NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560687 |
2m2f   |
18912 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m2f
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 372
_Distance_constraint_stats_list.Viol_count 1392
_Distance_constraint_stats_list.Viol_total 4750.887
_Distance_constraint_stats_list.Viol_max 1.139
_Distance_constraint_stats_list.Viol_rms 0.0993
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0319
_Distance_constraint_stats_list.Viol_average_violations_only 0.1706
_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 27 PHE 0.097 0.097 13 0 "[ . 1 . 2]"
1 28 CYS 11.076 0.551 20 2 "[ . 1 - . +]"
1 29 GLU 7.405 0.542 12 1 "[ . 1 + . 2]"
1 30 ARG 8.028 0.949 15 6 "[ .* 1 *-+ **]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLN 6.080 0.674 6 4 "[* .+ *1- . 2]"
1 33 GLN 4.847 0.290 3 0 "[ . 1 . 2]"
1 34 LEU 14.522 0.515 6 1 "[ .+ 1 . 2]"
1 35 GLU 3.576 0.238 5 0 "[ . 1 . 2]"
1 36 SER 0.437 0.122 6 0 "[ . 1 . 2]"
1 37 CYS 1.078 0.143 7 0 "[ . 1 . 2]"
1 38 ALA 8.110 0.417 10 0 "[ . 1 . 2]"
1 39 CYS 16.058 0.641 18 5 "[ . 1- ** *+ 2]"
1 40 ASN 0.521 0.073 9 0 "[ . 1 . 2]"
1 41 GLU 15.993 0.641 18 5 "[ . 1- ** *+ 2]"
1 42 THR 0.569 0.145 16 0 "[ . 1 . 2]"
1 43 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ASN 3.849 0.485 11 0 "[ . 1 . 2]"
1 45 SER 11.335 0.905 13 3 "[ . 1 + . -* 2]"
1 46 CYS 11.526 0.981 11 8 "[ **.*-* 1+ . ** 2]"
1 47 LYS 6.076 0.339 18 0 "[ . 1 . 2]"
1 48 VAL 5.532 0.301 17 0 "[ . 1 . 2]"
1 49 CYS 4.672 0.239 16 0 "[ . 1 . 2]"
1 50 CYS 0.169 0.100 6 0 "[ . 1 . 2]"
1 51 ARG 16.639 0.633 6 13 "[* *+***** **. **-2]"
1 52 ASP 14.084 0.633 6 13 "[* *+***** **. **-2]"
1 53 LEU 16.201 0.609 18 5 "[ - . * * . *+ 2]"
1 54 SER 9.126 0.923 5 5 "[ + 1 * .** -2]"
1 55 GLY 1.622 0.167 14 0 "[ . 1 . 2]"
1 56 ARG 0.039 0.025 6 0 "[ . 1 . 2]"
1 57 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 VAL 4.381 0.244 2 0 "[ . 1 . 2]"
1 59 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 TYR 5.256 0.433 18 0 "[ . 1 . 2]"
1 61 VAL 10.135 0.433 18 0 "[ . 1 . 2]"
1 62 ASP 8.704 0.264 13 0 "[ . 1 . 2]"
1 63 ALA 3.992 0.264 13 0 "[ . 1 . 2]"
1 64 GLU 5.281 0.245 18 0 "[ . 1 . 2]"
1 65 GLN 7.160 0.245 12 0 "[ . 1 . 2]"
1 66 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 ASN 9.972 0.684 16 5 "[ *. -* 1 * .+ 2]"
1 68 LEU 1.555 0.328 4 0 "[ . 1 . 2]"
1 69 PHE 3.704 0.216 4 0 "[ . 1 . 2]"
1 70 LEU 7.034 0.324 19 0 "[ . 1 . 2]"
1 71 ARG 3.456 0.139 12 0 "[ . 1 . 2]"
1 72 LYS 0.451 0.087 3 0 "[ . 1 . 2]"
1 73 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 LYS 1.943 0.207 7 0 "[ . 1 . 2]"
1 75 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 CYS 10.902 0.905 13 3 "[ . 1 + . -* 2]"
1 77 THR 1.281 0.176 4 0 "[ . 1 . 2]"
1 78 VAL 1.255 0.097 18 0 "[ . 1 . 2]"
1 79 GLY 7.343 0.257 1 0 "[ . 1 . 2]"
1 80 PHE 3.602 0.247 17 0 "[ . 1 . 2]"
1 81 CYS 18.477 1.139 3 13 "[- +*.* **1***** ** 2]"
1 82 ASP 15.010 1.139 3 13 "[- +*.* **1***** ** 2]"
1 83 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 ASN 2.505 0.484 6 0 "[ . 1 . 2]"
1 85 GLY 10.757 0.981 11 8 "[ **.*-* 1+ . ** 2]"
1 86 LYS 5.285 0.902 6 6 "[ *+ 1 * *- *2]"
1 87 CYS 5.838 0.902 6 6 "[ *+ 1 * *- *2]"
1 88 GLU 1.307 0.101 11 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 27 PHE HA 1 28 CYS H . . 3.568 3.239 1.839 3.568 . 0 0 "[ . 1 . 2]" 1
2 1 27 PHE HA 1 31 GLU QG . . 3.694 3.315 2.721 3.496 . 0 0 "[ . 1 . 2]" 1
3 1 27 PHE QB 1 48 VAL MG1 . . 4.059 2.318 1.773 2.924 . 0 0 "[ . 1 . 2]" 1
4 1 27 PHE QD 1 28 CYS H . . 3.590 3.148 2.108 3.355 . 0 0 "[ . 1 . 2]" 1
5 1 27 PHE QD 1 48 VAL MG1 . . 2.721 1.982 1.816 2.818 0.097 13 0 "[ . 1 . 2]" 1
6 1 28 CYS H 1 28 CYS HA . . 2.799 2.760 2.123 2.920 0.121 13 0 "[ . 1 . 2]" 1
7 1 28 CYS H 1 28 CYS HB2 . . 3.003 2.798 2.253 3.555 0.551 20 1 "[ . 1 . +]" 1
8 1 28 CYS H 1 28 CYS HB3 . . 3.506 3.352 2.601 3.961 0.455 3 0 "[ . 1 . 2]" 1
9 1 28 CYS H 1 29 GLU H . . 3.078 2.258 1.746 3.249 0.171 3 0 "[ . 1 . 2]" 1
10 1 28 CYS H 1 36 SER HA . . 4.969 4.779 3.586 5.091 0.122 6 0 "[ . 1 . 2]" 1
