NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628733 |
5xol   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xol
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 352
_Distance_constraint_stats_list.Viol_count 2861
_Distance_constraint_stats_list.Viol_total 7843.186
_Distance_constraint_stats_list.Viol_max 0.714
_Distance_constraint_stats_list.Viol_rms 0.0916
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0557
_Distance_constraint_stats_list.Viol_average_violations_only 0.1371
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 1.018 0.057 9 0 "[ . 1 . 2]"
1 3 LYS 2.355 0.153 13 0 "[ . 1 . 2]"
1 4 LYS 16.977 0.415 20 0 "[ . 1 . 2]"
1 5 PRO 10.607 0.215 11 0 "[ . 1 . 2]"
1 6 VAL 14.917 0.377 9 0 "[ . 1 . 2]"
1 7 PRO 1.483 0.088 8 0 "[ . 1 . 2]"
1 8 ILE 17.849 0.374 16 0 "[ . 1 . 2]"
1 9 ILE 32.649 0.296 12 0 "[ . 1 . 2]"
1 10 TYR 60.238 0.396 6 0 "[ . 1 . 2]"
1 11 CYS 13.342 0.219 3 0 "[ . 1 . 2]"
1 12 ASN 23.140 0.714 18 1 "[ . 1 . + 2]"
1 13 ALA 11.182 0.223 19 0 "[ . 1 . 2]"
1 14 ALA 10.143 0.313 18 0 "[ . 1 . 2]"
1 15 THR 19.282 0.714 18 1 "[ . 1 . + 2]"
1 16 GLY 0.001 0.001 18 0 "[ . 1 . 2]"
1 17 LYS 7.255 0.261 8 0 "[ . 1 . 2]"
1 18 CYS 32.291 0.550 9 13 "[*** *** +* * .*-* *]"
1 19 GLN 40.500 0.550 9 13 "[*** *** +* * .*-* *]"
1 20 ARG 18.633 0.377 9 0 "[ . 1 . 2]"
1 21 MET 14.445 0.374 16 0 "[ . 1 . 2]"
2 2 SER 0.970 0.052 7 0 "[ . 1 . 2]"
2 3 LYS 2.903 0.309 15 0 "[ . 1 . 2]"
2 4 LYS 18.989 0.415 19 0 "[ . 1 . 2]"
2 5 PRO 10.735 0.215 3 0 "[ . 1 . 2]"
2 6 VAL 15.054 0.490 16 0 "[ . 1 . 2]"
2 7 PRO 1.501 0.077 8 0 "[ . 1 . 2]"
2 8 ILE 17.466 0.361 9 0 "[ . 1 . 2]"
2 9 ILE 31.990 0.311 18 0 "[ . 1 . 2]"
2 10 TYR 58.944 0.391 2 0 "[ . 1 . 2]"
2 11 CYS 13.355 0.285 16 0 "[ . 1 . 2]"
2 12 ASN 22.879 0.265 10 0 "[ . 1 . 2]"
2 13 ALA 11.222 0.227 19 0 "[ . 1 . 2]"
2 14 ALA 9.945 0.253 4 0 "[ . 1 . 2]"
2 15 THR 18.533 0.253 4 0 "[ . 1 . 2]"
2 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 LYS 7.963 0.228 16 0 "[ . 1 . 2]"
2 18 CYS 32.186 0.547 20 12 "[*** * *1****- * +]"
2 19 GLN 39.599 0.547 20 12 "[*** * *1****- * +]"
2 20 ARG 18.470 0.490 16 0 "[ . 1 . 2]"
2 21 MET 14.910 0.361 9 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 SER HA 1 3 LYS H . . 3.500 3.551 3.547 3.557 0.057 9 0 "[ . 1 . 2]" 1
2 1 3 LYS H 1 3 LYS HA . . 3.100 2.924 2.923 2.928 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS H 1 3 LYS QB . . 3.900 2.997 2.677 3.218 . 0 0 "[ . 1 . 2]" 1
4 1 3 LYS H 1 3 LYS QD . . 3.500 2.948 1.988 3.528 0.028 12 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 3 LYS QG . . 3.400 2.765 2.089 3.406 0.006 10 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 4 LYS H . . 4.100 4.162 4.153 4.253 0.153 13 0 "[ . 1 . 2]" 1
7 1 3 LYS HA 1 4 LYS H . . 3.400 2.143 2.141 2.166 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 4 LYS HA . . 3.100 2.912 2.904 2.914 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS H 1 4 LYS QB . . 2.800 2.992 2.916 3.215 0.415 20 0 "[ . 1 . 2]" 1
10 1 4 LYS H 1 4 LYS QD . . 2.700 2.295 2.180 2.438 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS H 1 4 LYS QG . . 3.300 3.215 2.702 3.392 0.092 2 0 "[ . 1 . 2]" 1
12 1 4 LYS H 1 5 PRO QB . . 4.400 4.602 4.566 4.615 0.215 11 0 "[ . 1 . 2]" 1
13 1 4 LYS H 1 5 PRO QD . . 3.400 2.641 2.600 2.656 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS H 1 5 PRO QG . . 4.400 4.592 4.554 4.606 0.206 11 0 "[ . 1 . 2]" 1
15 1 4 LYS QD 1 5 PRO QD . . 4.200 4.306 4.297 4.316 0.116 13 0 "[ . 1 . 2]" 1
16 1 4 LYS QG 1 5 PRO QD . . 4.100 4.110 4.070 4.225 0.125 13 0 "[ . 1 . 2]" 1
17 1 5 PRO HA 1 5 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
18 1 5 PRO QB 1 6 VAL H . . 3.100 2.871 2.845 2.927 . 0 0 "[ . 1 . 2]" 1
