NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425709 |
2gqe   |
7158 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2gqe
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 341
_Distance_constraint_stats_list.Viol_count 286
_Distance_constraint_stats_list.Viol_total 3447.823
_Distance_constraint_stats_list.Viol_max 8.127
_Distance_constraint_stats_list.Viol_rms 0.3119
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0253
_Distance_constraint_stats_list.Viol_average_violations_only 0.6028
_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 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 MET 107.756 8.127 4 20 [*-*+****************]
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 THR 37.934 1.212 14 20 [************-+******]
1 8 TRP 8.754 0.240 16 0 "[ . 1 . 2]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.009 0.003 19 0 "[ . 1 . 2]"
1 11 ASP 0.207 0.043 10 0 "[ . 1 . 2]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 0.004 0.003 18 0 "[ . 1 . 2]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLN 0.000 0.000 4 0 "[ . 1 . 2]"
1 17 ASN 16.572 0.547 19 16 "[ ***-********** *+2]"
1 18 LYS 107.813 8.127 4 20 [*-*+****************]
1 19 PRO 37.992 1.212 14 20 [************-+******]
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 3.860 0.240 16 0 "[ . 1 . 2]"
1 22 ILE 3.323 0.570 18 1 "[ . 1 . + 2]"
1 23 LYS 1.718 0.454 19 0 "[ . 1 . 2]"
1 24 CYS 0.235 0.095 7 0 "[ . 1 . 2]"
1 25 VAL 2.496 0.242 20 0 "[ . 1 . 2]"
1 26 ALA 10.248 0.547 19 16 "[ ***-********** *+2]"
1 27 CYS 0.141 0.026 15 0 "[ . 1 . 2]"
1 28 GLU 0.784 0.249 15 0 "[ . 1 . 2]"
1 29 THR 0.647 0.249 15 0 "[ . 1 . 2]"
1 30 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LYS 2.456 0.570 18 1 "[ . 1 . + 2]"
1 32 PRO 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 HIS HA 1 2 HIS HD2 . . 4.490 3.491 2.195 4.429 . 0 0 "[ . 1 . 2]" 1
2 1 3 MET QB 1 18 LYS QB . . 3.720 9.108 4.616 11.847 8.127 4 20 [*-*+****************] 1
3 1 4 VAL QG 1 5 ILE H . . 4.730 2.866 1.872 3.698 . 0 0 "[ . 1 . 2]" 1
4 1 4 VAL QG 1 19 PRO QG . . 4.040 3.153 2.387 3.835 . 0 0 "[ . 1 . 2]" 1
5 1 5 ILE H 1 5 ILE HB . . 3.960 3.073 2.342 3.766 . 0 0 "[ . 1 . 2]" 1
6 1 5 ILE H 1 5 ILE QG . . 4.390 2.868 1.861 4.098 . 0 0 "[ . 1 . 2]" 1
7 1 5 ILE HA 1 5 ILE MD . . 4.220 3.460 1.984 4.177 . 0 0 "[ . 1 . 2]" 1
8 1 5 ILE HA 1 5 ILE QG . . 3.650 2.798 2.173 3.486 . 0 0 "[ . 1 . 2]" 1
9 1 5 ILE HA 1 5 ILE MG . . 3.470 2.476 2.035 3.185 . 0 0 "[ . 1 . 2]" 1
10 1 5 ILE HA 1 6 GLY H . . 3.450 2.728 2.164 3.435 . 0 0 "[ . 1 . 2]" 1
11 1 5 ILE HB 1 5 ILE MD . . 3.600 2.472 2.109 3.225 . 0 0 "[ . 1 . 2]" 1
12 1 6 GLY H 1 7 THR H . . 4.390 2.913 1.804 4.316 . 0 0 "[ . 1 . 2]" 1
13 1 6 GLY QA 1 7 THR H . . 3.440 2.616 2.115 2.919 . 0 0 "[ . 1 . 2]" 1
14 1 6 GLY QA 1 19 PRO QB . . 4.150 3.404 2.922 3.777 . 0 0 "[ . 1 . 2]" 1
15 1 6 GLY QA 1 19 PRO QG . . 4.210 2.501 2.129 2.925 . 0 0 "[ . 1 . 2]" 1
16 1 7 THR H 1 7 THR MG . . 4.120 2.699 2.161 3.725 . 0 0 "[ . 1 . 2]" 1
17 1 7 THR H 1 19 PRO QG . . 4.520 3.715 3.389 3.935 . 0 0 "[ . 1 . 2]" 1
18 1 7 THR HA 1 7 THR MG . . 3.300 2.203 2.002 2.307 . 0 0 "[ . 1 . 2]" 1
19 1 7 THR HA 1 8 TRP H . . 2.840 2.213 2.157 2.291 . 0 0 "[ . 1 . 2]" 1
20 1 7 THR HA 1 8 TRP HD1 . . 4.370 3.002 2.909 3.161 . 0 0 "[ . 1 . 2]" 1
21 1 7 THR HA 1 17 ASN H . . 5.500 4.238 4.039 4.474 . 0 0 "[ . 1 . 2]" 1
22 1 7 THR HA 1 19 PRO QB . . 4.600 3.684 3.490 3.850 . 0 0 "[ . 1 . 2]" 1
23 1 7 THR HA 1 19 PRO HD3 . . 3.090 2.015 1.997 2.069 . 0 0 "[ . 1 . 2]" 1
