NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627720 |
6buc   |
30378 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6buc
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 398
_Distance_constraint_stats_list.Viol_count 1928
_Distance_constraint_stats_list.Viol_total 6702.341
_Distance_constraint_stats_list.Viol_max 0.849
_Distance_constraint_stats_list.Viol_rms 0.0988
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0421
_Distance_constraint_stats_list.Viol_average_violations_only 0.1738
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 2.634 0.173 5 0 "[ . 1 . 2]"
1 2 CYS 3.322 0.173 5 0 "[ . 1 . 2]"
1 3 LYS 8.274 0.422 19 0 "[ . 1 . 2]"
1 4 ASP 3.007 0.516 16 2 "[ . 1 -.+ 2]"
1 5 ASN 3.689 0.178 20 0 "[ . 1 . 2]"
1 6 LEU 23.237 0.440 6 0 "[ . 1 . 2]"
1 7 PRO 17.905 0.293 13 0 "[ . 1 . 2]"
1 8 ALA 17.786 0.297 14 0 "[ . 1 . 2]"
1 9 ALA 9.158 0.385 13 0 "[ . 1 . 2]"
1 10 THR 12.015 0.355 11 0 "[ . 1 . 2]"
1 11 CYS 9.908 0.322 11 0 "[ . 1 . 2]"
1 12 SER 37.800 0.435 4 0 "[ . 1 . 2]"
1 13 ASN 29.078 0.514 7 7 "[* **. + * - * 2]"
1 14 VAL 83.587 0.618 7 12 "[-**** +**1* . * **]"
1 15 LYS 44.912 0.514 7 7 "[* **. + * - * 2]"
1 16 ALA 25.676 0.396 17 0 "[ . 1 . 2]"
1 17 ASN 21.215 0.419 10 0 "[ . 1 . 2]"
1 18 ASN 14.667 0.299 3 0 "[ . 1 . 2]"
1 19 ASN 4.789 0.161 13 0 "[ . 1 . 2]"
1 20 CYS 16.497 0.849 10 9 "[ * ***+* *- * 2]"
1 21 SER 1.860 0.158 13 0 "[ . 1 . 2]"
1 22 SER 11.189 0.228 12 0 "[ . 1 . 2]"
1 23 GLU 9.000 0.287 19 0 "[ . 1 . 2]"
1 24 LYS 26.039 0.564 17 6 "[ - * * *1* . + 2]"
1 25 TYR 58.373 0.564 17 11 "[-**** * *1* . + **]"
1 26 LYS 8.489 0.336 2 0 "[ . 1 . 2]"
1 27 THR 20.006 0.376 14 0 "[ . 1 . 2]"
1 28 ASN 15.942 0.376 14 0 "[ . 1 . 2]"
1 29 CYS 11.917 0.398 18 0 "[ . 1 . 2]"
1 30 ALA 9.829 0.353 18 0 "[ . 1 . 2]"
1 31 LYS 9.348 0.398 18 0 "[ . 1 . 2]"
1 32 THR 32.774 0.386 11 0 "[ . 1 . 2]"
1 33 CYS 13.998 0.849 10 3 "[ . + *- 2]"
1 34 GLY 2.888 0.244 6 0 "[ . 1 . 2]"
1 35 GLU 1.714 0.200 7 0 "[ . 1 . 2]"
1 36 CYS 1.198 0.200 7 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 1 ALA HA 1 2 CYS H 2.968 . 2.968 2.833 2.306 3.034 0.066 11 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 2 CYS H 3.584 . 3.584 3.700 3.634 3.757 0.173 5 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS QB . . 3.104 2.498 2.255 2.865 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 LYS H 2.768 . 2.768 2.387 2.211 2.831 0.063 11 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 3 LYS H 3.840 . 3.840 3.539 2.255 3.955 0.115 5 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 3 LYS QB 3.808 . 3.808 3.209 2.626 3.452 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS QD 4.400 . 4.400 4.559 4.411 4.822 0.422 19 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS QG 3.416 . 3.416 2.716 2.483 3.143 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 30 ALA MB 3.896 . 3.896 3.598 2.893 4.038 0.142 12 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 31 LYS QG 4.112 . 4.112 4.297 4.029 4.470 0.358 4 0 "[ . 1 . 2]" 1
11 1 3 LYS HA 1 4 ASP H 2.664 . 2.664 2.505 2.327 2.824 0.160 16 0 "[ . 1 . 2]" 1
12 1 3 LYS QG 1 4 ASP H 4.152 . 4.152 3.691 3.300 4.059 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASP H 1 4 ASP QB 2.808 . 2.808 2.813 2.523 3.324 0.516 16 2 "[ . 1 -.+ 2]" 1
14 1 4 ASP QB 1 5 ASN H 3.416 . 3.416 3.194 2.550 3.548 0.132 1 0 "[ . 1 . 2]" 1
15 1 4 ASP QB 1 6 LEU H 3.240 . 3.240 2.697 2.142 3.264 0.024 18 0 "[ . 1 . 2]" 1
16 1 5 ASN H 1 5 ASN QB . . 3.040 2.441 2.399 2.566 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASN H 1 5 ASN QD 3.896 . 3.896 3.872 3.583 4.005 0.109 20 0 "[ . 1 . 2]" 1
18 1 5 ASN H 1 6 LEU H 2.888 . 2.888 2.069 1.815 2.208 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASN H 1 28 ASN HA 3.696 . 3.696 2.912 2.648 3.329 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASN H 1 29 CYS HA 3.936 . 3.936 3.949 3.796 4.114 0.178 20 0 "[ . 1 . 2]" 1
21 1 5 ASN HA 1 6 LEU H 3.656 . 3.656 3.392 3.334 3.558 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASN QB 1 5 ASN QD . . 2.656 2.203 2.143 2.221 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASN QB 1 6 LEU H 3.216 . 3.216 3.235 2.788 3.364 0.148 9 0 "[ . 1 . 2]" 1
24 1 5 ASN QB 1 28 ASN HA 4.152 . 4.152 2.550 2.177 3.135 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASN QD 1 27 THR MG 3.880 . 3.880 3.506 3.047 3.787 . 0 0 "[ . 1 . 2]" 1
