NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644667 |
6qk5   |
34355 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qk5
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 453
_Distance_constraint_stats_list.Viol_count 790
_Distance_constraint_stats_list.Viol_total 2237.201
_Distance_constraint_stats_list.Viol_max 1.810
_Distance_constraint_stats_list.Viol_rms 0.0712
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.1416
_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 4 LYS 3.951 0.730 7 2 "[ . + 1 . -2]"
1 5 GLY 3.951 0.730 7 2 "[ . + 1 . -2]"
1 6 LYS 0.794 0.254 14 0 "[ . 1 . 2]"
1 7 GLY 0.794 0.254 14 0 "[ . 1 . 2]"
1 8 GLU 2.742 0.520 14 2 "[ . 1- +. 2]"
1 9 LYS 0.488 0.193 8 0 "[ . 1 . 2]"
1 10 CYS 3.948 0.520 14 2 "[ . 1- +. 2]"
1 11 THR 16.602 1.810 2 13 "[ +* * ***-* *** **]"
1 12 SER 0.340 0.180 1 0 "[ . 1 . 2]"
1 13 ALA 1.646 0.180 9 0 "[ . 1 . 2]"
1 14 CYS 1.971 0.215 17 0 "[ . 1 . 2]"
1 15 ARG 11.970 1.810 2 12 "[ +* - ***1* *** **]"
1 16 SER 2.727 0.376 16 0 "[ . 1 . 2]"
1 17 GLU 2.817 0.376 16 0 "[ . 1 . 2]"
1 18 PRO 0.344 0.176 17 0 "[ . 1 . 2]"
1 19 CYS 0.994 0.151 6 0 "[ . 1 . 2]"
1 20 GLN 0.948 0.168 7 0 "[ . 1 . 2]"
1 21 CYS 12.891 0.925 10 7 "[ . * + * * - **]"
1 22 GLY 0.656 0.128 15 0 "[ . 1 . 2]"
1 23 SER 0.254 0.101 6 0 "[ . 1 . 2]"
1 24 LYS 11.131 0.925 10 9 "[ . * + ** **- **]"
1 25 CYS 0.989 0.644 12 1 "[ . 1 + . 2]"
1 26 GLN 7.110 0.755 12 3 "[ . - + .* 2]"
1 27 CYS 1.481 0.351 10 0 "[ . 1 . 2]"
1 28 GLY 1.912 0.183 9 0 "[ . 1 . 2]"
1 29 GLU 1.789 0.404 9 0 "[ . 1 . 2]"
1 30 GLY 1.361 0.404 9 0 "[ . 1 . 2]"
1 31 CYS 3.461 0.384 5 0 "[ . 1 . 2]"
1 32 THR 1.555 0.239 8 0 "[ . 1 . 2]"
1 33 CYS 0.934 0.197 17 0 "[ . 1 . 2]"
1 34 ALA 2.016 0.245 3 0 "[ . 1 . 2]"
1 35 ALA 5.192 0.229 8 0 "[ . 1 . 2]"
1 36 CYS 6.580 0.363 1 0 "[ . 1 . 2]"
1 37 LYS 6.784 0.384 5 0 "[ . 1 . 2]"
1 38 THR 1.876 0.225 15 0 "[ . 1 . 2]"
1 39 CYS 0.971 0.276 5 0 "[ . 1 . 2]"
1 40 ASN 0.541 0.173 13 0 "[ . 1 . 2]"
1 41 CYS 0.432 0.118 15 0 "[ . 1 . 2]"
1 42 THR 2.867 0.275 8 0 "[ . 1 . 2]"
1 43 SER 5.852 0.403 8 0 "[ . 1 . 2]"
1 44 ASP 0.613 0.176 15 0 "[ . 1 . 2]"
1 45 GLY 2.373 0.136 10 0 "[ . 1 . 2]"
1 46 CYS 2.884 0.136 10 0 "[ . 1 . 2]"
1 47 LYS 3.037 0.142 6 0 "[ . 1 . 2]"
1 48 CYS 2.320 0.283 5 0 "[ . 1 . 2]"
1 49 GLY 2.392 0.192 6 0 "[ . 1 . 2]"
1 50 LYS 14.605 1.044 18 17 "[***** ** **** *-*+**]"
1 51 GLU 14.462 1.044 18 17 "[***** ** **** *-*+**]"
1 52 CYS 9.096 1.401 5 8 "[*- + * ** *. *2]"
1 53 THR 7.587 0.403 8 0 "[ . 1 . 2]"
1 54 GLY 0.785 0.215 14 0 "[ . 1 . 2]"
1 55 PRO 0.210 0.163 17 0 "[ . 1 . 2]"
1 56 ASP 9.299 1.401 5 8 "[*- + * ** *. *2]"
1 57 SER 0.466 0.184 14 0 "[ . 1 . 2]"
1 58 CYS 1.441 0.238 1 0 "[ . 1 . 2]"
1 59 LYS 0.121 0.054 16 0 "[ . 1 . 2]"
1 60 CYS 1.277 0.238 1 0 "[ . 1 . 2]"
1 61 GLY 0.794 0.296 18 0 "[ . 1 . 2]"
1 62 SER 2.599 0.482 15 0 "[ . 1 . 2]"
1 63 SER 0.009 0.009 18 0 "[ . 1 . 2]"
1 64 CYS 3.827 0.339 18 0 "[ . 1 . 2]"
1 65 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 CYS 0.656 0.173 8 0 "[ . 1 . 2]"
1 67 LYS 7.063 0.482 15 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 50 LYS HA 1 51 GLU H . . 3.390 3.262 3.155 3.360 . 0 0 "[ . 1 . 2]" 1
2 1 51 GLU H 1 51 GLU HA . . 2.620 2.250 2.231 2.275 . 0 0 "[ . 1 . 2]" 1
3 1 49 GLY HA2 1 51 GLU H . . 4.440 3.262 3.054 3.415 . 0 0 "[ . 1 . 2]" 1
4 1 46 CYS QB 1 51 GLU H . . 4.560 3.097 2.925 3.286 . 0 0 "[ . 1 . 2]" 1
5 1 51 GLU H 1 53 THR MG . . 5.290 4.283 3.949 5.301 0.011 5 0 "[ . 1 . 2]" 1
6 1 28 GLY H 1 29 GLU H . . 4.830 4.013 2.675 4.602 . 0 0 "[ . 1 . 2]" 1
7 1 35 ALA H 1 37 LYS HA . . 5.500 5.650 5.537 5.729 0.229 8 0 "[ . 1 . 2]" 1
8 1 34 ALA HA 1 35 ALA H . . 3.420 3.044 2.864 3.228 . 0 0 "[ . 1 . 2]" 1
9 1 35 ALA H 1 35 ALA MB . . 2.850 2.449 2.347 2.604 . 0 0 "[ . 1 . 2]" 1
10 1 35 ALA H 1 38 THR MG . . 5.500 4.734 3.501 5.503 0.003 5 0 "[ . 1 . 2]" 1
11 1 35 ALA H 1 37 LYS H . . 3.600 3.004 2.822 3.291 . 0 0 "[ . 1 . 2]" 1
12 1 35 ALA H 1 36 CYS H . . 2.600 2.328 2.046 2.604 0.004 5 0 "[ . 1 . 2]" 1
13 1 35 ALA H 1 36 CYS HA . . 4.970 4.769 4.572 4.954 . 0 0 "[ . 1 . 2]" 1
14 1 16 SER HA 1 17 GLU H . . 2.850 2.421 2.294 2.638 . 0 0 "[ . 1 . 2]" 1
15 1 51 GLU HA 1 52 CYS H . . 3.240 2.949 2.799 3.072 . 0 0 "[ . 1 . 2]" 1
16 1 50 LYS QG 1 52 CYS H . . 5.500 4.640 4.369 4.899 . 0 0 "[ . 1 . 2]" 1
17 1 52 CYS H 1 53 THR MG . . 4.420 3.719 3.536 3.944 . 0 0 "[ . 1 . 2]" 1
18 1 58 CYS HA 1 59 LYS H . . 2.790 2.128 2.070 2.180 . 0 0 "[ . 1 . 2]" 1
19 1 59 LYS H 1 60 CYS HA . . 4.980 4.629 4.486 4.975 . 0 0 "[ . 1 . 2]" 1
20 1 59 LYS H 1 59 LYS QG . . 3.480 2.594 2.170 2.919 . 0 0 "[ . 1 . 2]" 1
21 1 9 LYS H 1 10 CYS HA . . 5.500 4.735 4.167 5.231 . 0 0 "[ . 1 . 2]" 1
22 1 8 GLU HA 1 9 LYS H . . 4.000 2.908 2.094 3.549 . 0 0 "[ . 1 . 2]" 1
23 1 9 LYS H 1 9 LYS QB . . 3.740 2.712 2.390 3.367 . 0 0 "[ . 1 . 2]" 1
24 1 59 LYS HA 1 60 CYS H . . 3.370 3.233 3.041 3.424 0.054 16 0 "[ . 1 . 2]" 1
25 1 20 GLN HA 1 21 CYS H . . 3.360 3.089 3.003 3.199 . 0 0 "[ . 1 . 2]" 1
26 1 19 CYS HA 1 21 CYS H . . 3.890 3.643 3.448 3.890 . 0 0 "[ . 1 . 2]" 1
27 1 21 CYS H 1 21 CYS HA . . 2.860 2.829 2.787 2.869 0.009 18 0 "[ . 1 . 2]" 1
28 1 20 GLN QB 1 21 CYS H . . 4.050 3.591 3.485 3.705 . 0 0 "[ . 1 . 2]" 1
29 1 59 LYS QG 1 60 CYS H . . 4.930 4.313 4.028 4.538 . 0 0 "[ . 1 . 2]" 1
30 1 13 ALA MB 1 21 CYS H . . 3.580 3.415 2.774 3.692 0.112 19 0 "[ . 1 . 2]" 1
31 1 20 GLN H 1 21 CYS H . . 2.580 2.380 2.214 2.593 0.013 9 0 "[ . 1 . 2]" 1
32 1 14 CYS HA 1 21 CYS H . . 3.560 3.160 2.649 3.634 0.074 4 0 "[ . 1 . 2]" 1
33 1 15 ARG H 1 15 ARG HA . . 2.910 2.877 2.842 2.912 0.002 6 0 "[ . 1 . 2]" 1
34 1 12 SER HA 1 15 ARG H . . 3.920 3.376 3.263 3.575 . 0 0 "[ . 1 . 2]" 1
35 1 14 CYS QB 1 15 ARG H . . 3.200 2.734 2.546 2.888 . 0 0 "[ . 1 . 2]" 1
36 1 10 CYS QB 1 15 ARG H . . 5.390 3.802 3.452 4.060 . 0 0 "[ . 1 . 2]" 1
37 1 13 ALA MB 1 15 ARG H . . 5.380 4.344 4.178 4.524 . 0 0 "[ . 1 . 2]" 1
38 1 52 CYS QB 1 53 THR H . . 4.780 3.105 2.856 3.333 . 0 0 "[ . 1 . 2]" 1
39 1 53 THR H 1 53 THR MG . . 4.480 2.646 2.573 3.095 . 0 0 "[ . 1 . 2]" 1
40 1 64 CYS HA 1 66 CYS H . . 4.280 4.236 4.067 4.384 0.104 15 0 "[ . 1 . 2]" 1
41 1 66 CYS H 1 67 LYS QB . . 5.280 4.455 4.204 4.607 . 0 0 "[ . 1 . 2]" 1
42 1 66 CYS H 1 67 LYS HG2 . . 4.040 3.445 3.094 3.644 . 0 0 "[ . 1 . 2]" 1