24 1 7 THR HA 1 19 PRO QG . . 5.080 3.779 3.623 3.865 . 0 0 "[ . 1 . 2]" 1
25 1 7 THR HB 1 8 TRP H . . 3.960 2.988 2.772 3.235 . 0 0 "[ . 1 . 2]" 1
26 1 7 THR HB 1 19 PRO HA . . 5.430 6.415 6.085 6.642 1.212 14 20 [*************+*****-] 1
27 1 7 THR HB 1 19 PRO QB . . 5.500 6.037 5.874 6.165 0.665 12 14 "[*** .* **+-******2]" 1
28 1 7 THR HB 1 19 PRO QG . . 5.500 5.874 5.805 5.912 0.412 14 0 "[ . 1 . 2]" 1
29 1 7 THR MG 1 8 TRP H . . 4.030 3.690 3.298 3.870 . 0 0 "[ . 1 . 2]" 1
30 1 7 THR MG 1 18 LYS HA . . 3.970 2.011 1.869 2.142 . 0 0 "[ . 1 . 2]" 1
31 1 7 THR MG 1 19 PRO HD3 . . 4.210 2.238 2.133 2.333 . 0 0 "[ . 1 . 2]" 1
32 1 7 THR MG 1 19 PRO QG . . 4.360 3.797 3.777 3.815 . 0 0 "[ . 1 . 2]" 1
33 1 8 TRP H 1 8 TRP HD1 . . 3.540 2.222 2.102 2.429 . 0 0 "[ . 1 . 2]" 1
34 1 8 TRP H 1 17 ASN H . . 3.740 2.929 2.732 3.114 . 0 0 "[ . 1 . 2]" 1
35 1 8 TRP H 1 17 ASN HB3 . . 5.220 5.327 5.232 5.449 0.229 13 0 "[ . 1 . 2]" 1
36 1 8 TRP HA 1 9 ASP H . . 2.860 2.198 2.180 2.232 . 0 0 "[ . 1 . 2]" 1
37 1 8 TRP HB2 1 8 TRP HE3 . . 3.890 2.438 2.427 2.452 . 0 0 "[ . 1 . 2]" 1
38 1 8 TRP HB2 1 8 TRP HZ3 . . 5.290 4.851 4.843 4.861 . 0 0 "[ . 1 . 2]" 1
39 1 8 TRP HB2 1 9 ASP H . . 3.540 3.062 2.940 3.134 . 0 0 "[ . 1 . 2]" 1
40 1 8 TRP HB3 1 8 TRP HD1 . . 3.430 2.811 2.787 2.834 . 0 0 "[ . 1 . 2]" 1
41 1 8 TRP HB3 1 8 TRP HE3 . . 4.140 3.978 3.956 4.002 . 0 0 "[ . 1 . 2]" 1
42 1 8 TRP HB3 1 9 ASP H . . 4.220 3.926 3.832 4.021 . 0 0 "[ . 1 . 2]" 1
43 1 8 TRP HD1 1 19 PRO HA . . 3.220 2.313 2.189 2.409 . 0 0 "[ . 1 . 2]" 1
44 1 8 TRP HD1 1 31 LYS QE . . 4.390 3.767 3.385 4.390 0.000 11 0 "[ . 1 . 2]" 1
45 1 8 TRP HE1 1 17 ASN HB2 . . 3.820 3.151 3.032 3.297 . 0 0 "[ . 1 . 2]" 1
46 1 8 TRP HE1 1 17 ASN HB3 . . 4.330 4.348 4.209 4.531 0.201 20 0 "[ . 1 . 2]" 1
47 1 8 TRP HE1 1 19 PRO HA . . 3.950 2.544 2.433 2.640 . 0 0 "[ . 1 . 2]" 1
48 1 8 TRP HE1 1 21 ALA H . . 3.880 3.289 3.260 3.319 . 0 0 "[ . 1 . 2]" 1
49 1 8 TRP HE1 1 21 ALA MB . . 3.410 2.939 2.854 2.996 . 0 0 "[ . 1 . 2]" 1
50 1 8 TRP HE1 1 31 LYS HB2 . . 4.760 4.617 4.387 4.791 0.031 13 0 "[ . 1 . 2]" 1
51 1 8 TRP HE1 1 31 LYS QD . . 4.670 4.610 2.040 4.868 0.198 9 0 "[ . 1 . 2]" 1
52 1 8 TRP HE1 1 31 LYS QE . . 4.440 2.885 2.530 3.984 . 0 0 "[ . 1 . 2]" 1
53 1 8 TRP HE3 1 9 ASP H . . 4.610 4.426 4.184 4.548 . 0 0 "[ . 1 . 2]" 1
54 1 8 TRP HH2 1 21 ALA MB . . 4.250 4.442 4.371 4.490 0.240 16 0 "[ . 1 . 2]" 1
55 1 8 TRP HH2 1 24 CYS H . . 3.410 2.695 2.342 2.868 . 0 0 "[ . 1 . 2]" 1
56 1 8 TRP HH2 1 24 CYS HA . . 3.730 2.700 2.489 2.808 . 0 0 "[ . 1 . 2]" 1
57 1 8 TRP HH2 1 24 CYS HB2 . . 3.830 3.331 3.107 3.455 . 0 0 "[ . 1 . 2]" 1
58 1 8 TRP HH2 1 24 CYS HB3 . . 4.760 4.623 4.416 4.758 . 0 0 "[ . 1 . 2]" 1
59 1 8 TRP HH2 1 31 LYS H . . 4.580 4.026 3.877 4.188 . 0 0 "[ . 1 . 2]" 1
60 1 8 TRP HH2 1 31 LYS HA . . 4.300 3.573 3.230 4.182 . 0 0 "[ . 1 . 2]" 1
61 1 8 TRP HZ2 1 17 ASN HB2 . . 4.480 3.005 2.832 3.169 . 0 0 "[ . 1 . 2]" 1
62 1 8 TRP HZ2 1 21 ALA HA . . 5.230 5.214 5.138 5.234 0.004 18 0 "[ . 1 . 2]" 1
63 1 8 TRP HZ2 1 21 ALA MB . . 3.150 2.579 2.464 2.647 . 0 0 "[ . 1 . 2]" 1
64 1 8 TRP HZ2 1 22 ILE H . . 4.740 4.417 4.281 4.548 . 0 0 "[ . 1 . 2]" 1
65 1 8 TRP HZ2 1 23 LYS H . . 3.830 3.447 3.221 3.642 . 0 0 "[ . 1 . 2]" 1
66 1 8 TRP HZ2 1 24 CYS H . . 5.210 4.614 4.381 4.743 . 0 0 "[ . 1 . 2]" 1
67 1 8 TRP HZ2 1 24 CYS HA . . 4.210 3.804 3.617 3.961 . 0 0 "[ . 1 . 2]" 1
68 1 8 TRP HZ2 1 31 LYS HB2 . . 3.630 2.975 2.642 3.090 . 0 0 "[ . 1 . 2]" 1
69 1 8 TRP HZ2 1 31 LYS HG3 . . 4.520 3.849 3.633 4.141 . 0 0 "[ . 1 . 2]" 1
