NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
413082 |
2ca7   |
6506 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ca7
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 399
_Distance_constraint_stats_list.Viol_count 1303
_Distance_constraint_stats_list.Viol_total 15466.485
_Distance_constraint_stats_list.Viol_max 4.132
_Distance_constraint_stats_list.Viol_rms 0.3468
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0969
_Distance_constraint_stats_list.Viol_average_violations_only 0.5935
_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 PRO 8.787 0.923 5 8 "[ *+* *1- * * *2]"
1 5 SER 5.046 0.517 6 1 "[ .+ 1 . 2]"
1 6 LEU 32.286 2.357 6 14 "[*****+-****** . *]"
1 7 CYS 16.365 1.564 13 9 "[- *.** ****+ . 2]"
1 8 ASP 8.144 0.923 5 8 "[ *+* *1- * * *2]"
1 9 LEU 0.038 0.038 6 0 "[ . 1 . 2]"
1 10 PRO 82.357 4.132 11 14 "[-*********+** . *]"
1 11 ALA 30.695 2.712 6 18 "[*****+****** ***** -]"
1 12 ASP 6.384 0.995 4 4 "[ +. 1 -.* * 2]"
1 13 SER 1.366 0.775 20 2 "[ . 1 . - +]"
1 14 GLY 26.556 1.926 18 19 [****-****1*******+**]
1 15 SER 3.461 0.398 20 0 "[ . 1 . 2]"
1 16 GLY 25.118 1.168 3 12 "[* +**** *1*** . -*]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 6.430 0.477 10 0 "[ . 1 . 2]"
1 19 ALA 6.430 0.477 10 0 "[ . 1 . 2]"
1 20 GLU 28.739 1.776 20 11 "[ **.* * 1 ** * **-+]"
1 21 LYS 12.170 0.584 4 6 "[ +. - 1 * * ** 2]"
1 22 ARG 16.153 0.814 18 3 "[ . - . + *]"
1 23 ILE 157.399 2.045 9 20 [*-******+***********]
1 24 TYR 147.625 3.119 20 20 [*******************+]
1 25 TYR 7.458 0.320 12 0 "[ . 1 . 2]"
1 26 ASN 17.629 0.862 6 11 "[ ** -+******* . 2]"
1 27 SER 0.263 0.138 20 0 "[ . 1 . 2]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ARG 12.338 0.616 10 8 "[ - + ** * ***2]"
1 30 LYS 12.946 0.862 6 11 "[ ** *+****-** . 2]"
1 31 GLN 27.188 3.920 10 14 "[****-****+*** . *]"
1 32 CYS 36.010 2.045 9 20 [********+**********-]
1 33 LEU 24.942 1.696 9 20 [********+**********-]
1 34 ARG 95.336 2.411 15 20 [***********-**+*****]
1 35 PHE 52.141 3.119 20 20 [***-***************+]
1 36 ASP 2.600 0.231 19 0 "[ . 1 . 2]"
1 37 TYR 0.957 0.449 12 0 "[ . 1 . 2]"
1 38 THR 1.552 0.775 20 2 "[ . 1 . - +]"
1 39 GLY 5.945 1.776 20 3 "[ .* 1 - . +]"
1 40 GLN 7.652 1.168 3 3 "[ + .- 1 * . 2]"
1 41 GLY 15.726 1.161 3 10 "[* +*-** *1*** . 2]"
1 42 GLY 26.787 1.926 18 19 [*********1***-***+**]
1 43 ASN 0.752 0.648 18 1 "[ . 1 . + 2]"
1 44 GLU 61.121 4.132 11 14 "[**-*******+** . *]"
1 45 ASN 28.724 2.712 6 17 "[*** *+****** ***** -]"