11 1 28 CYS H 1 36 SER QB . . 4.305 3.743 2.580 3.960 . 0 0 "[ . 1 . 2]" 1
12 1 28 CYS H 1 48 VAL MG1 . . 5.210 3.702 2.858 4.022 . 0 0 "[ . 1 . 2]" 1
13 1 28 CYS HA 1 29 GLU H . . 4.066 3.412 3.230 3.562 . 0 0 "[ . 1 . 2]" 1
14 1 28 CYS HA 1 32 GLN H . . 3.610 3.294 2.782 3.646 0.036 11 0 "[ . 1 . 2]" 1
15 1 28 CYS HB2 1 29 GLU H . . 3.783 3.387 2.557 4.260 0.477 6 0 "[ . 1 . 2]" 1
16 1 28 CYS HB3 1 29 GLU H . . 3.500 3.471 2.708 4.042 0.542 12 1 "[ . 1 + . 2]" 1
17 1 29 GLU H 1 29 GLU HB2 . . 4.183 3.071 2.403 3.691 . 0 0 "[ . 1 . 2]" 1
18 1 29 GLU H 1 29 GLU HB3 . . 3.759 3.213 2.582 3.600 . 0 0 "[ . 1 . 2]" 1
19 1 29 GLU H 1 30 ARG H . . 3.319 3.037 2.639 3.290 . 0 0 "[ . 1 . 2]" 1
20 1 29 GLU H 1 34 LEU H . . 5.268 4.808 4.497 5.281 0.013 4 0 "[ . 1 . 2]" 1
21 1 29 GLU HA 1 33 GLN H . . 3.926 3.897 3.671 4.066 0.140 12 0 "[ . 1 . 2]" 1
22 1 29 GLU HB2 1 30 ARG H . . 3.106 2.564 1.884 3.597 0.492 3 0 "[ . 1 . 2]" 1
23 1 30 ARG H 1 30 ARG HA . . 2.664 2.799 2.710 2.859 0.195 20 0 "[ . 1 . 2]" 1
24 1 30 ARG H 1 30 ARG HB2 . . 2.997 2.828 2.312 3.665 0.668 6 4 "[ .+ 1 *-. *2]" 1
25 1 30 ARG H 1 30 ARG HB3 . . 2.697 2.582 2.289 3.646 0.949 15 2 "[ . 1 + -]" 1
26 1 30 ARG HA 1 31 GLU H . . 3.615 3.446 3.182 3.610 . 0 0 "[ . 1 . 2]" 1
27 1 31 GLU H 1 31 GLU HA . . 3.054 2.755 2.631 2.917 . 0 0 "[ . 1 . 2]" 1
28 1 31 GLU H 1 31 GLU QB . . 2.818 2.485 2.220 2.689 . 0 0 "[ . 1 . 2]" 1
29 1 31 GLU H 1 32 GLN H . . 3.444 2.856 2.361 3.148 . 0 0 "[ . 1 . 2]" 1
30 1 31 GLU H 1 33 GLN H . . 4.941 3.683 3.102 4.145 . 0 0 "[ . 1 . 2]" 1
31 1 31 GLU HA 1 32 GLN H . . 3.982 3.616 3.519 3.689 . 0 0 "[ . 1 . 2]" 1
32 1 31 GLU QB 1 32 GLN H . . 3.338 2.671 1.993 3.134 . 0 0 "[ . 1 . 2]" 1
33 1 32 GLN H 1 32 GLN HA . . 3.006 2.952 2.849 2.981 . 0 0 "[ . 1 . 2]" 1
34 1 32 GLN H 1 32 GLN QB . . 2.681 2.695 2.407 3.355 0.674 6 4 "[* .+ *1- . 2]" 1
35 1 32 GLN H 1 33 GLN H . . 3.021 1.826 1.749 1.990 . 0 0 "[ . 1 . 2]" 1
36 1 32 GLN H 1 33 GLN HA . . 3.504 3.681 3.601 3.794 0.290 3 0 "[ . 1 . 2]" 1
37 1 32 GLN H 1 34 LEU H . . 4.511 3.072 2.722 3.538 . 0 0 "[ . 1 . 2]" 1
38 1 32 GLN HA 1 33 GLN H . . 4.162 3.228 2.922 3.409 . 0 0 "[ . 1 . 2]" 1
39 1 32 GLN QB 1 33 GLN H . . 4.764 3.319 2.936 3.876 . 0 0 "[ . 1 . 2]" 1
40 1 32 GLN QB 1 34 LEU QD . . 3.207 2.034 1.798 2.193 . 0 0 "[ . 1 . 2]" 1
41 1 32 GLN QG 1 34 LEU QD . . 3.363 2.242 1.953 2.327 . 0 0 "[ . 1 . 2]" 1
42 1 32 GLN QG 1 60 TYR QD . . 4.235 2.886 2.149 3.401 . 0 0 "[ . 1 . 2]" 1
43 1 32 GLN QG 1 60 TYR QE . . 4.446 3.296 1.867 3.586 . 0 0 "[ . 1 . 2]" 1
44 1 33 GLN H 1 33 GLN HA . . 2.424 2.019 1.957 2.097 . 0 0 "[ . 1 . 2]" 1
45 1 33 GLN HA 1 34 LEU H . . 2.777 2.769 2.274 2.850 0.073 8 0 "[ . 1 . 2]" 1
46 1 34 LEU H 1 34 LEU HA . . 2.963 2.948 2.907 2.992 0.029 3 0 "[ . 1 . 2]" 1
47 1 34 LEU H 1 34 LEU HB2 . . 2.883 2.387 2.126 2.588 . 0 0 "[ . 1 . 2]" 1
48 1 34 LEU H 1 34 LEU HB3 . . 3.213 3.593 3.307 3.728 0.515 6 1 "[ .+ 1 . 2]" 1
49 1 34 LEU H 1 34 LEU QD . . 4.722 3.128 2.436 3.506 . 0 0 "[ . 1 . 2]" 1
50 1 34 LEU H 1 34 LEU HG . . 4.406 3.273 2.495 4.442 0.036 19 0 "[ . 1 . 2]" 1
51 1 34 LEU H 1 35 GLU H . . 4.231 4.281 4.178 4.351 0.120 8 0 "[ . 1 . 2]" 1
52 1 34 LEU HA 1 51 ARG H . . 4.482 4.594 4.398 4.683 0.201 3 0 "[ . 1 . 2]" 1
53 1 34 LEU HB2 1 35 GLU H . . 4.195 3.442 2.953 3.805 . 0 0 "[ . 1 . 2]" 1
54 1 34 LEU HB2 1 50 CYS QB . . 3.181 2.522 1.995 3.117 . 0 0 "[ . 1 . 2]" 1
55 1 34 LEU HB2 1 51 ARG H . . 4.457 3.869 2.966 4.669 0.212 14 0 "[ . 1 . 2]" 1
56 1 34 LEU HB3 1 35 GLU H . . 3.207 2.199 1.746 2.613 . 0 0 "[ . 1 . 2]" 1
57 1 34 LEU HB3 1 50 CYS QB . . 2.941 2.320 1.977 3.041 0.100 6 0 "[ . 1 . 2]" 1
58 1 34 LEU QD 1 35 GLU H . . 4.210 3.023 2.798 3.257 . 0 0 "[ . 1 . 2]" 1
59 1 34 LEU QD 1 50 CYS QB . . 3.090 2.047 1.857 2.108 . 0 0 "[ . 1 . 2]" 1
60 1 34 LEU QD 1 51 ARG H . . 4.433 3.288 2.932 3.405 . 0 0 "[ . 1 . 2]" 1
61 1 34 LEU HG 1 35 GLU H . . 4.161 4.178 2.820 4.399 0.238 5 0 "[ . 1 . 2]" 1
62 1 35 GLU H 1 51 ARG H . . 3.951 3.131 2.554 3.532 . 0 0 "[ . 1 . 2]" 1