43 1 66 CYS H 1 67 LYS H . . 2.800 2.527 2.128 2.740 . 0 0 "[ . 1 . 2]" 1
44 1 10 CYS HA 1 14 CYS H . . 5.500 5.338 4.947 5.715 0.215 17 0 "[ . 1 . 2]" 1
45 1 14 CYS H 1 21 CYS HA . . 4.750 4.449 3.758 4.856 0.106 4 0 "[ . 1 . 2]" 1
46 1 14 CYS H 1 14 CYS QB . . 2.600 2.246 2.214 2.318 . 0 0 "[ . 1 . 2]" 1
47 1 13 ALA MB 1 14 CYS H . . 2.880 2.443 2.298 2.691 . 0 0 "[ . 1 . 2]" 1
48 1 14 CYS H 1 20 GLN H . . 4.730 4.480 4.194 4.717 . 0 0 "[ . 1 . 2]" 1
49 1 31 CYS H 1 32 THR HA . . 5.320 4.507 3.975 5.161 . 0 0 "[ . 1 . 2]" 1
50 1 31 CYS H 1 32 THR MG . . 4.480 3.893 3.009 4.719 0.239 8 0 "[ . 1 . 2]" 1
51 1 30 GLY H 1 31 CYS H . . 3.300 2.196 1.481 2.965 . 0 0 "[ . 1 . 2]" 1
52 1 29 GLU H 1 31 CYS H . . 5.500 5.156 3.664 5.676 0.176 18 0 "[ . 1 . 2]" 1
53 1 31 CYS H 1 32 THR H . . 4.730 2.553 1.766 4.541 . 0 0 "[ . 1 . 2]" 1
54 1 56 ASP HA 1 57 SER H . . 3.560 3.463 3.298 3.561 0.001 16 0 "[ . 1 . 2]" 1
55 1 55 PRO HA 1 57 SER H . . 4.780 4.192 3.617 4.743 . 0 0 "[ . 1 . 2]" 1
56 1 57 SER H 1 57 SER HB3 . . 3.980 3.515 2.522 3.898 . 0 0 "[ . 1 . 2]" 1
57 1 55 PRO QB 1 57 SER H . . 5.500 4.928 4.437 5.459 . 0 0 "[ . 1 . 2]" 1
58 1 57 SER H 1 58 CYS H . . 2.730 2.392 2.088 2.655 . 0 0 "[ . 1 . 2]" 1
59 1 54 GLY H 1 57 SER H . . 5.270 4.703 4.397 5.175 . 0 0 "[ . 1 . 2]" 1
60 1 16 SER H 1 16 SER HA . . 2.910 2.890 2.798 2.934 0.024 9 0 "[ . 1 . 2]" 1
61 1 14 CYS QB 1 16 SER H . . 5.500 4.494 4.386 4.579 . 0 0 "[ . 1 . 2]" 1
62 1 16 SER H 1 20 GLN QG . . 4.420 4.250 4.151 4.312 . 0 0 "[ . 1 . 2]" 1
63 1 13 ALA MB 1 16 SER H . . 4.860 4.650 4.516 4.761 . 0 0 "[ . 1 . 2]" 1
64 1 14 CYS HA 1 16 SER H . . 4.290 3.626 3.469 3.836 . 0 0 "[ . 1 . 2]" 1
65 1 16 SER H 1 20 GLN H . . 4.530 3.713 3.349 4.232 . 0 0 "[ . 1 . 2]" 1
66 1 16 SER H 1 17 GLU H . . 4.750 4.549 4.460 4.610 . 0 0 "[ . 1 . 2]" 1
67 1 13 ALA H 1 16 SER H . . 5.280 5.049 4.762 5.343 0.063 1 0 "[ . 1 . 2]" 1
68 1 11 THR HA 1 13 ALA H . . 4.580 4.318 4.099 4.511 . 0 0 "[ . 1 . 2]" 1
69 1 13 ALA H 1 21 CYS HA . . 5.500 5.460 4.951 5.680 0.180 9 0 "[ . 1 . 2]" 1
70 1 13 ALA H 1 14 CYS QB . . 5.140 4.448 4.290 4.529 . 0 0 "[ . 1 . 2]" 1
71 1 13 ALA H 1 20 GLN QB . . 5.500 4.740 4.504 4.992 . 0 0 "[ . 1 . 2]" 1
72 1 13 ALA H 1 13 ALA MB . . 3.000 2.229 2.205 2.247 . 0 0 "[ . 1 . 2]" 1
73 1 13 ALA H 1 14 CYS H . . 3.190 2.681 2.545 2.781 . 0 0 "[ . 1 . 2]" 1
74 1 13 ALA H 1 14 CYS HA . . 5.500 5.284 5.174 5.366 . 0 0 "[ . 1 . 2]" 1
75 1 60 CYS HA 1 61 GLY H . . 2.960 2.279 2.085 2.416 . 0 0 "[ . 1 . 2]" 1
76 1 61 GLY H 1 64 CYS H . . 5.250 4.975 4.207 5.546 0.296 18 0 "[ . 1 . 2]" 1
77 1 60 CYS H 1 61 GLY H . . 4.700 4.507 4.300 4.623 . 0 0 "[ . 1 . 2]" 1
78 1 55 PRO QD 1 56 ASP H . . 4.320 2.826 2.093 3.057 . 0 0 "[ . 1 . 2]" 1
79 1 52 CYS QB 1 56 ASP H . . 5.500 5.929 5.267 6.901 1.401 5 8 "[*- + * ** *. *2]" 1
80 1 55 PRO QG 1 56 ASP H . . 3.170 2.653 2.331 3.189 0.019 14 0 "[ . 1 . 2]" 1
81 1 55 PRO QB 1 56 ASP H . . 3.990 3.234 2.664 3.542 . 0 0 "[ . 1 . 2]" 1
82 1 56 ASP H 1 57 SER H . . 3.290 2.571 2.277 2.810 . 0 0 "[ . 1 . 2]" 1
83 1 56 ASP H 1 58 CYS H . . 4.420 3.882 3.443 4.174 . 0 0 "[ . 1 . 2]" 1
84 1 54 GLY H 1 56 ASP H . . 5.500 5.284 4.844 5.715 0.215 14 0 "[ . 1 . 2]" 1
85 1 10 CYS HA 1 11 THR H . . 2.460 2.217 2.073 2.358 . 0 0 "[ . 1 . 2]" 1
86 1 11 THR H 1 27 CYS HA . . 3.680 3.011 2.163 3.541 . 0 0 "[ . 1 . 2]" 1
87 1 11 THR H 1 14 CYS QB . . 3.720 2.780 2.451 2.944 . 0 0 "[ . 1 . 2]" 1
88 1 11 THR H 1 11 THR MG . . 2.660 2.358 1.842 2.578 . 0 0 "[ . 1 . 2]" 1
89 1 11 THR H 1 14 CYS HA . . 5.500 5.465 5.185 5.606 0.106 18 0 "[ . 1 . 2]" 1
90 1 11 THR H 1 13 ALA H . . 5.220 4.603 4.299 4.968 . 0 0 "[ . 1 . 2]" 1
91 1 47 LYS HA 1 49 GLY H . . 4.700 4.673 4.430 4.784 0.084 12 0 "[ . 1 . 2]" 1
92 1 49 GLY H 1 49 GLY HA2 . . 2.570 2.426 2.369 2.485 . 0 0 "[ . 1 . 2]" 1
93 1 46 CYS QB 1 49 GLY H . . 4.760 3.221 2.957 3.481 . 0 0 "[ . 1 . 2]" 1
94 1 49 GLY H 1 50 LYS QB . . 4.840 4.290 4.159 4.472 . 0 0 "[ . 1 . 2]" 1
95 1 49 GLY H 1 50 LYS QG . . 5.010 4.019 3.834 4.203 . 0 0 "[ . 1 . 2]" 1
96 1 47 LYS H 1 49 GLY H . . 4.160 3.811 3.610 4.048 . 0 0 "[ . 1 . 2]" 1
97 1 48 CYS H 1 49 GLY H . . 2.570 2.258 2.120 2.383 . 0 0 "[ . 1 . 2]" 1
98 1 45 GLY HA2 1 46 CYS H . . 2.440 2.128 2.091 2.194 . 0 0 "[ . 1 . 2]" 1
99 1 46 CYS H 1 46 CYS QB . . 2.450 2.236 2.201 2.257 . 0 0 "[ . 1 . 2]" 1
100 1 46 CYS H 1 53 THR MG . . 3.170 2.793 2.365 3.126 . 0 0 "[ . 1 . 2]" 1
101 1 42 THR H 1 46 CYS H . . 5.500 5.099 4.746 5.349 . 0 0 "[ . 1 . 2]" 1
102 1 37 LYS HA 1 38 THR H . . 2.550 2.405 2.056 2.747 0.197 6 0 "[ . 1 . 2]" 1
103 1 38 THR H 1 67 LYS HA . . 4.560 4.082 3.451 4.785 0.225 15 0 "[ . 1 . 2]" 1
104 1 38 THR H 1 38 THR MG . . 3.810 2.328 1.979 2.849 . 0 0 "[ . 1 . 2]" 1
105 1 19 CYS HA 1 20 GLN H . . 2.400 2.144 2.041 2.219 . 0 0 "[ . 1 . 2]" 1
106 1 20 GLN H 1 21 CYS HA . . 4.550 4.471 4.291 4.662 0.112 9 0 "[ . 1 . 2]" 1
107 1 14 CYS QB 1 20 GLN H . . 5.420 4.859 4.597 5.066 . 0 0 "[ . 1 . 2]" 1
108 1 20 GLN H 1 20 GLN QG . . 3.490 2.580 2.313 2.771 . 0 0 "[ . 1 . 2]" 1
109 1 20 GLN H 1 20 GLN QB . . 2.920 2.514 2.396 2.631 . 0 0 "[ . 1 . 2]" 1
110 1 20 GLN H 1 35 ALA MB . . 5.440 5.363 5.034 5.608 0.168 7 0 "[ . 1 . 2]" 1
111 1 13 ALA MB 1 20 GLN H . . 3.810 3.394 2.946 3.716 . 0 0 "[ . 1 . 2]" 1
112 1 14 CYS HA 1 20 GLN H . . 3.250 3.032 2.673 3.375 0.125 5 0 "[ . 1 . 2]" 1
113 1 45 GLY H 1 45 GLY HA2 . . 2.910 2.841 2.748 2.923 0.013 12 0 "[ . 1 . 2]" 1
114 1 42 THR MG 1 45 GLY H . . 4.980 4.201 2.036 4.743 . 0 0 "[ . 1 . 2]" 1
115 1 45 GLY H 1 53 THR MG . . 3.810 3.708 3.349 3.847 0.037 17 0 "[ . 1 . 2]" 1
116 1 42 THR H 1 45 GLY H . . 3.810 3.486 3.280 3.816 0.006 4 0 "[ . 1 . 2]" 1
117 1 57 SER HA 1 58 CYS H . . 3.460 3.043 2.939 3.177 . 0 0 "[ . 1 . 2]" 1
118 1 55 PRO HA 1 58 CYS H . . 3.650 3.422 3.231 3.678 0.028 14 0 "[ . 1 . 2]" 1
119 1 58 CYS H 1 59 LYS QG . . 5.470 4.798 4.299 5.260 . 0 0 "[ . 1 . 2]" 1
120 1 58 CYS H 1 59 LYS H . . 4.700 4.450 4.253 4.547 . 0 0 "[ . 1 . 2]" 1
121 1 58 CYS H 1 60 CYS H . . 5.500 5.502 5.219 5.738 0.238 1 0 "[ . 1 . 2]" 1
122 1 42 THR HB 1 43 SER H . . 3.240 2.472 2.242 3.515 0.275 8 0 "[ . 1 . 2]" 1
123 1 43 SER H 1 53 THR HB . . 4.100 4.069 3.515 4.219 0.119 7 0 "[ . 1 . 2]" 1
124 1 43 SER H 1 43 SER HB2 . . 3.960 2.702 2.481 3.589 . 0 0 "[ . 1 . 2]" 1