19 1 5 PRO QD 1 6 VAL QG . . 3.900 3.662 3.482 3.850 . 0 0 "[ . 1 . 2]" 1
20 1 6 VAL H 1 6 VAL HA . . 2.900 2.948 2.945 2.950 0.050 10 0 "[ . 1 . 2]" 1
21 1 6 VAL H 1 6 VAL HB . . 2.900 2.911 2.899 2.927 0.027 2 0 "[ . 1 . 2]" 1
22 1 6 VAL H 1 6 VAL QG . . 2.600 2.157 2.004 2.306 . 0 0 "[ . 1 . 2]" 1
23 1 6 VAL H 1 7 PRO QD . . 4.200 4.218 4.212 4.230 0.030 7 0 "[ . 1 . 2]" 1
24 1 6 VAL QG 1 7 PRO QD . . 3.100 1.886 1.866 1.906 . 0 0 "[ . 1 . 2]" 1
25 1 6 VAL QG 1 9 ILE H . . 4.000 4.193 4.100 4.267 0.267 4 0 "[ . 1 . 2]" 1
26 1 6 VAL QG 1 10 TYR H . . 4.900 5.033 4.950 5.091 0.191 4 0 "[ . 1 . 2]" 1
27 1 6 VAL QG 1 20 ARG HE . . 3.800 4.142 4.116 4.177 0.377 9 0 "[ . 1 . 2]" 1
28 1 7 PRO HA 1 7 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
29 1 7 PRO QB 1 7 PRO QD . . 3.500 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
30 1 7 PRO QB 1 8 ILE H . . 3.300 3.351 3.312 3.388 0.088 8 0 "[ . 1 . 2]" 1
31 1 7 PRO QD 1 8 ILE H . . 4.000 2.628 2.617 2.642 . 0 0 "[ . 1 . 2]" 1
32 1 7 PRO QD 1 8 ILE MD . . 3.800 3.759 3.691 3.840 0.040 1 0 "[ . 1 . 2]" 1
33 1 7 PRO QG 1 8 ILE H . . 3.300 2.573 2.512 2.633 . 0 0 "[ . 1 . 2]" 1
34 1 8 ILE H 1 8 ILE HA . . 3.000 2.940 2.935 2.945 . 0 0 "[ . 1 . 2]" 1
35 1 8 ILE H 1 8 ILE HB . . 3.800 3.737 3.719 3.761 . 0 0 "[ . 1 . 2]" 1
36 1 8 ILE H 1 8 ILE MD . . 3.000 3.223 3.179 3.303 0.303 1 0 "[ . 1 . 2]" 1
37 1 8 ILE H 1 8 ILE QG . . 3.200 2.483 2.324 2.600 . 0 0 "[ . 1 . 2]" 1
38 1 8 ILE H 1 9 ILE H . . 4.400 4.493 4.437 4.529 0.129 8 0 "[ . 1 . 2]" 1
39 1 8 ILE HA 1 9 ILE H . . 3.500 2.195 2.150 2.237 . 0 0 "[ . 1 . 2]" 1
40 1 8 ILE MD 1 21 MET H . . 4.400 4.732 4.674 4.774 0.374 16 0 "[ . 1 . 2]" 1
41 1 8 ILE QG 1 21 MET H . . 3.500 3.623 3.520 3.759 0.259 8 0 "[ . 1 . 2]" 1
42 1 8 ILE MG 1 9 ILE H . . 4.100 4.165 4.145 4.189 0.089 1 0 "[ . 1 . 2]" 1
43 1 9 ILE H 1 9 ILE HB . . 3.900 3.899 3.885 3.909 0.009 5 0 "[ . 1 . 2]" 1
44 1 9 ILE H 1 9 ILE QG . . 3.500 2.960 2.917 3.026 . 0 0 "[ . 1 . 2]" 1
45 1 9 ILE H 1 9 ILE MG . . 3.400 2.428 2.354 2.497 . 0 0 "[ . 1 . 2]" 1
46 1 9 ILE H 1 10 TYR H . . 4.200 4.425 4.419 4.431 0.231 19 0 "[ . 1 . 2]" 1
47 1 9 ILE H 1 10 TYR HA . . 5.100 4.789 4.776 4.804 . 0 0 "[ . 1 . 2]" 1
48 1 9 ILE HA 1 10 TYR H . . 2.500 2.503 2.475 2.527 0.027 18 0 "[ . 1 . 2]" 1
49 1 9 ILE HA 1 10 TYR QD . . 4.200 3.950 3.855 4.026 . 0 0 "[ . 1 . 2]" 1
50 1 9 ILE HB 1 10 TYR QD . . 3.800 3.925 3.876 4.002 0.202 19 0 "[ . 1 . 2]" 1
51 1 9 ILE HB 1 10 TYR QE . . 4.700 4.696 4.638 4.772 0.072 12 0 "[ . 1 . 2]" 1
52 1 9 ILE HB 1 19 GLN H . . 4.900 4.552 4.495 4.604 . 0 0 "[ . 1 . 2]" 1
53 1 9 ILE MD 1 10 TYR H . . 2.500 2.572 2.523 2.626 0.126 5 0 "[ . 1 . 2]" 1
54 1 9 ILE MD 1 10 TYR QD . . 3.100 3.232 3.204 3.264 0.164 18 0 "[ . 1 . 2]" 1
55 1 9 ILE MD 1 10 TYR QE . . 4.400 4.609 4.589 4.632 0.232 19 0 "[ . 1 . 2]" 1
56 1 9 ILE MD 1 19 GLN H . . 3.100 2.794 2.746 2.831 . 0 0 "[ . 1 . 2]" 1
57 1 9 ILE MD 1 20 ARG HE . . 3.600 3.713 3.650 3.807 0.207 9 0 "[ . 1 . 2]" 1
58 1 9 ILE QG 1 10 TYR H . . 3.500 2.588 2.564 2.608 . 0 0 "[ . 1 . 2]" 1
59 1 9 ILE QG 1 10 TYR QD . . 3.900 4.006 3.970 4.035 0.135 18 0 "[ . 1 . 2]" 1
60 1 9 ILE QG 1 19 GLN H . . 4.300 4.563 4.522 4.596 0.296 12 0 "[ . 1 . 2]" 1
61 1 10 TYR H 1 10 TYR QB . . 3.100 3.202 3.189 3.219 0.119 19 0 "[ . 1 . 2]" 1
62 1 10 TYR H 1 10 TYR QD . . 3.200 1.812 1.738 1.869 . 0 0 "[ . 1 . 2]" 1
63 1 10 TYR H 1 10 TYR QE . . 3.500 3.548 3.524 3.566 0.066 18 0 "[ . 1 . 2]" 1
64 1 10 TYR H 1 11 CYS H . . 3.600 3.334 3.305 3.359 . 0 0 "[ . 1 . 2]" 1
65 1 10 TYR H 1 11 CYS QB . . 4.200 3.959 3.843 4.036 . 0 0 "[ . 1 . 2]" 1
66 1 10 TYR H 1 18 CYS HA . . 5.100 5.114 5.045 5.180 0.080 9 0 "[ . 1 . 2]" 1
67 1 10 TYR H 1 19 GLN H . . 3.400 3.381 3.310 3.431 0.031 9 0 "[ . 1 . 2]" 1