26 1 5 ASN QD 1 28 ASN HA . . 2.832 2.650 2.283 2.864 0.032 7 0 "[ . 1 . 2]" 1
27 1 6 LEU H 1 6 LEU QB . . 2.792 2.556 2.391 2.636 . 0 0 "[ . 1 . 2]" 1
28 1 6 LEU H 1 6 LEU QD 3.688 . 3.688 3.519 3.237 3.633 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU H 1 6 LEU HG 3.184 . 3.184 2.969 2.502 3.187 0.003 2 0 "[ . 1 . 2]" 1
30 1 6 LEU H 1 7 PRO QD 4.160 . 4.160 4.279 4.265 4.297 0.137 13 0 "[ . 1 . 2]" 1
31 1 6 LEU H 1 28 ASN HA 4.400 . 4.400 4.381 3.610 4.536 0.136 5 0 "[ . 1 . 2]" 1
32 1 6 LEU H 1 29 CYS HA 4.400 . 4.400 4.203 4.076 4.407 0.007 2 0 "[ . 1 . 2]" 1
33 1 6 LEU HA 1 6 LEU QD 3.120 . 3.120 2.209 2.167 2.250 . 0 0 "[ . 1 . 2]" 1
34 1 6 LEU HA 1 6 LEU HG 4.400 . 4.400 2.979 2.904 3.014 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU HA 1 7 PRO QD 3.008 . 3.008 2.106 2.073 2.138 . 0 0 "[ . 1 . 2]" 1
36 1 6 LEU QB 1 6 LEU QD . . 2.512 1.956 1.944 1.963 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU QB 1 7 PRO QD . . 2.848 1.809 1.765 1.863 0.035 7 0 "[ . 1 . 2]" 1
38 1 6 LEU QB 1 10 THR HB 3.304 . 3.304 2.401 2.281 2.484 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU QB 1 11 CYS H 4.152 . 4.152 3.490 3.423 3.591 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU QB 1 25 TYR QE 4.152 . 4.152 3.998 3.787 4.167 0.015 12 0 "[ . 1 . 2]" 1
41 1 6 LEU QB 1 29 CYS HA 4.152 . 4.152 4.183 4.094 4.240 0.088 12 0 "[ . 1 . 2]" 1
42 1 6 LEU QD 1 7 PRO QD 3.104 . 3.104 2.360 2.252 2.516 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU QD 1 10 THR HB . . 4.184 3.302 3.165 3.373 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU QD 1 14 VAL QG 3.752 . 3.752 2.621 2.356 2.972 . 0 0 "[ . 1 . 2]" 1
45 1 6 LEU QD 1 25 TYR HA 4.184 . 4.184 3.224 2.964 3.362 . 0 0 "[ . 1 . 2]" 1
46 1 6 LEU QD 1 28 ASN H 4.256 . 4.256 4.376 4.278 4.458 0.202 6 0 "[ . 1 . 2]" 1
47 1 6 LEU QD 1 28 ASN HA 4.256 . 4.256 4.194 4.127 4.299 0.043 14 0 "[ . 1 . 2]" 1
48 1 6 LEU QD 1 28 ASN QB 2.880 . 2.880 1.968 1.930 2.043 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU QD 1 28 ASN QD 3.784 . 3.784 3.904 3.761 3.987 0.203 10 0 "[ . 1 . 2]" 1
50 1 6 LEU QD 1 29 CYS H 4.256 . 4.256 4.038 3.952 4.117 . 0 0 "[ . 1 . 2]" 1
51 1 6 LEU QD 1 29 CYS HA 4.256 . 4.256 4.463 4.399 4.529 0.273 5 0 "[ . 1 . 2]" 1
52 1 6 LEU HG 1 7 PRO QD 4.088 . 4.088 4.070 4.000 4.140 0.052 14 0 "[ . 1 . 2]" 1
53 1 6 LEU HG 1 25 TYR QE 4.400 . 4.400 4.798 4.732 4.840 0.440 6 0 "[ . 1 . 2]" 1
54 1 6 LEU HG 1 28 ASN HA 4.400 . 4.400 4.244 4.126 4.426 0.026 14 0 "[ . 1 . 2]" 1
55 1 6 LEU HG 1 28 ASN QB 3.720 . 3.720 1.980 1.940 2.074 . 0 0 "[ . 1 . 2]" 1
56 1 7 PRO HA 1 7 PRO QD 4.160 . 4.160 3.360 3.332 3.389 . 0 0 "[ . 1 . 2]" 1
57 1 7 PRO HA 1 8 ALA H 2.360 . 2.360 2.336 2.319 2.354 . 0 0 "[ . 1 . 2]" 1
58 1 7 PRO HA 1 8 ALA MB 3.840 . 3.840 4.117 4.102 4.133 0.293 13 0 "[ . 1 . 2]" 1
59 1 7 PRO HA 1 9 ALA H 4.128 . 4.128 4.145 4.102 4.183 0.055 13 0 "[ . 1 . 2]" 1
60 1 7 PRO QB 1 7 PRO QD . . 3.464 2.816 2.808 2.822 . 0 0 "[ . 1 . 2]" 1
61 1 7 PRO QB 1 8 ALA H 3.096 . 3.096 2.763 2.726 2.797 . 0 0 "[ . 1 . 2]" 1
62 1 7 PRO QB 1 9 ALA H . . 3.400 2.420 2.379 2.448 . 0 0 "[ . 1 . 2]" 1
63 1 7 PRO QB 1 10 THR H . . 3.064 2.628 2.594 2.671 . 0 0 "[ . 1 . 2]" 1
64 1 7 PRO QB 1 11 CYS H 4.152 . 4.152 4.268 4.238 4.296 0.144 3 0 "[ . 1 . 2]" 1
65 1 7 PRO QD 1 10 THR H 4.160 . 4.160 3.926 3.850 4.043 . 0 0 "[ . 1 . 2]" 1
66 1 7 PRO QD 1 10 THR HB 3.504 . 3.504 2.408 2.287 2.587 . 0 0 "[ . 1 . 2]" 1
67 1 7 PRO QD 1 10 THR MG 3.600 . 3.600 3.283 3.189 3.430 . 0 0 "[ . 1 . 2]" 1
68 1 7 PRO QD 1 11 CYS H 4.160 . 4.160 4.261 4.196 4.353 0.193 11 0 "[ . 1 . 2]" 1
69 1 7 PRO QG 1 8 ALA H . . 4.152 4.394 4.364 4.430 0.278 7 0 "[ . 1 . 2]" 1
70 1 7 PRO QG 1 9 ALA H 4.160 . 4.160 3.893 3.842 3.978 . 0 0 "[ . 1 . 2]" 1
71 1 7 PRO QG 1 10 THR H 4.160 . 4.160 2.199 2.128 2.298 . 0 0 "[ . 1 . 2]" 1
72 1 7 PRO QG 1 10 THR HB 4.160 . 4.160 2.107 2.049 2.160 . 0 0 "[ . 1 . 2]" 1
73 1 8 ALA H 1 8 ALA HA 2.840 . 2.840 2.799 2.795 2.807 . 0 0 "[ . 1 . 2]" 1
74 1 8 ALA H 1 8 ALA MB 2.456 . 2.456 2.257 2.242 2.269 . 0 0 "[ . 1 . 2]" 1
75 1 8 ALA H 1 9 ALA H 3.048 . 3.048 2.594 2.557 2.609 . 0 0 "[ . 1 . 2]" 1
76 1 8 ALA H 1 10 THR H 4.224 . 4.224 4.173 4.142 4.195 . 0 0 "[ . 1 . 2]" 1
77 1 8 ALA HA 1 10 THR H 4.016 . 4.016 4.280 4.249 4.313 0.297 14 0 "[ . 1 . 2]" 1