1 46 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 PHE 52.187 1.963 6 20 [*-***+**************]
1 48 ARG 3.440 0.363 15 0 "[ . 1 . 2]"
1 49 ARG 6.453 0.449 19 0 "[ . 1 . 2]"
1 51 TYR 7.885 1.537 13 4 "[ .-* 1 *+ . 2]"
1 52 ASP 67.847 2.566 15 20 [**-***********+*****]
1 53 CYS 19.143 1.007 20 15 "[-* .****1** ******+]"
1 54 GLN 22.744 1.560 10 11 "[** . * + -* * ****]"
1 55 ARG 34.590 1.537 13 19 "[* ***-******+*******]"
1 56 THR 89.553 2.566 15 20 [-*************+*****]
1 57 CYS 39.812 1.564 13 20 [*******-****+*******]
1 58 LEU 37.178 3.920 10 14 "[****-****+*** . *]"
1 59 TYR 3.977 1.212 19 2 "[ . - 1 . +2]"
1 60 THR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 PRO HA 1 4 PRO QB . . 2.281 2.251 2.178 2.293 0.012 14 0 "[ . 1 . 2]" 1
2 1 4 PRO HA 1 5 SER H 2.266 . 2.882 2.345 2.206 2.956 0.074 6 0 "[ . 1 . 2]" 1
3 1 4 PRO HA 1 8 ASP QB 4.303 2.081 6.525 6.815 5.438 7.448 0.923 5 8 "[ *+* *1- * * *2]" 1
4 1 4 PRO QB 1 4 PRO HD2 3.102 . 4.257 2.958 2.773 3.540 . 0 0 "[ . 1 . 2]" 1
5 1 4 PRO QB 1 4 PRO HD3 3.255 . 4.526 3.505 3.108 3.554 . 0 0 "[ . 1 . 2]" 1
6 1 4 PRO QB 1 5 SER H 3.194 . 4.013 3.315 2.747 3.495 . 0 0 "[ . 1 . 2]" 1
7 1 4 PRO QB 1 6 LEU H 3.651 2.051 3.941 2.887 2.168 4.124 0.183 7 0 "[ . 1 . 2]" 1
8 1 4 PRO QB 1 6 LEU QD 3.048 . 4.163 3.033 1.758 4.364 0.201 7 0 "[ . 1 . 2]" 1
9 1 4 PRO QB 1 7 CYS H 3.673 2.054 4.367 3.425 2.039 4.244 0.015 10 0 "[ . 1 . 2]" 1
10 1 5 SER H 1 5 SER HA 2.884 . 3.882 2.761 2.674 3.084 . 0 0 "[ . 1 . 2]" 1
11 1 5 SER H 1 5 SER HB3 2.540 . 3.314 3.395 2.477 3.831 0.517 6 1 "[ .+ 1 . 2]" 1
12 1 5 SER H 1 6 LEU H 2.898 . 3.906 2.927 1.809 3.338 0.081 6 0 "[ . 1 . 2]" 1
13 1 5 SER HA 1 6 LEU H 3.224 . 4.471 3.364 2.944 3.701 . 0 0 "[ . 1 . 2]" 1
14 1 5 SER HA 1 8 ASP QB 3.846 2.071 5.621 3.147 1.764 3.725 0.307 10 0 "[ . 1 . 2]" 1
15 1 5 SER HB3 1 6 LEU H 3.171 . 4.378 4.250 3.451 4.560 0.182 6 0 "[ . 1 . 2]" 1
16 1 6 LEU H 1 6 LEU HA 2.732 . 3.628 2.732 2.181 2.892 . 0 0 "[ . 1 . 2]" 1
17 1 6 LEU H 1 6 LEU HB2 2.775 . 3.699 2.952 2.411 3.669 . 0 0 "[ . 1 . 2]" 1
18 1 6 LEU H 1 6 LEU HB3 2.433 . 3.144 3.280 2.539 3.727 0.583 10 3 "[ . - + * . 2]" 1
19 1 6 LEU H 1 6 LEU QD 2.793 . 3.729 2.690 1.757 3.252 0.100 15 0 "[ . 1 . 2]" 1
20 1 6 LEU H 1 7 CYS H 2.822 . 3.778 2.615 2.267 3.566 . 0 0 "[ . 1 . 2]" 1
21 1 6 LEU HA 1 6 LEU HB2 2.593 . 3.400 2.793 2.304 3.034 . 0 0 "[ . 1 . 2]" 1
22 1 6 LEU HA 1 6 LEU HB3 2.550 . 3.330 2.464 2.272 2.629 . 0 0 "[ . 1 . 2]" 1