70 1 8 TRP HZ3 1 10 CYS HA . . 3.900 3.769 3.585 3.900 . 0 0 "[ . 1 . 2]" 1
71 1 8 TRP HZ3 1 24 CYS H . . 4.440 4.215 3.755 4.423 . 0 0 "[ . 1 . 2]" 1
72 1 8 TRP HZ3 1 24 CYS HB3 . . 5.500 5.219 4.976 5.477 . 0 0 "[ . 1 . 2]" 1
73 1 8 TRP HZ3 1 31 LYS HA . . 4.450 3.553 3.271 4.112 . 0 0 "[ . 1 . 2]" 1
74 1 9 ASP H 1 9 ASP HB2 . . 3.250 2.711 2.517 2.851 . 0 0 "[ . 1 . 2]" 1
75 1 9 ASP H 1 9 ASP HB3 . . 3.930 3.668 3.632 3.694 . 0 0 "[ . 1 . 2]" 1
76 1 9 ASP H 1 16 GLN HA . . 5.170 4.423 4.337 4.505 . 0 0 "[ . 1 . 2]" 1
77 1 9 ASP HA 1 10 CYS H . . 2.760 2.211 2.154 2.316 . 0 0 "[ . 1 . 2]" 1
78 1 9 ASP HA 1 16 GLN HA . . 3.640 2.020 1.998 2.150 . 0 0 "[ . 1 . 2]" 1
79 1 9 ASP HA 1 17 ASN H . . 4.320 3.579 3.481 3.784 . 0 0 "[ . 1 . 2]" 1
80 1 9 ASP HA 1 17 ASN QD . . 4.230 3.165 2.959 3.285 . 0 0 "[ . 1 . 2]" 1
81 1 9 ASP HB2 1 10 CYS H . . 4.170 3.833 3.431 4.140 . 0 0 "[ . 1 . 2]" 1
82 1 9 ASP HB3 1 10 CYS H . . 3.600 3.068 2.730 3.298 . 0 0 "[ . 1 . 2]" 1
83 1 10 CYS H 1 10 CYS HB2 . . 3.020 2.326 2.230 2.479 . 0 0 "[ . 1 . 2]" 1
84 1 10 CYS H 1 10 CYS HB3 . . 2.890 2.785 2.652 2.871 . 0 0 "[ . 1 . 2]" 1
85 1 10 CYS H 1 11 ASP H . . 4.850 4.601 4.574 4.626 . 0 0 "[ . 1 . 2]" 1
86 1 10 CYS H 1 14 LEU H . . 4.900 4.760 4.551 4.903 0.003 18 0 "[ . 1 . 2]" 1
87 1 10 CYS H 1 14 LEU HA . . 4.170 3.839 3.394 4.123 . 0 0 "[ . 1 . 2]" 1
88 1 10 CYS H 1 15 VAL H . . 4.030 2.278 1.893 2.505 . 0 0 "[ . 1 . 2]" 1
89 1 10 CYS H 1 17 ASN QD . . 4.000 3.082 2.907 3.308 . 0 0 "[ . 1 . 2]" 1
90 1 10 CYS HA 1 11 ASP H . . 2.690 2.464 2.285 2.540 . 0 0 "[ . 1 . 2]" 1
91 1 10 CYS HA 1 12 THR H . . 4.440 4.023 3.869 4.104 . 0 0 "[ . 1 . 2]" 1
92 1 10 CYS HA 1 17 ASN QD . . 4.960 3.964 3.859 4.043 . 0 0 "[ . 1 . 2]" 1
93 1 10 CYS HB2 1 13 CYS H . . 4.500 4.232 4.119 4.403 . 0 0 "[ . 1 . 2]" 1
94 1 10 CYS HB2 1 14 LEU H . . 4.210 3.875 3.594 4.171 . 0 0 "[ . 1 . 2]" 1
95 1 10 CYS HB2 1 15 VAL H . . 4.060 2.378 2.123 2.801 . 0 0 "[ . 1 . 2]" 1
96 1 10 CYS HB2 1 17 ASN QD . . 3.990 2.852 2.664 2.953 . 0 0 "[ . 1 . 2]" 1
97 1 10 CYS HB2 1 24 CYS HB2 . . 4.590 4.562 4.349 4.593 0.003 19 0 "[ . 1 . 2]" 1
98 1 10 CYS HB3 1 12 THR H . . 4.280 3.097 2.947 3.330 . 0 0 "[ . 1 . 2]" 1
99 1 10 CYS HB3 1 13 CYS H . . 3.980 3.101 2.867 3.315 . 0 0 "[ . 1 . 2]" 1
100 1 10 CYS HB3 1 14 LEU H . . 3.360 2.223 1.993 2.480 . 0 0 "[ . 1 . 2]" 1
101 1 10 CYS HB3 1 14 LEU HA . . 4.350 2.660 2.441 2.851 . 0 0 "[ . 1 . 2]" 1
102 1 10 CYS HB3 1 15 VAL H . . 3.320 1.923 1.899 2.014 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS HB3 1 15 VAL HB . . 4.240 3.710 3.453 3.914 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS HB3 1 15 VAL QG . . 4.440 3.809 3.442 4.022 . 0 0 "[ . 1 . 2]" 1
105 1 11 ASP H 1 11 ASP HB2 . . 3.830 3.063 2.646 3.873 0.043 10 0 "[ . 1 . 2]" 1
106 1 11 ASP H 1 11 ASP QB . . 2.950 2.653 2.459 2.960 0.010 10 0 "[ . 1 . 2]" 1
107 1 11 ASP H 1 11 ASP HB3 . . 3.830 3.100 2.587 3.866 0.036 1 0 "[ . 1 . 2]" 1
108 1 11 ASP H 1 12 THR H . . 3.300 1.965 1.827 2.312 . 0 0 "[ . 1 . 2]" 1
109 1 11 ASP H 1 12 THR HA . . 4.840 4.566 4.492 4.736 . 0 0 "[ . 1 . 2]" 1
110 1 11 ASP H 1 12 THR HB . . 4.460 3.688 3.478 3.891 . 0 0 "[ . 1 . 2]" 1
111 1 11 ASP HA 1 14 LEU H . . 4.470 4.181 3.915 4.426 . 0 0 "[ . 1 . 2]" 1
112 1 11 ASP HA 1 14 LEU QD . . 3.870 3.353 2.777 3.820 . 0 0 "[ . 1 . 2]" 1
113 1 11 ASP QB 1 12 THR H . . 4.480 3.573 3.350 3.965 . 0 0 "[ . 1 . 2]" 1
114 1 11 ASP HB2 1 12 THR H . . 5.240 4.207 3.576 4.515 . 0 0 "[ . 1 . 2]" 1