125 1 42 THR MG 1 43 SER H . . 4.270 3.686 3.566 3.868 . 0 0 "[ . 1 . 2]" 1
126 1 43 SER H 1 53 THR MG . . 5.320 5.039 4.701 5.261 . 0 0 "[ . 1 . 2]" 1
127 1 43 SER H 1 45 GLY H . . 4.690 4.194 4.036 4.415 . 0 0 "[ . 1 . 2]" 1
128 1 42 THR H 1 43 SER H . . 4.640 4.478 4.391 4.581 . 0 0 "[ . 1 . 2]" 1
129 1 34 ALA H 1 35 ALA HA . . 5.080 4.774 4.274 5.129 0.049 1 0 "[ . 1 . 2]" 1
130 1 33 CYS HA 1 34 ALA H . . 3.160 2.300 2.116 2.533 . 0 0 "[ . 1 . 2]" 1
131 1 34 ALA H 1 34 ALA MB . . 2.840 2.351 2.267 2.528 . 0 0 "[ . 1 . 2]" 1
132 1 42 THR H 1 46 CYS HA . . 3.650 3.372 2.950 3.675 0.025 5 0 "[ . 1 . 2]" 1
133 1 42 THR H 1 42 THR HB . . 3.970 3.679 3.167 3.810 . 0 0 "[ . 1 . 2]" 1
134 1 41 CYS HA 1 42 THR H . . 2.790 2.219 2.132 2.408 . 0 0 "[ . 1 . 2]" 1
135 1 42 THR H 1 54 GLY QA . . 5.500 5.343 4.631 5.583 0.083 9 0 "[ . 1 . 2]" 1
136 1 42 THR H 1 45 GLY HA2 . . 5.500 5.260 4.981 5.546 0.046 4 0 "[ . 1 . 2]" 1
137 1 42 THR H 1 47 LYS QB . . 5.500 4.611 4.081 4.969 . 0 0 "[ . 1 . 2]" 1
138 1 42 THR H 1 42 THR MG . . 3.080 2.628 1.946 3.074 . 0 0 "[ . 1 . 2]" 1
139 1 42 THR H 1 53 THR MG . . 4.410 4.067 3.768 4.429 0.019 20 0 "[ . 1 . 2]" 1
140 1 42 THR H 1 47 LYS H . . 4.630 3.883 3.538 4.354 . 0 0 "[ . 1 . 2]" 1
141 1 42 THR H 1 44 ASP H . . 5.020 4.554 4.231 4.990 . 0 0 "[ . 1 . 2]" 1
142 1 36 CYS H 1 37 LYS HA . . 5.270 4.986 4.840 5.116 . 0 0 "[ . 1 . 2]" 1
143 1 35 ALA MB 1 36 CYS H . . 2.740 2.140 1.965 2.333 . 0 0 "[ . 1 . 2]" 1
144 1 36 CYS H 1 38 THR MG . . 5.500 4.790 4.225 5.242 . 0 0 "[ . 1 . 2]" 1
145 1 34 ALA H 1 36 CYS H . . 4.470 4.521 3.997 4.715 0.245 3 0 "[ . 1 . 2]" 1
146 1 41 CYS H 1 54 GLY QA . . 5.110 4.430 3.626 5.064 . 0 0 "[ . 1 . 2]" 1
147 1 41 CYS H 1 47 LYS QG . . 5.500 4.228 3.641 4.881 . 0 0 "[ . 1 . 2]" 1
148 1 41 CYS H 1 42 THR MG . . 5.450 4.873 4.638 5.453 0.003 8 0 "[ . 1 . 2]" 1
149 1 41 CYS H 1 42 THR H . . 4.660 4.551 4.476 4.599 . 0 0 "[ . 1 . 2]" 1
150 1 40 ASN H 1 41 CYS H . . 2.920 2.300 1.999 2.463 . 0 0 "[ . 1 . 2]" 1
151 1 32 THR H 1 32 THR MG . . 3.380 2.658 2.526 2.969 . 0 0 "[ . 1 . 2]" 1
152 1 38 THR HA 1 39 CYS H . . 2.550 2.431 2.154 2.645 0.095 5 0 "[ . 1 . 2]" 1
153 1 39 CYS H 1 55 PRO HA . . 4.380 3.984 2.963 4.543 0.163 17 0 "[ . 1 . 2]" 1
154 1 21 CYS HA 1 24 LYS H . . 5.040 4.996 3.433 5.965 0.925 10 7 "[ . * + * * - **]" 1
155 1 39 CYS H 1 40 ASN H . . 4.650 4.463 4.183 4.558 . 0 0 "[ . 1 . 2]" 1
156 1 24 LYS H 1 26 GLN H . . 5.500 5.513 4.730 5.762 0.262 5 0 "[ . 1 . 2]" 1
157 1 39 CYS H 1 41 CYS H . . 5.500 5.194 5.049 5.412 . 0 0 "[ . 1 . 2]" 1
158 1 39 CYS HA 1 40 ASN H . . 2.800 2.194 2.134 2.307 . 0 0 "[ . 1 . 2]" 1
159 1 40 ASN H 1 40 ASN QB . . 2.980 2.377 2.274 2.576 . 0 0 "[ . 1 . 2]" 1
160 1 40 ASN H 1 67 LYS HG2 . . 5.500 5.404 5.013 5.673 0.173 13 0 "[ . 1 . 2]" 1
161 1 38 THR MG 1 40 ASN H . . 5.500 4.479 3.893 4.898 . 0 0 "[ . 1 . 2]" 1
162 1 40 ASN H 1 66 CYS H . . 5.500 5.204 5.079 5.370 . 0 0 "[ . 1 . 2]" 1
163 1 40 ASN H 1 66 CYS HA . . 4.230 3.147 2.856 3.403 . 0 0 "[ . 1 . 2]" 1
164 1 9 LYS HA 1 10 CYS H . . 3.550 3.005 2.593 3.517 . 0 0 "[ . 1 . 2]" 1
165 1 8 GLU HA 1 10 CYS H . . 4.660 4.165 3.100 5.180 0.520 14 2 "[ . 1- +. 2]" 1
166 1 9 LYS QB 1 10 CYS H . . 4.180 3.571 2.609 3.859 . 0 0 "[ . 1 . 2]" 1
167 1 8 GLU H 1 10 CYS H . . 5.500 4.391 2.671 5.420 . 0 0 "[ . 1 . 2]" 1
168 1 9 LYS H 1 10 CYS H . . 3.050 2.538 2.013 3.243 0.193 8 0 "[ . 1 . 2]" 1
169 1 10 CYS H 1 28 GLY H . . 4.540 4.236 3.403 4.680 0.140 15 0 "[ . 1 . 2]" 1
170 1 46 CYS QB 1 50 LYS H . . 5.500 4.312 4.013 4.688 . 0 0 "[ . 1 . 2]" 1
171 1 50 LYS H 1 50 LYS QB . . 2.870 2.477 2.408 2.539 . 0 0 "[ . 1 . 2]" 1
172 1 50 LYS H 1 50 LYS QG . . 3.760 2.354 2.155 2.505 . 0 0 "[ . 1 . 2]" 1
173 1 61 GLY HA3 1 62 SER H . . 3.540 2.736 2.120 3.527 . 0 0 "[ . 1 . 2]" 1
174 1 62 SER H 1 64 CYS QB . . 5.500 4.728 4.122 5.236 . 0 0 "[ . 1 . 2]" 1
175 1 62 SER H 1 67 LYS HG2 . . 5.500 5.029 3.661 5.982 0.482 15 0 "[ . 1 . 2]" 1
176 1 62 SER H 1 64 CYS H . . 4.800 4.190 3.688 4.896 0.096 13 0 "[ . 1 . 2]" 1
177 1 35 ALA HA 1 37 LYS H . . 4.890 4.829 4.101 5.055 0.165 20 0 "[ . 1 . 2]" 1
178 1 37 LYS H 1 38 THR MG . . 4.690 4.292 3.678 4.704 0.014 17 0 "[ . 1 . 2]" 1
179 1 41 CYS HA 1 47 LYS H . . 4.930 2.714 2.522 3.029 . 0 0 "[ . 1 . 2]" 1
180 1 47 LYS H 1 47 LYS QB . . 3.000 2.439 2.349 2.566 . 0 0 "[ . 1 . 2]" 1
181 1 47 LYS H 1 53 THR MG . . 5.410 4.409 4.256 4.560 . 0 0 "[ . 1 . 2]" 1
182 1 41 CYS H 1 47 LYS H . . 5.500 4.495 4.118 4.749 . 0 0 "[ . 1 . 2]" 1
183 1 46 CYS H 1 47 LYS H . . 4.670 4.553 4.420 4.628 . 0 0 "[ . 1 . 2]" 1
184 1 25 CYS HA 1 27 CYS H . . 3.490 3.298 2.990 3.652 0.162 10 0 "[ . 1 . 2]" 1
185 1 21 CYS HA 1 27 CYS H . . 5.500 5.296 4.512 5.675 0.175 12 0 "[ . 1 . 2]" 1
186 1 11 THR MG 1 27 CYS H . . 4.150 3.957 2.987 4.501 0.351 10 0 "[ . 1 . 2]" 1
187 1 26 GLN H 1 27 CYS H . . 2.700 2.416 2.137 2.683 . 0 0 "[ . 1 . 2]" 1
188 1 11 THR H 1 27 CYS H . . 4.980 4.367 4.039 4.965 . 0 0 "[ . 1 . 2]" 1
189 1 32 THR HA 1 33 CYS H . . 3.090 2.799 2.666 3.123 0.033 8 0 "[ . 1 . 2]" 1
190 1 32 THR MG 1 33 CYS H . . 4.400 4.346 4.229 4.411 0.011 17 0 "[ . 1 . 2]" 1
191 1 32 THR H 1 33 CYS H . . 3.020 2.755 2.450 2.905 . 0 0 "[ . 1 . 2]" 1
192 1 33 CYS H 1 36 CYS H . . 5.500 5.413 4.938 5.697 0.197 17 0 "[ . 1 . 2]" 1
193 1 31 CYS H 1 33 CYS H . . 5.500 4.443 3.764 5.266 . 0 0 "[ . 1 . 2]" 1
194 1 27 CYS HA 1 28 GLY H . . 2.810 2.502 2.185 2.832 0.022 20 0 "[ . 1 . 2]" 1
195 1 9 LYS QB 1 28 GLY H . . 3.690 2.782 2.080 3.376 . 0 0 "[ . 1 . 2]" 1
196 1 27 CYS H 1 28 GLY H . . 4.670 4.504 4.296 4.605 . 0 0 "[ . 1 . 2]" 1
197 1 9 LYS H 1 28 GLY H . . 5.390 4.707 3.068 5.399 0.009 13 0 "[ . 1 . 2]" 1
198 1 63 SER H 1 63 SER HB3 . . 4.210 3.793 3.631 4.078 . 0 0 "[ . 1 . 2]" 1
199 1 63 SER H 1 64 CYS QB . . 5.500 4.347 3.726 5.049 . 0 0 "[ . 1 . 2]" 1
200 1 25 CYS H 1 25 CYS HA . . 2.930 2.234 2.215 2.254 . 0 0 "[ . 1 . 2]" 1
201 1 21 CYS HA 1 25 CYS H . . 4.990 3.804 2.839 4.680 . 0 0 "[ . 1 . 2]" 1
202 1 25 CYS H 1 27 CYS H . . 5.500 5.249 4.840 5.534 0.034 10 0 "[ . 1 . 2]" 1
203 1 25 CYS H 1 26 GLN H . . 3.910 3.379 2.914 3.560 . 0 0 "[ . 1 . 2]" 1
204 1 22 GLY H 1 25 CYS H . . 5.400 4.868 4.638 5.296 . 0 0 "[ . 1 . 2]" 1