78 1 8 ALA HA 1 11 CYS H 3.504 . 3.504 3.214 3.180 3.235 . 0 0 "[ . 1 . 2]" 1
79 1 8 ALA HA 1 11 CYS QB 3.368 . 3.368 2.258 2.203 2.303 . 0 0 "[ . 1 . 2]" 1
80 1 8 ALA MB 1 9 ALA H 2.568 . 2.568 2.674 2.661 2.713 0.145 17 0 "[ . 1 . 2]" 1
81 1 9 ALA H 1 9 ALA HA 2.816 . 2.816 2.799 2.796 2.802 . 0 0 "[ . 1 . 2]" 1
82 1 9 ALA H 1 9 ALA MB 2.432 . 2.432 2.273 2.247 2.289 . 0 0 "[ . 1 . 2]" 1
83 1 9 ALA H 1 10 THR H 2.936 . 2.936 2.715 2.704 2.729 . 0 0 "[ . 1 . 2]" 1
84 1 9 ALA HA 1 10 THR H 3.608 . 3.608 3.626 3.623 3.631 0.023 9 0 "[ . 1 . 2]" 1
85 1 9 ALA HA 1 12 SER H 3.800 . 3.800 3.502 3.423 3.553 . 0 0 "[ . 1 . 2]" 1
86 1 9 ALA HA 1 13 ASN H 4.400 . 4.400 4.274 4.170 4.407 0.007 13 0 "[ . 1 . 2]" 1
87 1 9 ALA MB 1 10 THR H 3.400 . 3.400 2.621 2.604 2.639 . 0 0 "[ . 1 . 2]" 1
88 1 9 ALA MB 1 13 ASN H 4.400 . 4.400 4.713 4.662 4.785 0.385 13 0 "[ . 1 . 2]" 1
89 1 10 THR H 1 10 THR HB 2.816 . 2.816 2.448 2.427 2.465 . 0 0 "[ . 1 . 2]" 1
90 1 10 THR H 1 10 THR MG 3.904 . 3.904 3.769 3.762 3.774 . 0 0 "[ . 1 . 2]" 1
91 1 10 THR H 1 11 CYS H 2.784 . 2.784 2.531 2.512 2.546 . 0 0 "[ . 1 . 2]" 1
92 1 10 THR H 1 12 SER H 4.072 . 4.072 3.804 3.725 3.840 . 0 0 "[ . 1 . 2]" 1
93 1 10 THR HA 1 10 THR MG 2.944 . 2.944 2.362 2.345 2.384 . 0 0 "[ . 1 . 2]" 1
94 1 10 THR HA 1 11 CYS H 3.744 . 3.744 3.622 3.613 3.627 . 0 0 "[ . 1 . 2]" 1
95 1 10 THR HA 1 13 ASN QB 3.376 . 3.376 2.658 2.531 2.809 . 0 0 "[ . 1 . 2]" 1
96 1 10 THR HA 1 14 VAL QG 4.256 . 4.256 3.782 3.733 3.880 . 0 0 "[ . 1 . 2]" 1
97 1 10 THR HB 1 11 CYS H 2.824 . 2.824 2.570 2.547 2.625 . 0 0 "[ . 1 . 2]" 1
98 1 10 THR MG 1 11 CYS H 3.528 . 3.528 3.306 3.237 3.384 . 0 0 "[ . 1 . 2]" 1
99 1 10 THR MG 1 12 SER H 4.400 . 4.400 4.719 4.636 4.755 0.355 11 0 "[ . 1 . 2]" 1
100 1 10 THR MG 1 13 ASN H 4.400 . 4.400 4.217 4.136 4.293 . 0 0 "[ . 1 . 2]" 1
101 1 10 THR MG 1 14 VAL H 4.336 . 4.336 3.579 3.529 3.630 . 0 0 "[ . 1 . 2]" 1
102 1 10 THR MG 1 14 VAL QG 3.112 . 3.112 2.060 2.020 2.114 . 0 0 "[ . 1 . 2]" 1
103 1 10 THR MG 1 25 TYR QE 3.696 . 3.696 2.529 2.178 2.890 . 0 0 "[ . 1 . 2]" 1
104 1 11 CYS H 1 11 CYS QB . . 3.024 2.441 2.420 2.457 . 0 0 "[ . 1 . 2]" 1
105 1 11 CYS H 1 12 SER H 3.048 . 3.048 2.652 2.613 2.672 . 0 0 "[ . 1 . 2]" 1
106 1 11 CYS H 1 13 ASN H 4.216 . 4.216 4.147 4.084 4.213 . 0 0 "[ . 1 . 2]" 1
107 1 11 CYS H 1 14 VAL HB 4.400 . 4.400 4.677 4.632 4.722 0.322 11 0 "[ . 1 . 2]" 1
108 1 11 CYS H 1 14 VAL QG 4.256 . 4.256 3.931 3.881 3.959 . 0 0 "[ . 1 . 2]" 1
109 1 11 CYS HA 1 14 VAL H 4.192 . 4.192 2.971 2.872 3.029 . 0 0 "[ . 1 . 2]" 1
110 1 11 CYS HA 1 14 VAL QG 3.112 . 3.112 2.292 2.244 2.355 . 0 0 "[ . 1 . 2]" 1
111 1 11 CYS HA 1 15 LYS H 3.824 . 3.824 3.729 3.603 3.819 . 0 0 "[ . 1 . 2]" 1
112 1 11 CYS HA 1 32 THR MG 4.264 . 4.264 3.952 3.841 4.156 . 0 0 "[ . 1 . 2]" 1
113 1 11 CYS QB 1 12 SER H . . 3.480 2.752 2.711 2.898 . 0 0 "[ . 1 . 2]" 1
114 1 11 CYS QB 1 14 VAL HB 4.152 . 4.152 3.575 3.423 3.650 . 0 0 "[ . 1 . 2]" 1
115 1 11 CYS QB 1 29 CYS HA . . 4.064 4.006 3.905 4.071 0.007 12 0 "[ . 1 . 2]" 1
116 1 11 CYS QB 1 29 CYS QB 3.072 . 3.072 2.392 2.333 2.465 . 0 0 "[ . 1 . 2]" 1
117 1 11 CYS QB 1 32 THR HB 3.000 . 3.000 2.263 2.114 2.419 . 0 0 "[ . 1 . 2]" 1
118 1 11 CYS QB 1 32 THR MG 3.056 . 3.056 2.449 2.246 2.754 . 0 0 "[ . 1 . 2]" 1
119 1 12 SER H 1 12 SER HA 3.080 . 3.080 2.810 2.803 2.819 . 0 0 "[ . 1 . 2]" 1
120 1 12 SER H 1 12 SER QB 2.864 . 2.864 2.462 2.314 2.477 . 0 0 "[ . 1 . 2]" 1
121 1 12 SER H 1 13 ASN H 2.968 . 2.968 2.578 2.532 2.605 . 0 0 "[ . 1 . 2]" 1
122 1 12 SER H 1 14 VAL H 4.400 . 4.400 3.734 3.669 3.771 . 0 0 "[ . 1 . 2]" 1
123 1 12 SER H 1 14 VAL HB 4.400 . 4.400 4.672 4.617 4.703 0.303 19 0 "[ . 1 . 2]" 1
124 1 12 SER H 1 14 VAL QG 4.256 . 4.256 4.534 4.481 4.572 0.316 11 0 "[ . 1 . 2]" 1
125 1 12 SER H 1 15 LYS H 4.400 . 4.400 4.435 4.387 4.458 0.058 3 0 "[ . 1 . 2]" 1
126 1 12 SER H 1 15 LYS QB 4.400 . 4.400 4.703 4.658 4.768 0.368 4 0 "[ . 1 . 2]" 1
127 1 12 SER H 1 32 THR MG 4.024 . 4.024 4.021 3.805 4.099 0.075 10 0 "[ . 1 . 2]" 1
128 1 12 SER HA 1 12 SER QB 2.176 . 2.176 2.422 2.415 2.427 0.251 8 0 "[ . 1 . 2]" 1
129 1 12 SER HA 1 13 ASN H 3.488 . 3.488 3.583 3.576 3.589 0.101 20 0 "[ . 1 . 2]" 1
130 1 12 SER HA 1 15 LYS QB 3.280 . 3.280 2.508 2.432 2.572 . 0 0 "[ . 1 . 2]" 1
131 1 12 SER HA 1 32 THR MG 3.104 . 3.104 2.774 2.633 2.926 . 0 0 "[ . 1 . 2]" 1