23 1 6 LEU HA 1 7 CYS H 3.444 2.021 4.867 3.293 2.964 3.496 . 0 0 "[ . 1 . 2]" 1
24 1 6 LEU HA 1 8 ASP H 3.406 2.014 4.798 3.531 3.217 3.801 . 0 0 "[ . 1 . 2]" 1
25 1 6 LEU HA 1 9 LEU H 3.362 2.006 4.718 3.911 3.473 4.756 0.038 6 0 "[ . 1 . 2]" 1
26 1 6 LEU HA 1 10 PRO QD 3.672 2.054 5.290 6.119 4.373 7.647 2.357 6 14 "[-****+******* . *]" 1
27 1 6 LEU HB2 1 6 LEU QD 1.729 . 2.088 2.196 1.378 2.322 0.234 11 0 "[ . 1 . 2]" 1
28 1 6 LEU HB3 1 6 LEU QD 2.491 . 3.235 2.088 1.115 2.212 0.632 1 1 "[+ . 1 . 2]" 1
29 1 6 LEU QD 1 7 CYS H 3.046 . 4.160 3.755 2.405 4.483 0.323 10 0 "[ . 1 . 2]" 1
30 1 7 CYS H 1 7 CYS QB 2.387 . 3.071 2.326 2.116 2.475 . 0 0 "[ . 1 . 2]" 1
31 1 7 CYS H 1 8 ASP H 2.817 . 3.769 2.313 1.812 3.038 0.053 15 0 "[ . 1 . 2]" 1
32 1 7 CYS H 1 9 LEU H 3.633 2.049 5.217 4.146 3.691 4.795 . 0 0 "[ . 1 . 2]" 1
33 1 7 CYS HA 1 7 CYS QB 2.628 . 3.457 2.339 2.276 2.469 . 0 0 "[ . 1 . 2]" 1
34 1 7 CYS HA 1 8 ASP HA 3.619 2.047 5.191 4.713 4.235 4.877 . 0 0 "[ . 1 . 2]" 1
35 1 7 CYS QB 1 8 ASP H 3.066 . 4.194 3.085 2.873 3.816 . 0 0 "[ . 1 . 2]" 1
36 1 7 CYS QB 1 57 CYS HA 3.278 . 4.568 4.133 3.622 4.935 0.367 12 0 "[ . 1 . 2]" 1
37 1 7 CYS QB 1 57 CYS QB 2.245 . 2.452 3.119 2.264 4.016 1.564 13 9 "[- *.** ****+ . 2]" 1
38 1 8 ASP H 1 8 ASP HA 2.931 . 3.962 2.921 2.852 3.008 . 0 0 "[ . 1 . 2]" 1
39 1 8 ASP H 1 8 ASP QB 2.804 . 3.139 2.344 2.174 2.742 . 0 0 "[ . 1 . 2]" 1
40 1 8 ASP HA 1 8 ASP QB 2.411 . 2.528 2.385 2.328 2.427 . 0 0 "[ . 1 . 2]" 1
41 1 8 ASP HA 1 9 LEU H 3.150 . 4.341 3.133 2.778 3.510 . 0 0 "[ . 1 . 2]" 1
42 1 8 ASP QB 1 9 LEU H 3.339 2.001 4.677 3.366 2.841 3.934 . 0 0 "[ . 1 . 2]" 1
43 1 10 PRO HA 1 11 ALA H 2.260 . 2.873 2.236 1.912 2.417 . 0 0 "[ . 1 . 2]" 1
44 1 10 PRO QB 1 10 PRO QD 2.008 . 2.492 2.772 2.658 2.990 0.498 14 0 "[ . 1 . 2]" 1
45 1 10 PRO QB 1 11 ALA H 2.762 . 3.678 2.870 2.496 3.648 . 0 0 "[ . 1 . 2]" 1
46 1 10 PRO QD 1 44 GLU H 3.761 2.064 5.458 6.333 3.716 8.290 2.832 11 14 "[-*********+** . *]" 1
47 1 10 PRO QG 1 44 GLU H 3.927 2.077 5.777 7.197 3.722 9.909 4.132 11 14 "[-*********+** . *]" 1
48 1 11 ALA H 1 11 ALA HA 2.866 . 3.852 2.914 2.680 3.044 . 0 0 "[ . 1 . 2]" 1
49 1 11 ALA HA 1 11 ALA MB 2.419 . 3.121 2.142 1.891 2.215 . 0 0 "[ . 1 . 2]" 1
50 1 11 ALA HA 1 12 ASP H 2.300 . 2.935 2.081 1.775 2.204 . 0 0 "[ . 1 . 2]" 1
51 1 11 ALA HA 1 24 TYR QB 3.746 2.062 5.430 3.727 3.034 4.707 . 0 0 "[ . 1 . 2]" 1