63 1 35 GLU HA 1 36 SER H . . 2.466 2.330 2.233 2.468 0.001 5 0 "[ . 1 . 2]" 1
64 1 36 SER H 1 36 SER HA . . 3.003 2.818 2.701 2.868 . 0 0 "[ . 1 . 2]" 1
65 1 36 SER H 1 37 CYS H . . 4.822 4.490 4.333 4.545 . 0 0 "[ . 1 . 2]" 1
66 1 36 SER HA 1 37 CYS H . . 2.560 2.336 2.169 2.466 . 0 0 "[ . 1 . 2]" 1
67 1 36 SER HA 1 50 CYS HA . . 2.555 2.289 1.999 2.607 0.052 8 0 "[ . 1 . 2]" 1
68 1 36 SER HA 1 51 ARG H . . 4.014 3.827 3.535 3.981 . 0 0 "[ . 1 . 2]" 1
69 1 37 CYS H 1 37 CYS HA . . 3.046 2.853 2.759 2.908 . 0 0 "[ . 1 . 2]" 1
70 1 37 CYS H 1 49 CYS QB . . 3.661 3.277 2.882 3.379 . 0 0 "[ . 1 . 2]" 1
71 1 37 CYS H 1 50 CYS HA . . 3.442 2.969 2.554 3.238 . 0 0 "[ . 1 . 2]" 1
72 1 37 CYS H 1 51 ARG H . . 4.816 4.762 4.547 4.871 0.056 3 0 "[ . 1 . 2]" 1
73 1 37 CYS H 1 51 ARG QG . . 5.500 5.502 5.082 5.643 0.143 7 0 "[ . 1 . 2]" 1
74 1 37 CYS QB 1 38 ALA H . . 3.185 2.655 2.346 2.901 . 0 0 "[ . 1 . 2]" 1
75 1 37 CYS QB 1 50 CYS H . . 5.165 4.595 4.074 4.739 . 0 0 "[ . 1 . 2]" 1
76 1 37 CYS QB 1 51 ARG QG . . 3.172 2.610 2.563 2.655 . 0 0 "[ . 1 . 2]" 1
77 1 38 ALA H 1 38 ALA HA . . 2.514 2.919 2.906 2.931 0.417 10 0 "[ . 1 . 2]" 1
78 1 38 ALA H 1 38 ALA MB . . 2.964 2.464 2.424 2.488 . 0 0 "[ . 1 . 2]" 1
79 1 38 ALA H 1 39 CYS H . . 5.302 4.236 4.099 4.351 . 0 0 "[ . 1 . 2]" 1
80 1 38 ALA HA 1 39 CYS H . . 2.681 2.178 2.098 2.260 . 0 0 "[ . 1 . 2]" 1
81 1 38 ALA HA 1 49 CYS H . . 4.715 3.945 3.565 4.444 . 0 0 "[ . 1 . 2]" 1
82 1 38 ALA HA 1 49 CYS QB . . 3.269 2.717 2.280 2.931 . 0 0 "[ . 1 . 2]" 1
83 1 38 ALA MB 1 39 CYS H . . 4.172 3.104 2.843 3.307 . 0 0 "[ . 1 . 2]" 1
84 1 39 CYS H 1 39 CYS HB2 . . 3.918 2.394 2.301 2.431 . 0 0 "[ . 1 . 2]" 1
85 1 39 CYS H 1 39 CYS HB3 . . 3.216 3.509 3.430 3.556 0.340 17 0 "[ . 1 . 2]" 1
86 1 39 CYS H 1 44 ASN QB . . 4.557 4.083 3.870 4.161 . 0 0 "[ . 1 . 2]" 1
87 1 39 CYS H 1 49 CYS HA . . 5.500 5.349 5.091 5.503 0.003 16 0 "[ . 1 . 2]" 1
88 1 39 CYS HA 1 40 ASN H . . 3.912 2.122 2.038 2.655 . 0 0 "[ . 1 . 2]" 1
89 1 39 CYS HA 1 41 GLU H . . 3.727 3.799 3.734 3.925 0.198 10 0 "[ . 1 . 2]" 1
90 1 39 CYS HB2 1 41 GLU H . . 3.308 3.743 3.502 3.949 0.641 18 5 "[ . 1- ** *+ 2]" 1
91 1 39 CYS HB2 1 44 ASN H . . 4.471 4.352 4.246 4.459 . 0 0 "[ . 1 . 2]" 1
92 1 39 CYS HB2 1 44 ASN QB . . 2.882 2.098 1.937 2.251 . 0 0 "[ . 1 . 2]" 1
93 1 39 CYS HB2 1 45 SER H . . 4.969 3.730 3.361 4.133 . 0 0 "[ . 1 . 2]" 1
94 1 39 CYS HB3 1 41 GLU H . . 4.024 2.870 2.602 3.414 . 0 0 "[ . 1 . 2]" 1
95 1 39 CYS HB3 1 44 ASN H . . 5.424 4.890 4.633 5.198 . 0 0 "[ . 1 . 2]" 1
96 1 39 CYS HB3 1 44 ASN QB . . 3.203 2.456 2.189 2.693 . 0 0 "[ . 1 . 2]" 1
97 1 39 CYS HB3 1 45 SER H . . 5.500 4.938 4.554 5.543 0.043 10 0 "[ . 1 . 2]" 1
98 1 40 ASN H 1 40 ASN HA . . 2.771 2.780 2.437 2.844 0.073 9 0 "[ . 1 . 2]" 1
99 1 40 ASN QB 1 41 GLU H . . 3.202 2.860 2.535 2.950 . 0 0 "[ . 1 . 2]" 1
100 1 41 GLU H 1 41 GLU HA . . 2.538 2.735 2.696 2.769 0.231 6 0 "[ . 1 . 2]" 1
101 1 41 GLU H 1 41 GLU QB . . 2.842 2.233 2.129 2.584 . 0 0 "[ . 1 . 2]" 1
102 1 41 GLU H 1 44 ASN H . . 4.818 4.809 4.446 4.888 0.070 3 0 "[ . 1 . 2]" 1
103 1 41 GLU QB 1 44 ASN H . . 3.252 2.835 2.225 2.970 . 0 0 "[ . 1 . 2]" 1
104 1 41 GLU QB 1 45 SER H . . 4.891 4.147 3.601 4.401 . 0 0 "[ . 1 . 2]" 1
105 1 41 GLU HG3 1 44 ASN H . . 4.736 4.337 4.119 5.221 0.485 11 0 "[ . 1 . 2]" 1
106 1 42 THR HA 1 42 THR MG . . 2.949 2.462 2.424 2.490 . 0 0 "[ . 1 . 2]" 1
107 1 42 THR HA 1 44 ASN H . . 4.599 4.576 4.453 4.647 0.048 11 0 "[ . 1 . 2]" 1
108 1 42 THR HA 1 45 SER H . . 3.938 3.804 3.533 4.083 0.145 16 0 "[ . 1 . 2]" 1
109 1 42 THR MG 1 43 ASP HA . . 3.411 2.937 2.900 2.970 . 0 0 "[ . 1 . 2]" 1
110 1 42 THR MG 1 78 VAL MG1 . . 3.972 2.404 1.905 2.971 . 0 0 "[ . 1 . 2]" 1
111 1 42 THR MG 1 78 VAL MG2 . . 2.859 1.945 1.845 2.271 . 0 0 "[ . 1 . 2]" 1
112 1 42 THR MG 1 87 CYS QB . . 3.156 2.300 1.904 2.423 . 0 0 "[ . 1 . 2]" 1
113 1 43 ASP HA 1 44 ASN H . . 3.657 3.525 3.407 3.582 . 0 0 "[ . 1 . 2]" 1
114 1 43 ASP HA 1 45 SER H . . 4.583 3.807 3.365 4.125 . 0 0 "[ . 1 . 2]" 1