132 1 12 SER QB 1 13 ASN H 3.080 . 3.080 2.572 2.492 2.643 . 0 0 "[ . 1 . 2]" 1
133 1 12 SER QB 1 13 ASN QB 3.904 . 3.904 4.189 3.897 4.339 0.435 4 0 "[ . 1 . 2]" 1
134 1 12 SER QB 1 16 ALA H 4.400 . 4.400 4.415 4.347 4.796 0.396 17 0 "[ . 1 . 2]" 1
135 1 13 ASN H 1 13 ASN HA 3.024 . 3.024 2.841 2.832 2.848 . 0 0 "[ . 1 . 2]" 1
136 1 13 ASN H 1 13 ASN QB 2.584 . 2.584 2.299 2.252 2.353 . 0 0 "[ . 1 . 2]" 1
137 1 13 ASN H 1 14 VAL H 2.888 . 2.888 2.441 2.426 2.467 . 0 0 "[ . 1 . 2]" 1
138 1 13 ASN H 1 14 VAL HB 4.400 . 4.400 4.527 4.503 4.549 0.149 17 0 "[ . 1 . 2]" 1
139 1 13 ASN H 1 14 VAL QG 4.104 . 4.104 3.900 3.863 3.935 . 0 0 "[ . 1 . 2]" 1
140 1 13 ASN H 1 15 LYS H 4.264 . 4.264 4.011 3.977 4.040 . 0 0 "[ . 1 . 2]" 1
141 1 13 ASN H 1 15 LYS QB 4.400 . 4.400 4.892 4.868 4.914 0.514 7 7 "[* **. + * - * 2]" 1
142 1 13 ASN H 1 16 ALA MB 4.400 . 4.400 4.365 4.327 4.399 . 0 0 "[ . 1 . 2]" 1
143 1 13 ASN HA 1 14 VAL H 4.400 . 4.400 3.559 3.547 3.567 . 0 0 "[ . 1 . 2]" 1
144 1 13 ASN HA 1 16 ALA H 3.408 . 3.408 2.967 2.914 3.023 . 0 0 "[ . 1 . 2]" 1
145 1 13 ASN HA 1 16 ALA MB 3.048 . 3.048 2.120 2.098 2.155 . 0 0 "[ . 1 . 2]" 1
146 1 13 ASN HA 1 17 ASN H 4.400 . 4.400 4.253 4.158 4.431 0.031 11 0 "[ . 1 . 2]" 1
147 1 13 ASN HA 1 17 ASN QD 4.008 . 4.008 3.069 2.883 3.164 . 0 0 "[ . 1 . 2]" 1
148 1 13 ASN QB 1 14 VAL H 3.024 . 3.024 2.748 2.679 2.808 . 0 0 "[ . 1 . 2]" 1
149 1 13 ASN QB 1 16 ALA H 4.400 . 4.400 4.539 4.472 4.655 0.255 11 0 "[ . 1 . 2]" 1
150 1 13 ASN QB 1 17 ASN QD 4.152 . 4.152 2.630 2.272 3.484 . 0 0 "[ . 1 . 2]" 1
151 1 14 VAL H 1 14 VAL HA 3.080 . 3.080 2.809 2.805 2.813 . 0 0 "[ . 1 . 2]" 1
152 1 14 VAL H 1 14 VAL HB 2.648 . 2.648 2.369 2.350 2.382 . 0 0 "[ . 1 . 2]" 1
153 1 14 VAL H 1 14 VAL QG 2.656 . 2.656 2.172 2.141 2.206 . 0 0 "[ . 1 . 2]" 1
154 1 14 VAL H 1 17 ASN QB 4.152 . 4.152 4.444 4.400 4.506 0.354 2 0 "[ . 1 . 2]" 1
155 1 14 VAL H 1 32 THR MG 4.400 . 4.400 4.754 4.712 4.786 0.386 11 0 "[ . 1 . 2]" 1
156 1 14 VAL HA 1 14 VAL QG . . 2.816 2.143 2.123 2.157 . 0 0 "[ . 1 . 2]" 1
157 1 14 VAL HA 1 15 LYS H 3.720 . 3.720 3.583 3.576 3.591 . 0 0 "[ . 1 . 2]" 1
158 1 14 VAL HA 1 16 ALA H 4.400 . 4.400 4.351 4.310 4.397 . 0 0 "[ . 1 . 2]" 1
159 1 14 VAL HA 1 17 ASN H 4.032 . 4.032 3.407 3.336 3.476 . 0 0 "[ . 1 . 2]" 1
160 1 14 VAL HA 1 17 ASN QB 3.584 . 3.584 2.385 2.284 2.513 . 0 0 "[ . 1 . 2]" 1
161 1 14 VAL HA 1 17 ASN QD 4.152 . 4.152 3.628 3.452 3.868 . 0 0 "[ . 1 . 2]" 1
162 1 14 VAL HA 1 18 ASN H 4.400 . 4.400 4.581 4.477 4.671 0.271 14 0 "[ . 1 . 2]" 1
163 1 14 VAL HA 1 19 ASN H 4.400 . 4.400 3.365 3.160 3.479 . 0 0 "[ . 1 . 2]" 1
164 1 14 VAL HA 1 19 ASN QD 3.728 . 3.728 2.953 2.526 3.466 . 0 0 "[ . 1 . 2]" 1
165 1 14 VAL HA 1 20 CYS H 4.400 . 4.400 4.838 4.698 5.018 0.618 7 6 "[ * +-*1* . * 2]" 1
166 1 14 VAL HA 1 25 TYR QD 4.400 . 4.400 4.873 4.808 4.929 0.529 19 6 "[-***. 1 . +*]" 1
167 1 14 VAL HA 1 25 TYR QE 4.400 . 4.400 4.737 4.650 4.853 0.453 9 0 "[ . 1 . 2]" 1
168 1 14 VAL HB 1 15 LYS H 2.856 . 2.856 2.476 2.431 2.519 . 0 0 "[ . 1 . 2]" 1
169 1 14 VAL HB 1 16 ALA H 4.400 . 4.400 4.733 4.707 4.759 0.359 18 0 "[ . 1 . 2]" 1
170 1 14 VAL HB 1 25 TYR QB 4.152 . 4.152 3.930 3.686 4.150 . 0 0 "[ . 1 . 2]" 1
171 1 14 VAL HB 1 25 TYR QD 4.400 . 4.400 3.870 3.687 4.005 . 0 0 "[ . 1 . 2]" 1
172 1 14 VAL HB 1 25 TYR QE 4.400 . 4.400 4.698 4.591 4.823 0.423 17 0 "[ . 1 . 2]" 1
173 1 14 VAL QG 1 15 LYS H . . 3.248 3.089 3.056 3.125 . 0 0 "[ . 1 . 2]" 1
174 1 14 VAL QG 1 16 ALA H 4.256 . 4.256 4.416 4.394 4.436 0.180 13 0 "[ . 1 . 2]" 1
175 1 14 VAL QG 1 17 ASN H 4.256 . 4.256 3.939 3.876 3.987 . 0 0 "[ . 1 . 2]" 1
176 1 14 VAL QG 1 18 ASN H 4.256 . 4.256 4.136 4.005 4.217 . 0 0 "[ . 1 . 2]" 1
177 1 14 VAL QG 1 19 ASN H 3.896 . 3.896 2.734 2.364 2.953 . 0 0 "[ . 1 . 2]" 1
178 1 14 VAL QG 1 19 ASN HA 4.240 . 4.240 3.837 3.750 3.889 . 0 0 "[ . 1 . 2]" 1
179 1 14 VAL QG 1 19 ASN QB . . 2.872 1.829 1.772 1.976 0.028 14 0 "[ . 1 . 2]" 1
180 1 14 VAL QG 1 19 ASN QD . . 3.968 2.901 2.562 3.372 . 0 0 "[ . 1 . 2]" 1
181 1 14 VAL QG 1 20 CYS H 3.528 . 3.528 2.577 2.412 2.741 . 0 0 "[ . 1 . 2]" 1
182 1 14 VAL QG 1 20 CYS HA 3.120 . 3.120 2.609 2.268 2.923 . 0 0 "[ . 1 . 2]" 1
183 1 14 VAL QG 1 22 SER H 4.256 . 4.256 4.355 4.302 4.443 0.187 9 0 "[ . 1 . 2]" 1
184 1 14 VAL QG 1 22 SER QB 4.008 . 4.008 4.124 3.978 4.236 0.228 12 0 "[ . 1 . 2]" 1
185 1 14 VAL QG 1 25 TYR H 4.256 . 4.256 4.395 4.257 4.534 0.278 13 0 "[ . 1 . 2]" 1