52 1 11 ALA HA 1 35 PHE QB 4.071 2.082 6.060 4.842 3.565 6.792 0.732 4 1 "[ +. 1 . 2]" 1
53 1 11 ALA HA 1 45 ASN H 3.435 2.019 4.851 6.245 4.653 7.563 2.712 6 17 "[*** *+****** ***** -]" 1
54 1 11 ALA HA 1 45 ASN HB3 3.859 2.072 5.646 4.370 2.985 6.100 0.454 18 0 "[ . 1 . 2]" 1
55 1 11 ALA MB 1 24 TYR QB 3.564 2.039 4.590 3.628 1.893 5.003 0.413 18 0 "[ . 1 . 2]" 1
56 1 11 ALA MB 1 35 PHE QB 3.408 2.033 4.802 3.258 1.912 4.706 0.121 6 0 "[ . 1 . 2]" 1
57 1 12 ASP H 1 12 ASP QB 3.083 . 3.898 2.615 2.566 2.686 . 0 0 "[ . 1 . 2]" 1
58 1 12 ASP HA 1 12 ASP QB 2.721 . 3.609 2.413 2.364 2.484 . 0 0 "[ . 1 . 2]" 1
59 1 12 ASP HA 1 13 SER H 2.229 . 2.825 2.215 2.063 2.412 . 0 0 "[ . 1 . 2]" 1
60 1 12 ASP HA 1 14 GLY H 3.257 . 4.530 3.864 3.530 4.561 0.031 4 0 "[ . 1 . 2]" 1
61 1 12 ASP QB 1 13 SER H 3.621 2.047 5.195 3.554 3.414 3.676 . 0 0 "[ . 1 . 2]" 1
62 1 12 ASP QB 1 14 GLY HA2 3.797 2.067 5.527 5.542 5.013 6.522 0.995 4 1 "[ +. 1 . 2]" 1
63 1 12 ASP QB 1 42 GLY HA3 2.836 . 3.801 3.667 2.895 4.358 0.557 14 2 "[ . 1 +.* 2]" 1
64 1 12 ASP QB 1 43 ASN H 3.099 . 4.252 3.543 2.401 4.900 0.648 18 1 "[ . 1 . + 2]" 1
65 1 13 SER HA 1 38 THR H 3.412 2.015 4.809 4.191 3.510 5.584 0.775 20 2 "[ . 1 . - +]" 1
66 1 14 GLY H 1 42 GLY H 3.539 2.036 5.042 6.235 5.392 6.968 1.926 18 19 [****-****1*******+**] 1
67 1 14 GLY HA2 1 15 SER H 3.539 2.036 5.042 2.872 2.476 3.204 . 0 0 "[ . 1 . 2]" 1
68 1 14 GLY HA3 1 15 SER H 2.397 . 3.086 2.602 2.318 2.787 . 0 0 "[ . 1 . 2]" 1
69 1 15 SER H 1 15 SER HA 2.856 . 3.835 2.780 2.595 2.937 . 0 0 "[ . 1 . 2]" 1
70 1 15 SER H 1 16 GLY H 2.563 . 3.351 2.785 2.325 3.115 . 0 0 "[ . 1 . 2]" 1
71 1 15 SER HA 1 16 GLY H 2.860 . 3.842 2.736 2.411 3.227 . 0 0 "[ . 1 . 2]" 1
72 1 15 SER HA 1 16 GLY HA3 3.200 . 4.429 4.602 4.444 4.827 0.398 20 0 "[ . 1 . 2]" 1
73 1 16 GLY H 1 16 GLY HA2 2.495 . 3.242 2.221 2.181 2.341 . 0 0 "[ . 1 . 2]" 1
74 1 16 GLY H 1 20 GLU H 4.781 2.039 7.523 7.883 7.608 8.327 0.804 20 4 "[ * . 1 * . -+]" 1
75 1 16 GLY H 1 40 GLN H 2.977 . 4.040 3.702 2.849 5.208 1.168 3 3 "[ + .- 1 * . 2]" 1
76 1 16 GLY H 1 41 GLY H 3.847 2.071 5.623 6.211 5.786 6.784 1.161 3 10 "[* +*-** *1*** . 2]" 1
77 1 16 GLY HA2 1 17 THR H 2.468 . 3.199 2.477 2.369 2.695 . 0 0 "[ . 1 . 2]" 1
78 1 16 GLY HA2 1 18 LYS H 3.251 . 4.519 3.443 3.122 4.170 . 0 0 "[ . 1 . 2]" 1
79 1 16 GLY HA2 1 40 GLN H 3.042 . 4.152 2.828 2.138 3.879 . 0 0 "[ . 1 . 2]" 1
80 1 16 GLY HA2 1 40 GLN QG 3.467 2.025 4.909 4.145 3.497 4.785 . 0 0 "[ . 1 . 2]" 1