68 1 10 TYR H 1 19 GLN QE . . 5.000 4.735 4.077 5.160 0.160 19 0 "[ . 1 . 2]" 1
69 1 10 TYR H 1 19 GLN QG . . 4.400 4.390 4.201 4.443 0.043 7 0 "[ . 1 . 2]" 1
70 1 10 TYR HA 1 10 TYR QD . . 3.400 3.483 3.466 3.497 0.097 10 0 "[ . 1 . 2]" 1
71 1 10 TYR HA 1 10 TYR QE . . 5.400 5.550 5.545 5.554 0.154 10 0 "[ . 1 . 2]" 1
72 1 10 TYR QB 1 10 TYR QD . . 2.500 2.274 2.265 2.285 . 0 0 "[ . 1 . 2]" 1
73 1 10 TYR QB 1 10 TYR QE . . 3.900 3.978 3.977 3.980 0.080 12 0 "[ . 1 . 2]" 1
74 1 10 TYR QD 1 11 CYS H . . 3.700 3.872 3.849 3.896 0.196 11 0 "[ . 1 . 2]" 1
75 1 10 TYR QD 1 11 CYS QB . . 4.000 3.947 3.755 4.081 0.081 19 0 "[ . 1 . 2]" 1
76 1 10 TYR QD 1 18 CYS H . . 5.100 5.248 5.192 5.334 0.234 8 0 "[ . 1 . 2]" 1
77 1 10 TYR QD 1 18 CYS HA . . 4.000 3.851 3.800 3.891 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR QD 1 19 GLN H . . 3.900 2.329 2.282 2.371 . 0 0 "[ . 1 . 2]" 1
79 1 10 TYR QD 1 19 GLN HA . . 4.000 4.194 4.144 4.239 0.239 4 0 "[ . 1 . 2]" 1
80 1 10 TYR QD 1 19 GLN QB . . 4.300 4.254 4.096 4.516 0.216 12 0 "[ . 1 . 2]" 1
81 1 10 TYR QD 1 19 GLN QE . . 3.600 3.636 2.477 3.996 0.396 6 0 "[ . 1 . 2]" 1
82 1 10 TYR QD 1 19 GLN QG . . 3.400 3.035 2.895 3.388 . 0 0 "[ . 1 . 2]" 1
83 1 10 TYR QD 1 21 MET QG . . 3.800 3.741 3.366 3.837 0.037 9 0 "[ . 1 . 2]" 1
84 1 10 TYR QE 1 18 CYS H . . 5.000 5.188 5.127 5.242 0.242 16 0 "[ . 1 . 2]" 1
85 1 10 TYR QE 1 18 CYS HA . . 4.900 5.022 4.950 5.091 0.191 18 0 "[ . 1 . 2]" 1
86 1 10 TYR QE 1 19 GLN H . . 4.000 3.459 3.363 3.535 . 0 0 "[ . 1 . 2]" 1
87 1 10 TYR QE 1 19 GLN HA . . 4.300 4.146 4.014 4.357 0.057 19 0 "[ . 1 . 2]" 1
88 1 10 TYR QE 1 19 GLN QB . . 3.500 2.985 2.662 3.576 0.076 14 0 "[ . 1 . 2]" 1
89 1 10 TYR QE 1 19 GLN QG . . 3.700 1.722 1.436 1.866 . 0 0 "[ . 1 . 2]" 1
90 1 10 TYR QE 1 20 ARG HE . . 4.300 4.514 4.490 4.544 0.244 12 0 "[ . 1 . 2]" 1
91 1 10 TYR QE 1 21 MET QG . . 4.100 2.678 2.068 3.796 . 0 0 "[ . 1 . 2]" 1
92 1 11 CYS H 1 11 CYS HA . . 2.900 2.946 2.942 2.948 0.048 20 0 "[ . 1 . 2]" 1
93 1 11 CYS H 1 11 CYS QB . . 3.100 2.415 2.362 2.493 . 0 0 "[ . 1 . 2]" 1
94 1 11 CYS H 1 18 CYS HA . . 4.400 4.511 4.485 4.542 0.142 9 0 "[ . 1 . 2]" 1
95 1 11 CYS HA 1 18 CYS H . . 4.500 4.619 4.586 4.658 0.158 5 0 "[ . 1 . 2]" 1
96 1 11 CYS HA 1 19 GLN H . . 3.700 2.586 2.550 2.617 . 0 0 "[ . 1 . 2]" 1
97 1 11 CYS QB 1 18 CYS H . . 5.100 5.295 5.168 5.319 0.219 3 0 "[ . 1 . 2]" 1
98 1 11 CYS QB 1 19 GLN H . . 3.800 2.408 2.091 2.622 . 0 0 "[ . 1 . 2]" 1
99 1 12 ASN H 1 12 ASN HA . . 3.000 2.925 2.920 2.932 . 0 0 "[ . 1 . 2]" 1
100 1 12 ASN H 1 12 ASN QB . . 2.900 2.263 2.231 2.624 . 0 0 "[ . 1 . 2]" 1
101 1 12 ASN H 1 12 ASN QD . . 3.500 3.746 3.723 3.792 0.292 18 0 "[ . 1 . 2]" 1
102 1 12 ASN H 1 13 ALA H . . 4.500 4.535 4.448 4.548 0.048 8 0 "[ . 1 . 2]" 1
103 1 12 ASN H 1 13 ALA HA . . 5.600 5.702 5.687 5.718 0.118 18 0 "[ . 1 . 2]" 1
104 1 12 ASN H 1 15 THR MG . . 3.700 3.127 3.003 3.210 . 0 0 "[ . 1 . 2]" 1
105 1 12 ASN H 1 17 LYS QD . . 3.800 3.457 3.131 3.854 0.054 8 0 "[ . 1 . 2]" 1
106 1 12 ASN H 1 17 LYS QG . . 3.700 3.821 3.700 3.961 0.261 8 0 "[ . 1 . 2]" 1
107 1 12 ASN H 1 18 CYS HA . . 3.200 3.100 2.973 3.271 0.071 18 0 "[ . 1 . 2]" 1
108 1 12 ASN H 1 18 CYS QB . . 3.300 3.104 2.864 3.302 0.002 18 0 "[ . 1 . 2]" 1
109 1 12 ASN H 1 19 GLN H . . 4.500 4.611 4.535 4.716 0.216 18 0 "[ . 1 . 2]" 1
110 1 12 ASN HA 1 12 ASN QD . . 3.500 3.682 3.577 3.738 0.238 5 0 "[ . 1 . 2]" 1
111 1 12 ASN HA 1 13 ALA H . . 2.600 2.482 2.466 2.642 0.042 18 0 "[ . 1 . 2]" 1
112 1 12 ASN QB 1 13 ALA H . . 3.500 3.132 2.129 3.195 . 0 0 "[ . 1 . 2]" 1
113 1 12 ASN QB 1 15 THR H . . 5.200 5.347 5.303 5.914 0.714 18 1 "[ . 1 . + 2]" 1
114 1 12 ASN QD 1 13 ALA H . . 3.700 2.569 1.897 2.687 . 0 0 "[ . 1 . 2]" 1