186 1 14 VAL QG 1 25 TYR HA 4.256 . 4.256 3.875 3.790 3.930 . 0 0 "[ . 1 . 2]" 1
187 1 14 VAL QG 1 25 TYR QB . . 2.872 1.913 1.859 2.014 . 0 0 "[ . 1 . 2]" 1
188 1 14 VAL QG 1 25 TYR QD . . 3.256 2.085 1.963 2.211 . 0 0 "[ . 1 . 2]" 1
189 1 14 VAL QG 1 25 TYR QE 3.376 . 3.376 2.182 2.038 2.351 . 0 0 "[ . 1 . 2]" 1
190 1 15 LYS H 1 15 LYS HA 2.992 . 2.992 2.817 2.800 2.825 . 0 0 "[ . 1 . 2]" 1
191 1 15 LYS H 1 15 LYS QB 2.720 . 2.720 2.142 2.110 2.214 . 0 0 "[ . 1 . 2]" 1
192 1 15 LYS H 1 15 LYS QD 4.152 . 4.152 3.886 3.729 4.242 0.090 13 0 "[ . 1 . 2]" 1
193 1 15 LYS H 1 15 LYS QG 3.872 . 3.872 3.978 3.942 3.998 0.126 9 0 "[ . 1 . 2]" 1
194 1 15 LYS H 1 16 ALA H 2.944 . 2.944 2.499 2.479 2.543 . 0 0 "[ . 1 . 2]" 1
195 1 15 LYS H 1 32 THR MG 3.744 . 3.744 3.178 3.140 3.227 . 0 0 "[ . 1 . 2]" 1
196 1 15 LYS HA 1 15 LYS QD . . 3.944 3.465 2.132 3.912 . 0 0 "[ . 1 . 2]" 1
197 1 15 LYS HA 1 15 LYS QG 3.120 . 3.120 2.788 2.658 3.106 . 0 0 "[ . 1 . 2]" 1
198 1 15 LYS HA 1 16 ALA H 4.304 . 4.304 3.589 3.578 3.598 . 0 0 "[ . 1 . 2]" 1
199 1 15 LYS HA 1 18 ASN H 4.400 . 4.400 3.039 2.902 3.099 . 0 0 "[ . 1 . 2]" 1
200 1 15 LYS HA 1 32 THR MG 4.168 . 4.168 3.819 3.752 3.912 . 0 0 "[ . 1 . 2]" 1
201 1 15 LYS QB 1 16 ALA H 2.920 . 2.920 2.760 2.599 2.850 . 0 0 "[ . 1 . 2]" 1
202 1 15 LYS QB 1 17 ASN H 4.400 . 4.400 4.377 4.271 4.424 0.024 3 0 "[ . 1 . 2]" 1
203 1 15 LYS QB 1 18 ASN H 4.400 . 4.400 4.650 4.534 4.699 0.299 3 0 "[ . 1 . 2]" 1
204 1 15 LYS QB 1 32 THR MG 3.336 . 3.336 1.849 1.791 1.920 0.009 20 0 "[ . 1 . 2]" 1
205 1 15 LYS QD 1 16 ALA H 4.152 . 4.152 3.160 2.698 4.468 0.316 14 0 "[ . 1 . 2]" 1
206 1 15 LYS QD 1 17 ASN H 4.152 . 4.152 4.435 4.410 4.498 0.346 14 0 "[ . 1 . 2]" 1
207 1 15 LYS QD 1 32 THR MG 3.176 . 3.176 3.247 3.020 3.315 0.139 8 0 "[ . 1 . 2]" 1
208 1 15 LYS QE 1 32 THR MG 4.088 . 4.088 4.144 4.083 4.182 0.094 17 0 "[ . 1 . 2]" 1
209 1 15 LYS QG 1 16 ALA H 3.712 . 3.712 3.672 3.430 3.783 0.071 9 0 "[ . 1 . 2]" 1
210 1 15 LYS QG 1 17 ASN H 4.152 . 4.152 4.548 4.509 4.571 0.419 10 0 "[ . 1 . 2]" 1
211 1 15 LYS QG 1 18 ASN H 4.152 . 4.152 4.150 3.948 4.416 0.264 11 0 "[ . 1 . 2]" 1
212 1 15 LYS QG 1 32 THR MG 2.848 . 2.848 2.895 2.757 2.967 0.119 15 0 "[ . 1 . 2]" 1
213 1 16 ALA H 1 16 ALA HA 2.976 . 2.976 2.878 2.862 2.889 . 0 0 "[ . 1 . 2]" 1
214 1 16 ALA H 1 16 ALA MB 2.504 . 2.504 2.313 2.305 2.318 . 0 0 "[ . 1 . 2]" 1
215 1 16 ALA H 1 17 ASN H 2.944 . 2.944 2.548 2.509 2.615 . 0 0 "[ . 1 . 2]" 1
216 1 16 ALA H 1 17 ASN QD 4.152 . 4.152 4.108 4.037 4.159 0.007 10 0 "[ . 1 . 2]" 1
217 1 16 ALA H 1 32 THR MG 4.400 . 4.400 4.674 4.621 4.751 0.351 11 0 "[ . 1 . 2]" 1
218 1 16 ALA HA 1 17 ASN H 3.832 . 3.832 3.354 3.311 3.385 . 0 0 "[ . 1 . 2]" 1
219 1 16 ALA HA 1 18 ASN H 4.272 . 4.272 3.732 3.671 3.815 . 0 0 "[ . 1 . 2]" 1
220 1 16 ALA MB 1 17 ASN H 3.208 . 3.208 3.287 3.217 3.356 0.148 11 0 "[ . 1 . 2]" 1
221 1 16 ALA MB 1 17 ASN QD . . 3.424 3.074 2.914 3.210 . 0 0 "[ . 1 . 2]" 1
222 1 16 ALA MB 1 18 ASN H 4.304 . 4.304 4.477 4.441 4.529 0.225 11 0 "[ . 1 . 2]" 1
223 1 17 ASN H 1 17 ASN QB . . 2.816 2.377 2.324 2.451 . 0 0 "[ . 1 . 2]" 1
224 1 17 ASN H 1 18 ASN H 2.968 . 2.968 1.928 1.817 2.005 . 0 0 "[ . 1 . 2]" 1
225 1 17 ASN H 1 19 ASN H 4.400 . 4.400 3.113 2.991 3.214 . 0 0 "[ . 1 . 2]" 1
226 1 17 ASN QB 1 17 ASN QD . . 2.976 2.272 2.233 2.344 . 0 0 "[ . 1 . 2]" 1
227 1 17 ASN QB 1 18 ASN H 3.904 . 3.904 3.385 3.338 3.413 . 0 0 "[ . 1 . 2]" 1
228 1 17 ASN QB 1 19 ASN H 4.152 . 4.152 2.789 2.662 3.033 . 0 0 "[ . 1 . 2]" 1
229 1 17 ASN QB 1 19 ASN QD . . 3.048 2.481 2.392 2.546 . 0 0 "[ . 1 . 2]" 1
230 1 18 ASN H 1 18 ASN HA 2.568 . 2.568 2.239 2.236 2.243 . 0 0 "[ . 1 . 2]" 1
231 1 18 ASN H 1 18 ASN QB . . 3.400 3.408 3.114 3.477 0.077 18 0 "[ . 1 . 2]" 1
232 1 18 ASN H 1 18 ASN QD 4.152 . 4.152 4.106 3.431 4.212 0.060 14 0 "[ . 1 . 2]" 1
233 1 18 ASN H 1 19 ASN H 3.032 . 3.032 2.567 2.491 2.660 . 0 0 "[ . 1 . 2]" 1
234 1 18 ASN HA 1 18 ASN QD 4.152 . 4.152 3.753 2.267 4.121 . 0 0 "[ . 1 . 2]" 1
235 1 18 ASN HA 1 19 ASN H 3.600 . 3.600 3.050 2.911 3.145 . 0 0 "[ . 1 . 2]" 1
236 1 18 ASN HA 1 20 CYS H 3.792 . 3.792 2.861 2.755 2.982 . 0 0 "[ . 1 . 2]" 1
237 1 19 ASN H 1 19 ASN QB . . 3.080 2.358 2.339 2.380 . 0 0 "[ . 1 . 2]" 1
238 1 19 ASN HA 1 19 ASN QD 3.968 . 3.968 4.108 4.102 4.111 0.143 20 0 "[ . 1 . 2]" 1