205 1 65 SER HA 1 67 LYS H . . 4.190 3.524 3.348 3.926 . 0 0 "[ . 1 . 2]" 1
206 1 64 CYS QB 1 67 LYS H . . 3.960 3.497 2.971 3.919 . 0 0 "[ . 1 . 2]" 1
207 1 67 LYS H 1 67 LYS QB . . 2.930 2.560 2.455 2.672 . 0 0 "[ . 1 . 2]" 1
208 1 67 LYS H 1 67 LYS HG2 . . 3.060 2.610 2.394 2.982 . 0 0 "[ . 1 . 2]" 1
209 1 66 CYS HA 1 67 LYS H . . 3.420 3.201 3.010 3.330 . 0 0 "[ . 1 . 2]" 1
210 1 44 ASP H 1 44 ASP HA . . 2.900 2.868 2.808 2.918 0.018 7 0 "[ . 1 . 2]" 1
211 1 44 ASP H 1 53 THR HB . . 4.770 4.653 4.373 4.806 0.036 18 0 "[ . 1 . 2]" 1
212 1 44 ASP H 1 45 GLY HA2 . . 5.200 4.992 4.808 5.137 . 0 0 "[ . 1 . 2]" 1
213 1 42 THR MG 1 44 ASP H . . 4.370 4.020 2.427 4.285 . 0 0 "[ . 1 . 2]" 1
214 1 44 ASP H 1 53 THR MG . . 5.260 4.819 4.371 5.150 . 0 0 "[ . 1 . 2]" 1
215 1 43 SER H 1 44 ASP H . . 3.480 2.537 2.456 2.635 . 0 0 "[ . 1 . 2]" 1
216 1 64 CYS HA 1 65 SER H . . 2.700 2.457 2.397 2.538 . 0 0 "[ . 1 . 2]" 1
217 1 64 CYS QB 1 65 SER H . . 3.840 3.168 3.066 3.235 . 0 0 "[ . 1 . 2]" 1
218 1 65 SER H 1 67 LYS HG2 . . 5.380 4.970 4.716 5.243 . 0 0 "[ . 1 . 2]" 1
219 1 6 LYS HA 1 7 GLY H . . 3.460 2.542 2.103 3.459 . 0 0 "[ . 1 . 2]" 1
220 1 29 GLU HA 1 30 GLY H . . 2.790 2.487 2.105 3.194 0.404 9 0 "[ . 1 . 2]" 1
221 1 30 GLY H 1 32 THR MG . . 5.500 4.617 3.224 5.662 0.162 20 0 "[ . 1 . 2]" 1
222 1 20 GLN HA 1 22 GLY H . . 3.820 3.411 3.044 3.681 . 0 0 "[ . 1 . 2]" 1
223 1 20 GLN QB 1 22 GLY H . . 5.500 4.633 4.233 4.839 . 0 0 "[ . 1 . 2]" 1
224 1 22 GLY H 1 35 ALA MB . . 5.500 4.703 3.941 5.471 . 0 0 "[ . 1 . 2]" 1
225 1 13 ALA MB 1 22 GLY H . . 5.190 4.745 4.443 5.083 . 0 0 "[ . 1 . 2]" 1
226 1 22 GLY H 1 24 LYS H . . 5.040 4.947 4.595 5.168 0.128 15 0 "[ . 1 . 2]" 1
227 1 22 GLY H 1 36 CYS HA . . 5.340 4.529 4.002 4.982 . 0 0 "[ . 1 . 2]" 1
228 1 21 CYS H 1 22 GLY H . . 3.030 2.561 2.362 2.693 . 0 0 "[ . 1 . 2]" 1
229 1 19 CYS H 1 19 CYS HA . . 2.880 2.788 2.754 2.834 . 0 0 "[ . 1 . 2]" 1
230 1 18 PRO QG 1 19 CYS H . . 4.470 4.047 3.674 4.288 . 0 0 "[ . 1 . 2]" 1
231 1 19 CYS H 1 35 ALA MB . . 3.740 3.507 2.686 3.891 0.151 6 0 "[ . 1 . 2]" 1
232 1 19 CYS H 1 21 CYS H . . 5.500 5.439 5.188 5.627 0.127 3 0 "[ . 1 . 2]" 1
233 1 50 LYS H 1 51 GLU H . . 3.130 2.406 2.292 2.467 . 0 0 "[ . 1 . 2]" 1
234 1 47 LYS HA 1 48 CYS H . . 3.510 3.483 3.384 3.545 0.035 3 0 "[ . 1 . 2]" 1
235 1 41 CYS HA 1 48 CYS H . . 5.500 4.596 4.456 4.761 . 0 0 "[ . 1 . 2]" 1
236 1 48 CYS H 1 49 GLY HA2 . . 5.000 4.495 4.313 4.640 . 0 0 "[ . 1 . 2]" 1
237 1 47 LYS QB 1 48 CYS H . . 4.110 2.905 2.547 3.272 . 0 0 "[ . 1 . 2]" 1
238 1 48 CYS H 1 50 LYS QG . . 5.500 5.018 4.873 5.215 . 0 0 "[ . 1 . 2]" 1
239 1 48 CYS H 1 50 LYS H . . 4.540 3.861 3.758 4.006 . 0 0 "[ . 1 . 2]" 1
240 1 48 CYS H 1 66 CYS HA . . 5.500 4.831 4.500 5.367 . 0 0 "[ . 1 . 2]" 1
241 1 47 LYS H 1 48 CYS H . . 2.720 2.295 2.057 2.541 . 0 0 "[ . 1 . 2]" 1
242 1 63 SER HA 1 64 CYS H . . 3.560 3.176 2.538 3.569 0.009 18 0 "[ . 1 . 2]" 1
243 1 63 SER HB3 1 64 CYS H . . 4.740 4.275 3.025 4.503 . 0 0 "[ . 1 . 2]" 1
244 1 64 CYS H 1 64 CYS QB . . 2.830 2.346 2.274 2.531 . 0 0 "[ . 1 . 2]" 1
245 1 64 CYS H 1 67 LYS QB . . 4.660 2.840 2.066 3.450 . 0 0 "[ . 1 . 2]" 1
246 1 64 CYS H 1 67 LYS HG2 . . 4.270 3.136 2.646 3.404 . 0 0 "[ . 1 . 2]" 1
247 1 64 CYS H 1 66 CYS H . . 5.420 4.784 4.257 5.091 . 0 0 "[ . 1 . 2]" 1
248 1 53 THR HB 1 54 GLY H . . 4.670 4.390 3.715 4.470 . 0 0 "[ . 1 . 2]" 1
249 1 53 THR HA 1 54 GLY H . . 3.390 2.773 2.110 2.971 . 0 0 "[ . 1 . 2]" 1
250 1 53 THR MG 1 54 GLY H . . 4.540 4.349 4.027 4.406 . 0 0 "[ . 1 . 2]" 1
251 1 41 CYS H 1 54 GLY H . . 4.760 4.324 3.940 4.681 . 0 0 "[ . 1 . 2]" 1
252 1 53 THR H 1 54 GLY H . . 3.870 2.944 2.793 3.907 0.037 5 0 "[ . 1 . 2]" 1
253 1 25 CYS HA 1 26 GLN H . . 2.570 2.149 2.047 2.327 . 0 0 "[ . 1 . 2]" 1
254 1 26 GLN H 1 27 CYS HA . . 5.110 4.797 4.385 5.069 . 0 0 "[ . 1 . 2]" 1
255 1 21 CYS HA 1 26 GLN H . . 4.710 3.575 2.723 4.410 . 0 0 "[ . 1 . 2]" 1
256 1 14 CYS QB 1 26 GLN H . . 5.360 4.528 3.845 5.108 . 0 0 "[ . 1 . 2]" 1
257 1 11 THR H 1 26 GLN H . . 5.500 5.326 4.533 6.045 0.545 10 1 "[ . + . 2]" 1
258 1 59 LYS H 1 60 CYS H . . 2.910 2.156 1.919 2.409 . 0 0 "[ . 1 . 2]" 1
259 1 48 CYS H 1 53 THR MG . . 5.500 5.610 5.526 5.783 0.283 5 0 "[ . 1 . 2]" 1
260 1 34 ALA H 1 35 ALA H . . 3.110 2.451 1.812 2.885 . 0 0 "[ . 1 . 2]" 1
261 1 47 LYS H 1 49 GLY HA2 . . 5.500 5.553 5.480 5.640 0.140 5 0 "[ . 1 . 2]" 1
262 1 52 CYS H 1 59 LYS H . . 5.500 5.191 4.690 5.530 0.030 10 0 "[ . 1 . 2]" 1
263 1 63 SER H 1 64 CYS H . . 3.420 2.819 2.294 3.379 . 0 0 "[ . 1 . 2]" 1
264 1 44 ASP H 1 45 GLY H . . 2.870 2.430 2.147 2.638 . 0 0 "[ . 1 . 2]" 1
265 1 50 LYS H 1 52 CYS H . . 4.500 3.653 3.393 3.859 . 0 0 "[ . 1 . 2]" 1
266 1 15 ARG H 1 16 SER H . . 3.260 2.623 2.477 2.840 . 0 0 "[ . 1 . 2]" 1
267 1 49 GLY H 1 50 LYS H . . 2.960 2.159 2.021 2.285 . 0 0 "[ . 1 . 2]" 1
268 1 21 CYS H 1 36 CYS H . . 5.500 5.494 4.977 5.738 0.238 3 0 "[ . 1 . 2]" 1
269 1 61 GLY H 1 62 SER H . . 4.580 3.899 2.732 4.552 . 0 0 "[ . 1 . 2]" 1
270 1 31 CYS HA 1 32 THR MG . . 4.450 4.291 3.306 4.650 0.200 7 0 "[ . 1 . 2]" 1
271 1 31 CYS HA 1 33 CYS H . . 5.190 4.434 3.848 4.808 . 0 0 "[ . 1 . 2]" 1
272 1 30 GLY H 1 31 CYS HA . . 5.470 4.747 4.195 5.260 . 0 0 "[ . 1 . 2]" 1
273 1 11 THR MG 1 27 CYS HA . . 3.290 2.789 2.298 3.143 . 0 0 "[ . 1 . 2]" 1
274 1 64 CYS QB 1 67 LYS HG2 . . 3.520 2.300 1.928 2.547 . 0 0 "[ . 1 . 2]" 1
275 1 64 CYS QB 1 66 CYS H . . 3.060 2.857 2.646 3.017 . 0 0 "[ . 1 . 2]" 1
276 1 33 CYS HA 1 34 ALA MB . . 4.600 3.948 3.895 4.014 . 0 0 "[ . 1 . 2]" 1
277 1 33 CYS HA 1 35 ALA H . . 4.870 3.809 3.431 4.091 . 0 0 "[ . 1 . 2]" 1
278 1 33 CYS HA 1 36 CYS H . . 5.460 5.151 4.767 5.517 0.057 9 0 "[ . 1 . 2]" 1
279 1 41 CYS QB 1 53 THR HA . . 3.290 2.053 1.867 2.365 . 0 0 "[ . 1 . 2]" 1
280 1 13 ALA MB 1 20 GLN HA . . 4.670 4.125 3.887 4.390 . 0 0 "[ . 1 . 2]" 1
281 1 42 THR HA 1 43 SER HA . . 5.470 4.319 4.264 4.353 . 0 0 "[ . 1 . 2]" 1
282 1 42 THR HA 1 42 THR MG . . 3.260 2.400 2.302 3.202 . 0 0 "[ . 1 . 2]" 1
283 1 42 THR HA 1 43 SER H . . 3.420 2.425 2.284 2.515 . 0 0 "[ . 1 . 2]" 1
284 1 42 THR HA 1 44 ASP H . . 5.130 4.016 3.788 4.224 . 0 0 "[ . 1 . 2]" 1
285 1 42 THR HA 1 45 GLY H . . 5.380 4.598 4.429 4.760 . 0 0 "[ . 1 . 2]" 1
286 1 46 CYS HA 1 53 THR HA . . 3.990 2.984 2.383 3.453 . 0 0 "[ . 1 . 2]" 1