115 1 12 ASN QD 1 14 ALA H . . 4.100 4.299 4.267 4.350 0.250 15 0 "[ . 1 . 2]" 1
116 1 13 ALA H 1 13 ALA HA . . 2.900 2.697 2.694 2.700 . 0 0 "[ . 1 . 2]" 1
117 1 13 ALA H 1 13 ALA MB . . 2.500 2.187 2.052 2.255 . 0 0 "[ . 1 . 2]" 1
118 1 13 ALA H 1 14 ALA H . . 4.600 4.623 4.613 4.636 0.036 18 0 "[ . 1 . 2]" 1
119 1 13 ALA H 1 15 THR HB . . 5.000 5.193 5.159 5.223 0.223 18 0 "[ . 1 . 2]" 1
120 1 13 ALA H 1 15 THR MG . . 4.000 4.201 4.152 4.223 0.223 19 0 "[ . 1 . 2]" 1
121 1 13 ALA HA 1 14 ALA H . . 3.100 2.542 2.489 2.573 . 0 0 "[ . 1 . 2]" 1
122 1 14 ALA H 1 14 ALA HA . . 2.800 2.731 2.724 2.758 . 0 0 "[ . 1 . 2]" 1
123 1 14 ALA H 1 14 ALA MB . . 2.500 2.242 2.233 2.244 . 0 0 "[ . 1 . 2]" 1
124 1 14 ALA H 1 15 THR H . . 4.200 4.202 4.166 4.212 0.012 15 0 "[ . 1 . 2]" 1
125 1 14 ALA H 1 15 THR MG . . 4.600 4.836 4.777 4.913 0.313 18 0 "[ . 1 . 2]" 1
126 1 14 ALA HA 1 15 THR H . . 3.200 2.229 2.224 2.251 . 0 0 "[ . 1 . 2]" 1
127 1 14 ALA MB 1 15 THR H . . 3.500 3.547 3.540 3.575 0.075 18 0 "[ . 1 . 2]" 1
128 1 15 THR H 1 15 THR HA . . 2.800 2.937 2.935 2.946 0.146 18 0 "[ . 1 . 2]" 1
129 1 15 THR H 1 15 THR MG . . 2.600 2.101 2.020 2.313 . 0 0 "[ . 1 . 2]" 1
130 1 15 THR H 1 16 GLY H . . 4.500 4.335 4.329 4.339 . 0 0 "[ . 1 . 2]" 1
131 1 15 THR H 1 16 GLY QA . . 4.800 4.703 4.681 4.801 0.001 18 0 "[ . 1 . 2]" 1
132 1 15 THR HB 1 16 GLY H . . 3.600 3.401 3.384 3.415 . 0 0 "[ . 1 . 2]" 1
133 1 15 THR MG 1 16 GLY H . . 4.000 2.866 2.822 2.960 . 0 0 "[ . 1 . 2]" 1
134 1 15 THR MG 1 17 LYS H . . 3.300 1.802 1.750 1.836 . 0 0 "[ . 1 . 2]" 1
135 1 16 GLY H 1 16 GLY QA . . 2.700 2.258 2.238 2.265 . 0 0 "[ . 1 . 2]" 1
136 1 16 GLY H 1 17 LYS H . . 3.100 2.739 2.458 2.857 . 0 0 "[ . 1 . 2]" 1
137 1 16 GLY QA 1 17 LYS H . . 3.200 2.858 2.827 2.919 . 0 0 "[ . 1 . 2]" 1
138 1 17 LYS H 1 17 LYS HA . . 3.000 2.862 2.838 2.938 . 0 0 "[ . 1 . 2]" 1
139 1 17 LYS H 1 17 LYS QB . . 3.200 2.981 2.677 3.055 . 0 0 "[ . 1 . 2]" 1
140 1 17 LYS H 1 17 LYS QD . . 3.000 2.603 1.887 3.009 0.009 17 0 "[ . 1 . 2]" 1
141 1 17 LYS H 1 17 LYS QG . . 3.900 3.707 3.479 3.859 . 0 0 "[ . 1 . 2]" 1
142 1 17 LYS H 1 18 CYS H . . 4.400 4.136 4.075 4.299 . 0 0 "[ . 1 . 2]" 1
143 1 17 LYS H 1 18 CYS QB . . 4.700 3.929 3.848 4.197 . 0 0 "[ . 1 . 2]" 1
144 1 17 LYS HA 1 18 CYS H . . 2.500 2.168 2.162 2.176 . 0 0 "[ . 1 . 2]" 1
145 1 17 LYS QB 1 18 CYS H . . 3.200 3.285 3.159 3.391 0.191 20 0 "[ . 1 . 2]" 1
146 1 17 LYS QD 1 18 CYS H . . 4.400 4.517 4.482 4.561 0.161 16 0 "[ . 1 . 2]" 1
147 1 17 LYS QG 1 18 CYS H . . 3.400 3.307 3.066 3.560 0.160 5 0 "[ . 1 . 2]" 1
148 1 18 CYS H 1 18 CYS QB . . 2.900 2.881 2.864 2.895 . 0 0 "[ . 1 . 2]" 1
149 1 18 CYS H 1 19 GLN H . . 4.100 3.857 3.763 3.926 . 0 0 "[ . 1 . 2]" 1
150 1 18 CYS H 1 19 GLN QB . . 3.700 4.105 3.805 4.250 0.550 9 13 "[*** *** +* * .*-* *]" 1
151 1 18 CYS H 1 19 GLN QG . . 3.900 3.151 2.634 4.129 0.229 8 0 "[ . 1 . 2]" 1
152 1 18 CYS HA 1 19 GLN H . . 2.800 2.142 2.139 2.147 . 0 0 "[ . 1 . 2]" 1
153 1 19 GLN H 1 19 GLN HA . . 3.100 2.737 2.729 2.742 . 0 0 "[ . 1 . 2]" 1
154 1 19 GLN H 1 19 GLN QB . . 3.200 3.450 3.367 3.488 0.288 18 0 "[ . 1 . 2]" 1
155 1 19 GLN H 1 19 GLN QG . . 3.300 2.850 2.659 3.311 0.011 4 0 "[ . 1 . 2]" 1
156 1 19 GLN H 1 20 ARG H . . 4.300 4.240 4.149 4.294 . 0 0 "[ . 1 . 2]" 1
157 1 19 GLN HA 1 19 GLN QE . . 3.800 4.079 4.016 4.111 0.311 11 0 "[ . 1 . 2]" 1
158 1 19 GLN HA 1 20 ARG HE . . 3.900 3.042 2.955 3.133 . 0 0 "[ . 1 . 2]" 1
159 1 19 GLN QB 1 19 GLN QE . . 3.500 2.298 1.825 3.345 . 0 0 "[ . 1 . 2]" 1
160 1 19 GLN QB 1 20 ARG H . . 2.900 1.576 1.469 1.805 . 0 0 "[ . 1 . 2]" 1
161 1 19 GLN QB 1 20 ARG HE . . 3.900 2.756 2.448 2.937 . 0 0 "[ . 1 . 2]" 1
162 1 19 GLN QE 1 19 GLN QG . . 3.000 2.436 2.142 2.576 . 0 0 "[ . 1 . 2]" 1