115 1 43 ASP QB 1 45 SER H . . 4.788 4.370 4.326 4.400 . 0 0 "[ . 1 . 2]" 1
116 1 44 ASN H 1 44 ASN HA . . 2.797 2.811 2.767 2.841 0.044 9 0 "[ . 1 . 2]" 1
117 1 44 ASN H 1 44 ASN QB . . 2.782 2.317 2.196 2.483 . 0 0 "[ . 1 . 2]" 1
118 1 44 ASN H 1 45 SER H . . 3.081 2.540 2.384 2.640 . 0 0 "[ . 1 . 2]" 1
119 1 44 ASN H 1 46 CYS H . . 5.232 4.204 4.012 4.478 . 0 0 "[ . 1 . 2]" 1
120 1 44 ASN HA 1 45 SER H . . 3.178 3.247 3.200 3.307 0.130 16 0 "[ . 1 . 2]" 1
121 1 44 ASN QB 1 45 SER H . . 4.075 3.306 3.045 3.511 . 0 0 "[ . 1 . 2]" 1
122 1 45 SER H 1 45 SER HA . . 2.620 2.865 2.817 2.903 0.283 6 0 "[ . 1 . 2]" 1
123 1 45 SER H 1 46 CYS H . . 3.850 2.541 2.403 2.682 . 0 0 "[ . 1 . 2]" 1
124 1 45 SER H 1 77 THR MG . . 4.644 3.915 3.816 3.994 . 0 0 "[ . 1 . 2]" 1
125 1 45 SER HA 1 46 CYS H . . 4.444 3.299 3.127 3.469 . 0 0 "[ . 1 . 2]" 1
126 1 45 SER QB 1 76 CYS HA . . 3.290 2.855 2.438 2.998 . 0 0 "[ . 1 . 2]" 1
127 1 45 SER QB 1 76 CYS HB2 . . 3.408 2.804 1.880 4.313 0.905 13 3 "[ . 1 + . -* 2]" 1
128 1 45 SER QB 1 76 CYS HB3 . . 3.647 3.502 2.767 4.042 0.395 16 0 "[ . 1 . 2]" 1
129 1 45 SER QB 1 77 THR MG . . 3.437 2.248 1.861 2.638 . 0 0 "[ . 1 . 2]" 1
130 1 46 CYS H 1 46 CYS HA . . 3.012 2.905 2.851 2.936 . 0 0 "[ . 1 . 2]" 1
131 1 46 CYS H 1 46 CYS HB2 . . 3.126 2.453 2.224 2.967 . 0 0 "[ . 1 . 2]" 1
132 1 46 CYS H 1 46 CYS HB3 . . 3.608 3.412 2.700 3.787 0.179 19 0 "[ . 1 . 2]" 1
133 1 46 CYS H 1 47 LYS H . . 3.069 2.429 2.271 2.735 . 0 0 "[ . 1 . 2]" 1
134 1 46 CYS HA 1 47 LYS H . . 3.222 3.169 2.495 3.295 0.073 1 0 "[ . 1 . 2]" 1
135 1 46 CYS HB2 1 47 LYS H . . 4.160 3.888 3.278 4.499 0.339 18 0 "[ . 1 . 2]" 1
136 1 46 CYS HB2 1 85 GLY QA . . 2.648 3.026 1.945 3.629 0.981 11 8 "[ **.*-* 1+ . ** 2]" 1
137 1 46 CYS HB3 1 47 LYS H . . 4.506 4.154 3.737 4.453 . 0 0 "[ . 1 . 2]" 1
138 1 46 CYS HB3 1 85 GLY QA . . 2.963 2.273 2.120 3.318 0.355 19 0 "[ . 1 . 2]" 1
139 1 47 LYS H 1 47 LYS HA . . 2.986 2.939 2.858 2.979 . 0 0 "[ . 1 . 2]" 1
140 1 47 LYS H 1 47 LYS QB . . 2.610 2.373 2.110 2.511 . 0 0 "[ . 1 . 2]" 1
141 1 47 LYS H 1 48 VAL H . . 4.198 4.218 4.098 4.265 0.067 1 0 "[ . 1 . 2]" 1
142 1 47 LYS H 1 69 PHE HA . . 5.350 5.076 4.574 5.398 0.048 4 0 "[ . 1 . 2]" 1
143 1 47 LYS HA 1 48 VAL H . . 2.876 1.923 1.794 2.086 . 0 0 "[ . 1 . 2]" 1
144 1 47 LYS HA 1 48 VAL MG2 . . 3.809 2.953 2.920 2.990 . 0 0 "[ . 1 . 2]" 1
145 1 47 LYS HA 1 49 CYS H . . 4.730 4.924 4.898 4.969 0.239 16 0 "[ . 1 . 2]" 1
146 1 47 LYS HA 1 69 PHE HA . . 2.814 2.521 1.964 2.827 0.013 18 0 "[ . 1 . 2]" 1
147 1 48 VAL H 1 48 VAL HB . . 2.561 2.377 2.246 2.501 . 0 0 "[ . 1 . 2]" 1
148 1 48 VAL H 1 48 VAL MG1 . . 4.245 3.640 3.565 3.679 . 0 0 "[ . 1 . 2]" 1
149 1 48 VAL H 1 48 VAL MG2 . . 3.454 2.080 1.843 2.212 . 0 0 "[ . 1 . 2]" 1
150 1 48 VAL H 1 49 CYS H . . 5.370 4.005 3.918 4.149 . 0 0 "[ . 1 . 2]" 1
151 1 48 VAL H 1 69 PHE HA . . 4.132 3.421 2.808 3.926 . 0 0 "[ . 1 . 2]" 1
152 1 48 VAL HA 1 49 CYS H . . 2.477 1.928 1.889 1.965 . 0 0 "[ . 1 . 2]" 1
153 1 48 VAL HB 1 49 CYS H . . 4.796 4.221 4.159 4.280 . 0 0 "[ . 1 . 2]" 1
154 1 48 VAL HB 1 60 TYR H . . 3.622 3.744 3.651 3.817 0.194 3 0 "[ . 1 . 2]" 1
155 1 48 VAL HB 1 68 LEU QD . . 3.859 2.877 2.593 2.931 . 0 0 "[ . 1 . 2]" 1
156 1 48 VAL MG1 1 60 TYR H . . 4.278 3.283 3.234 3.310 . 0 0 "[ . 1 . 2]" 1
157 1 48 VAL MG1 1 60 TYR HB2 . . 3.096 3.012 2.102 3.397 0.301 17 0 "[ . 1 . 2]" 1
158 1 48 VAL MG1 1 60 TYR HB3 . . 3.294 2.165 2.061 3.222 . 0 0 "[ . 1 . 2]" 1
159 1 48 VAL MG1 1 68 LEU QD . . 3.618 2.305 1.932 2.914 . 0 0 "[ . 1 . 2]" 1
160 1 48 VAL MG2 1 49 CYS H . . 3.881 3.913 3.800 4.002 0.121 20 0 "[ . 1 . 2]" 1
161 1 48 VAL MG2 1 68 LEU QD . . 3.385 2.096 1.851 2.553 . 0 0 "[ . 1 . 2]" 1
162 1 48 VAL MG2 1 69 PHE HA . . 5.440 3.477 3.066 3.909 . 0 0 "[ . 1 . 2]" 1
163 1 48 VAL MG2 1 70 LEU HA . . 3.465 2.682 2.619 2.750 . 0 0 "[ . 1 . 2]" 1
164 1 49 CYS H 1 49 CYS QB . . 3.318 2.683 2.576 2.814 . 0 0 "[ . 1 . 2]" 1
165 1 49 CYS HA 1 58 VAL H . . 4.593 4.465 4.239 4.616 0.024 2 0 "[ . 1 . 2]" 1
166 1 49 CYS HA 1 60 TYR H . . 3.385 2.352 2.267 2.483 . 0 0 "[ . 1 . 2]" 1