287 1 45 GLY HA2 1 46 CYS HA . . 5.490 4.336 4.303 4.366 . 0 0 "[ . 1 . 2]" 1
288 1 46 CYS HA 1 47 LYS QB . . 5.150 4.381 4.293 4.475 . 0 0 "[ . 1 . 2]" 1
289 1 46 CYS HA 1 53 THR MG . . 4.330 2.519 2.415 2.696 . 0 0 "[ . 1 . 2]" 1
290 1 46 CYS HA 1 47 LYS H . . 2.890 2.206 2.106 2.312 . 0 0 "[ . 1 . 2]" 1
291 1 46 CYS HA 1 48 CYS H . . 4.610 3.980 3.732 4.140 . 0 0 "[ . 1 . 2]" 1
292 1 41 CYS H 1 46 CYS HA . . 5.500 5.455 5.185 5.618 0.118 15 0 "[ . 1 . 2]" 1
293 1 50 LYS HA 1 50 LYS QG . . 3.400 3.001 2.913 3.104 . 0 0 "[ . 1 . 2]" 1
294 1 9 LYS QB 1 27 CYS HA . . 5.500 4.304 3.456 5.291 . 0 0 "[ . 1 . 2]" 1
295 1 10 CYS HA 1 27 CYS HA . . 3.860 2.475 2.043 3.042 . 0 0 "[ . 1 . 2]" 1
296 1 49 GLY HA2 1 50 LYS QG . . 5.500 5.089 4.940 5.224 . 0 0 "[ . 1 . 2]" 1
297 1 13 ALA MB 1 20 GLN QG . . 4.630 3.861 3.565 4.156 . 0 0 "[ . 1 . 2]" 1
298 1 20 GLN HA 1 20 GLN QG . . 3.450 2.949 2.850 3.080 . 0 0 "[ . 1 . 2]" 1
299 1 42 THR HB 1 43 SER HB2 . . 5.500 4.597 4.157 5.746 0.246 8 0 "[ . 1 . 2]" 1
300 1 42 THR HB 1 44 ASP H . . 4.400 2.630 2.385 3.928 . 0 0 "[ . 1 . 2]" 1
301 1 18 PRO HA 1 19 CYS H . . 2.910 2.474 2.291 2.702 . 0 0 "[ . 1 . 2]" 1
302 1 34 ALA HA 1 37 LYS H . . 4.760 4.431 3.799 4.900 0.140 15 0 "[ . 1 . 2]" 1
303 1 28 GLY H 1 29 GLU HA . . 5.500 5.135 4.665 5.508 0.008 19 0 "[ . 1 . 2]" 1
304 1 29 GLU HA 1 31 CYS H . . 4.210 3.354 2.821 3.805 . 0 0 "[ . 1 . 2]" 1
305 1 56 ASP HA 1 58 CYS H . . 5.010 3.921 3.555 4.139 . 0 0 "[ . 1 . 2]" 1
306 1 11 THR HB 1 13 ALA H . . 4.500 3.065 2.643 4.387 . 0 0 "[ . 1 . 2]" 1
307 1 13 ALA MB 1 20 GLN QB . . 3.740 2.247 1.923 2.644 . 0 0 "[ . 1 . 2]" 1
308 1 14 CYS H 1 20 GLN QB . . 5.500 4.747 4.516 5.019 . 0 0 "[ . 1 . 2]" 1
309 1 46 CYS QB 1 53 THR HA . . 5.190 3.907 3.419 4.288 . 0 0 "[ . 1 . 2]" 1
310 1 53 THR HA 1 53 THR MG . . 2.970 2.295 2.252 2.327 . 0 0 "[ . 1 . 2]" 1
311 1 47 LYS H 1 53 THR HA . . 5.500 4.404 3.972 4.835 . 0 0 "[ . 1 . 2]" 1
312 1 41 CYS H 1 53 THR HA . . 5.500 4.951 4.642 5.307 . 0 0 "[ . 1 . 2]" 1
313 1 45 GLY H 1 53 THR HA . . 5.320 5.036 4.495 5.262 . 0 0 "[ . 1 . 2]" 1
314 1 42 THR H 1 53 THR HA . . 4.310 3.634 3.146 3.957 . 0 0 "[ . 1 . 2]" 1
315 1 46 CYS QB 1 53 THR MG . . 3.820 2.097 1.878 2.627 . 0 0 "[ . 1 . 2]" 1
316 1 40 ASN QB 1 66 CYS HA . . 3.750 2.478 2.034 2.853 . 0 0 "[ . 1 . 2]" 1
317 1 47 LYS QB 1 66 CYS HA . . 5.500 3.567 3.130 4.252 . 0 0 "[ . 1 . 2]" 1
318 1 45 GLY HA2 1 46 CYS QB . . 4.510 4.016 3.957 4.105 . 0 0 "[ . 1 . 2]" 1
319 1 45 GLY HA2 1 53 THR MG . . 3.780 3.475 2.907 3.819 0.039 11 0 "[ . 1 . 2]" 1
320 1 9 LYS QB 1 10 CYS HA . . 5.500 4.124 3.728 4.343 . 0 0 "[ . 1 . 2]" 1
321 1 10 CYS HA 1 11 THR MG . . 4.290 3.503 3.246 3.672 . 0 0 "[ . 1 . 2]" 1
322 1 10 CYS HA 1 27 CYS H . . 5.500 4.611 4.206 5.116 . 0 0 "[ . 1 . 2]" 1
323 1 56 ASP H 1 57 SER HA . . 5.500 5.207 5.006 5.345 . 0 0 "[ . 1 . 2]" 1
324 1 50 LYS QB 1 58 CYS HA . . 5.500 4.918 4.553 5.698 0.198 5 0 "[ . 1 . 2]" 1
325 1 58 CYS HA 1 59 LYS QG . . 4.720 3.590 3.223 3.934 . 0 0 "[ . 1 . 2]" 1
326 1 58 CYS HA 1 60 CYS H . . 4.270 3.478 3.293 3.662 . 0 0 "[ . 1 . 2]" 1
327 1 57 SER H 1 58 CYS HA . . 5.500 4.452 4.078 4.720 . 0 0 "[ . 1 . 2]" 1
328 1 46 CYS QB 1 51 GLU HA . . 3.910 2.458 2.164 2.558 . 0 0 "[ . 1 . 2]" 1
329 1 51 GLU HA 1 53 THR MG . . 5.430 2.777 2.451 4.052 . 0 0 "[ . 1 . 2]" 1
330 1 43 SER HB2 1 53 THR MG . . 5.500 5.629 5.048 5.903 0.403 8 0 "[ . 1 . 2]" 1
331 1 59 LYS HA 1 59 LYS QG . . 3.150 2.848 2.466 3.129 . 0 0 "[ . 1 . 2]" 1
332 1 41 CYS HA 1 42 THR MG . . 3.760 3.476 3.374 3.583 . 0 0 "[ . 1 . 2]" 1
333 1 17 GLU H 1 18 PRO QD . . 5.200 4.556 4.447 4.703 . 0 0 "[ . 1 . 2]" 1
334 1 20 GLN QB 1 21 CYS HA . . 5.500 4.157 4.093 4.256 . 0 0 "[ . 1 . 2]" 1
335 1 13 ALA MB 1 21 CYS HA . . 3.070 2.526 2.163 2.810 . 0 0 "[ . 1 . 2]" 1
336 1 21 CYS HA 1 25 CYS HA . . 4.550 3.558 2.642 4.332 . 0 0 "[ . 1 . 2]" 1
337 1 14 CYS HA 1 21 CYS HA . . 5.500 4.458 3.618 5.171 . 0 0 "[ . 1 . 2]" 1
338 1 34 ALA MB 1 35 ALA H . . 3.910 3.477 3.286 3.609 . 0 0 "[ . 1 . 2]" 1
339 1 43 SER HA 1 53 THR MG . . 3.450 3.301 2.901 3.477 0.027 19 0 "[ . 1 . 2]" 1
340 1 15 ARG H 1 15 ARG HG3 . . 4.540 3.666 2.459 4.494 . 0 0 "[ . 1 . 2]" 1
341 1 62 SER QB 1 64 CYS H . . 5.500 4.557 4.304 4.850 . 0 0 "[ . 1 . 2]" 1
342 1 11 THR HA 1 11 THR MG . . 3.250 2.461 2.276 3.218 . 0 0 "[ . 1 . 2]" 1
343 1 11 THR MG 1 26 GLN HA . . 4.750 4.164 3.790 4.467 . 0 0 "[ . 1 . 2]" 1
344 1 55 PRO QB 1 58 CYS H . . 5.500 4.717 4.590 4.816 . 0 0 "[ . 1 . 2]" 1
345 1 67 LYS QE 1 67 LYS HG2 . . 3.680 2.383 2.189 3.122 . 0 0 "[ . 1 . 2]" 1
346 1 13 ALA HA 1 20 GLN QB . . 3.240 2.331 1.993 2.586 . 0 0 "[ . 1 . 2]" 1
347 1 13 ALA HA 1 21 CYS H . . 5.500 5.038 4.518 5.391 . 0 0 "[ . 1 . 2]" 1
348 1 13 ALA HA 1 20 GLN H . . 4.270 3.714 3.170 4.242 . 0 0 "[ . 1 . 2]" 1
349 1 13 ALA HA 1 16 SER H . . 4.570 3.832 3.651 4.024 . 0 0 "[ . 1 . 2]" 1
350 1 13 ALA HA 1 14 CYS HA . . 5.440 4.719 4.623 4.758 . 0 0 "[ . 1 . 2]" 1
351 1 23 SER HB3 1 24 LYS H . . 4.830 4.025 2.086 4.437 . 0 0 "[ . 1 . 2]" 1
352 1 52 CYS HA 1 53 THR MG . . 5.010 4.378 3.608 4.539 . 0 0 "[ . 1 . 2]" 1
353 1 39 CYS H 1 40 ASN HA . . 5.500 5.009 4.536 5.223 . 0 0 "[ . 1 . 2]" 1
354 1 17 GLU H 1 17 GLU HB3 . . 3.990 3.548 2.717 3.848 . 0 0 "[ . 1 . 2]" 1
355 1 67 LYS HA 1 67 LYS HG2 . . 3.880 3.083 2.933 3.322 . 0 0 "[ . 1 . 2]" 1
356 1 50 LYS QB 1 52 CYS H . . 4.010 2.895 2.580 3.360 . 0 0 "[ . 1 . 2]" 1
357 1 47 LYS QB 1 48 CYS HA . . 5.500 3.985 3.853 4.156 . 0 0 "[ . 1 . 2]" 1
358 1 47 LYS H 1 48 CYS HA . . 5.240 4.960 4.750 5.166 . 0 0 "[ . 1 . 2]" 1
359 1 40 ASN QB 1 42 THR MG . . 5.500 4.879 4.626 5.567 0.067 8 0 "[ . 1 . 2]" 1
360 1 40 ASN QB 1 41 CYS H . . 5.360 3.370 3.033 3.520 . 0 0 "[ . 1 . 2]" 1
361 1 39 CYS H 1 55 PRO QD . . 5.500 3.359 2.490 4.913 . 0 0 "[ . 1 . 2]" 1
362 1 38 THR MG 1 40 ASN HA . . 5.230 4.185 3.677 4.815 . 0 0 "[ . 1 . 2]" 1
363 1 35 ALA MB 1 36 CYS HA . . 4.410 3.850 3.800 3.932 . 0 0 "[ . 1 . 2]" 1
364 1 36 CYS HA 1 38 THR MG . . 5.500 3.980 3.335 4.859 . 0 0 "[ . 1 . 2]" 1
365 1 32 THR HB 1 33 CYS H . . 5.370 4.448 4.399 4.494 . 0 0 "[ . 1 . 2]" 1
366 1 32 THR HA 1 32 THR MG . . 3.140 2.315 2.238 2.355 . 0 0 "[ . 1 . 2]" 1
367 1 40 ASN H 1 67 LYS HA . . 4.880 4.239 3.937 4.654 . 0 0 "[ . 1 . 2]" 1