239 1 19 ASN HA 1 20 CYS H 3.448 . 3.448 3.327 3.273 3.413 . 0 0 "[ . 1 . 2]" 1
240 1 19 ASN HA 1 21 SER H 3.840 . 3.840 3.072 2.924 3.311 . 0 0 "[ . 1 . 2]" 1
241 1 19 ASN HA 1 22 SER H 3.840 . 3.840 3.419 3.108 3.705 . 0 0 "[ . 1 . 2]" 1
242 1 19 ASN HA 1 22 SER QB 4.152 . 4.152 3.338 3.142 3.634 . 0 0 "[ . 1 . 2]" 1
243 1 19 ASN HA 1 25 TYR QD 4.400 . 4.400 4.497 4.445 4.561 0.161 13 0 "[ . 1 . 2]" 1
244 1 19 ASN QB 1 19 ASN QD 3.000 . 3.000 2.230 2.224 2.236 . 0 0 "[ . 1 . 2]" 1
245 1 19 ASN QB 1 20 CYS H 3.960 . 3.960 3.408 3.274 3.489 . 0 0 "[ . 1 . 2]" 1
246 1 19 ASN QB 1 22 SER H 4.152 . 4.152 3.916 3.741 4.064 . 0 0 "[ . 1 . 2]" 1
247 1 19 ASN QB 1 22 SER QB 3.920 . 3.920 3.013 2.879 3.189 . 0 0 "[ . 1 . 2]" 1
248 1 19 ASN QB 1 25 TYR QD . . 3.120 2.481 2.280 2.709 . 0 0 "[ . 1 . 2]" 1
249 1 19 ASN QB 1 25 TYR QE 3.712 . 3.712 2.851 2.735 3.063 . 0 0 "[ . 1 . 2]" 1
250 1 20 CYS H 1 20 CYS HA 3.120 . 3.120 2.830 2.801 2.847 . 0 0 "[ . 1 . 2]" 1
251 1 20 CYS H 1 20 CYS QB . . 2.640 2.176 2.088 2.482 . 0 0 "[ . 1 . 2]" 1
252 1 20 CYS H 1 21 SER H 3.120 . 3.120 2.566 2.484 2.634 . 0 0 "[ . 1 . 2]" 1
253 1 20 CYS H 1 22 SER H 4.400 . 4.400 4.029 3.911 4.131 . 0 0 "[ . 1 . 2]" 1
254 1 20 CYS HA 1 21 SER H 3.936 . 3.936 3.438 3.377 3.553 . 0 0 "[ . 1 . 2]" 1
255 1 20 CYS HA 1 33 CYS QB 4.152 . 4.152 4.505 3.936 5.001 0.849 10 3 "[ . + *- 2]" 1
256 1 20 CYS QB 1 21 SER H 3.664 . 3.664 3.320 2.943 3.822 0.158 13 0 "[ . 1 . 2]" 1
257 1 21 SER H 1 21 SER QB . . 3.256 2.509 2.450 2.718 . 0 0 "[ . 1 . 2]" 1
258 1 21 SER H 1 22 SER H 3.032 . 3.032 2.403 2.308 2.627 . 0 0 "[ . 1 . 2]" 1
259 1 21 SER HA 1 21 SER QB . . 2.736 2.378 2.248 2.435 . 0 0 "[ . 1 . 2]" 1
260 1 21 SER HA 1 22 SER H 3.648 . 3.648 3.375 3.240 3.547 . 0 0 "[ . 1 . 2]" 1
261 1 21 SER HA 1 26 LYS QD 4.056 . 4.056 3.819 2.821 4.202 0.146 3 0 "[ . 1 . 2]" 1
262 1 21 SER HA 1 26 LYS QE 3.744 . 3.744 2.908 2.010 3.859 0.115 17 0 "[ . 1 . 2]" 1
263 1 21 SER QB 1 22 SER H 4.064 . 4.064 3.527 3.001 3.969 . 0 0 "[ . 1 . 2]" 1
264 1 22 SER H 1 22 SER HA 3.088 . 3.088 2.910 2.856 2.934 . 0 0 "[ . 1 . 2]" 1
265 1 22 SER H 1 22 SER QB . . 2.784 2.376 2.324 2.430 . 0 0 "[ . 1 . 2]" 1
266 1 22 SER H 1 24 LYS H 4.400 . 4.400 4.476 4.416 4.559 0.159 9 0 "[ . 1 . 2]" 1
267 1 22 SER H 1 25 TYR QB 3.872 . 3.872 3.621 3.330 3.966 0.094 17 0 "[ . 1 . 2]" 1
268 1 22 SER H 1 25 TYR QD 4.024 . 4.024 3.946 3.769 4.135 0.111 14 0 "[ . 1 . 2]" 1
269 1 22 SER HA 1 23 GLU H 2.408 . 2.408 2.340 2.316 2.377 . 0 0 "[ . 1 . 2]" 1
270 1 22 SER HA 1 24 LYS H 4.072 . 4.072 3.584 3.536 3.649 . 0 0 "[ . 1 . 2]" 1
271 1 22 SER QB 1 23 GLU H . . 3.416 3.578 3.530 3.615 0.199 9 0 "[ . 1 . 2]" 1
272 1 22 SER QB 1 24 LYS H . . 3.544 2.680 2.615 2.728 . 0 0 "[ . 1 . 2]" 1
273 1 22 SER QB 1 25 TYR QB 3.288 . 3.288 3.357 3.184 3.458 0.170 17 0 "[ . 1 . 2]" 1
274 1 22 SER QB 1 25 TYR QD . . 3.072 2.217 2.093 2.384 . 0 0 "[ . 1 . 2]" 1
275 1 22 SER QB 1 25 TYR QE 4.152 . 4.152 3.771 3.572 3.982 . 0 0 "[ . 1 . 2]" 1
276 1 23 GLU H 1 23 GLU HA 2.872 . 2.872 2.850 2.833 2.866 . 0 0 "[ . 1 . 2]" 1
277 1 23 GLU H 1 23 GLU QB 3.160 . 3.160 2.429 2.415 2.512 . 0 0 "[ . 1 . 2]" 1
278 1 23 GLU H 1 23 GLU QG 3.504 . 3.504 2.469 2.199 3.088 . 0 0 "[ . 1 . 2]" 1
279 1 23 GLU H 1 24 LYS H 3.096 . 3.096 2.514 2.466 2.565 . 0 0 "[ . 1 . 2]" 1
280 1 23 GLU H 1 25 TYR H 4.400 . 4.400 4.210 4.173 4.231 . 0 0 "[ . 1 . 2]" 1
281 1 23 GLU H 1 26 LYS H 4.400 . 4.400 4.490 4.429 4.532 0.132 18 0 "[ . 1 . 2]" 1
282 1 23 GLU HA 1 27 THR MG 4.192 . 4.192 4.376 4.290 4.451 0.259 14 0 "[ . 1 . 2]" 1
283 1 23 GLU QB 1 24 LYS H 3.560 . 3.560 3.400 3.298 3.847 0.287 19 0 "[ . 1 . 2]" 1
284 1 24 LYS H 1 24 LYS HA 2.880 . 2.880 2.827 2.813 2.833 . 0 0 "[ . 1 . 2]" 1
285 1 24 LYS H 1 24 LYS QB . . 2.784 2.275 2.267 2.278 . 0 0 "[ . 1 . 2]" 1
286 1 24 LYS H 1 24 LYS QD 4.400 . 4.400 4.452 4.439 4.457 0.057 9 0 "[ . 1 . 2]" 1
287 1 24 LYS H 1 24 LYS QG . . 3.456 3.949 3.945 3.952 0.496 20 0 "[ . 1 . 2]" 1
288 1 24 LYS H 1 25 TYR H 3.016 . 3.016 2.378 2.357 2.439 . 0 0 "[ . 1 . 2]" 1
289 1 24 LYS HA 1 24 LYS QG . . 3.536 2.409 2.401 2.420 . 0 0 "[ . 1 . 2]" 1
290 1 24 LYS HA 1 25 TYR H 3.584 . 3.584 3.519 3.486 3.560 . 0 0 "[ . 1 . 2]" 1
291 1 24 LYS HA 1 25 TYR QD 4.400 . 4.400 4.837 4.702 4.964 0.564 17 6 "[ - * * *1* . + 2]" 1
292 1 24 LYS HA 1 28 ASN QD 3.680 . 3.680 3.550 3.200 3.753 0.073 13 0 "[ . 1 . 2]" 1