167 1 49 CYS QB 1 58 VAL H . . 3.597 3.236 3.212 3.273 . 0 0 "[ . 1 . 2]" 1
168 1 49 CYS QB 1 60 TYR H . . 4.713 4.307 4.251 4.355 . 0 0 "[ . 1 . 2]" 1
169 1 50 CYS H 1 50 CYS QB . . 2.951 2.510 2.394 2.657 . 0 0 "[ . 1 . 2]" 1
170 1 50 CYS H 1 51 ARG H . . 4.506 4.336 4.258 4.461 . 0 0 "[ . 1 . 2]" 1
171 1 50 CYS H 1 58 VAL QG . . 3.838 2.896 2.864 2.917 . 0 0 "[ . 1 . 2]" 1
172 1 50 CYS H 1 60 TYR H . . 4.388 3.740 3.460 4.036 . 0 0 "[ . 1 . 2]" 1
173 1 50 CYS HA 1 51 ARG H . . 2.770 2.542 2.351 2.719 . 0 0 "[ . 1 . 2]" 1
174 1 50 CYS QB 1 51 ARG H . . 3.020 2.420 2.211 2.673 . 0 0 "[ . 1 . 2]" 1
175 1 51 ARG H 1 51 ARG HA . . 3.039 2.909 2.889 2.917 . 0 0 "[ . 1 . 2]" 1
176 1 51 ARG H 1 51 ARG QB . . 2.635 2.418 2.266 3.002 0.367 20 0 "[ . 1 . 2]" 1
177 1 51 ARG H 1 51 ARG QD . . 4.375 4.530 4.065 4.842 0.466 2 0 "[ . 1 . 2]" 1
178 1 51 ARG H 1 52 ASP H . . 4.235 4.272 4.196 4.336 0.102 12 0 "[ . 1 . 2]" 1
179 1 51 ARG HA 1 52 ASP H . . 2.204 2.169 2.072 2.249 0.045 2 0 "[ . 1 . 2]" 1
180 1 51 ARG QB 1 52 ASP H . . 3.172 3.520 2.193 3.805 0.633 6 13 "[* *+***** **. **-2]" 1
181 1 51 ARG QG 1 55 GLY H . . 5.394 4.548 3.594 4.847 . 0 0 "[ . 1 . 2]" 1
182 1 52 ASP H 1 52 ASP HA . . 2.948 2.878 2.799 2.942 . 0 0 "[ . 1 . 2]" 1
183 1 52 ASP H 1 52 ASP QB . . 2.732 2.377 2.029 2.529 . 0 0 "[ . 1 . 2]" 1
184 1 52 ASP H 1 53 LEU H . . 3.953 4.162 4.096 4.225 0.272 6 0 "[ . 1 . 2]" 1
185 1 52 ASP H 1 55 GLY H . . 4.130 3.753 3.286 4.128 . 0 0 "[ . 1 . 2]" 1
186 1 52 ASP H 1 56 ARG H . . 3.538 3.025 2.695 3.562 0.025 6 0 "[ . 1 . 2]" 1
187 1 52 ASP H 1 58 VAL QG . . 4.129 3.019 2.727 3.108 . 0 0 "[ . 1 . 2]" 1
188 1 52 ASP HA 1 53 LEU H . . 2.418 2.426 2.126 2.560 0.142 20 0 "[ . 1 . 2]" 1
189 1 52 ASP QB 1 53 LEU H . . 3.034 2.264 1.963 2.915 . 0 0 "[ . 1 . 2]" 1
190 1 52 ASP QB 1 54 SER H . . 4.057 3.521 3.265 3.639 . 0 0 "[ . 1 . 2]" 1
191 1 52 ASP QB 1 58 VAL QG . . 3.103 2.094 2.072 2.125 . 0 0 "[ . 1 . 2]" 1
192 1 53 LEU H 1 53 LEU HA . . 2.603 2.747 2.731 2.785 0.182 11 0 "[ . 1 . 2]" 1
193 1 53 LEU H 1 53 LEU QB . . 2.298 2.621 2.196 2.907 0.609 18 5 "[ - . * * . *+ 2]" 1
194 1 53 LEU H 1 54 SER H . . 3.817 2.615 2.322 2.786 . 0 0 "[ . 1 . 2]" 1
195 1 53 LEU HA 1 54 SER H . . 3.850 3.476 3.422 3.525 . 0 0 "[ . 1 . 2]" 1
196 1 53 LEU HA 1 55 GLY H . . 3.551 3.632 3.581 3.718 0.167 14 0 "[ . 1 . 2]" 1
197 1 53 LEU QB 1 54 SER H . . 3.485 2.787 2.072 3.242 . 0 0 "[ . 1 . 2]" 1
198 1 54 SER H 1 54 SER HA . . 2.712 2.829 2.794 2.846 0.134 11 0 "[ . 1 . 2]" 1
199 1 54 SER H 1 54 SER HB2 . . 2.540 2.613 2.331 2.792 0.252 1 0 "[ . 1 . 2]" 1
200 1 54 SER H 1 54 SER HB3 . . 2.629 2.699 2.378 3.552 0.923 5 5 "[ + 1 * .** -2]" 1
201 1 54 SER H 1 55 GLY H . . 2.640 2.316 2.242 2.400 . 0 0 "[ . 1 . 2]" 1
202 1 54 SER H 1 55 GLY QA . . 4.487 4.103 4.045 4.140 . 0 0 "[ . 1 . 2]" 1
203 1 54 SER H 1 56 ARG H . . 4.355 3.551 3.163 3.945 . 0 0 "[ . 1 . 2]" 1
204 1 54 SER HA 1 55 GLY H . . 3.424 3.235 3.099 3.358 . 0 0 "[ . 1 . 2]" 1
205 1 55 GLY H 1 55 GLY QA . . 2.223 2.041 2.018 2.062 . 0 0 "[ . 1 . 2]" 1
206 1 55 GLY H 1 56 ARG H . . 2.994 2.498 2.333 2.799 . 0 0 "[ . 1 . 2]" 1
207 1 55 GLY QA 1 56 ARG H . . 3.880 2.759 2.556 2.872 . 0 0 "[ . 1 . 2]" 1
208 1 56 ARG H 1 57 CYS H . . 5.500 4.451 4.372 4.542 . 0 0 "[ . 1 . 2]" 1
209 1 56 ARG HA 1 57 CYS H . . 2.743 2.342 2.175 2.541 . 0 0 "[ . 1 . 2]" 1
210 1 57 CYS H 1 57 CYS HB2 . . 4.389 2.449 2.258 2.807 . 0 0 "[ . 1 . 2]" 1
211 1 57 CYS H 1 58 VAL H . . 4.774 4.314 4.181 4.474 . 0 0 "[ . 1 . 2]" 1
212 1 57 CYS HA 1 58 VAL H . . 2.358 2.092 2.008 2.259 . 0 0 "[ . 1 . 2]" 1
213 1 58 VAL H 1 58 VAL HA . . 2.593 2.810 2.795 2.837 0.244 2 0 "[ . 1 . 2]" 1
214 1 58 VAL H 1 58 VAL HB . . 3.923 3.559 3.186 3.860 . 0 0 "[ . 1 . 2]" 1
215 1 58 VAL QG 1 59 PRO HD2 . . 3.641 2.507 2.442 2.567 . 0 0 "[ . 1 . 2]" 1
216 1 58 VAL QG 1 59 PRO HD3 . . 3.900 3.489 3.182 3.731 . 0 0 "[ . 1 . 2]" 1
217 1 59 PRO HA 1 60 TYR H . . 3.069 2.260 2.178 2.399 . 0 0 "[ . 1 . 2]" 1
218 1 60 TYR H 1 60 TYR HA . . 3.134 2.794 2.736 2.836 . 0 0 "[ . 1 . 2]" 1