368 1 14 CYS HA 1 19 CYS HA . . 3.470 3.243 2.861 3.549 0.079 11 0 "[ . 1 . 2]" 1
369 1 13 ALA MB 1 14 CYS HA . . 4.820 3.816 3.781 3.868 . 0 0 "[ . 1 . 2]" 1
370 1 11 THR MG 1 14 CYS QB . . 4.900 4.100 2.135 4.657 . 0 0 "[ . 1 . 2]" 1
371 1 10 CYS HA 1 14 CYS QB . . 4.370 3.542 3.204 3.840 . 0 0 "[ . 1 . 2]" 1
372 1 14 CYS QB 1 21 CYS H . . 5.500 4.434 3.864 4.759 . 0 0 "[ . 1 . 2]" 1
373 1 41 CYS QB 1 53 THR HB . . 5.500 4.171 3.954 4.462 . 0 0 "[ . 1 . 2]" 1
374 1 46 CYS QB 1 53 THR HB . . 5.500 4.662 4.390 5.311 . 0 0 "[ . 1 . 2]" 1
375 1 45 GLY H 1 53 THR HB . . 5.170 4.432 3.772 4.763 . 0 0 "[ . 1 . 2]" 1
376 1 42 THR H 1 53 THR HB . . 5.500 4.721 4.236 5.100 . 0 0 "[ . 1 . 2]" 1
377 1 54 GLY H 1 55 PRO HA . . 5.500 4.801 4.632 5.129 . 0 0 "[ . 1 . 2]" 1
378 1 19 CYS HA 1 20 GLN QB . . 5.040 4.357 4.228 4.547 . 0 0 "[ . 1 . 2]" 1
379 1 20 GLN QG 1 21 CYS H . . 5.400 4.444 4.340 4.561 . 0 0 "[ . 1 . 2]" 1
380 1 52 CYS HA 1 59 LYS H . . 5.500 4.264 3.704 4.713 . 0 0 "[ . 1 . 2]" 1
381 1 52 CYS HA 1 54 GLY H . . 5.500 4.663 4.262 5.604 0.104 5 0 "[ . 1 . 2]" 1
382 1 4 LYS QG 1 5 GLY QA . . 4.890 4.595 3.449 5.620 0.730 7 2 "[ . + 1 . -2]" 1
383 1 5 GLY QA 1 6 LYS H . . 3.090 2.429 2.106 2.895 . 0 0 "[ . 1 . 2]" 1
384 1 6 LYS QG 1 7 GLY H . . 4.810 3.802 2.429 4.840 0.030 5 0 "[ . 1 . 2]" 1
385 1 6 LYS QG 1 7 GLY QA . . 5.340 4.845 3.404 5.594 0.254 14 0 "[ . 1 . 2]" 1
386 1 7 GLY QA 1 8 GLU QG . . 5.180 3.841 3.172 5.159 . 0 0 "[ . 1 . 2]" 1
387 1 8 GLU H 1 8 GLU QB . . 3.710 2.639 2.132 3.398 . 0 0 "[ . 1 . 2]" 1
388 1 8 GLU QB 1 10 CYS HA . . 5.340 5.112 4.346 5.801 0.461 9 0 "[ . 1 . 2]" 1
389 1 9 LYS QG 1 28 GLY H . . 5.340 4.774 3.581 5.453 0.113 17 0 "[ . 1 . 2]" 1
390 1 11 THR H 1 15 ARG QD . . 5.500 6.020 4.742 7.310 1.810 2 12 "[ +* - ***1* *** **]" 1
391 1 11 THR HB 1 12 SER QB . . 5.340 4.260 3.807 5.520 0.180 1 0 "[ . 1 . 2]" 1
392 1 16 SER HA 1 17 GLU QB . . 4.460 4.303 3.959 4.439 . 0 0 "[ . 1 . 2]" 1
393 1 16 SER QB 1 17 GLU H . . 2.940 2.789 2.169 3.316 0.376 16 0 "[ . 1 . 2]" 1
394 1 17 GLU HA 1 18 PRO QB . . 4.310 3.782 3.715 3.876 . 0 0 "[ . 1 . 2]" 1
395 1 17 GLU QB 1 18 PRO HA . . 3.540 3.256 2.762 3.716 0.176 17 0 "[ . 1 . 2]" 1
396 1 23 SER HA 1 24 LYS QG . . 5.230 4.938 4.181 5.331 0.101 6 0 "[ . 1 . 2]" 1
397 1 23 SER QB 1 24 LYS QG . . 4.510 3.659 2.890 4.596 0.086 19 0 "[ . 1 . 2]" 1
398 1 24 LYS H 1 24 LYS QG . . 3.490 2.636 1.952 3.309 . 0 0 "[ . 1 . 2]" 1
399 1 24 LYS HA 1 26 GLN QG . . 5.500 5.362 4.341 6.255 0.755 12 2 "[ . 1 + .- 2]" 1
400 1 24 LYS QG 1 25 CYS H . . 4.680 3.900 2.066 4.122 . 0 0 "[ . 1 . 2]" 1
401 1 25 CYS H 1 26 GLN QG . . 4.970 3.943 3.419 5.614 0.644 12 1 "[ . 1 + . 2]" 1
402 1 26 GLN H 1 26 GLN QG . . 4.560 2.631 2.127 3.944 . 0 0 "[ . 1 . 2]" 1
403 1 31 CYS H 1 37 LYS QD . . 4.400 4.094 3.311 4.784 0.384 5 0 "[ . 1 . 2]" 1
404 1 31 CYS QB 1 32 THR H . . 4.360 3.202 1.936 3.675 . 0 0 "[ . 1 . 2]" 1
405 1 35 ALA H 1 36 CYS QB . . 5.060 4.768 4.554 5.045 . 0 0 "[ . 1 . 2]" 1
406 1 36 CYS QB 1 37 LYS H . . 4.430 3.415 3.226 3.876 . 0 0 "[ . 1 . 2]" 1
407 1 39 CYS HA 1 67 LYS QE . . 4.110 2.758 2.181 3.778 . 0 0 "[ . 1 . 2]" 1
408 1 41 CYS QB 1 45 GLY H . . 5.500 5.163 5.008 5.363 . 0 0 "[ . 1 . 2]" 1
409 1 41 CYS QB 1 46 CYS H . . 5.110 4.716 4.513 4.853 . 0 0 "[ . 1 . 2]" 1
410 1 41 CYS QB 1 46 CYS HA . . 3.140 2.052 1.928 2.246 . 0 0 "[ . 1 . 2]" 1
411 1 41 CYS QB 1 47 LYS H . . 3.550 2.426 2.246 2.558 . 0 0 "[ . 1 . 2]" 1
412 1 42 THR H 1 44 ASP QB . . 5.500 5.137 4.450 5.676 0.176 15 0 "[ . 1 . 2]" 1
413 1 42 THR HB 1 44 ASP QB . . 5.290 3.408 2.921 4.388 . 0 0 "[ . 1 . 2]" 1
414 1 42 THR MG 1 44 ASP QB . . 5.500 3.971 2.369 4.525 . 0 0 "[ . 1 . 2]" 1
415 1 44 ASP QB 1 45 GLY H . . 3.440 2.787 2.552 3.374 . 0 0 "[ . 1 . 2]" 1
416 1 49 GLY HA2 1 50 LYS QD . . 5.340 5.325 4.787 5.532 0.192 6 0 "[ . 1 . 2]" 1
417 1 50 LYS H 1 50 LYS QD . . 5.040 3.459 3.046 3.644 . 0 0 "[ . 1 . 2]" 1
418 1 50 LYS QE 1 51 GLU H . . 5.500 6.175 5.540 6.544 1.044 18 17 "[***** ** **** *-*+**]" 1
419 1 52 CYS HA 1 57 SER QB . . 4.670 3.292 2.643 4.082 . 0 0 "[ . 1 . 2]" 1
420 1 53 THR H 1 57 SER QB . . 5.340 4.975 2.811 5.394 0.054 19 0 "[ . 1 . 2]" 1
421 1 53 THR MG 1 57 SER QB . . 5.340 5.179 4.727 5.400 0.060 2 0 "[ . 1 . 2]" 1
422 1 56 ASP H 1 56 ASP QB . . 2.780 2.404 2.228 2.653 . 0 0 "[ . 1 . 2]" 1
423 1 56 ASP H 1 57 SER QB . . 5.340 4.702 4.422 5.066 . 0 0 "[ . 1 . 2]" 1
424 1 56 ASP HA 1 56 ASP QB . . 2.600 2.344 2.180 2.421 . 0 0 "[ . 1 . 2]" 1
425 1 56 ASP QB 1 57 SER H . . 3.490 2.808 2.262 3.674 0.184 14 0 "[ . 1 . 2]" 1
426 1 56 ASP QB 1 57 SER QB . . 5.180 4.068 3.340 5.135 . 0 0 "[ . 1 . 2]" 1
427 1 57 SER QB 1 58 CYS H . . 4.380 3.679 3.531 3.762 . 0 0 "[ . 1 . 2]" 1
428 1 64 CYS H 1 67 LYS QE . . 4.740 4.830 4.263 5.079 0.339 18 0 "[ . 1 . 2]" 1
429 1 65 SER H 1 65 SER QB . . 2.930 2.459 2.244 2.772 . 0 0 "[ . 1 . 2]" 1
430 1 65 SER HA 1 65 SER QB . . 2.580 2.325 2.158 2.384 . 0 0 "[ . 1 . 2]" 1
431 1 65 SER QB 1 66 CYS H . . 3.970 3.075 2.792 3.642 . 0 0 "[ . 1 . 2]" 1
432 1 65 SER QB 1 67 LYS H . . 5.500 4.516 4.338 4.762 . 0 0 "[ . 1 . 2]" 1
433 1 66 CYS H 1 67 LYS QE . . 5.340 4.486 4.085 5.513 0.173 8 0 "[ . 1 . 2]" 1
434 1 67 LYS HA 1 67 LYS QE . . 5.010 3.333 1.976 4.184 . 0 0 "[ . 1 . 2]" 1
435 1 14 CYS H 1 21 CYS H . . 5.120 4.771 4.527 5.031 . 0 0 "[ . 1 . 2]" 1
436 1 11 THR H 1 28 GLY H . . 5.070 4.682 3.829 5.107 0.037 2 0 "[ . 1 . 2]" 1
437 1 43 SER HA 1 45 GLY H . . 4.220 4.139 3.618 4.343 0.123 12 0 "[ . 1 . 2]" 1
438 1 45 GLY H 1 46 CYS H . . 4.010 4.077 3.905 4.146 0.136 10 0 "[ . 1 . 2]" 1
439 1 34 ALA H 1 37 LYS H . . 5.370 4.774 4.303 5.108 . 0 0 "[ . 1 . 2]" 1
440 1 38 THR MG 1 39 CYS H . . 3.930 3.235 2.751 3.984 0.054 9 0 "[ . 1 . 2]" 1
441 1 33 CYS H 1 37 LYS H . . 5.180 4.262 3.511 4.674 . 0 0 "[ . 1 . 2]" 1
442 1 65 SER H 1 65 SER HA . . 2.920 2.823 2.807 2.879 . 0 0 "[ . 1 . 2]" 1
443 1 13 ALA MB 1 26 GLN H . . 4.930 4.196 3.587 4.771 . 0 0 "[ . 1 . 2]" 1
444 1 11 THR MG 1 28 GLY H . . 4.900 4.779 3.938 5.083 0.183 9 0 "[ . 1 . 2]" 1
445 1 42 THR MG 1 47 LYS H . . 5.500 5.561 5.302 5.642 0.142 6 0 "[ . 1 . 2]" 1
446 1 21 CYS H 1 36 CYS HA . . 5.500 5.627 5.246 5.863 0.363 1 0 "[ . 1 . 2]" 1
447 1 4 LYS HA 1 4 LYS QG . . 3.730 2.844 2.314 3.498 . 0 0 "[ . 1 . 2]" 1