115 1 11 ASP HB3 1 12 THR H . . 5.240 3.959 3.510 4.470 . 0 0 "[ . 1 . 2]" 1
116 1 12 THR H 1 12 THR HB . . 3.130 2.547 2.422 2.630 . 0 0 "[ . 1 . 2]" 1
117 1 12 THR H 1 12 THR MG . . 4.080 3.571 3.123 3.779 . 0 0 "[ . 1 . 2]" 1
118 1 12 THR H 1 13 CYS H . . 3.180 2.093 1.858 2.312 . 0 0 "[ . 1 . 2]" 1
119 1 12 THR H 1 14 LEU H . . 4.100 2.675 2.574 2.858 . 0 0 "[ . 1 . 2]" 1
120 1 12 THR HA 1 12 THR MG . . 3.190 2.652 2.496 2.947 . 0 0 "[ . 1 . 2]" 1
121 1 12 THR HB 1 13 CYS H . . 3.310 2.695 2.311 3.235 . 0 0 "[ . 1 . 2]" 1
122 1 12 THR MG 1 13 CYS H . . 4.020 2.677 2.271 3.069 . 0 0 "[ . 1 . 2]" 1
123 1 12 THR MG 1 13 CYS HA . . 4.220 3.217 3.049 3.385 . 0 0 "[ . 1 . 2]" 1
124 1 12 THR MG 1 13 CYS HB2 . . 4.340 3.895 3.569 4.135 . 0 0 "[ . 1 . 2]" 1
125 1 12 THR MG 1 13 CYS QB . . 3.650 2.620 2.128 3.044 . 0 0 "[ . 1 . 2]" 1
126 1 12 THR MG 1 13 CYS HB3 . . 4.340 2.667 2.144 3.134 . 0 0 "[ . 1 . 2]" 1
127 1 13 CYS H 1 13 CYS QB . . 3.480 2.521 2.362 2.674 . 0 0 "[ . 1 . 2]" 1
128 1 13 CYS H 1 14 LEU H . . 2.890 2.131 1.950 2.428 . 0 0 "[ . 1 . 2]" 1
129 1 13 CYS H 1 27 CYS HB3 . . 5.260 4.441 4.171 4.687 . 0 0 "[ . 1 . 2]" 1
130 1 13 CYS HA 1 14 LEU QD . . 4.000 3.625 3.279 3.877 . 0 0 "[ . 1 . 2]" 1
131 1 14 LEU H 1 14 LEU HA . . 2.670 2.276 2.273 2.296 . 0 0 "[ . 1 . 2]" 1
132 1 14 LEU H 1 14 LEU HB2 . . 4.140 3.542 3.284 3.800 . 0 0 "[ . 1 . 2]" 1
133 1 14 LEU H 1 14 LEU HB3 . . 4.140 4.017 3.897 4.091 . 0 0 "[ . 1 . 2]" 1
134 1 14 LEU H 1 14 LEU QD . . 3.470 2.559 1.743 3.048 . 0 0 "[ . 1 . 2]" 1
135 1 14 LEU H 1 14 LEU HG . . 3.900 3.384 2.616 3.901 0.001 20 0 "[ . 1 . 2]" 1
136 1 14 LEU H 1 15 VAL H . . 3.560 3.200 2.922 3.553 . 0 0 "[ . 1 . 2]" 1
137 1 14 LEU HA 1 14 LEU MD1 . . 4.440 3.418 2.771 4.026 . 0 0 "[ . 1 . 2]" 1
138 1 14 LEU HA 1 14 LEU QD . . 3.180 2.500 1.980 2.923 . 0 0 "[ . 1 . 2]" 1
139 1 14 LEU HA 1 14 LEU MD2 . . 4.440 2.877 2.023 3.708 . 0 0 "[ . 1 . 2]" 1
140 1 14 LEU HA 1 14 LEU HG . . 4.270 2.935 2.271 3.787 . 0 0 "[ . 1 . 2]" 1
141 1 14 LEU QB 1 14 LEU QD . . 2.830 1.882 1.795 1.955 . 0 0 "[ . 1 . 2]" 1
142 1 15 VAL H 1 15 VAL HB . . 3.260 2.948 2.847 3.085 . 0 0 "[ . 1 . 2]" 1
143 1 15 VAL H 1 15 VAL MG1 . . 4.060 3.703 3.036 3.924 . 0 0 "[ . 1 . 2]" 1
144 1 15 VAL H 1 15 VAL QG . . 3.410 3.071 2.948 3.252 . 0 0 "[ . 1 . 2]" 1
145 1 15 VAL H 1 15 VAL MG2 . . 4.060 3.423 3.100 3.998 . 0 0 "[ . 1 . 2]" 1
146 1 15 VAL HA 1 15 VAL MG1 . . 3.380 2.596 2.355 3.066 . 0 0 "[ . 1 . 2]" 1
147 1 15 VAL HA 1 15 VAL QG . . 2.870 2.078 1.937 2.135 . 0 0 "[ . 1 . 2]" 1
148 1 15 VAL HA 1 15 VAL MG2 . . 3.380 2.237 1.959 2.385 . 0 0 "[ . 1 . 2]" 1
149 1 15 VAL HA 1 16 GLN H . . 2.680 2.181 2.162 2.220 . 0 0 "[ . 1 . 2]" 1
150 1 15 VAL HB 1 16 GLN H . . 4.410 4.219 4.100 4.373 . 0 0 "[ . 1 . 2]" 1
151 1 15 VAL QG 1 16 GLN H . . 3.200 2.372 2.051 2.616 . 0 0 "[ . 1 . 2]" 1
152 1 15 VAL QG 1 16 GLN HB2 . . 4.730 3.900 3.640 4.047 . 0 0 "[ . 1 . 2]" 1
153 1 15 VAL QG 1 17 ASN QD . . 4.570 2.788 2.029 3.279 . 0 0 "[ . 1 . 2]" 1
154 1 15 VAL QG 1 25 VAL H . . 4.790 3.112 2.822 3.350 . 0 0 "[ . 1 . 2]" 1
155 1 15 VAL QG 1 25 VAL QG . . 3.870 2.405 2.191 2.806 . 0 0 "[ . 1 . 2]" 1
156 1 15 VAL QG 1 26 ALA H . . 4.450 3.466 3.185 3.644 . 0 0 "[ . 1 . 2]" 1
157 1 15 VAL QG 1 26 ALA MB . . 2.940 1.834 1.695 2.066 . 0 0 "[ . 1 . 2]" 1
158 1 15 VAL MG1 1 16 GLN H . . 3.990 2.490 2.059 3.001 . 0 0 "[ . 1 . 2]" 1
159 1 15 VAL MG1 1 26 ALA MB . . 3.480 2.132 1.956 2.300 . 0 0 "[ . 1 . 2]" 1
160 1 15 VAL MG2 1 16 GLN H . . 3.990 3.542 2.564 3.922 . 0 0 "[ . 1 . 2]" 1