81 1 17 THR H 1 17 THR HA 2.838 . 3.804 2.937 2.867 3.012 . 0 0 "[ . 1 . 2]" 1
82 1 17 THR H 1 18 LYS H 2.443 . 3.159 2.553 2.366 2.740 . 0 0 "[ . 1 . 2]" 1
83 1 18 LYS H 1 18 LYS HA 2.468 . 3.199 2.922 2.197 3.006 . 0 0 "[ . 1 . 2]" 1
84 1 18 LYS H 1 18 LYS QB 2.779 . 3.706 2.252 2.127 2.696 . 0 0 "[ . 1 . 2]" 1
85 1 18 LYS H 1 19 ALA H 3.707 2.058 5.356 4.351 4.053 4.418 . 0 0 "[ . 1 . 2]" 1
86 1 18 LYS HA 1 18 LYS QB 2.921 . 3.514 2.425 2.200 2.466 . 0 0 "[ . 1 . 2]" 1
87 1 18 LYS HA 1 19 ALA H 2.232 . 2.830 2.341 2.195 3.162 0.332 12 0 "[ . 1 . 2]" 1
88 1 18 LYS QB 1 19 ALA H 2.860 . 3.091 3.387 2.912 3.568 0.477 10 0 "[ . 1 . 2]" 1
89 1 19 ALA H 1 19 ALA MB 2.401 . 3.093 2.457 2.365 3.021 . 0 0 "[ . 1 . 2]" 1
90 1 19 ALA H 1 20 GLU H 3.914 2.076 5.752 4.274 3.311 4.440 . 0 0 "[ . 1 . 2]" 1
91 1 19 ALA HA 1 19 ALA MB 2.425 . 3.131 2.143 2.039 2.177 . 0 0 "[ . 1 . 2]" 1
92 1 19 ALA HA 1 20 GLU H 2.152 . 2.708 2.132 2.084 2.190 . 0 0 "[ . 1 . 2]" 1
93 1 19 ALA MB 1 20 GLU H 2.782 . 3.711 3.142 2.954 3.542 . 0 0 "[ . 1 . 2]" 1
94 1 20 GLU H 1 20 GLU HA 2.753 . 3.662 2.891 2.846 2.931 . 0 0 "[ . 1 . 2]" 1
95 1 20 GLU H 1 20 GLU HB2 2.877 . 3.870 3.238 3.126 3.421 . 0 0 "[ . 1 . 2]" 1
96 1 20 GLU H 1 20 GLU HB3 2.971 . 4.030 2.763 2.543 2.892 . 0 0 "[ . 1 . 2]" 1
97 1 20 GLU H 1 20 GLU QG 3.247 . 3.731 4.141 3.973 4.225 0.494 3 0 "[ . 1 . 2]" 1
98 1 20 GLU H 1 37 TYR H 3.028 . 4.128 3.622 3.111 4.577 0.449 12 0 "[ . 1 . 2]" 1
99 1 20 GLU H 1 39 GLY H 4.102 2.083 6.121 5.721 3.956 7.897 1.776 20 3 "[ .* 1 - . +]" 1
100 1 20 GLU HA 1 20 GLU HB2 2.575 . 3.371 2.430 2.368 2.476 . 0 0 "[ . 1 . 2]" 1
101 1 20 GLU HA 1 20 GLU HB3 2.915 . 3.935 3.018 2.996 3.033 . 0 0 "[ . 1 . 2]" 1
102 1 20 GLU HA 1 20 GLU QG 3.286 2.017 4.582 2.931 2.473 3.121 . 0 0 "[ . 1 . 2]" 1
103 1 20 GLU HA 1 21 LYS H 2.229 . 2.825 2.235 2.143 2.306 . 0 0 "[ . 1 . 2]" 1
104 1 20 GLU HB2 1 21 LYS H 2.772 . 3.694 4.079 3.818 4.278 0.584 4 6 "[ +. - 1 * * ** 2]" 1
105 1 20 GLU QG 1 22 ARG QG 3.550 2.061 5.062 2.334 1.890 2.698 0.171 18 0 "[ . 1 . 2]" 1
106 1 21 LYS H 1 21 LYS HA 2.863 . 3.847 2.953 2.883 2.994 . 0 0 "[ . 1 . 2]" 1
107 1 21 LYS H 1 21 LYS QB 2.050 . 2.554 2.198 2.051 2.308 . 0 0 "[ . 1 . 2]" 1
108 1 21 LYS H 1 22 ARG H 3.678 2.054 5.302 4.306 4.256 4.372 . 0 0 "[ . 1 . 2]" 1
109 1 21 LYS HA 1 21 LYS QB 2.417 . 3.118 2.386 2.316 2.441 . 0 0 "[ . 1 . 2]" 1
110 1 21 LYS HA 1 22 ARG H 2.144 . 2.696 2.319 2.068 2.555 . 0 0 "[ . 1 . 2]" 1