219 1 60 TYR H 1 60 TYR HB2 . . 3.070 2.989 2.259 3.191 0.121 7 0 "[ . 1 . 2]" 1
220 1 60 TYR H 1 60 TYR HB3 . . 3.017 2.226 2.096 2.586 . 0 0 "[ . 1 . 2]" 1
221 1 60 TYR H 1 60 TYR QD . . 4.626 4.040 3.842 4.186 . 0 0 "[ . 1 . 2]" 1
222 1 60 TYR H 1 61 VAL H . . 5.075 4.469 4.325 4.685 . 0 0 "[ . 1 . 2]" 1
223 1 60 TYR HA 1 61 VAL H . . 2.460 2.043 1.909 2.259 . 0 0 "[ . 1 . 2]" 1
224 1 60 TYR HB2 1 61 VAL H . . 3.813 3.715 3.626 4.246 0.433 18 0 "[ . 1 . 2]" 1
225 1 60 TYR HB3 1 61 VAL H . . 4.512 4.338 3.925 4.488 . 0 0 "[ . 1 . 2]" 1
226 1 60 TYR QD 1 61 VAL H . . 4.154 2.777 2.546 3.360 . 0 0 "[ . 1 . 2]" 1
227 1 60 TYR QD 1 61 VAL HA . . 3.932 3.447 2.309 3.622 . 0 0 "[ . 1 . 2]" 1
228 1 60 TYR QD 1 62 ASP H . . 5.500 3.770 2.909 4.374 . 0 0 "[ . 1 . 2]" 1
229 1 60 TYR QD 1 62 ASP QB . . 3.756 3.134 3.048 3.263 . 0 0 "[ . 1 . 2]" 1
230 1 60 TYR QD 1 68 LEU QD . . 3.420 2.236 2.089 2.341 . 0 0 "[ . 1 . 2]" 1
231 1 60 TYR QD 1 68 LEU HG . . 3.323 2.936 2.460 3.135 . 0 0 "[ . 1 . 2]" 1
232 1 60 TYR QE 1 61 VAL H . . 4.735 4.307 4.249 4.359 . 0 0 "[ . 1 . 2]" 1
233 1 60 TYR QE 1 61 VAL HA . . 4.217 3.813 3.687 3.963 . 0 0 "[ . 1 . 2]" 1
234 1 60 TYR QE 1 62 ASP H . . 4.075 3.110 2.723 3.701 . 0 0 "[ . 1 . 2]" 1
235 1 60 TYR QE 1 62 ASP QB . . 3.087 1.759 1.647 1.871 . 0 0 "[ . 1 . 2]" 1
236 1 60 TYR QE 1 68 LEU QD . . 3.138 2.030 1.845 2.186 . 0 0 "[ . 1 . 2]" 1
237 1 60 TYR QE 1 68 LEU HG . . 3.666 2.346 1.763 3.419 . 0 0 "[ . 1 . 2]" 1
238 1 61 VAL H 1 61 VAL HA . . 3.064 2.819 2.753 2.885 . 0 0 "[ . 1 . 2]" 1
239 1 61 VAL H 1 61 VAL HB . . 2.915 3.102 3.055 3.150 0.235 7 0 "[ . 1 . 2]" 1
240 1 61 VAL H 1 62 ASP H . . 4.435 3.909 3.788 4.076 . 0 0 "[ . 1 . 2]" 1
241 1 61 VAL HA 1 62 ASP H . . 2.287 2.192 1.964 2.323 0.035 5 0 "[ . 1 . 2]" 1
242 1 61 VAL HB 1 62 ASP H . . 3.542 3.285 3.055 3.448 . 0 0 "[ . 1 . 2]" 1
243 1 61 VAL HB 1 65 GLN H . . 3.914 4.092 4.055 4.160 0.245 12 0 "[ . 1 . 2]" 1
244 1 61 VAL HB 1 65 GLN HA . . 2.971 3.081 3.039 3.119 0.148 16 0 "[ . 1 . 2]" 1
245 1 62 ASP H 1 62 ASP HA . . 2.792 2.970 2.942 3.002 0.209 8 0 "[ . 1 . 2]" 1
246 1 62 ASP H 1 62 ASP QB . . 3.042 2.580 2.071 2.813 . 0 0 "[ . 1 . 2]" 1
247 1 62 ASP H 1 65 GLN HA . . 3.891 3.648 3.326 3.964 0.072 7 0 "[ . 1 . 2]" 1
248 1 62 ASP H 1 66 LYS QB . . 4.195 3.374 2.199 4.045 . 0 0 "[ . 1 . 2]" 1
249 1 62 ASP H 1 67 ASN HA . . 4.518 4.445 3.833 4.646 0.128 8 0 "[ . 1 . 2]" 1
250 1 62 ASP HA 1 63 ALA H . . 2.831 2.311 1.878 2.614 . 0 0 "[ . 1 . 2]" 1
251 1 62 ASP HA 1 63 ALA HA . . 3.160 3.360 3.266 3.425 0.264 13 0 "[ . 1 . 2]" 1
252 1 62 ASP HA 1 63 ALA MB . . 3.840 3.418 3.392 3.493 . 0 0 "[ . 1 . 2]" 1
253 1 62 ASP QB 1 63 ALA H . . 3.080 2.155 1.661 2.945 . 0 0 "[ . 1 . 2]" 1
254 1 63 ALA H 1 63 ALA HA . . 3.082 2.659 2.531 2.730 . 0 0 "[ . 1 . 2]" 1
255 1 63 ALA H 1 63 ALA MB . . 3.149 1.963 1.866 2.043 . 0 0 "[ . 1 . 2]" 1
256 1 63 ALA HA 1 65 GLN H . . 4.200 3.468 3.299 3.768 . 0 0 "[ . 1 . 2]" 1
257 1 63 ALA MB 1 64 GLU H . . 3.357 2.838 2.730 2.883 . 0 0 "[ . 1 . 2]" 1
258 1 64 GLU H 1 64 GLU HA . . 2.529 2.732 2.692 2.774 0.245 18 0 "[ . 1 . 2]" 1
259 1 64 GLU H 1 64 GLU QB . . 2.200 2.035 1.915 2.104 . 0 0 "[ . 1 . 2]" 1
260 1 64 GLU H 1 65 GLN H . . 2.527 2.562 2.291 2.693 0.166 11 0 "[ . 1 . 2]" 1
261 1 64 GLU HA 1 65 GLN H . . 3.581 3.364 2.918 3.548 . 0 0 "[ . 1 . 2]" 1
262 1 64 GLU QB 1 65 GLN H . . 3.655 3.372 3.276 3.644 . 0 0 "[ . 1 . 2]" 1
263 1 65 GLN H 1 66 LYS H . . 3.000 2.519 2.314 2.682 . 0 0 "[ . 1 . 2]" 1
264 1 65 GLN HA 1 66 LYS H . . 3.070 2.868 2.690 2.976 . 0 0 "[ . 1 . 2]" 1
265 1 66 LYS H 1 66 LYS HA . . 2.958 2.871 2.829 2.903 . 0 0 "[ . 1 . 2]" 1
266 1 66 LYS H 1 66 LYS QB . . 2.559 2.309 2.078 2.413 . 0 0 "[ . 1 . 2]" 1
267 1 66 LYS HA 1 67 ASN H . . 2.519 2.118 1.864 2.256 . 0 0 "[ . 1 . 2]" 1
268 1 66 LYS QB 1 67 ASN H . . 2.973 2.758 2.517 2.943 . 0 0 "[ . 1 . 2]" 1
269 1 67 ASN H 1 67 ASN HA . . 2.936 2.921 2.881 2.965 0.029 6 0 "[ . 1 . 2]" 1
270 1 67 ASN H 1 67 ASN HB2 . . 2.448 2.737 2.287 3.001 0.553 8 3 "[ . -+ 1 * . 2]" 1
