0 0 "[ . 1 . 2]" 1
397 1 41 CYS HB2 1 42 ARG H . . 4.120 3.490 2.546 4.024 . 0 0 "[ . 1 . 2]" 1
398 1 41 CYS HB3 1 42 ARG H . . 4.120 3.276 2.632 4.127 0.007 10 0 "[ . 1 . 2]" 1
399 1 42 ARG H 1 42 ARG HG2 . . 3.860 2.853 2.296 3.859 . 0 0 "[ . 1 . 2]" 1
400 1 42 ARG H 1 42 ARG HG3 . . 3.860 2.799 2.007 3.669 . 0 0 "[ . 1 . 2]" 1
401 1 42 ARG H 1 43 ASN H . . 5.020 4.392 4.118 4.504 . 0 0 "[ . 1 . 2]" 1
402 1 42 ARG HA 1 42 ARG QG . . 3.570 3.288 2.626 3.423 . 0 0 "[ . 1 . 2]" 1
403 1 42 ARG HA 1 43 ASN H . . 3.340 2.371 2.141 2.563 . 0 0 "[ . 1 . 2]" 1
404 1 42 ARG QB 1 42 ARG HE . . 4.900 3.231 1.992 4.291 . 0 0 "[ . 1 . 2]" 1
405 1 42 ARG QB 1 43 ASN H . . 4.260 2.546 2.152 3.513 . 0 0 "[ . 1 . 2]" 1
406 1 42 ARG QD 1 43 ASN H . . 5.500 4.121 2.771 5.289 . 0 0 "[ . 1 . 2]" 1
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