111 1 21 LYS QB 1 22 ARG H 2.872 . 3.862 4.085 4.019 4.142 0.280 11 0 "[ . 1 . 2]" 1
112 1 21 LYS QB 1 22 ARG QG 3.907 2.075 5.739 4.685 4.329 4.983 . 0 0 "[ . 1 . 2]" 1
113 1 22 ARG H 1 22 ARG HB2 2.879 . 3.873 2.402 2.236 2.725 . 0 0 "[ . 1 . 2]" 1
114 1 22 ARG H 1 22 ARG HB3 3.284 . 4.578 3.578 3.452 3.818 . 0 0 "[ . 1 . 2]" 1
115 1 22 ARG H 1 22 ARG QG 3.391 2.011 4.771 2.867 2.613 3.055 . 0 0 "[ . 1 . 2]" 1
116 1 22 ARG H 1 35 PHE H 2.869 . 3.857 3.370 3.142 3.707 . 0 0 "[ . 1 . 2]" 1
117 1 22 ARG H 1 36 ASP H 3.969 2.079 5.859 5.216 4.789 5.750 . 0 0 "[ . 1 . 2]" 1
118 1 22 ARG HA 1 22 ARG HB2 2.974 . 4.036 2.990 2.961 3.013 . 0 0 "[ . 1 . 2]" 1
119 1 22 ARG HA 1 22 ARG HB3 1.985 . 2.458 2.509 2.371 2.600 0.142 13 0 "[ . 1 . 2]" 1
120 1 22 ARG HA 1 22 ARG HD2 2.763 . 3.679 3.056 2.535 4.493 0.814 18 1 "[ . 1 . + 2]" 1
121 1 22 ARG HA 1 22 ARG HD3 2.579 . 3.377 2.136 1.774 4.042 0.665 18 1 "[ . 1 . + 2]" 1
122 1 22 ARG HA 1 22 ARG QG 2.832 . 3.794 2.780 2.224 3.023 . 0 0 "[ . 1 . 2]" 1
123 1 22 ARG HA 1 23 ILE H 2.669 . 3.524 2.823 2.499 3.085 . 0 0 "[ . 1 . 2]" 1
124 1 22 ARG HB2 1 22 ARG HD2 3.467 2.025 4.909 3.601 2.601 3.786 . 0 0 "[ . 1 . 2]" 1
125 1 22 ARG HB2 1 22 ARG QG 2.474 . 3.208 2.161 2.113 2.254 . 0 0 "[ . 1 . 2]" 1
126 1 22 ARG HB2 1 23 ILE H 2.854 . 3.832 3.352 3.185 3.523 . 0 0 "[ . 1 . 2]" 1
127 1 22 ARG HB2 1 37 TYR HB2 3.022 . 4.118 2.692 2.338 3.574 . 0 0 "[ . 1 . 2]" 1
128 1 22 ARG HB2 1 37 TYR HB3 2.832 . 3.794 3.128 2.625 3.797 0.003 18 0 "[ . 1 . 2]" 1
129 1 22 ARG HB3 1 22 ARG HD2 1.702 . 2.050 2.460 2.299 2.660 0.610 18 3 "[ . - . + *]" 1
130 1 22 ARG HB3 1 22 ARG HD3 2.867 . 3.853 3.019 2.562 3.345 . 0 0 "[ . 1 . 2]" 1
131 1 22 ARG HB3 1 22 ARG QG 2.291 . 2.921 2.355 2.322 2.409 . 0 0 "[ . 1 . 2]" 1
132 1 22 ARG HB3 1 23 ILE H 2.555 . 3.339 2.118 1.940 2.376 . 0 0 "[ . 1 . 2]" 1
133 1 22 ARG HB3 1 47 PHE H 3.665 2.053 5.277 3.492 3.061 3.936 . 0 0 "[ . 1 . 2]" 1
134 1 22 ARG HD2 1 22 ARG QG 2.545 . 3.322 2.355 2.227 2.445 . 0 0 "[ . 1 . 2]" 1
135 1 22 ARG HD2 1 23 ILE H 3.542 2.037 5.047 3.747 3.225 4.616 . 0 0 "[ . 1 . 2]" 1
136 1 22 ARG HD2 1 37 TYR HB3 4.900 2.018 7.782 4.879 4.166 5.517 . 0 0 "[ . 1 . 2]" 1
137 1 22 ARG HD2 1 48 ARG HA 3.011 . 4.099 2.796 1.724 4.226 0.199 7 0 "[ . 1 . 2]" 1
138 1 22 ARG HD3 1 22 ARG QG 2.633 . 3.465 2.321 2.191 2.423 . 0 0 "[ . 1 . 2]" 1
139 1 22 ARG HD3 1 23 ILE H 3.883 2.074 5.692 4.074 3.647 4.495 . 0 0 "[ . 1 . 2]" 1