271 1 67 ASN H 1 67 ASN HB3 . . 2.896 2.633 2.423 3.580 0.684 16 2 "[ -. 1 .+ 2]" 1
272 1 67 ASN H 1 68 LEU H . . 5.436 4.301 4.184 4.395 . 0 0 "[ . 1 . 2]" 1
273 1 67 ASN HA 1 68 LEU H . . 2.952 2.551 2.213 2.733 . 0 0 "[ . 1 . 2]" 1
274 1 67 ASN HB2 1 68 LEU H . . 3.699 3.773 3.671 4.027 0.328 4 0 "[ . 1 . 2]" 1
275 1 67 ASN HB3 1 68 LEU H . . 3.130 2.992 2.840 3.107 . 0 0 "[ . 1 . 2]" 1
276 1 68 LEU H 1 68 LEU HG . . 4.212 3.591 2.910 4.223 0.011 11 0 "[ . 1 . 2]" 1
277 1 69 PHE H 1 69 PHE HA . . 2.597 2.774 2.715 2.813 0.216 4 0 "[ . 1 . 2]" 1
278 1 69 PHE H 1 69 PHE QB . . 2.305 2.125 2.060 2.190 . 0 0 "[ . 1 . 2]" 1
279 1 70 LEU H 1 70 LEU HA . . 2.417 2.663 2.588 2.741 0.324 19 0 "[ . 1 . 2]" 1
280 1 70 LEU H 1 70 LEU HB2 . . 3.427 2.252 2.003 2.504 . 0 0 "[ . 1 . 2]" 1
281 1 70 LEU H 1 70 LEU HB3 . . 3.473 3.272 2.617 3.541 0.068 6 0 "[ . 1 . 2]" 1
282 1 70 LEU HA 1 71 ARG H . . 2.605 2.693 2.615 2.743 0.139 12 0 "[ . 1 . 2]" 1
283 1 70 LEU HB3 1 71 ARG H . . 2.944 2.298 1.843 2.883 . 0 0 "[ . 1 . 2]" 1
284 1 71 ARG H 1 71 ARG HA . . 2.745 2.829 2.780 2.871 0.126 4 0 "[ . 1 . 2]" 1
285 1 71 ARG HA 1 72 LYS H . . 2.547 2.449 2.251 2.560 0.013 15 0 "[ . 1 . 2]" 1
286 1 72 LYS H 1 73 GLY H . . 4.711 4.507 4.389 4.567 . 0 0 "[ . 1 . 2]" 1
287 1 72 LYS HA 1 73 GLY H . . 2.690 2.142 2.033 2.348 . 0 0 "[ . 1 . 2]" 1
288 1 72 LYS HA 1 74 LYS H . . 3.495 3.339 2.875 3.583 0.087 3 0 "[ . 1 . 2]" 1
289 1 73 GLY H 1 74 LYS H . . 3.610 2.340 2.215 2.503 . 0 0 "[ . 1 . 2]" 1
290 1 73 GLY H 1 81 CYS HA . . 5.196 4.749 4.557 4.885 . 0 0 "[ . 1 . 2]" 1
291 1 73 GLY H 1 81 CYS QB . . 3.904 3.510 3.364 3.593 . 0 0 "[ . 1 . 2]" 1
292 1 73 GLY H 1 82 ASP HA . . 4.676 2.993 2.603 3.410 . 0 0 "[ . 1 . 2]" 1
293 1 73 GLY QA 1 74 LYS H . . 3.788 2.763 2.524 2.872 . 0 0 "[ . 1 . 2]" 1
294 1 74 LYS H 1 74 LYS HA . . 3.086 2.895 2.817 2.929 . 0 0 "[ . 1 . 2]" 1
295 1 74 LYS H 1 80 PHE HA . . 5.500 4.377 3.950 4.781 . 0 0 "[ . 1 . 2]" 1
296 1 74 LYS H 1 81 CYS H . . 4.074 2.721 2.262 3.046 . 0 0 "[ . 1 . 2]" 1
297 1 74 LYS H 1 81 CYS QB . . 3.172 2.641 2.234 2.858 . 0 0 "[ . 1 . 2]" 1
298 1 74 LYS H 1 82 ASP HA . . 4.752 4.815 4.660 4.959 0.207 7 0 "[ . 1 . 2]" 1
299 1 75 PRO HA 1 76 CYS H . . 2.487 2.147 2.102 2.213 . 0 0 "[ . 1 . 2]" 1
300 1 76 CYS H 1 76 CYS HA . . 2.768 2.867 2.820 2.895 0.127 13 0 "[ . 1 . 2]" 1
301 1 76 CYS H 1 76 CYS HB2 . . 3.586 3.480 2.401 3.819 0.233 14 0 "[ . 1 . 2]" 1
302 1 76 CYS H 1 76 CYS HB3 . . 3.267 3.056 2.420 3.716 0.449 18 0 "[ . 1 . 2]" 1
303 1 76 CYS H 1 79 GLY H . . 3.768 3.479 3.048 3.781 0.013 5 0 "[ . 1 . 2]" 1
304 1 76 CYS H 1 80 PHE HA . . 3.337 2.923 2.567 3.233 . 0 0 "[ . 1 . 2]" 1
305 1 76 CYS H 1 81 CYS H . . 4.646 4.307 3.846 4.692 0.046 13 0 "[ . 1 . 2]" 1
306 1 76 CYS HA 1 77 THR H . . 3.530 2.848 2.432 3.026 . 0 0 "[ . 1 . 2]" 1
307 1 76 CYS HB2 1 77 THR H . . 3.415 2.369 1.760 3.462 0.047 5 0 "[ . 1 . 2]" 1
308 1 76 CYS HB3 1 77 THR H . . 3.412 3.219 1.726 3.588 0.176 4 0 "[ . 1 . 2]" 1
309 1 77 THR H 1 77 THR HB . . 3.539 3.461 3.301 3.532 . 0 0 "[ . 1 . 2]" 1
310 1 77 THR H 1 78 VAL H . . 4.625 2.814 2.478 3.016 . 0 0 "[ . 1 . 2]" 1
311 1 77 THR HA 1 78 VAL H . . 4.085 3.433 3.399 3.468 . 0 0 "[ . 1 . 2]" 1
312 1 77 THR HB 1 78 VAL H . . 3.458 2.781 2.522 3.221 . 0 0 "[ . 1 . 2]" 1
313 1 77 THR HB 1 78 VAL MG1 . . 3.309 2.519 2.493 2.545 . 0 0 "[ . 1 . 2]" 1
314 1 77 THR MG 1 78 VAL H . . 4.157 3.578 3.551 3.622 . 0 0 "[ . 1 . 2]" 1
315 1 78 VAL H 1 78 VAL HA . . 3.029 2.897 2.867 2.932 . 0 0 "[ . 1 . 2]" 1
316 1 78 VAL H 1 78 VAL HB . . 3.665 3.696 3.667 3.719 0.055 15 0 "[ . 1 . 2]" 1
317 1 78 VAL H 1 78 VAL MG1 . . 3.849 2.400 2.259 2.596 . 0 0 "[ . 1 . 2]" 1
318 1 78 VAL H 1 79 GLY H . . 2.891 2.518 2.324 2.744 . 0 0 "[ . 1 . 2]" 1
319 1 78 VAL HA 1 79 GLY H . . 3.390 3.392 3.139 3.486 0.097 18 0 "[ . 1 . 2]" 1
320 1 78 VAL HB 1 79 GLY H . . 4.987 4.116 3.573 4.451 . 0 0 "[ . 1 . 2]" 1
321 1 78 VAL MG1 1 79 GLY H . . 4.963 4.145 3.921 4.299 . 0 0 "[ . 1 . 2]" 1