293 1 24 LYS QB 1 25 TYR H . . 3.416 3.022 2.890 3.101 . 0 0 "[ . 1 . 2]" 1
294 1 24 LYS QB 1 25 TYR QD 2.936 . 2.936 2.497 2.294 2.712 . 0 0 "[ . 1 . 2]" 1
295 1 24 LYS QB 1 25 TYR QE 2.816 . 2.816 2.994 2.965 3.015 0.199 2 0 "[ . 1 . 2]" 1
296 1 24 LYS QD 1 25 TYR QD 4.400 . 4.400 3.761 3.587 3.946 . 0 0 "[ . 1 . 2]" 1
297 1 24 LYS QD 1 25 TYR QE 4.160 . 4.160 2.438 2.233 2.600 . 0 0 "[ . 1 . 2]" 1
298 1 24 LYS QE 1 25 TYR QE 4.144 . 4.144 3.670 3.298 4.145 0.001 15 0 "[ . 1 . 2]" 1
299 1 24 LYS QG 1 25 TYR H 4.152 . 4.152 4.076 3.989 4.123 . 0 0 "[ . 1 . 2]" 1
300 1 24 LYS QG 1 25 TYR QD 4.152 . 4.152 3.632 3.497 3.762 . 0 0 "[ . 1 . 2]" 1
301 1 24 LYS QG 1 25 TYR QE 4.152 . 4.152 3.479 3.312 3.586 . 0 0 "[ . 1 . 2]" 1
302 1 24 LYS QG 1 28 ASN QD . . 3.776 3.792 3.619 3.918 0.142 2 0 "[ . 1 . 2]" 1
303 1 25 TYR H 1 25 TYR QB 3.048 . 3.048 2.567 2.477 2.651 . 0 0 "[ . 1 . 2]" 1
304 1 25 TYR H 1 26 LYS H 2.816 . 2.816 1.868 1.753 1.988 0.047 17 0 "[ . 1 . 2]" 1
305 1 25 TYR H 1 27 THR H 4.320 . 4.320 3.712 3.667 3.808 . 0 0 "[ . 1 . 2]" 1
306 1 25 TYR HA 1 25 TYR QD 2.776 . 2.776 2.927 2.813 3.044 0.268 14 0 "[ . 1 . 2]" 1
307 1 25 TYR HA 1 25 TYR QE 4.360 . 4.360 4.576 4.550 4.601 0.241 9 0 "[ . 1 . 2]" 1
308 1 25 TYR HA 1 26 LYS H 4.000 . 4.000 3.375 3.328 3.408 . 0 0 "[ . 1 . 2]" 1
309 1 25 TYR HA 1 27 THR H 3.448 . 3.448 3.248 3.093 3.506 0.058 9 0 "[ . 1 . 2]" 1
310 1 25 TYR HA 1 29 CYS H 3.720 . 3.720 2.966 2.781 3.132 . 0 0 "[ . 1 . 2]" 1
311 1 25 TYR QB 1 25 TYR QD . . 2.736 2.096 2.093 2.099 . 0 0 "[ . 1 . 2]" 1
312 1 25 TYR QB 1 25 TYR QE . . 4.048 3.886 3.880 3.890 . 0 0 "[ . 1 . 2]" 1
313 1 25 TYR QB 1 26 LYS H 3.432 . 3.432 3.399 3.366 3.455 0.023 13 0 "[ . 1 . 2]" 1
314 1 25 TYR QB 1 29 CYS H 3.832 . 3.832 3.267 3.026 3.394 . 0 0 "[ . 1 . 2]" 1
315 1 25 TYR QD 1 26 LYS H 4.400 . 4.400 4.472 4.414 4.533 0.133 4 0 "[ . 1 . 2]" 1
316 1 25 TYR QD 1 29 CYS H 4.400 . 4.400 4.249 4.079 4.409 0.009 16 0 "[ . 1 . 2]" 1
317 1 25 TYR QD 1 29 CYS QB 4.152 . 4.152 3.303 3.174 3.385 . 0 0 "[ . 1 . 2]" 1
318 1 26 LYS H 1 26 LYS HA 3.008 . 3.008 2.870 2.844 2.887 . 0 0 "[ . 1 . 2]" 1
319 1 26 LYS H 1 26 LYS QB 2.896 . 2.896 2.271 2.155 2.342 . 0 0 "[ . 1 . 2]" 1
320 1 26 LYS H 1 26 LYS QD 4.080 . 4.080 4.179 3.905 4.416 0.336 2 0 "[ . 1 . 2]" 1
321 1 26 LYS H 1 26 LYS QG 3.888 . 3.888 3.284 2.730 3.953 0.065 2 0 "[ . 1 . 2]" 1
322 1 26 LYS HA 1 33 CYS QB 3.672 . 3.672 3.573 3.244 3.826 0.154 17 0 "[ . 1 . 2]" 1
323 1 26 LYS QB 1 27 THR H 3.496 . 3.496 3.260 3.017 3.458 . 0 0 "[ . 1 . 2]" 1
324 1 26 LYS QB 1 27 THR HA 4.152 . 4.152 4.164 4.124 4.214 0.062 2 0 "[ . 1 . 2]" 1
325 1 27 THR H 1 27 THR HB 3.160 . 3.160 3.040 2.924 3.123 . 0 0 "[ . 1 . 2]" 1
326 1 27 THR H 1 27 THR MG 3.680 . 3.680 1.985 1.880 2.114 . 0 0 "[ . 1 . 2]" 1
327 1 27 THR HA 1 27 THR MG 2.944 . 2.944 3.189 3.186 3.194 0.250 10 0 "[ . 1 . 2]" 1
328 1 27 THR HA 1 29 CYS H 4.400 . 4.400 4.407 4.209 4.537 0.137 6 0 "[ . 1 . 2]" 1
329 1 27 THR HA 1 30 ALA H 4.400 . 4.400 4.129 3.835 4.305 . 0 0 "[ . 1 . 2]" 1
330 1 27 THR HA 1 30 ALA MB 3.488 . 3.488 3.116 2.775 3.307 . 0 0 "[ . 1 . 2]" 1
331 1 27 THR HB 1 28 ASN QD . . 3.840 4.180 4.143 4.216 0.376 14 0 "[ . 1 . 2]" 1
332 1 27 THR MG 1 28 ASN HA 4.400 . 4.400 3.613 3.317 3.855 . 0 0 "[ . 1 . 2]" 1
333 1 27 THR MG 1 28 ASN QD 3.560 . 3.560 1.753 1.728 1.799 0.072 6 0 "[ . 1 . 2]" 1
334 1 27 THR MG 1 29 CYS H 4.400 . 4.400 4.516 4.431 4.592 0.192 2 0 "[ . 1 . 2]" 1
335 1 28 ASN H 1 28 ASN QB 2.984 . 2.984 2.515 2.426 2.600 . 0 0 "[ . 1 . 2]" 1
336 1 28 ASN H 1 29 CYS H 3.064 . 3.064 1.766 1.691 1.906 0.109 6 0 "[ . 1 . 2]" 1
337 1 28 ASN HA 1 28 ASN QD 4.152 . 4.152 3.291 3.195 3.481 . 0 0 "[ . 1 . 2]" 1
338 1 28 ASN HA 1 29 CYS H 4.032 . 4.032 3.564 3.534 3.587 . 0 0 "[ . 1 . 2]" 1
339 1 28 ASN HA 1 30 ALA H 4.312 . 4.312 4.141 4.036 4.261 . 0 0 "[ . 1 . 2]" 1
340 1 28 ASN QB 1 28 ASN QD 2.776 . 2.776 2.378 2.327 2.420 . 0 0 "[ . 1 . 2]" 1
341 1 28 ASN QB 1 29 CYS H 3.984 . 3.984 2.886 2.793 2.990 . 0 0 "[ . 1 . 2]" 1
342 1 29 CYS H 1 29 CYS QB . . 3.184 2.620 2.580 2.677 . 0 0 "[ . 1 . 2]" 1
343 1 29 CYS H 1 30 ALA H 3.208 . 3.208 2.744 2.624 2.915 . 0 0 "[ . 1 . 2]" 1
344 1 29 CYS HA 1 30 ALA H 3.168 . 3.168 2.776 2.699 2.828 . 0 0 "[ . 1 . 2]" 1
345 1 29 CYS HA 1 30 ALA MB 4.400 . 4.400 4.461 4.418 4.496 0.096 13 0 "[ . 1 . 2]" 1