448 1 39 CYS H 1 67 LYS QE . . 4.730 4.344 3.630 5.006 0.276 5 0 "[ . 1 . 2]" 1
449 1 43 SER QB 1 44 ASP H . . 4.160 3.089 2.724 3.755 . 0 0 "[ . 1 . 2]" 1
450 1 50 LYS QG 1 51 GLU H . . 5.360 4.315 4.175 4.425 . 0 0 "[ . 1 . 2]" 1
451 1 44 ASP HA 1 45 GLY H . . 3.500 3.489 3.276 3.532 0.032 20 0 "[ . 1 . 2]" 1
452 1 46 CYS H 1 51 GLU HA . . 4.860 4.762 4.318 4.913 0.053 10 0 "[ . 1 . 2]" 1
453 1 46 CYS H 1 51 GLU QG . . 5.340 5.345 4.998 5.428 0.088 6 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 134
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 139.788
_Distance_constraint_stats_list.Viol_max 0.702
_Distance_constraint_stats_list.Viol_rms 0.0315
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.2056
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 LYS 0.079 0.079 7 0 "[ . 1 . 2]"
1 5 GLY 0.914 0.315 7 0 "[ . 1 . 2]"
1 6 LYS 6.437 0.702 17 3 "[ .- 1 * . + 2]"
1 7 GLY 0.058 0.041 5 0 "[ . 1 . 2]"
1 8 GLU 0.058 0.041 5 0 "[ . 1 . 2]"
1 9 LYS 2.779 0.488 8 0 "[ . 1 . 2]"
1 10 CYS 0.058 0.041 5 0 "[ . 1 . 2]"
1 11 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLY 0.255 0.091 17 0 "[ . 1 . 2]"
1 29 GLU 1.593 0.488 8 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 3.580 0.702 17 3 "[ .- 1 * . + 2]"
1 32 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 3.580 0.702 17 3 "[ .- 1 * . + 2]"
1 38 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASN 0.113 0.060 11 0 "[ . 1 . 2]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 CYS 0.113 0.060 11 0 "[ . 1 . 2]"
1 49 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 SER 0.248 0.248 13 0 "[ . 1 . 2]"
1 63 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 CYS 0.134 0.082 2 0 "[ . 1 . 2]"
1 67 LYS 0.381 0.248 13 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 19 CYS QB 1 35 ALA H 5.120 . 5.120 2.409 1.947 3.065 . 0 0 "[ . 1 . 2]" 2
2 1 17 GLU H 1 20 GLN QE 5.500 . 5.500 4.075 3.757 4.734 . 0 0 "[ . 1 . 2]" 2
3 1 52 CYS QB 1 59 LYS H 3.810 . 3.810 2.408 1.860 2.686 . 0 0 "[ . 1 . 2]" 2
4 1 9 LYS H 1 10 CYS HA 5.500 . 5.500 4.255 3.136 4.885 . 0 0 "[ . 1 . 2]" 2
5 1 7 GLY QA 1 9 LYS H 4.000 . 4.000 2.797 2.092 3.424 . 0 0 "[ . 1 . 2]" 2
6 1 6 LYS QG 1 9 LYS H 4.150 . 4.150 2.873 2.161 4.245 0.095 11 0 "[ . 1 . 2]" 2
7 1 11 THR MG 1 15 ARG H 5.380 . 5.380 4.127 3.513 4.342 . 0 0 "[ . 1 . 2]" 2
8 1 66 CYS H 1 67 LYS HG3 5.220 . 5.220 5.000 4.534 5.302 0.082 2 0 "[ . 1 . 2]" 2
9 1 10 CYS HA 1 14 CYS H 5.500 . 5.500 4.477 4.337 4.592 . 0 0 "[ . 1 . 2]" 2
10 1 14 CYS H 1 15 ARG QB 5.410 . 5.410 4.178 3.846 4.565 . 0 0 "[ . 1 . 2]" 2
11 1 11 THR MG 1 14 CYS H 2.880 . 2.880 2.332 1.760 2.525 . 0 0 "[ . 1 . 2]" 2
12 1 55 PRO QB 1 57 SER H 5.500 . 5.500 4.398 4.072 4.800 . 0 0 "[ . 1 . 2]" 2
13 1 39 CYS QB 1 57 SER H 5.500 . 5.500 4.579 4.163 5.025 . 0 0 "[ . 1 . 2]" 2
14 1 13 ALA H 1 20 GLN QB 5.500 . 5.500 4.243 3.786 4.744 . 0 0 "[ . 1 . 2]" 2
15 1 11 THR MG 1 13 ALA H 3.000 . 3.000 2.200 1.980 2.239 . 0 0 "[ . 1 . 2]" 2
16 1 60 CYS QB 1 61 GLY H 3.660 . 3.660 2.692 2.360 3.354 . 0 0 "[ . 1 . 2]" 2
17 1 54 GLY QA 1 56 ASP H 4.320 . 4.320 2.653 2.082 2.861 . 0 0 "[ . 1 . 2]" 2
18 1 39 CYS QB 1 56 ASP H 5.500 . 5.500 4.562 4.393 4.828 . 0 0 "[ . 1 . 2]" 2
19 1 10 CYS QB 1 11 THR H 4.100 . 4.100 2.271 1.985 2.671 . 0 0 "[ . 1 . 2]" 2
20 1 45 GLY HA3 1 46 CYS H 3.420 . 3.420 3.111 2.959 3.246 . 0 0 "[ . 1 . 2]" 2
21 1 19 CYS QB 1 34 ALA H 4.820 . 4.820 2.930 2.161 3.739 . 0 0 "[ . 1 . 2]" 2
22 1 19 CYS QB 1 36 CYS H 4.690 . 4.690 2.531 2.055 2.950 . 0 0 "[ . 1 . 2]" 2
23 1 41 CYS H 1 54 GLY QA 5.110 . 5.110 4.054 3.408 4.594 . 0 0 "[ . 1 . 2]" 2
24 1 30 GLY QA 1 32 THR H 5.500 . 5.500 3.927 3.201 4.561 . 0 0 "[ . 1 . 2]" 2
25 1 39 CYS H 1 55 PRO HA 4.380 . 4.380 3.116 2.472 3.526 . 0 0 "[ . 1 . 2]" 2
26 1 21 CYS HA 1 24 LYS H 5.040 . 5.040 3.137 2.918 3.659 . 0 0 "[ . 1 . 2]" 2
27 1 21 CYS QB 1 24 LYS H 5.500 . 5.500 4.390 3.619 4.878 . 0 0 "[ . 1 . 2]" 2
28 1 39 CYS H 1 55 PRO QB 3.080 . 3.080 2.599 1.788 3.060 . 0 0 "[ . 1 . 2]" 2
29 1 39 CYS HA 1 40 ASN H 2.800 . 2.800 1.907 1.778 2.056 . 0 0 "[ . 1 . 2]" 2
30 1 40 ASN H 1 48 CYS QB 5.500 . 5.500 5.456 5.341 5.560 0.060 11 0 "[ . 1 . 2]" 2
31 1 38 THR HB 1 40 ASN HD22 4.820 . 4.820 2.906 2.340 3.614 . 0 0 "[ . 1 . 2]" 2
32 1 40 ASN QD 1 67 LYS QB 5.500 . 5.500 4.627 4.107 5.166 . 0 0 "[ . 1 . 2]" 2
33 1 36 CYS HA 1 40 ASN HD22 5.270 . 5.270 3.325 2.916 4.426 . 0 0 "[ . 1 . 2]" 2
34 1 7 GLY QA 1 10 CYS H 4.660 . 4.660 3.877 3.092 4.701 0.041 5 0 "[ . 1 . 2]" 2
35 1 7 GLY H 1 10 CYS H 5.500 . 5.500 4.341 2.640 5.333 . 0 0 "[ . 1 . 2]" 2
36 1 60 CYS QB 1 62 SER H 5.500 . 5.500 4.262 3.376 4.913 . 0 0 "[ . 1 . 2]" 2
37 1 62 SER H 1 64 CYS QB 5.500 . 5.500 4.149 2.885 4.889 . 0 0 "[ . 1 . 2]" 2
38 1 62 SER H 1 67 LYS QB 5.500 . 5.500 4.575 3.643 5.134 . 0 0 "[ . 1 . 2]" 2
39 1 62 SER H 1 67 LYS HG3 4.560 . 4.560 3.566 2.287 4.257 . 0 0 "[ . 1 . 2]" 2
40 1 37 LYS QG 1 62 SER H 5.500 . 5.500 4.387 3.117 5.425 . 0 0 "[ . 1 . 2]" 2
41 1 41 CYS HA 1 47 LYS H 4.930 . 4.930 2.669 2.503 2.932 . 0 0 "[ . 1 . 2]" 2
42 1 46 CYS QB 1 47 LYS H 4.080 . 4.080 3.639 3.454 3.771 . 0 0 "[ . 1 . 2]" 2
43 1 26 GLN QB 1 27 CYS H 5.500 . 5.500 3.293 2.933 3.564 . 0 0 "[ . 1 . 2]" 2
44 1 60 CYS QB 1 63 SER H 5.500 . 5.500 4.212 3.635 4.906 . 0 0 "[ . 1 . 2]" 2
45 1 11 THR MG 1 26 GLN HE21 5.500 . 5.500 3.691 2.658 4.889 . 0 0 "[ . 1 . 2]" 2
46 1 64 CYS QB 1 67 LYS H 5.390 . 5.390 3.255 2.868 3.511 . 0 0 "[ . 1 . 2]" 2
47 1 7 GLY H 1 8 GLU QG 5.500 . 5.500 3.586 2.250 4.609 . 0 0 "[ . 1 . 2]" 2
48 1 6 LYS QB 1 7 GLY H 3.920 . 3.920 2.593 1.905 3.350 . 0 0 "[ . 1 . 2]" 2
49 1 19 CYS QB 1 22 GLY H 5.500 . 5.500 3.278 2.641 3.572 . 0 0 "[ . 1 . 2]" 2
50 1 11 THR MG 1 26 GLN QE 5.500 . 5.500 3.808 2.653 4.801 . 0 0 "[ . 1 . 2]" 2
51 1 41 CYS HA 1 48 CYS H 5.500 . 5.500 3.009 2.804 3.357 . 0 0 "[ . 1 . 2]" 2
52 1 61 GLY QA 1 64 CYS H 5.470 . 5.470 3.425 2.937 3.835 . 0 0 "[ . 1 . 2]" 2
53 1 64 CYS H 1 67 LYS HG3 3.310 . 3.310 2.559 2.149 3.288 . 0 0 "[ . 1 . 2]" 2
54 1 38 THR H 1 40 ASN QD 5.500 . 5.500 4.422 4.054 5.169 . 0 0 "[ . 1 . 2]" 2
55 1 11 THR H 1 26 GLN H 5.500 . 5.500 4.781 4.259 5.168 . 0 0 "[ . 1 . 2]" 2
56 1 14 CYS H 1 15 ARG H 3.260 . 3.260 2.275 2.123 2.465 . 0 0 "[ . 1 . 2]" 2
57 1 62 SER HA 1 67 LYS HG3 3.570 . 3.570 2.211 1.837 3.818 0.248 13 0 "[ . 1 . 2]" 2