163 1 19 GLN QE 1 20 ARG H . . 4.100 2.695 1.894 4.319 0.219 11 0 "[ . 1 . 2]" 1
164 1 19 GLN QG 1 20 ARG H . . 3.300 2.880 1.997 3.380 0.080 20 0 "[ . 1 . 2]" 1
165 1 20 ARG H 1 20 ARG QB . . 3.400 2.881 2.792 2.916 . 0 0 "[ . 1 . 2]" 1
166 1 20 ARG H 1 20 ARG QD . . 3.500 2.081 2.046 2.118 . 0 0 "[ . 1 . 2]" 1
167 1 20 ARG H 1 20 ARG HE . . 4.100 1.991 1.869 2.066 . 0 0 "[ . 1 . 2]" 1
168 1 20 ARG H 1 20 ARG QG . . 3.800 3.455 3.406 3.491 . 0 0 "[ . 1 . 2]" 1
169 1 20 ARG QB 1 20 ARG HE . . 3.700 1.878 1.854 1.896 . 0 0 "[ . 1 . 2]" 1
170 1 20 ARG QB 1 21 MET H . . 3.300 2.357 2.331 2.397 . 0 0 "[ . 1 . 2]" 1
171 1 20 ARG QD 1 21 MET H . . 3.700 3.912 3.879 3.979 0.279 13 0 "[ . 1 . 2]" 1
172 1 20 ARG HE 1 20 ARG QG . . 3.500 2.853 2.831 2.891 . 0 0 "[ . 1 . 2]" 1
173 1 20 ARG QG 1 21 MET H . . 3.900 2.690 2.637 2.779 . 0 0 "[ . 1 . 2]" 1
174 1 21 MET H 1 21 MET HA . . 3.100 2.873 2.838 2.932 . 0 0 "[ . 1 . 2]" 1
175 1 21 MET H 1 21 MET QB . . 2.900 2.333 2.067 3.048 0.148 3 0 "[ . 1 . 2]" 1
176 1 21 MET H 1 21 MET QG . . 3.200 3.021 2.026 3.279 0.079 15 0 "[ . 1 . 2]" 1
177 2 2 SER HA 2 3 LYS H . . 3.500 3.549 3.547 3.552 0.052 7 0 "[ . 1 . 2]" 1
178 2 3 LYS H 2 3 LYS HA . . 3.100 2.924 2.923 2.925 . 0 0 "[ . 1 . 2]" 1
179 2 3 LYS H 2 3 LYS QB . . 3.900 3.048 2.802 3.206 . 0 0 "[ . 1 . 2]" 1
180 2 3 LYS H 2 3 LYS QD . . 3.500 2.962 2.394 3.528 0.028 11 0 "[ . 1 . 2]" 1
181 2 3 LYS H 2 3 LYS QG . . 3.400 2.613 2.085 3.402 0.002 15 0 "[ . 1 . 2]" 1
182 2 3 LYS H 2 4 LYS H . . 4.100 4.194 4.153 4.409 0.309 15 0 "[ . 1 . 2]" 1
183 2 3 LYS HA 2 4 LYS H . . 3.400 2.200 2.141 2.528 . 0 0 "[ . 1 . 2]" 1
184 2 4 LYS H 2 4 LYS HA . . 3.100 2.909 2.904 2.914 . 0 0 "[ . 1 . 2]" 1
185 2 4 LYS H 2 4 LYS QB . . 2.800 3.080 2.915 3.215 0.415 19 0 "[ . 1 . 2]" 1
186 2 4 LYS H 2 4 LYS QD . . 2.700 2.268 2.178 2.438 . 0 0 "[ . 1 . 2]" 1
187 2 4 LYS H 2 4 LYS QG . . 3.300 3.011 2.699 3.390 0.090 8 0 "[ . 1 . 2]" 1
188 2 4 LYS H 2 5 PRO QB . . 4.400 4.588 4.564 4.615 0.215 3 0 "[ . 1 . 2]" 1
189 2 4 LYS H 2 5 PRO QD . . 3.400 2.625 2.598 2.655 . 0 0 "[ . 1 . 2]" 1
190 2 4 LYS H 2 5 PRO QG . . 4.400 4.577 4.551 4.605 0.205 3 0 "[ . 1 . 2]" 1
191 2 4 LYS QD 2 5 PRO QD . . 4.200 4.304 4.293 4.317 0.117 10 0 "[ . 1 . 2]" 1
192 2 4 LYS QG 2 5 PRO QD . . 4.100 4.155 4.070 4.226 0.126 2 0 "[ . 1 . 2]" 1
193 2 5 PRO HA 2 5 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
194 2 5 PRO QB 2 6 VAL H . . 3.100 2.949 2.861 3.105 0.005 19 0 "[ . 1 . 2]" 1
195 2 5 PRO QD 2 6 VAL QG . . 3.900 3.588 3.467 3.730 . 0 0 "[ . 1 . 2]" 1
196 2 6 VAL H 2 6 VAL HA . . 2.900 2.948 2.945 2.950 0.050 12 0 "[ . 1 . 2]" 1
197 2 6 VAL H 2 6 VAL HB . . 2.900 2.898 2.874 2.919 0.019 16 0 "[ . 1 . 2]" 1
198 2 6 VAL H 2 6 VAL QG . . 2.600 2.150 2.024 2.315 . 0 0 "[ . 1 . 2]" 1
199 2 6 VAL H 2 7 PRO QD . . 4.200 4.223 4.214 4.257 0.057 16 0 "[ . 1 . 2]" 1
200 2 6 VAL QG 2 7 PRO QD . . 3.100 1.889 1.857 1.913 . 0 0 "[ . 1 . 2]" 1
201 2 6 VAL QG 2 9 ILE H . . 4.000 4.195 4.064 4.267 0.267 4 0 "[ . 1 . 2]" 1
202 2 6 VAL QG 2 10 TYR H . . 4.900 5.024 4.724 5.100 0.200 6 0 "[ . 1 . 2]" 1
203 2 6 VAL QG 2 20 ARG HE . . 3.800 4.150 4.069 4.290 0.490 16 0 "[ . 1 . 2]" 1
204 2 7 PRO HA 2 7 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
205 2 7 PRO QB 2 7 PRO QD . . 3.500 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
206 2 7 PRO QB 2 8 ILE H . . 3.300 3.344 3.184 3.377 0.077 8 0 "[ . 1 . 2]" 1
207 2 7 PRO QD 2 8 ILE H . . 4.000 2.627 2.602 2.637 . 0 0 "[ . 1 . 2]" 1
208 2 7 PRO QD 2 8 ILE MD . . 3.800 3.708 2.721 3.824 0.024 19 0 "[ . 1 . 2]" 1
209 2 7 PRO QG 2 8 ILE H . . 3.300 2.563 2.324 2.615 . 0 0 "[ . 1 . 2]" 1
210 2 8 ILE H 2 8 ILE HA . . 3.000 2.939 2.933 2.946 . 0 0 "[ . 1 . 2]" 1