346 1 29 CYS HA 1 31 LYS QB 4.400 . 4.400 4.223 4.063 4.798 0.398 18 0 "[ . 1 . 2]" 1
347 1 29 CYS HA 1 32 THR H 4.400 . 4.400 3.325 3.234 3.406 . 0 0 "[ . 1 . 2]" 1
348 1 29 CYS HA 1 32 THR HB 4.352 . 4.352 3.983 3.750 4.313 . 0 0 "[ . 1 . 2]" 1
349 1 29 CYS QB 1 30 ALA H 4.152 . 4.152 3.936 3.909 3.955 . 0 0 "[ . 1 . 2]" 1
350 1 29 CYS QB 1 32 THR H 3.856 . 3.856 3.081 2.797 3.292 . 0 0 "[ . 1 . 2]" 1
351 1 29 CYS QB 1 32 THR HB 3.256 . 3.256 1.976 1.864 2.115 . 0 0 "[ . 1 . 2]" 1
352 1 29 CYS QB 1 32 THR MG 3.672 . 3.672 3.456 3.355 3.654 . 0 0 "[ . 1 . 2]" 1
353 1 30 ALA H 1 30 ALA HA 3.112 . 3.112 2.808 2.797 2.833 . 0 0 "[ . 1 . 2]" 1
354 1 30 ALA H 1 30 ALA MB 2.680 . 2.680 2.184 2.079 2.268 . 0 0 "[ . 1 . 2]" 1
355 1 30 ALA H 1 31 LYS H 3.256 . 3.256 2.627 2.537 2.669 . 0 0 "[ . 1 . 2]" 1
356 1 30 ALA H 1 32 THR H 4.400 . 4.400 4.233 4.105 4.304 . 0 0 "[ . 1 . 2]" 1
357 1 30 ALA HA 1 31 LYS H 3.888 . 3.888 3.591 3.492 3.613 . 0 0 "[ . 1 . 2]" 1
358 1 30 ALA HA 1 33 CYS QB 3.520 . 3.520 2.092 1.921 2.486 . 0 0 "[ . 1 . 2]" 1
359 1 30 ALA HA 1 34 GLY H 4.400 . 4.400 3.689 3.386 3.849 . 0 0 "[ . 1 . 2]" 1
360 1 30 ALA HA 1 35 GLU QB 3.400 . 3.400 3.128 2.729 3.554 0.154 12 0 "[ . 1 . 2]" 1
361 1 30 ALA HA 1 35 GLU QG 3.848 . 3.848 2.959 2.457 3.931 0.083 10 0 "[ . 1 . 2]" 1
362 1 30 ALA MB 1 31 LYS H 3.440 . 3.440 2.761 2.612 3.017 . 0 0 "[ . 1 . 2]" 1
363 1 30 ALA MB 1 32 THR H 4.400 . 4.400 4.649 4.588 4.753 0.353 18 0 "[ . 1 . 2]" 1
364 1 30 ALA MB 1 34 GLY H 4.024 . 4.024 4.168 4.021 4.268 0.244 6 0 "[ . 1 . 2]" 1
365 1 31 LYS H 1 31 LYS QB 3.064 . 3.064 2.340 2.263 2.885 . 0 0 "[ . 1 . 2]" 1
366 1 31 LYS H 1 31 LYS QD 4.400 . 4.400 4.386 3.717 4.471 0.071 19 0 "[ . 1 . 2]" 1
367 1 31 LYS H 1 32 THR H 2.800 . 2.800 2.699 2.538 2.755 . 0 0 "[ . 1 . 2]" 1
368 1 31 LYS H 1 33 CYS H 4.184 . 4.184 3.899 3.689 4.004 . 0 0 "[ . 1 . 2]" 1
369 1 31 LYS HA 1 31 LYS QG 3.000 . 3.000 2.507 2.380 3.279 0.279 18 0 "[ . 1 . 2]" 1
370 1 31 LYS HA 1 32 THR H 3.864 . 3.864 3.626 3.599 3.639 . 0 0 "[ . 1 . 2]" 1
371 1 31 LYS QB 1 32 THR H 2.960 . 2.960 2.595 2.489 3.261 0.301 18 0 "[ . 1 . 2]" 1
372 1 31 LYS QD 1 32 THR H 4.400 . 4.400 4.499 4.150 4.578 0.178 11 0 "[ . 1 . 2]" 1
373 1 31 LYS QG 1 32 THR H 3.792 . 3.792 3.572 1.923 3.884 0.092 11 0 "[ . 1 . 2]" 1
374 1 31 LYS QG 1 32 THR HA 4.152 . 4.152 3.681 3.516 4.217 0.065 20 0 "[ . 1 . 2]" 1
375 1 32 THR H 1 32 THR HB 2.784 . 2.784 2.522 2.481 2.539 . 0 0 "[ . 1 . 2]" 1
376 1 32 THR H 1 32 THR MG 3.728 . 3.728 3.802 3.790 3.810 0.082 17 0 "[ . 1 . 2]" 1
377 1 32 THR H 1 33 CYS H 3.112 . 3.112 2.459 2.260 2.565 . 0 0 "[ . 1 . 2]" 1
378 1 32 THR H 1 33 CYS QB 4.152 . 4.152 4.453 4.298 4.532 0.380 14 0 "[ . 1 . 2]" 1
379 1 32 THR H 1 34 GLY H 4.400 . 4.400 3.980 3.833 4.086 . 0 0 "[ . 1 . 2]" 1
380 1 32 THR HA 1 32 THR MG 2.928 . 2.928 2.409 2.384 2.429 . 0 0 "[ . 1 . 2]" 1
381 1 32 THR HA 1 33 CYS H 3.832 . 3.832 3.594 3.572 3.616 . 0 0 "[ . 1 . 2]" 1
382 1 32 THR HA 1 34 GLY H 4.400 . 4.400 4.242 4.160 4.364 . 0 0 "[ . 1 . 2]" 1
383 1 32 THR HB 1 33 CYS H 3.080 . 3.080 2.721 2.659 2.850 . 0 0 "[ . 1 . 2]" 1
384 1 32 THR MG 1 33 CYS H 3.656 . 3.656 3.610 3.570 3.670 0.014 6 0 "[ . 1 . 2]" 1
385 1 32 THR MG 1 33 CYS HA 4.128 . 4.128 3.432 3.376 3.482 . 0 0 "[ . 1 . 2]" 1
386 1 33 CYS H 1 33 CYS QB 2.664 . 2.664 2.391 2.148 2.454 . 0 0 "[ . 1 . 2]" 1
387 1 33 CYS H 1 34 GLY H 3.168 . 3.168 2.685 2.636 2.735 . 0 0 "[ . 1 . 2]" 1
388 1 33 CYS QB 1 34 GLY H 4.152 . 4.152 2.609 2.521 2.757 . 0 0 "[ . 1 . 2]" 1
389 1 34 GLY H 1 34 GLY QA . . 2.792 2.271 2.211 2.377 . 0 0 "[ . 1 . 2]" 1
390 1 34 GLY H 1 35 GLU H 2.808 . 2.808 2.010 1.804 2.474 . 0 0 "[ . 1 . 2]" 1
391 1 34 GLY QA 1 35 GLU H . . 3.440 2.893 2.415 2.958 . 0 0 "[ . 1 . 2]" 1
392 1 35 GLU H 1 35 GLU QB 3.120 . 3.120 2.446 2.371 2.714 . 0 0 "[ . 1 . 2]" 1
393 1 35 GLU H 1 35 GLU QG . . 3.480 2.496 2.382 3.555 0.075 12 0 "[ . 1 . 2]" 1
394 1 35 GLU HA 1 35 GLU QG 3.568 . 3.568 2.885 2.381 2.996 . 0 0 "[ . 1 . 2]" 1
395 1 35 GLU HA 1 36 CYS H 4.112 . 4.112 3.401 2.222 3.609 . 0 0 "[ . 1 . 2]" 1
396 1 35 GLU QB 1 36 CYS H 3.416 . 3.416 2.710 2.416 3.340 . 0 0 "[ . 1 . 2]" 1
397 1 35 GLU QG 1 36 CYS H 4.152 . 4.152 4.212 4.177 4.352 0.200 7 0 "[ . 1 . 2]" 1
398 1 36 CYS H 1 36 CYS QB . . 3.296 2.565 2.180 3.147 . 0 0 "[ . 1 . 2]" 1
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