140 1 22 ARG HD3 1 48 ARG HA 2.844 . 3.814 2.944 2.557 3.781 . 0 0 "[ . 1 . 2]" 1
141 1 22 ARG HD3 1 48 ARG QB 3.592 2.044 5.140 4.008 2.795 5.029 . 0 0 "[ . 1 . 2]" 1
142 1 22 ARG QG 1 23 ILE H 3.207 . 4.441 4.128 3.970 4.374 . 0 0 "[ . 1 . 2]" 1
143 1 22 ARG QG 1 37 TYR HB3 2.425 . 3.131 2.317 1.781 3.406 0.275 18 0 "[ . 1 . 2]" 1
144 1 23 ILE H 1 23 ILE HB 2.243 . 2.847 3.267 3.089 3.394 0.547 4 3 "[ +. -* . 2]" 1
145 1 23 ILE H 1 23 ILE HG12 3.004 . 4.087 4.601 4.406 4.879 0.792 7 9 "[ * **+ ** - * *2]" 1
146 1 23 ILE H 1 23 ILE HG13 3.429 2.018 4.840 4.800 4.500 5.118 0.278 5 0 "[ . 1 . 2]" 1
147 1 23 ILE H 1 23 ILE MG 3.650 2.051 5.249 2.328 2.115 2.517 . 0 0 "[ . 1 . 2]" 1
148 1 23 ILE H 1 47 PHE H 2.946 . 3.987 3.067 2.575 3.609 . 0 0 "[ . 1 . 2]" 1
149 1 23 ILE H 1 47 PHE QB 3.253 . 4.523 3.328 2.942 3.756 . 0 0 "[ . 1 . 2]" 1
150 1 23 ILE HA 1 23 ILE HB 2.555 . 3.339 2.460 2.338 2.546 . 0 0 "[ . 1 . 2]" 1
151 1 23 ILE HA 1 23 ILE MD 2.464 . 3.192 3.628 2.408 3.903 0.711 4 14 "[ *+.* * 1*-********]" 1
152 1 23 ILE HA 1 23 ILE HG12 2.711 . 3.593 3.115 2.594 3.835 0.242 7 0 "[ . 1 . 2]" 1
153 1 23 ILE HA 1 23 ILE HG13 2.933 . 3.966 2.793 2.470 3.803 . 0 0 "[ . 1 . 2]" 1
154 1 23 ILE HA 1 23 ILE MG 2.354 . 3.019 3.239 3.165 3.262 0.243 2 0 "[ . 1 . 2]" 1
155 1 23 ILE HA 1 24 TYR H 2.297 . 2.930 2.270 2.162 2.361 . 0 0 "[ . 1 . 2]" 1
156 1 23 ILE HA 1 35 PHE H 3.043 . 4.154 2.936 2.660 3.296 . 0 0 "[ . 1 . 2]" 1
157 1 23 ILE HB 1 23 ILE MD 3.024 . 4.122 2.557 2.270 3.234 . 0 0 "[ . 1 . 2]" 1
158 1 23 ILE HB 1 23 ILE HG13 2.501 . 3.252 2.480 2.305 2.987 . 0 0 "[ . 1 . 2]" 1
159 1 23 ILE HB 1 23 ILE MG 2.497 . 3.245 2.104 2.004 2.138 . 0 0 "[ . 1 . 2]" 1
160 1 23 ILE HB 1 47 PHE H 3.091 . 4.238 5.776 5.410 6.201 1.963 6 20 [*****+*******-******] 1
161 1 23 ILE HB 1 47 PHE QB 2.891 . 3.894 4.466 4.239 4.739 0.845 12 14 "[*-**** ****+* . **]" 1
162 1 23 ILE MD 1 34 ARG HA 2.708 . 3.588 4.066 2.571 4.738 1.150 10 9 "[ *** **+*- . *]" 1
163 1 23 ILE MD 1 34 ARG QG 3.446 2.021 4.871 4.911 3.771 6.058 1.187 10 4 "[ * -+ . *]" 1
164 1 23 ILE MG 1 24 TYR H 2.516 . 3.276 3.876 3.668 4.161 0.885 9 14 "[****** *+*** *.* -]" 1
165 1 23 ILE MG 1 24 TYR HA 3.362 2.005 4.719 3.996 3.491 4.565 . 0 0 "[ . 1 . 2]" 1
166 1 23 ILE MG 1 32 CYS HA 3.113 . 4.276 5.687 5.055 6.321 2.045 9 20 [********+*****-*****] 1
167 1 23 ILE MG 1 33 LEU H 2.865 . 3.850 5.097 4.745 5.546 1.696 9 20 [********+**********-] 1
168 1 23 ILE MG 1 34 ARG HA 3.981 2.079 5.883 4.511 4.115 4.967 . 0 0 "[ . 1 . 2]" 1