58 1 49 GLY HA3 1 50 LYS QG 4.930 . 4.930 4.478 4.294 4.664 . 0 0 "[ . 1 . 2]" 2
59 1 48 CYS H 1 49 GLY HA3 5.320 . 5.320 4.915 4.772 5.027 . 0 0 "[ . 1 . 2]" 2
60 1 33 CYS HA 1 34 ALA MB 4.600 . 4.600 3.864 3.604 3.960 . 0 0 "[ . 1 . 2]" 2
61 1 35 ALA MB 1 36 CYS HB3 5.500 . 5.500 3.560 3.127 3.769 . 0 0 "[ . 1 . 2]" 2
62 1 21 CYS H 1 36 CYS QB 5.500 . 5.500 3.484 3.320 3.877 . 0 0 "[ . 1 . 2]" 2
63 1 20 GLN HA 1 20 GLN QB 2.730 . 2.730 2.337 2.282 2.369 . 0 0 "[ . 1 . 2]" 2
64 1 42 THR H 1 47 LYS QG 5.110 . 5.110 2.844 2.364 3.209 . 0 0 "[ . 1 . 2]" 2
65 1 42 THR HA 1 43 SER HA 5.470 . 5.470 3.844 3.638 3.993 . 0 0 "[ . 1 . 2]" 2
66 1 48 CYS HB2 1 66 CYS HB2 4.690 . 4.690 1.998 1.891 2.156 . 0 0 "[ . 1 . 2]" 2
67 1 64 CYS QB 1 67 LYS HG3 4.050 . 4.050 2.991 2.636 3.588 . 0 0 "[ . 1 . 2]" 2
68 1 13 ALA MB 1 20 GLN QB 3.740 . 3.740 2.201 1.922 2.476 . 0 0 "[ . 1 . 2]" 2
69 1 11 THR H 1 26 GLN QB 5.500 . 5.500 3.600 3.120 3.954 . 0 0 "[ . 1 . 2]" 2
70 1 43 SER HB3 1 53 THR MG 5.500 . 5.500 5.090 4.745 5.245 . 0 0 "[ . 1 . 2]" 2
71 1 39 CYS QB 1 52 CYS HB3 5.500 . 5.500 3.179 2.983 3.627 . 0 0 "[ . 1 . 2]" 2
72 1 9 LYS QB 1 10 CYS HA 5.500 . 5.500 3.977 3.714 4.310 . 0 0 "[ . 1 . 2]" 2
73 1 50 LYS QB 1 58 CYS HA 5.500 . 5.500 4.084 3.891 4.245 . 0 0 "[ . 1 . 2]" 2
74 1 38 THR HB 1 55 PRO QB 5.500 . 5.500 4.541 3.892 5.135 . 0 0 "[ . 1 . 2]" 2
75 1 39 CYS QB 1 66 CYS QB 5.500 . 5.500 3.069 2.849 3.476 . 0 0 "[ . 1 . 2]" 2
76 1 20 GLN QB 1 21 CYS HA 5.500 . 5.500 3.758 2.831 4.081 . 0 0 "[ . 1 . 2]" 2
77 1 62 SER QB 1 67 LYS HG3 5.500 . 5.500 4.102 3.798 4.492 . 0 0 "[ . 1 . 2]" 2
78 1 25 CYS QB 1 26 GLN H 5.160 . 5.160 3.586 3.380 3.710 . 0 0 "[ . 1 . 2]" 2
79 1 33 CYS QB 1 36 CYS H 5.240 . 5.240 2.575 2.056 2.921 . 0 0 "[ . 1 . 2]" 2
80 1 53 THR MG 1 54 GLY QA 5.500 . 5.500 5.057 4.966 5.078 . 0 0 "[ . 1 . 2]" 2
81 1 38 THR HB 1 67 LYS QD 4.210 . 4.210 2.196 1.900 2.724 . 0 0 "[ . 1 . 2]" 2
82 1 25 CYS HA 1 26 GLN QB 5.500 . 5.500 4.117 3.845 4.264 . 0 0 "[ . 1 . 2]" 2
83 1 13 ALA HA 1 20 GLN QB 4.640 . 4.640 2.295 1.977 2.523 . 0 0 "[ . 1 . 2]" 2
84 1 11 THR MG 1 26 GLN HG2 5.500 . 5.500 3.750 3.197 4.533 . 0 0 "[ . 1 . 2]" 2
85 1 38 THR H 1 55 PRO QG 4.510 . 4.510 3.417 2.896 3.877 . 0 0 "[ . 1 . 2]" 2
86 1 11 THR MG 1 26 GLN HG2 5.500 . 5.500 3.590 2.953 4.203 . 0 0 "[ . 1 . 2]" 2
87 1 50 LYS QB 1 51 GLU H 4.010 . 4.010 2.714 2.494 3.033 . 0 0 "[ . 1 . 2]" 2
88 1 14 CYS QB 1 15 ARG QB 5.270 . 5.270 3.384 2.950 3.810 . 0 0 "[ . 1 . 2]" 2
89 1 11 THR MG 1 14 CYS QB . . 4.900 3.313 2.120 3.515 . 0 0 "[ . 1 . 2]" 2
90 1 32 THR MG 1 40 ASN HB2 5.500 . 5.500 4.507 4.342 4.811 . 0 0 "[ . 1 . 2]" 2
91 1 40 ASN QB 1 41 CYS HA 4.960 . 4.960 3.072 2.852 3.295 . 0 0 "[ . 1 . 2]" 2
92 1 28 GLY QA 1 29 GLU HB2 5.470 . 5.470 3.695 3.357 3.932 . 0 0 "[ . 1 . 2]" 2
93 1 39 CYS QB 1 52 CYS QB 5.500 . 5.500 3.126 2.945 3.473 . 0 0 "[ . 1 . 2]" 2
94 1 38 THR HA 1 55 PRO QB 4.330 . 4.330 3.327 2.624 3.931 . 0 0 "[ . 1 . 2]" 2
95 1 32 THR HA 1 37 LYS QB 5.500 . 5.500 3.182 2.125 4.156 . 0 0 "[ . 1 . 2]" 2
96 1 32 THR HA 1 32 THR MG 3.140 . 3.140 2.265 2.198 2.301 . 0 0 "[ . 1 . 2]" 2
97 1 11 THR MG 1 14 CYS HA 4.820 . 4.820 3.746 3.395 3.828 . 0 0 "[ . 1 . 2]" 2
98 1 45 GLY HA3 1 46 CYS QB 5.500 . 5.500 4.871 4.716 4.982 . 0 0 "[ . 1 . 2]" 2
99 1 45 GLY HA3 1 47 LYS QG 5.500 . 5.500 5.102 4.653 5.390 . 0 0 "[ . 1 . 2]" 2
100 1 45 GLY HA3 1 53 THR MG 5.070 . 5.070 4.537 4.133 4.776 . 0 0 "[ . 1 . 2]" 2
101 1 14 CYS QB 1 15 ARG QB 5.500 . 5.500 3.623 2.981 4.011 . 0 0 "[ . 1 . 2]" 2
102 1 50 LYS QG 1 51 GLU H 5.500 . 5.500 3.908 3.776 4.023 . 0 0 "[ . 1 . 2]" 2
103 1 33 CYS QB 1 37 LYS HB2 5.180 . 5.180 2.920 2.330 3.579 . 0 0 "[ . 1 . 2]" 2
104 1 33 CYS QB 1 34 ALA MB 5.500 . 5.500 3.027 2.337 3.626 . 0 0 "[ . 1 . 2]" 2
105 1 33 CYS H 1 33 CYS HB2 3.880 . 3.880 2.113 1.947 2.343 . 0 0 "[ . 1 . 2]" 2
106 1 38 THR HA 1 55 PRO QG 5.500 . 5.500 3.492 3.338 3.612 . 0 0 "[ . 1 . 2]" 2
107 1 4 LYS QG 1 5 GLY QA 4.890 . 4.890 3.774 3.031 4.969 0.079 7 0 "[ . 1 . 2]" 2
108 1 6 LYS QB 1 7 GLY QA 5.180 . 5.180 3.595 3.402 3.911 . 0 0 "[ . 1 . 2]" 2
109 1 6 LYS QG 1 7 GLY QA 5.340 . 5.340 4.132 2.952 5.201 . 0 0 "[ . 1 . 2]" 2
110 1 8 GLU QB 1 10 CYS H 4.650 . 4.650 2.805 2.218 3.406 . 0 0 "[ . 1 . 2]" 2
111 1 6 LYS QG 1 9 LYS HA 3.840 . 3.840 2.577 2.312 3.060 . 0 0 "[ . 1 . 2]" 2
112 1 6 LYS QG 1 10 CYS H 5.500 . 5.500 4.387 3.506 4.808 . 0 0 "[ . 1 . 2]" 2
113 1 6 LYS QG 1 28 GLY H 5.340 . 5.340 4.762 3.579 5.431 0.091 17 0 "[ . 1 . 2]" 2
114 1 6 LYS QG 1 29 GLU H 5.270 . 5.270 4.920 3.743 5.758 0.488 8 0 "[ . 1 . 2]" 2
115 1 11 THR MG 1 12 SER QB 5.500 . 5.500 3.917 3.583 4.353 . 0 0 "[ . 1 . 2]" 2
116 1 18 PRO QB 1 20 GLN HE21 5.250 . 5.250 3.824 3.300 4.674 . 0 0 "[ . 1 . 2]" 2
117 1 7 GLY H 1 10 CYS QB 5.500 . 5.500 4.009 2.709 5.196 . 0 0 "[ . 1 . 2]" 2
118 1 6 LYS QG 1 31 CYS H 5.500 . 5.500 5.096 3.708 6.202 0.702 17 3 "[ .- 1 * . + 2]" 2
119 1 32 THR HA 1 37 LYS QG 5.320 . 5.320 3.208 2.139 4.604 . 0 0 "[ . 1 . 2]" 2
120 1 39 CYS QB 1 41 CYS H 5.370 . 5.370 3.236 3.152 3.356 . 0 0 "[ . 1 . 2]" 2
121 1 39 CYS QB 1 55 PRO HA 3.840 . 3.840 1.994 1.843 2.167 . 0 0 "[ . 1 . 2]" 2
122 1 39 CYS QB 1 58 CYS QB 5.340 . 5.340 2.727 2.215 3.219 . 0 0 "[ . 1 . 2]" 2
123 1 40 ASN QB 1 48 CYS H 5.500 . 5.500 3.825 3.692 3.970 . 0 0 "[ . 1 . 2]" 2
124 1 50 LYS H 1 51 GLU QB 5.500 . 5.500 4.610 4.269 4.766 . 0 0 "[ . 1 . 2]" 2
125 1 51 GLU QB 1 52 CYS H 5.240 . 5.240 3.575 3.502 3.650 . 0 0 "[ . 1 . 2]" 2
126 1 51 GLU HA 1 52 CYS HA 4.670 . 4.670 3.210 2.629 3.768 . 0 0 "[ . 1 . 2]" 2
127 1 62 SER HA 1 67 LYS H 5.500 . 5.500 4.342 4.190 4.698 . 0 0 "[ . 1 . 2]" 2
128 1 11 THR MG 1 26 GLN H 4.930 . 4.930 3.587 1.950 4.132 . 0 0 "[ . 1 . 2]" 2
129 1 39 CYS QB 1 54 GLY HA3 5.500 . 5.500 4.002 3.633 4.430 . 0 0 "[ . 1 . 2]" 2
130 1 5 GLY H 1 6 LYS QG 4.970 . 4.970 4.242 2.790 5.285 0.315 7 0 "[ . 1 . 2]" 2
131 1 31 CYS HA 1 37 LYS HG3 5.500 . 5.500 3.795 2.468 5.023 . 0 0 "[ . 1 . 2]" 2
132 1 43 SER HA 1 44 ASP H 4.160 . 4.160 2.844 2.625 3.117 . 0 0 "[ . 1 . 2]" 2
133 1 9 LYS QG 1 29 GLU H 5.360 . 5.360 4.025 3.532 4.252 . 0 0 "[ . 1 . 2]" 2
134 1 14 CYS H 1 20 GLN QB 5.500 . 5.500 4.150 3.774 4.592 . 0 0 "[ . 1 . 2]" 2
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