161 1 15 VAL MG2 1 26 ALA MB . . 3.480 2.033 1.821 2.444 . 0 0 "[ . 1 . 2]" 1
162 1 16 GLN H 1 16 GLN HB2 . . 3.110 2.387 2.199 2.549 . 0 0 "[ . 1 . 2]" 1
163 1 16 GLN H 1 16 GLN HB3 . . 3.690 3.588 3.489 3.636 . 0 0 "[ . 1 . 2]" 1
164 1 16 GLN H 1 16 GLN QG . . 4.150 2.860 2.354 3.468 . 0 0 "[ . 1 . 2]" 1
165 1 16 GLN HA 1 16 GLN QG . . 3.550 2.357 2.158 2.467 . 0 0 "[ . 1 . 2]" 1
166 1 16 GLN HA 1 17 ASN H . . 2.810 2.254 2.219 2.290 . 0 0 "[ . 1 . 2]" 1
167 1 16 GLN HB2 1 17 ASN H . . 4.420 3.983 3.801 4.182 . 0 0 "[ . 1 . 2]" 1
168 1 16 GLN QG 1 17 ASN H . . 4.070 3.842 3.438 4.070 0.000 4 0 "[ . 1 . 2]" 1
169 1 17 ASN H 1 17 ASN HB2 . . 3.990 3.108 3.070 3.137 . 0 0 "[ . 1 . 2]" 1
170 1 17 ASN H 1 17 ASN HB3 . . 3.910 3.939 3.916 3.961 0.051 14 0 "[ . 1 . 2]" 1
171 1 17 ASN H 1 18 LYS HA . . 5.500 4.888 4.828 4.971 . 0 0 "[ . 1 . 2]" 1
172 1 17 ASN HA 1 18 LYS H . . 2.770 2.311 2.255 2.367 . 0 0 "[ . 1 . 2]" 1
173 1 17 ASN HB2 1 18 LYS H . . 3.990 3.431 3.294 3.580 . 0 0 "[ . 1 . 2]" 1
174 1 17 ASN HB2 1 21 ALA MB . . 4.010 3.571 3.545 3.575 . 0 0 "[ . 1 . 2]" 1
175 1 17 ASN HB3 1 18 LYS H . . 4.150 2.833 2.709 2.959 . 0 0 "[ . 1 . 2]" 1
176 1 17 ASN HB3 1 18 LYS QB . . 5.180 4.905 4.839 4.946 . 0 0 "[ . 1 . 2]" 1
177 1 17 ASN HB3 1 21 ALA MB . . 4.210 3.373 3.274 3.521 . 0 0 "[ . 1 . 2]" 1
178 1 17 ASN QD 1 24 CYS HA . . 3.860 3.482 3.252 3.700 . 0 0 "[ . 1 . 2]" 1
179 1 17 ASN QD 1 24 CYS HB2 . . 4.480 4.379 4.249 4.575 0.095 7 0 "[ . 1 . 2]" 1
180 1 17 ASN QD 1 25 VAL H . . 3.840 3.961 3.807 4.082 0.242 20 0 "[ . 1 . 2]" 1
181 1 17 ASN QD 1 26 ALA H . . 4.960 5.472 5.285 5.507 0.547 19 16 "[ ***-********** *+2]" 1
182 1 18 LYS H 1 18 LYS QB . . 3.680 2.328 2.249 2.426 . 0 0 "[ . 1 . 2]" 1
183 1 18 LYS H 1 18 LYS HG2 . . 2.830 2.532 2.362 2.668 . 0 0 "[ . 1 . 2]" 1
184 1 18 LYS H 1 18 LYS HG3 . . 4.040 3.512 3.395 3.652 . 0 0 "[ . 1 . 2]" 1
185 1 18 LYS H 1 19 PRO HD2 . . 4.800 4.795 4.785 4.804 0.004 1 0 "[ . 1 . 2]" 1
186 1 18 LYS H 1 21 ALA H . . 4.950 4.713 4.553 4.852 . 0 0 "[ . 1 . 2]" 1
187 1 18 LYS H 1 21 ALA MB . . 3.990 3.548 3.388 3.696 . 0 0 "[ . 1 . 2]" 1
188 1 18 LYS HA 1 18 LYS HG2 . . 4.250 3.877 3.840 3.910 . 0 0 "[ . 1 . 2]" 1
189 1 18 LYS HA 1 19 PRO HD2 . . 3.250 2.294 2.239 2.338 . 0 0 "[ . 1 . 2]" 1
190 1 18 LYS HA 1 19 PRO HD3 . . 2.980 2.268 2.258 2.280 . 0 0 "[ . 1 . 2]" 1
191 1 18 LYS QB 1 19 PRO HD2 . . 3.800 2.180 2.085 2.291 . 0 0 "[ . 1 . 2]" 1
192 1 18 LYS QB 1 20 GLU H . . 4.100 2.811 2.763 2.849 . 0 0 "[ . 1 . 2]" 1
193 1 18 LYS QD 1 19 PRO QG . . 4.910 4.672 4.536 4.726 . 0 0 "[ . 1 . 2]" 1
194 1 18 LYS QE 1 18 LYS HG3 . . 3.810 3.138 2.295 3.572 . 0 0 "[ . 1 . 2]" 1
195 1 18 LYS HG2 1 20 GLU QG . . 4.770 4.383 4.246 4.502 . 0 0 "[ . 1 . 2]" 1
196 1 18 LYS HG2 1 21 ALA H . . 3.720 3.253 3.155 3.426 . 0 0 "[ . 1 . 2]" 1
197 1 18 LYS HG2 1 21 ALA MB . . 3.380 2.283 2.167 2.463 . 0 0 "[ . 1 . 2]" 1
198 1 18 LYS HG3 1 19 PRO QG . . 4.770 4.582 4.477 4.818 0.048 20 0 "[ . 1 . 2]" 1
199 1 19 PRO HA 1 21 ALA H . . 4.520 3.631 3.627 3.636 . 0 0 "[ . 1 . 2]" 1
200 1 19 PRO QB 1 20 GLU H . . 4.410 3.565 3.546 3.573 . 0 0 "[ . 1 . 2]" 1
201 1 19 PRO HD2 1 20 GLU H . . 3.920 2.817 2.798 2.826 . 0 0 "[ . 1 . 2]" 1
202 1 19 PRO QG 1 20 GLU H . . 4.480 2.947 2.910 2.962 . 0 0 "[ . 1 . 2]" 1
203 1 20 GLU H 1 20 GLU QB . . 3.280 2.500 2.159 2.764 . 0 0 "[ . 1 . 2]" 1
204 1 20 GLU H 1 20 GLU QG . . 3.970 2.702 1.915 3.803 . 0 0 "[ . 1 . 2]" 1
205 1 20 GLU H 1 21 ALA H . . 3.240 2.370 2.365 2.376 . 0 0 "[ . 1 . 2]" 1