322 1 78 VAL MG2 1 79 GLY H . . 4.535 2.706 2.027 3.340 . 0 0 "[ . 1 . 2]" 1
323 1 78 VAL MG2 1 80 PHE H . . 5.500 4.128 3.902 4.188 . 0 0 "[ . 1 . 2]" 1
324 1 78 VAL MG2 1 87 CYS H . . 5.500 4.151 3.846 4.249 . 0 0 "[ . 1 . 2]" 1
325 1 78 VAL MG2 1 87 CYS QB . . 3.568 2.044 1.774 2.439 . 0 0 "[ . 1 . 2]" 1
326 1 78 VAL MG2 1 88 GLU H . . 5.407 3.840 3.381 4.106 . 0 0 "[ . 1 . 2]" 1
327 1 79 GLY H 1 79 GLY HA2 . . 2.759 2.734 2.571 2.905 0.146 18 0 "[ . 1 . 2]" 1
328 1 79 GLY H 1 79 GLY HA3 . . 2.628 2.751 2.571 2.885 0.257 1 0 "[ . 1 . 2]" 1
329 1 79 GLY H 1 80 PHE H . . 4.425 3.749 3.530 4.012 . 0 0 "[ . 1 . 2]" 1
330 1 79 GLY HA2 1 80 PHE H . . 3.111 3.290 3.232 3.358 0.247 17 0 "[ . 1 . 2]" 1
331 1 79 GLY HA3 1 80 PHE H . . 3.288 2.125 2.071 2.167 . 0 0 "[ . 1 . 2]" 1
332 1 79 GLY HA3 1 88 GLU H . . 5.098 4.290 3.964 4.693 . 0 0 "[ . 1 . 2]" 1
333 1 80 PHE H 1 88 GLU H . . 3.638 2.992 2.511 3.661 0.023 13 0 "[ . 1 . 2]" 1
334 1 80 PHE H 1 88 GLU QG . . 5.500 3.839 2.469 4.962 . 0 0 "[ . 1 . 2]" 1
335 1 81 CYS H 1 81 CYS HA . . 2.661 2.919 2.895 2.967 0.306 13 0 "[ . 1 . 2]" 1
336 1 81 CYS H 1 81 CYS QB . . 3.063 2.268 2.101 2.584 . 0 0 "[ . 1 . 2]" 1
337 1 81 CYS HA 1 82 ASP H . . 2.542 2.222 2.080 2.353 . 0 0 "[ . 1 . 2]" 1
338 1 81 CYS HA 1 88 GLU H . . 3.757 3.602 3.194 3.858 0.101 11 0 "[ . 1 . 2]" 1
339 1 81 CYS QB 1 82 ASP H . . 2.840 3.451 2.206 3.979 1.139 3 13 "[- +*.* **1***** ** 2]" 1
340 1 82 ASP H 1 82 ASP HA . . 3.059 2.909 2.832 2.946 . 0 0 "[ . 1 . 2]" 1
341 1 82 ASP H 1 86 LYS H . . 4.646 3.105 2.655 3.716 . 0 0 "[ . 1 . 2]" 1
342 1 82 ASP H 1 86 LYS HA . . 5.218 4.828 4.454 5.235 0.017 18 0 "[ . 1 . 2]" 1
343 1 82 ASP H 1 86 LYS QB . . 4.528 4.054 3.612 4.180 . 0 0 "[ . 1 . 2]" 1
344 1 82 ASP H 1 87 CYS HA . . 3.434 3.360 2.803 3.534 0.100 20 0 "[ . 1 . 2]" 1
345 1 82 ASP HA 1 83 MET H . . 3.153 2.759 2.364 3.151 . 0 0 "[ . 1 . 2]" 1
346 1 82 ASP QB 1 83 MET H . . 3.595 2.704 2.017 3.314 . 0 0 "[ . 1 . 2]" 1
347 1 83 MET H 1 83 MET QB . . 2.804 2.235 1.921 2.530 . 0 0 "[ . 1 . 2]" 1
348 1 83 MET H 1 84 ASN H . . 3.773 2.656 2.290 3.424 . 0 0 "[ . 1 . 2]" 1
349 1 83 MET HA 1 84 ASN H . . 4.237 3.373 3.064 3.593 . 0 0 "[ . 1 . 2]" 1
350 1 83 MET QB 1 84 ASN H . . 3.900 3.051 2.315 3.590 . 0 0 "[ . 1 . 2]" 1
351 1 84 ASN H 1 84 ASN HB2 . . 3.903 2.656 2.403 3.688 . 0 0 "[ . 1 . 2]" 1
352 1 84 ASN H 1 84 ASN HB3 . . 3.136 2.685 2.331 3.620 0.484 6 0 "[ . 1 . 2]" 1
353 1 84 ASN H 1 85 GLY H . . 3.471 2.441 2.155 2.654 . 0 0 "[ . 1 . 2]" 1
354 1 84 ASN H 1 86 LYS H . . 4.233 3.598 2.950 4.272 0.039 9 0 "[ . 1 . 2]" 1
355 1 84 ASN HA 1 85 GLY H . . 3.522 3.385 3.070 3.550 0.028 7 0 "[ . 1 . 2]" 1
356 1 84 ASN HB2 1 85 GLY H . . 4.170 4.021 2.849 4.466 0.297 10 0 "[ . 1 . 2]" 1
357 1 84 ASN HB3 1 85 GLY H . . 4.221 3.378 2.300 4.240 0.019 6 0 "[ . 1 . 2]" 1
358 1 85 GLY H 1 85 GLY QA . . 2.571 2.270 2.208 2.394 . 0 0 "[ . 1 . 2]" 1
359 1 85 GLY H 1 86 LYS H . . 3.825 2.219 1.796 2.361 . 0 0 "[ . 1 . 2]" 1
360 1 85 GLY QA 1 86 LYS H . . 3.914 2.700 2.410 2.895 . 0 0 "[ . 1 . 2]" 1
361 1 86 LYS H 1 86 LYS QB . . 3.711 2.455 2.251 2.675 . 0 0 "[ . 1 . 2]" 1
362 1 86 LYS H 1 86 LYS HG2 . . 5.375 4.408 3.804 4.856 . 0 0 "[ . 1 . 2]" 1
363 1 86 LYS H 1 86 LYS HG3 . . 5.500 4.288 3.282 4.779 . 0 0 "[ . 1 . 2]" 1
364 1 86 LYS HA 1 87 CYS H . . 2.259 2.088 1.836 2.294 0.034 5 0 "[ . 1 . 2]" 1
365 1 86 LYS HA 1 87 CYS QB . . 3.826 3.549 3.447 3.610 . 0 0 "[ . 1 . 2]" 1
366 1 86 LYS QB 1 87 CYS H . . 3.299 2.625 2.010 3.101 . 0 0 "[ . 1 . 2]" 1
367 1 86 LYS HG2 1 87 CYS H . . 3.666 3.231 1.749 4.568 0.902 6 6 "[ *+ 1 * *- *2]" 1
368 1 86 LYS HG3 1 87 CYS H . . 4.486 3.362 2.431 4.585 0.099 16 0 "[ . 1 . 2]" 1
369 1 87 CYS H 1 87 CYS QB . . 2.606 2.107 1.863 2.332 . 0 0 "[ . 1 . 2]" 1
370 1 87 CYS HA 1 88 GLU H . . 2.792 2.148 1.964 2.290 . 0 0 "[ . 1 . 2]" 1
371 1 87 CYS QB 1 88 GLU H . . 3.890 3.293 2.753 3.648 . 0 0 "[ . 1 . 2]" 1
372 1 88 GLU H 1 88 GLU HA . . 2.801 2.653 2.195 2.895 0.094 5 0 "[ . 1 . 2]" 1
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