211 2 8 ILE H 2 8 ILE HB . . 3.800 3.737 3.714 3.773 . 0 0 "[ . 1 . 2]" 1
212 2 8 ILE H 2 8 ILE MD . . 3.000 3.157 1.902 3.275 0.275 19 0 "[ . 1 . 2]" 1
213 2 8 ILE H 2 8 ILE QG . . 3.200 2.502 2.249 2.871 . 0 0 "[ . 1 . 2]" 1
214 2 8 ILE H 2 9 ILE H . . 4.400 4.494 4.413 4.526 0.126 4 0 "[ . 1 . 2]" 1
215 2 8 ILE HA 2 9 ILE H . . 3.500 2.204 2.146 2.393 . 0 0 "[ . 1 . 2]" 1
216 2 8 ILE MD 2 21 MET H . . 4.400 4.720 4.550 4.761 0.361 9 0 "[ . 1 . 2]" 1
217 2 8 ILE QG 2 21 MET H . . 3.500 3.631 3.532 3.741 0.241 10 0 "[ . 1 . 2]" 1
218 2 8 ILE MG 2 9 ILE H . . 4.100 4.154 3.893 4.195 0.095 15 0 "[ . 1 . 2]" 1
219 2 9 ILE H 2 9 ILE HB . . 3.900 3.897 3.851 3.910 0.010 14 0 "[ . 1 . 2]" 1
220 2 9 ILE H 2 9 ILE QG . . 3.500 2.967 2.912 3.029 . 0 0 "[ . 1 . 2]" 1
221 2 9 ILE H 2 9 ILE MG . . 3.400 2.426 2.332 2.508 . 0 0 "[ . 1 . 2]" 1
222 2 9 ILE H 2 10 TYR H . . 4.200 4.426 4.419 4.447 0.247 16 0 "[ . 1 . 2]" 1
223 2 9 ILE H 2 10 TYR HA . . 5.100 4.791 4.775 4.847 . 0 0 "[ . 1 . 2]" 1
224 2 9 ILE HA 2 10 TYR H . . 2.500 2.500 2.474 2.522 0.022 14 0 "[ . 1 . 2]" 1
225 2 9 ILE HA 2 10 TYR QD . . 4.200 3.942 3.841 4.033 . 0 0 "[ . 1 . 2]" 1
226 2 9 ILE HB 2 10 TYR QD . . 3.800 3.930 3.868 4.004 0.204 19 0 "[ . 1 . 2]" 1
227 2 9 ILE HB 2 10 TYR QE . . 4.700 4.712 4.631 4.872 0.172 16 0 "[ . 1 . 2]" 1
228 2 9 ILE HB 2 19 GLN H . . 4.900 4.548 4.462 4.623 . 0 0 "[ . 1 . 2]" 1
229 2 9 ILE MD 2 10 TYR H . . 2.500 2.564 2.506 2.631 0.131 9 0 "[ . 1 . 2]" 1
230 2 9 ILE MD 2 10 TYR QD . . 3.100 3.219 3.088 3.260 0.160 20 0 "[ . 1 . 2]" 1
231 2 9 ILE MD 2 10 TYR QE . . 4.400 4.603 4.532 4.625 0.225 17 0 "[ . 1 . 2]" 1
232 2 9 ILE MD 2 19 GLN H . . 3.100 2.794 2.747 2.839 . 0 0 "[ . 1 . 2]" 1
233 2 9 ILE MD 2 20 ARG HE . . 3.600 3.691 3.558 3.743 0.143 19 0 "[ . 1 . 2]" 1
234 2 9 ILE QG 2 10 TYR H . . 3.500 2.587 2.556 2.611 . 0 0 "[ . 1 . 2]" 1
235 2 9 ILE QG 2 10 TYR QD . . 3.900 3.997 3.859 4.031 0.131 9 0 "[ . 1 . 2]" 1
236 2 9 ILE QG 2 19 GLN H . . 4.300 4.565 4.511 4.611 0.311 18 0 "[ . 1 . 2]" 1
237 2 10 TYR H 2 10 TYR QB . . 3.100 3.201 3.159 3.219 0.119 7 0 "[ . 1 . 2]" 1
238 2 10 TYR H 2 10 TYR QD . . 3.200 1.804 1.650 1.867 . 0 0 "[ . 1 . 2]" 1
239 2 10 TYR H 2 10 TYR QE . . 3.500 3.549 3.529 3.574 0.074 16 0 "[ . 1 . 2]" 1
240 2 10 TYR H 2 11 CYS H . . 3.600 3.329 3.305 3.359 . 0 0 "[ . 1 . 2]" 1
241 2 10 TYR H 2 11 CYS QB . . 4.200 3.967 3.878 4.044 . 0 0 "[ . 1 . 2]" 1
242 2 10 TYR H 2 18 CYS HA . . 5.100 5.094 4.879 5.152 0.052 14 0 "[ . 1 . 2]" 1
243 2 10 TYR H 2 19 GLN H . . 3.400 3.370 3.235 3.418 0.018 5 0 "[ . 1 . 2]" 1
244 2 10 TYR H 2 19 GLN QE . . 5.000 4.594 4.070 5.169 0.169 17 0 "[ . 1 . 2]" 1
245 2 10 TYR H 2 19 GLN QG . . 4.400 4.411 4.211 4.450 0.050 15 0 "[ . 1 . 2]" 1
246 2 10 TYR HA 2 10 TYR QD . . 3.400 3.480 3.411 3.494 0.094 9 0 "[ . 1 . 2]" 1
247 2 10 TYR HA 2 10 TYR QE . . 5.400 5.550 5.545 5.554 0.154 12 0 "[ . 1 . 2]" 1
248 2 10 TYR QB 2 10 TYR QD . . 2.500 2.277 2.267 2.327 . 0 0 "[ . 1 . 2]" 1
249 2 10 TYR QB 2 10 TYR QE . . 3.900 3.979 3.977 3.987 0.087 16 0 "[ . 1 . 2]" 1
250 2 10 TYR QD 2 11 CYS H . . 3.700 3.863 3.728 3.883 0.183 2 0 "[ . 1 . 2]" 1
251 2 10 TYR QD 2 11 CYS QB . . 4.000 3.959 3.849 4.085 0.085 8 0 "[ . 1 . 2]" 1
252 2 10 TYR QD 2 18 CYS H . . 5.100 5.250 5.155 5.312 0.212 14 0 "[ . 1 . 2]" 1
253 2 10 TYR QD 2 18 CYS HA . . 4.000 3.831 3.625 3.887 . 0 0 "[ . 1 . 2]" 1
254 2 10 TYR QD 2 19 GLN H . . 3.900 2.318 2.191 2.360 . 0 0 "[ . 1 . 2]" 1
255 2 10 TYR QD 2 19 GLN HA . . 4.000 4.206 4.160 4.264 0.264 16 0 "[ . 1 . 2]" 1
256 2 10 TYR QD 2 19 GLN QB . . 4.300 4.293 4.105 4.631 0.331 16 0 "[ . 1 . 2]" 1
257 2 10 TYR QD 2 19 GLN QE . . 3.600 3.463 2.467 3.991 0.391 2 0 "[ . 1 . 2]" 1