206 1 20 GLU H 1 21 ALA MB . . 4.400 3.982 3.962 3.991 . 0 0 "[ . 1 . 2]" 1
207 1 20 GLU HA 1 20 GLU QG . . 3.250 2.936 2.651 3.240 . 0 0 "[ . 1 . 2]" 1
208 1 20 GLU QB 1 20 GLU QG . . 2.400 2.040 1.981 2.086 . 0 0 "[ . 1 . 2]" 1
209 1 20 GLU QB 1 21 ALA H . . 4.200 3.351 3.310 3.398 . 0 0 "[ . 1 . 2]" 1
210 1 20 GLU QG 1 21 ALA H . . 4.160 3.844 3.655 4.011 . 0 0 "[ . 1 . 2]" 1
211 1 21 ALA H 1 21 ALA MB . . 2.860 2.274 2.226 2.287 . 0 0 "[ . 1 . 2]" 1
212 1 21 ALA HA 1 22 ILE H . . 2.940 2.485 2.431 2.533 . 0 0 "[ . 1 . 2]" 1
213 1 21 ALA HA 1 23 LYS H . . 4.160 4.136 4.086 4.163 0.003 8 0 "[ . 1 . 2]" 1
214 1 21 ALA MB 1 22 ILE H . . 4.000 2.219 2.123 2.320 . 0 0 "[ . 1 . 2]" 1
215 1 21 ALA MB 1 23 LYS H . . 3.580 2.527 2.426 2.629 . 0 0 "[ . 1 . 2]" 1
216 1 22 ILE H 1 22 ILE HG12 . . 4.610 3.915 2.124 4.803 0.193 12 0 "[ . 1 . 2]" 1
217 1 22 ILE H 1 22 ILE QG . . 3.960 3.313 2.109 3.999 0.039 16 0 "[ . 1 . 2]" 1
218 1 22 ILE H 1 22 ILE HG13 . . 4.610 3.865 2.678 4.654 0.044 16 0 "[ . 1 . 2]" 1
219 1 22 ILE H 1 22 ILE MG . . 4.070 2.993 1.882 3.841 . 0 0 "[ . 1 . 2]" 1
220 1 22 ILE H 1 23 LYS H . . 2.900 1.968 1.915 2.042 . 0 0 "[ . 1 . 2]" 1
221 1 22 ILE HA 1 22 ILE MG . . 3.120 2.665 2.258 3.177 0.057 2 0 "[ . 1 . 2]" 1
222 1 22 ILE HA 1 31 LYS HB2 . . 3.810 3.475 3.053 4.380 0.570 18 1 "[ . 1 . + 2]" 1
223 1 22 ILE HA 1 31 LYS QD . . 4.110 2.490 2.025 2.935 . 0 0 "[ . 1 . 2]" 1
224 1 22 ILE HB 1 22 ILE MD . . 3.360 2.498 2.188 3.224 . 0 0 "[ . 1 . 2]" 1
225 1 22 ILE HB 1 23 LYS H . . 4.500 3.659 3.015 4.380 . 0 0 "[ . 1 . 2]" 1
226 1 22 ILE HB 1 23 LYS QG . . 4.420 3.790 2.622 4.874 0.454 19 0 "[ . 1 . 2]" 1
227 1 22 ILE QG 1 22 ILE MG . . 3.330 2.214 2.030 2.569 . 0 0 "[ . 1 . 2]" 1
228 1 22 ILE MG 1 23 LYS H . . 4.180 3.292 2.291 3.946 . 0 0 "[ . 1 . 2]" 1
229 1 22 ILE MG 1 23 LYS QG . . 4.350 3.120 1.918 4.111 . 0 0 "[ . 1 . 2]" 1
230 1 23 LYS H 1 23 LYS HB2 . . 4.020 3.874 3.829 3.933 . 0 0 "[ . 1 . 2]" 1
231 1 23 LYS H 1 23 LYS HB3 . . 4.160 3.477 3.372 3.627 . 0 0 "[ . 1 . 2]" 1
232 1 23 LYS H 1 23 LYS QG . . 3.280 2.292 2.115 2.444 . 0 0 "[ . 1 . 2]" 1
233 1 23 LYS H 1 24 CYS H . . 4.490 4.388 4.374 4.412 . 0 0 "[ . 1 . 2]" 1
234 1 23 LYS H 1 31 LYS H . . 4.600 4.501 4.344 4.585 . 0 0 "[ . 1 . 2]" 1
235 1 23 LYS H 1 31 LYS HB2 . . 4.610 4.012 3.596 4.358 . 0 0 "[ . 1 . 2]" 1
236 1 23 LYS HA 1 24 CYS H . . 2.790 2.546 2.454 2.613 . 0 0 "[ . 1 . 2]" 1
237 1 23 LYS HA 1 30 PRO HA . . 4.000 3.287 3.115 3.534 . 0 0 "[ . 1 . 2]" 1
238 1 23 LYS HA 1 31 LYS H . . 3.080 2.283 2.042 2.445 . 0 0 "[ . 1 . 2]" 1
239 1 23 LYS HB2 1 24 CYS H . . 3.900 2.131 2.023 2.323 . 0 0 "[ . 1 . 2]" 1
240 1 23 LYS HB2 1 28 GLU H . . 4.840 4.761 4.631 4.838 . 0 0 "[ . 1 . 2]" 1
241 1 23 LYS HB2 1 30 PRO HA . . 3.980 3.689 3.508 3.833 . 0 0 "[ . 1 . 2]" 1
242 1 23 LYS HB2 1 31 LYS H . . 4.610 4.124 3.910 4.287 . 0 0 "[ . 1 . 2]" 1
243 1 23 LYS HB3 1 24 CYS H . . 3.880 3.512 3.484 3.524 . 0 0 "[ . 1 . 2]" 1
244 1 23 LYS HB3 1 28 GLU HA . . 4.730 4.565 4.484 4.668 . 0 0 "[ . 1 . 2]" 1
245 1 23 LYS HB3 1 30 PRO HA . . 3.470 2.821 2.682 3.025 . 0 0 "[ . 1 . 2]" 1
246 1 23 LYS HB3 1 31 LYS H . . 4.350 3.227 2.945 3.470 . 0 0 "[ . 1 . 2]" 1
247 1 23 LYS QD 1 28 GLU HA . . 4.210 2.778 1.980 3.293 . 0 0 "[ . 1 . 2]" 1
248 1 23 LYS QD 1 28 GLU HB2 . . 4.490 4.148 3.709 4.240 . 0 0 "[ . 1 . 2]" 1
249 1 23 LYS QD 1 28 GLU HB3 . . 3.680 2.750 2.300 2.927 . 0 0 "[ . 1 . 2]" 1
250 1 23 LYS QE 1 28 GLU HB3 . . 4.280 4.001 3.427 4.280 . 0 0 "[ . 1 . 2]" 1