258 2 10 TYR QD 2 19 GLN QG . . 3.400 3.097 2.914 3.470 0.070 16 0 "[ . 1 . 2]" 1
259 2 10 TYR QD 2 21 MET QG . . 3.800 3.694 2.899 3.862 0.062 17 0 "[ . 1 . 2]" 1
260 2 10 TYR QE 2 18 CYS H . . 5.000 5.159 4.592 5.253 0.253 14 0 "[ . 1 . 2]" 1
261 2 10 TYR QE 2 18 CYS HA . . 4.900 4.981 4.399 5.051 0.151 2 0 "[ . 1 . 2]" 1
262 2 10 TYR QE 2 19 GLN H . . 4.000 3.421 2.938 3.496 . 0 0 "[ . 1 . 2]" 1
263 2 10 TYR QE 2 19 GLN HA . . 4.300 4.159 4.028 4.359 0.059 8 0 "[ . 1 . 2]" 1
264 2 10 TYR QE 2 19 GLN QB . . 3.500 3.043 2.686 3.591 0.091 16 0 "[ . 1 . 2]" 1
265 2 10 TYR QE 2 19 GLN QG . . 3.700 1.704 1.439 1.877 . 0 0 "[ . 1 . 2]" 1
266 2 10 TYR QE 2 20 ARG HE . . 4.300 4.528 4.502 4.672 0.372 16 0 "[ . 1 . 2]" 1
267 2 10 TYR QE 2 21 MET QG . . 4.100 2.655 2.019 3.773 . 0 0 "[ . 1 . 2]" 1
268 2 11 CYS H 2 11 CYS HA . . 2.900 2.946 2.940 2.949 0.049 13 0 "[ . 1 . 2]" 1
269 2 11 CYS H 2 11 CYS QB . . 3.100 2.408 2.350 2.458 . 0 0 "[ . 1 . 2]" 1
270 2 11 CYS H 2 18 CYS HA . . 4.400 4.507 4.446 4.543 0.143 12 0 "[ . 1 . 2]" 1
271 2 11 CYS HA 2 18 CYS H . . 4.500 4.618 4.585 4.668 0.168 9 0 "[ . 1 . 2]" 1
272 2 11 CYS HA 2 19 GLN H . . 3.700 2.598 2.552 2.702 . 0 0 "[ . 1 . 2]" 1
273 2 11 CYS QB 2 18 CYS H . . 5.100 5.306 5.253 5.385 0.285 16 0 "[ . 1 . 2]" 1
274 2 11 CYS QB 2 19 GLN H . . 3.800 2.448 2.284 2.781 . 0 0 "[ . 1 . 2]" 1
275 2 12 ASN H 2 12 ASN HA . . 3.000 2.924 2.918 2.933 . 0 0 "[ . 1 . 2]" 1
276 2 12 ASN H 2 12 ASN QB . . 2.900 2.242 2.224 2.269 . 0 0 "[ . 1 . 2]" 1
277 2 12 ASN H 2 12 ASN QD . . 3.500 3.741 3.703 3.765 0.265 10 0 "[ . 1 . 2]" 1
278 2 12 ASN H 2 13 ALA H . . 4.500 4.541 4.525 4.552 0.052 14 0 "[ . 1 . 2]" 1
279 2 12 ASN H 2 13 ALA HA . . 5.600 5.703 5.667 5.724 0.124 6 0 "[ . 1 . 2]" 1
280 2 12 ASN H 2 15 THR MG . . 3.700 3.127 2.989 3.241 . 0 0 "[ . 1 . 2]" 1
281 2 12 ASN H 2 17 LYS QD . . 3.800 3.529 3.163 3.887 0.087 20 0 "[ . 1 . 2]" 1
282 2 12 ASN H 2 17 LYS QG . . 3.700 3.829 3.741 3.928 0.228 16 0 "[ . 1 . 2]" 1
283 2 12 ASN H 2 18 CYS HA . . 3.200 3.093 2.994 3.190 . 0 0 "[ . 1 . 2]" 1
284 2 12 ASN H 2 18 CYS QB . . 3.300 3.060 2.623 3.250 . 0 0 "[ . 1 . 2]" 1
285 2 12 ASN H 2 19 GLN H . . 4.500 4.614 4.538 4.674 0.174 15 0 "[ . 1 . 2]" 1
286 2 12 ASN HA 2 12 ASN QD . . 3.500 3.688 3.653 3.744 0.244 9 0 "[ . 1 . 2]" 1
287 2 12 ASN HA 2 13 ALA H . . 2.600 2.473 2.460 2.483 . 0 0 "[ . 1 . 2]" 1
288 2 12 ASN QB 2 13 ALA H . . 3.500 3.186 3.175 3.198 . 0 0 "[ . 1 . 2]" 1
289 2 12 ASN QB 2 15 THR H . . 5.200 5.317 5.299 5.357 0.157 20 0 "[ . 1 . 2]" 1
290 2 12 ASN QD 2 13 ALA H . . 3.700 2.608 2.570 2.731 . 0 0 "[ . 1 . 2]" 1
291 2 12 ASN QD 2 14 ALA H . . 4.100 4.298 4.267 4.343 0.243 9 0 "[ . 1 . 2]" 1
292 2 13 ALA H 2 13 ALA HA . . 2.900 2.698 2.695 2.700 . 0 0 "[ . 1 . 2]" 1
293 2 13 ALA H 2 13 ALA MB . . 2.500 2.151 2.052 2.249 . 0 0 "[ . 1 . 2]" 1
294 2 13 ALA H 2 14 ALA H . . 4.600 4.622 4.612 4.626 0.026 19 0 "[ . 1 . 2]" 1
295 2 13 ALA H 2 15 THR HB . . 5.000 5.191 5.134 5.220 0.220 8 0 "[ . 1 . 2]" 1
296 2 13 ALA H 2 15 THR MG . . 4.000 4.204 4.134 4.227 0.227 19 0 "[ . 1 . 2]" 1
297 2 13 ALA HA 2 14 ALA H . . 3.100 2.545 2.531 2.576 . 0 0 "[ . 1 . 2]" 1
298 2 14 ALA H 2 14 ALA HA . . 2.800 2.729 2.719 2.736 . 0 0 "[ . 1 . 2]" 1
299 2 14 ALA H 2 14 ALA MB . . 2.500 2.242 2.239 2.245 . 0 0 "[ . 1 . 2]" 1
300 2 14 ALA H 2 15 THR H . . 4.200 4.203 4.196 4.211 0.011 8 0 "[ . 1 . 2]" 1
301 2 14 ALA H 2 15 THR MG . . 4.600 4.828 4.754 4.853 0.253 4 0 "[ . 1 . 2]" 1
302 2 14 ALA HA 2 15 THR H . . 3.200 2.228 2.224 2.231 . 0 0 "[ . 1 . 2]" 1
303 2 14 ALA MB 2 15 THR H . . 3.500 3.545 3.540 3.550 0.050 3 0 "[ . 1 . 2]" 1
304 2 15 THR H 2 15 THR HA . . 2.800 2.937 2.935 2.940 0.140 14 0 "[ . 1 . 2]" 1
305 2 15 THR H 2 15 THR MG . . 2.600 2.085 2.014 2.292 . 0 0 "[ . 1 . 2]" 1
306 2 15 THR H 2 16 GLY H . . 4.500 4.334 4.318 4.342 . 0 0 "[ . 1 . 2]" 1
307 2 15 THR H 2 16 GLY QA . . 4.800 4.697 4.676 4.719 . 0 0 "[ . 1 . 2]" 1
308 2 15 THR HB 2 16 GLY H . . 3.600 3.398 3.371 3.413 . 0 0 "[ . 1 . 2]" 1
309 2 15 THR MG 2 16 GLY H . . 4.000 2.859 2.822 2.993 . 0 0 "[ . 1 . 2]" 1
310 2 15 THR MG 2 17 LYS H . . 3.300 1.797 1.757 1.875 . 0 0 "[ . 1 . 2]" 1
311 2 16 GLY H 2 16 GLY QA . . 2.700 2.259 2.255 2.267 . 0 0 "[ . 1 . 2]" 1
312 2 16 GLY H 2 17 LYS H . . 3.100 2.745 2.343 2.848 . 0 0 "[ . 1 . 2]" 1
313 2 16 GLY QA 2 17 LYS H . . 3.200 2.855 2.827 2.918 . 0 0 "[ . 1 . 2]" 1
314 2 17 LYS H 2 17 LYS HA . . 3.000 2.858 2.839 2.933 . 0 0 "[ . 1 . 2]" 1
315 2 17 LYS H 2 17 LYS QB . . 3.200 2.996 2.875 3.075 . 0 0 "[ . 1 . 2]" 1
316 2 17 LYS H 2 17 LYS QD . . 3.000 2.618 1.880 2.986 . 0 0 "[ . 1 . 2]" 1
317 2 17 LYS H 2 17 LYS QG . . 3.900 3.705 3.404 3.829 . 0 0 "[ . 1 . 2]" 1
318 2 17 LYS H 2 18 CYS H . . 4.400 4.130 4.056 4.319 . 0 0 "[ . 1 . 2]" 1
319 2 17 LYS H 2 18 CYS QB . . 4.700 3.915 3.803 4.222 . 0 0 "[ . 1 . 2]" 1
320 2 17 LYS HA 2 18 CYS H . . 2.500 2.169 2.157 2.181 . 0 0 "[ . 1 . 2]" 1
321 2 17 LYS QB 2 18 CYS H . . 3.200 3.280 3.125 3.390 0.190 11 0 "[ . 1 . 2]" 1
322 2 17 LYS QD 2 18 CYS H . . 4.400 4.524 4.491 4.570 0.170 16 0 "[ . 1 . 2]" 1
323 2 17 LYS QG 2 18 CYS H . . 3.400 3.315 3.067 3.587 0.187 9 0 "[ . 1 . 2]" 1
324 2 18 CYS H 2 18 CYS QB . . 2.900 2.885 2.863 2.904 0.004 16 0 "[ . 1 . 2]" 1
325 2 18 CYS H 2 19 GLN H . . 4.100 3.848 3.756 3.931 . 0 0 "[ . 1 . 2]" 1
326 2 18 CYS H 2 19 GLN QB . . 3.700 4.086 3.764 4.247 0.547 20 12 "[*** * *1****- * +]" 1
327 2 18 CYS H 2 19 GLN QG . . 3.900 3.246 2.648 4.259 0.359 16 0 "[ . 1 . 2]" 1
328 2 18 CYS HA 2 19 GLN H . . 2.800 2.142 2.139 2.148 . 0 0 "[ . 1 . 2]" 1
329 2 19 GLN H 2 19 GLN HA . . 3.100 2.738 2.728 2.745 . 0 0 "[ . 1 . 2]" 1
330 2 19 GLN H 2 19 GLN QB . . 3.200 3.445 3.351 3.487 0.287 3 0 "[ . 1 . 2]" 1
331 2 19 GLN H 2 19 GLN QG . . 3.300 2.905 2.651 3.320 0.020 7 0 "[ . 1 . 2]" 1
332 2 19 GLN H 2 20 ARG H . . 4.300 4.239 4.152 4.296 . 0 0 "[ . 1 . 2]" 1
333 2 19 GLN HA 2 19 GLN QE . . 3.800 4.056 3.923 4.109 0.309 17 0 "[ . 1 . 2]" 1
334 2 19 GLN HA 2 20 ARG HE . . 3.900 3.020 2.857 3.096 . 0 0 "[ . 1 . 2]" 1
335 2 19 GLN QB 2 19 GLN QE . . 3.500 2.411 1.837 3.349 . 0 0 "[ . 1 . 2]" 1
336 2 19 GLN QB 2 20 ARG H . . 2.900 1.588 1.476 1.812 . 0 0 "[ . 1 . 2]" 1
337 2 19 GLN QB 2 20 ARG HE . . 3.900 2.743 2.473 2.966 . 0 0 "[ . 1 . 2]" 1
338 2 19 GLN QE 2 19 GLN QG . . 3.000 2.408 2.140 2.574 . 0 0 "[ . 1 . 2]" 1
339 2 19 GLN QE 2 20 ARG H . . 4.100 2.762 1.890 4.320 0.220 17 0 "[ . 1 . 2]" 1
340 2 19 GLN QG 2 20 ARG H . . 3.300 2.831 2.001 3.376 0.076 5 0 "[ . 1 . 2]" 1
341 2 20 ARG H 2 20 ARG QB . . 3.400 2.850 2.130 2.926 . 0 0 "[ . 1 . 2]" 1
342 2 20 ARG H 2 20 ARG QD . . 3.500 2.160 2.051 3.529 0.029 16 0 "[ . 1 . 2]" 1
343 2 20 ARG H 2 20 ARG HE . . 4.100 1.973 1.666 2.080 . 0 0 "[ . 1 . 2]" 1
344 2 20 ARG H 2 20 ARG QG . . 3.800 3.477 3.430 3.787 . 0 0 "[ . 1 . 2]" 1
345 2 20 ARG QB 2 20 ARG HE . . 3.700 1.896 1.863 2.220 . 0 0 "[ . 1 . 2]" 1
346 2 20 ARG QB 2 21 MET H . . 3.300 2.399 2.333 3.062 . 0 0 "[ . 1 . 2]" 1
347 2 20 ARG QD 2 21 MET H . . 3.700 3.916 3.854 3.982 0.282 13 0 "[ . 1 . 2]" 1
348 2 20 ARG HE 2 20 ARG QG . . 3.500 2.865 2.831 3.035 . 0 0 "[ . 1 . 2]" 1
349 2 20 ARG QG 2 21 MET H . . 3.900 2.736 2.632 3.384 . 0 0 "[ . 1 . 2]" 1
350 2 21 MET H 2 21 MET HA . . 3.100 2.893 2.799 2.947 . 0 0 "[ . 1 . 2]" 1
351 2 21 MET H 2 21 MET QB . . 2.900 2.376 2.068 3.180 0.280 15 0 "[ . 1 . 2]" 1
352 2 21 MET H 2 21 MET QG . . 3.200 3.060 2.089 3.291 0.091 1 0 "[ . 1 . 2]" 1
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