251 1 23 LYS QG 1 24 CYS H . . 4.740 3.622 3.243 4.213 . 0 0 "[ . 1 . 2]" 1
252 1 23 LYS QG 1 28 GLU HA . . 4.310 3.427 3.075 4.019 . 0 0 "[ . 1 . 2]" 1
253 1 23 LYS QG 1 28 GLU HB3 . . 4.500 4.104 4.038 4.122 . 0 0 "[ . 1 . 2]" 1
254 1 24 CYS H 1 24 CYS HB2 . . 2.980 2.254 2.186 2.293 . 0 0 "[ . 1 . 2]" 1
255 1 24 CYS H 1 24 CYS HB3 . . 3.030 2.867 2.829 2.940 . 0 0 "[ . 1 . 2]" 1
256 1 24 CYS H 1 28 GLU H . . 4.330 4.013 3.893 4.194 . 0 0 "[ . 1 . 2]" 1
257 1 24 CYS H 1 28 GLU HA . . 4.300 3.219 3.038 3.481 . 0 0 "[ . 1 . 2]" 1
258 1 24 CYS H 1 29 THR HA . . 4.240 4.140 4.115 4.185 . 0 0 "[ . 1 . 2]" 1
259 1 24 CYS H 1 29 THR MG . . 4.080 3.226 2.571 3.478 . 0 0 "[ . 1 . 2]" 1
260 1 24 CYS H 1 31 LYS H . . 4.450 4.416 4.228 4.452 0.002 18 0 "[ . 1 . 2]" 1
261 1 24 CYS HA 1 25 VAL H . . 2.780 2.330 2.275 2.393 . 0 0 "[ . 1 . 2]" 1
262 1 24 CYS HA 1 25 VAL QG . . 4.400 3.967 3.812 4.129 . 0 0 "[ . 1 . 2]" 1
263 1 24 CYS HA 1 26 ALA H . . 4.620 3.949 3.848 4.065 . 0 0 "[ . 1 . 2]" 1
264 1 24 CYS HB2 1 25 VAL H . . 4.440 4.078 3.995 4.163 . 0 0 "[ . 1 . 2]" 1
265 1 24 CYS HB2 1 26 ALA H . . 4.580 4.180 4.165 4.205 . 0 0 "[ . 1 . 2]" 1
266 1 24 CYS HB2 1 27 CYS H . . 4.350 3.885 3.845 3.913 . 0 0 "[ . 1 . 2]" 1
267 1 24 CYS HB2 1 28 GLU H . . 4.130 3.565 3.528 3.614 . 0 0 "[ . 1 . 2]" 1
268 1 24 CYS HB2 1 29 THR H . . 3.550 2.025 1.943 2.124 . 0 0 "[ . 1 . 2]" 1
269 1 24 CYS HB2 1 29 THR HB . . 3.490 2.131 2.005 2.297 . 0 0 "[ . 1 . 2]" 1
270 1 24 CYS HB3 1 25 VAL H . . 4.580 3.404 3.253 3.524 . 0 0 "[ . 1 . 2]" 1
271 1 24 CYS HB3 1 26 ALA H . . 4.510 2.652 2.599 2.727 . 0 0 "[ . 1 . 2]" 1
272 1 24 CYS HB3 1 27 CYS H . . 3.770 2.369 2.291 2.432 . 0 0 "[ . 1 . 2]" 1
273 1 24 CYS HB3 1 28 GLU H . . 3.420 1.908 1.899 1.946 . 0 0 "[ . 1 . 2]" 1
274 1 24 CYS HB3 1 28 GLU HA . . 4.610 3.078 3.002 3.167 . 0 0 "[ . 1 . 2]" 1
275 1 24 CYS HB3 1 29 THR H . . 2.990 1.905 1.896 1.932 . 0 0 "[ . 1 . 2]" 1
276 1 24 CYS HB3 1 29 THR HB . . 4.950 3.154 3.091 3.223 . 0 0 "[ . 1 . 2]" 1
277 1 25 VAL H 1 25 VAL HB . . 3.310 2.793 2.678 2.948 . 0 0 "[ . 1 . 2]" 1
278 1 25 VAL H 1 25 VAL MG1 . . 4.070 2.176 1.948 2.326 . 0 0 "[ . 1 . 2]" 1
279 1 25 VAL H 1 25 VAL QG . . 3.000 2.163 1.942 2.308 . 0 0 "[ . 1 . 2]" 1
280 1 25 VAL H 1 25 VAL MG2 . . 4.070 3.855 3.841 3.878 . 0 0 "[ . 1 . 2]" 1
281 1 25 VAL H 1 26 ALA H . . 3.410 2.498 2.432 2.604 . 0 0 "[ . 1 . 2]" 1
282 1 25 VAL H 1 27 CYS H . . 4.450 4.105 4.004 4.220 . 0 0 "[ . 1 . 2]" 1
283 1 25 VAL HA 1 25 VAL MG1 . . 3.400 3.187 3.171 3.202 . 0 0 "[ . 1 . 2]" 1
284 1 25 VAL HA 1 25 VAL QG . . 2.760 2.152 2.038 2.220 . 0 0 "[ . 1 . 2]" 1
285 1 25 VAL HA 1 25 VAL MG2 . . 3.400 2.188 2.063 2.267 . 0 0 "[ . 1 . 2]" 1
286 1 25 VAL HB 1 26 ALA H . . 4.540 4.462 4.392 4.519 . 0 0 "[ . 1 . 2]" 1
287 1 25 VAL QG 1 26 ALA H . . 3.400 3.165 3.051 3.281 . 0 0 "[ . 1 . 2]" 1
288 1 25 VAL MG1 1 26 ALA H . . 4.570 3.270 3.134 3.427 . 0 0 "[ . 1 . 2]" 1
289 1 25 VAL MG2 1 26 ALA H . . 4.570 4.224 4.158 4.289 . 0 0 "[ . 1 . 2]" 1
290 1 26 ALA H 1 26 ALA MB . . 3.130 2.543 2.473 2.617 . 0 0 "[ . 1 . 2]" 1
291 1 26 ALA H 1 27 CYS H . . 3.030 1.966 1.875 2.025 . 0 0 "[ . 1 . 2]" 1
292 1 26 ALA H 1 28 GLU H . . 4.110 2.533 2.472 2.656 . 0 0 "[ . 1 . 2]" 1
293 1 26 ALA H 1 28 GLU HA . . 5.180 4.204 4.136 4.342 . 0 0 "[ . 1 . 2]" 1
294 1 26 ALA HA 1 27 CYS HB3 . . 5.500 5.357 5.300 5.384 . 0 0 "[ . 1 . 2]" 1
295 1 26 ALA MB 1 27 CYS H . . 3.340 2.542 2.420 2.675 . 0 0 "[ . 1 . 2]" 1
296 1 26 ALA MB 1 27 CYS HB3 . . 4.380 3.480 3.377 3.551 . 0 0 "[ . 1 . 2]" 1
297 1 26 ALA MB 1 28 GLU H . . 4.470 4.105 4.062 4.163 . 0 0 "[ . 1 . 2]" 1
298 1 27 CYS H 1 27 CYS HB2 . . 4.050 3.755 3.740 3.791 . 0 0 "[ . 1 . 2]" 1
299 1 27 CYS H 1 27 CYS HB3 . . 3.550 2.818 2.776 2.923 . 0 0 "[ . 1 . 2]" 1
300 1 27 CYS H 1 28 GLU H . . 2.980 1.983 1.868 2.025 . 0 0 "[ . 1 . 2]" 1
301 1 27 CYS H 1 28 GLU HA . . 4.250 4.237 4.132 4.276 0.026 15 0 "[ . 1 . 2]" 1
302 1 27 CYS H 1 29 THR H . . 4.110 3.693 3.529 3.786 . 0 0 "[ . 1 . 2]" 1
303 1 27 CYS HB3 1 29 THR H . . 4.990 4.888 4.649 4.991 0.001 2 0 "[ . 1 . 2]" 1
304 1 28 GLU H 1 28 GLU HA . . 2.760 2.280 2.276 2.285 . 0 0 "[ . 1 . 2]" 1
305 1 28 GLU H 1 28 GLU QG . . 3.700 2.789 2.576 3.396 . 0 0 "[ . 1 . 2]" 1
306 1 28 GLU H 1 29 THR H . . 3.340 2.599 2.512 2.676 . 0 0 "[ . 1 . 2]" 1
307 1 28 GLU HA 1 28 GLU HG2 . . 3.840 3.137 2.684 3.649 . 0 0 "[ . 1 . 2]" 1
308 1 28 GLU HA 1 28 GLU QG . . 3.250 2.732 2.541 3.247 . 0 0 "[ . 1 . 2]" 1
309 1 28 GLU HA 1 28 GLU HG3 . . 3.840 3.208 2.596 3.757 . 0 0 "[ . 1 . 2]" 1
310 1 28 GLU HB3 1 29 THR H . . 4.760 4.516 4.489 4.563 . 0 0 "[ . 1 . 2]" 1
311 1 28 GLU QG 1 29 THR H . . 4.660 4.526 4.355 4.909 0.249 15 0 "[ . 1 . 2]" 1
312 1 29 THR H 1 29 THR HB . . 2.890 2.175 2.132 2.212 . 0 0 "[ . 1 . 2]" 1
313 1 29 THR H 1 29 THR MG . . 3.950 3.370 3.171 3.450 . 0 0 "[ . 1 . 2]" 1
314 1 29 THR HA 1 29 THR MG . . 3.620 2.826 2.771 2.966 . 0 0 "[ . 1 . 2]" 1
315 1 29 THR HA 1 30 PRO HD2 . . 3.120 2.268 2.252 2.286 . 0 0 "[ . 1 . 2]" 1
316 1 29 THR HA 1 30 PRO QD . . 2.650 2.018 2.010 2.028 . 0 0 "[ . 1 . 2]" 1
317 1 29 THR HA 1 30 PRO HD3 . . 3.120 2.263 2.260 2.267 . 0 0 "[ . 1 . 2]" 1
318 1 29 THR MG 1 30 PRO QD . . 3.270 2.037 1.962 2.364 . 0 0 "[ . 1 . 2]" 1
319 1 30 PRO HA 1 31 LYS H . . 2.600 2.167 2.159 2.186 . 0 0 "[ . 1 . 2]" 1
320 1 30 PRO QB 1 31 LYS H . . 3.720 3.553 3.514 3.623 . 0 0 "[ . 1 . 2]" 1
321 1 30 PRO HB2 1 31 LYS H . . 4.420 3.830 3.781 3.915 . 0 0 "[ . 1 . 2]" 1
322 1 30 PRO HB3 1 31 LYS H . . 4.420 4.209 4.174 4.272 . 0 0 "[ . 1 . 2]" 1
323 1 30 PRO QD 1 31 LYS H . . 4.960 4.871 4.826 4.894 . 0 0 "[ . 1 . 2]" 1
324 1 31 LYS H 1 31 LYS HB2 . . 2.980 2.631 2.578 2.861 . 0 0 "[ . 1 . 2]" 1
325 1 31 LYS H 1 31 LYS HB3 . . 3.110 2.429 2.352 2.504 . 0 0 "[ . 1 . 2]" 1
326 1 31 LYS HA 1 31 LYS HG2 . . 3.770 2.945 2.899 2.985 . 0 0 "[ . 1 . 2]" 1
327 1 31 LYS HA 1 31 LYS HG3 . . 3.410 2.933 2.888 2.973 . 0 0 "[ . 1 . 2]" 1
328 1 31 LYS HA 1 32 PRO HD2 . . 3.130 2.241 2.238 2.245 . 0 0 "[ . 1 . 2]" 1
329 1 31 LYS HA 1 32 PRO QD . . 2.710 2.004 2.002 2.007 . 0 0 "[ . 1 . 2]" 1
330 1 31 LYS HA 1 32 PRO HD3 . . 3.130 2.259 2.257 2.260 . 0 0 "[ . 1 . 2]" 1
331 1 31 LYS HA 1 32 PRO QG . . 4.410 3.907 3.905 3.910 . 0 0 "[ . 1 . 2]" 1
332 1 31 LYS HB2 1 31 LYS QE . . 4.240 3.170 2.714 4.159 . 0 0 "[ . 1 . 2]" 1
333 1 31 LYS HB2 1 32 PRO QD . . 4.290 3.282 3.266 3.293 . 0 0 "[ . 1 . 2]" 1
334 1 31 LYS QE 1 31 LYS HG2 . . 3.590 2.976 2.074 3.194 . 0 0 "[ . 1 . 2]" 1
335 1 31 LYS HE2 1 31 LYS HG3 . . 4.080 2.589 2.275 3.593 . 0 0 "[ . 1 . 2]" 1
336 1 31 LYS HE3 1 31 LYS HG3 . . 4.080 2.495 2.091 3.139 . 0 0 "[ . 1 . 2]" 1
337 1 31 LYS HG2 1 32 PRO QD . . 3.560 2.069 1.997 2.137 . 0 0 "[ . 1 . 2]" 1
338 1 31 LYS HG2 1 32 PRO QG . . 4.210 3.053 3.006 3.102 . 0 0 "[ . 1 . 2]" 1
339 1 31 LYS HG3 1 32 PRO HD2 . . 4.230 2.059 1.998 2.129 . 0 0 "[ . 1 . 2]" 1
340 1 31 LYS HG3 1 32 PRO QD . . 3.460 2.049 1.990 2.118 . 0 0 "[ . 1 . 2]" 1
341 1 31 LYS HG3 1 32 PRO HD3 . . 4.230 3.721 3.663 3.788 . 0 0 "[ . 1 . 2]" 1
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