169 1 23 ILE MG 1 53 CYS H 3.735 2.061 5.409 3.879 3.366 4.392 . 0 0 "[ . 1 . 2]" 1
170 1 23 ILE MG 1 53 CYS QB 2.652 . 3.496 2.816 2.199 3.890 0.394 10 0 "[ . 1 . 2]" 1
171 1 24 TYR H 1 24 TYR HA 2.863 . 3.847 2.937 2.858 2.964 . 0 0 "[ . 1 . 2]" 1
172 1 24 TYR H 1 24 TYR QB 4.121 2.083 4.560 3.053 2.963 3.294 . 0 0 "[ . 1 . 2]" 1
173 1 24 TYR H 1 33 LEU H 2.903 . 3.914 2.851 2.700 3.157 . 0 0 "[ . 1 . 2]" 1
174 1 24 TYR H 1 34 ARG HA 3.321 . 4.644 3.533 3.070 4.325 . 0 0 "[ . 1 . 2]" 1
175 1 24 TYR HA 1 24 TYR QB 2.183 . 2.730 2.197 2.178 2.219 . 0 0 "[ . 1 . 2]" 1
176 1 24 TYR HA 1 25 TYR H 2.640 . 3.476 2.499 2.123 2.716 . 0 0 "[ . 1 . 2]" 1
177 1 24 TYR HA 1 25 TYR HB3 3.278 . 4.568 4.753 4.627 4.888 0.320 12 0 "[ . 1 . 2]" 1
178 1 24 TYR HA 1 34 ARG H 3.862 2.072 5.652 7.651 7.446 7.968 2.316 20 20 [*-*****************+] 1
179 1 24 TYR HA 1 35 PHE HA 4.020 2.081 5.959 8.518 7.994 9.078 3.119 20 20 [*****************-*+] 1
180 1 24 TYR QB 1 25 TYR H 3.286 2.010 4.582 2.689 2.170 3.088 . 0 0 "[ . 1 . 2]" 1
181 1 24 TYR QB 1 34 ARG QB 3.535 2.036 5.034 7.021 6.676 7.445 2.411 15 20 [*-************+*****] 1
182 1 25 TYR H 1 25 TYR HB2 2.813 . 3.762 2.410 2.188 2.825 . 0 0 "[ . 1 . 2]" 1
183 1 25 TYR H 1 25 TYR HB3 2.778 . 3.704 2.272 2.120 2.651 . 0 0 "[ . 1 . 2]" 1
184 1 25 TYR HA 1 25 TYR HB2 1.808 . 2.200 2.388 2.329 2.447 0.247 8 0 "[ . 1 . 2]" 1
185 1 25 TYR HA 1 25 TYR HB3 2.449 . 3.169 2.998 2.984 3.015 . 0 0 "[ . 1 . 2]" 1
186 1 25 TYR HA 1 26 ASN H 2.388 . 3.072 2.389 2.317 2.468 . 0 0 "[ . 1 . 2]" 1
187 1 25 TYR HA 1 33 LEU H 3.321 . 4.644 3.545 3.253 3.953 . 0 0 "[ . 1 . 2]" 1
188 1 25 TYR HB2 1 57 CYS QB 3.316 . 4.636 3.052 2.412 3.944 . 0 0 "[ . 1 . 2]" 1
189 1 25 TYR HB3 1 26 ASN H 3.251 . 4.519 4.340 4.006 4.488 . 0 0 "[ . 1 . 2]" 1
190 1 26 ASN H 1 26 ASN HB2 2.619 . 3.442 2.716 2.359 3.161 . 0 0 "[ . 1 . 2]" 1
191 1 26 ASN H 1 26 ASN HB3 2.648 . 3.489 2.644 2.538 2.829 . 0 0 "[ . 1 . 2]" 1
192 1 26 ASN H 1 30 LYS H 3.502 2.030 4.974 5.426 4.627 5.836 0.862 6 11 "[ ** *+****-** . 2]" 1
193 1 26 ASN H 1 31 GLN H 3.177 . 4.389 3.774 3.026 4.260 . 0 0 "[ . 1 . 2]" 1
194 1 26 ASN H 1 32 CYS HA 2.796 . 3.734 2.540 1.975 3.901 0.167 20 0 "[ . 1 . 2]" 1
195 1 26 ASN HA 1 26 ASN HB3 2.780 . 3.707 3.024 2.920 3.044 . 0 0 "[ . 1 . 2]" 1
196 1 26 ASN HA 1 27 SER H 2.229 . 2.825 1.940 1.840 2.963 0.138 20 0 "[ . 1 . 2]" 1
197 1 26 ASN HB2 1 29 ARG HB2 2.808 . 3.754 3.867 3.199 4.291 0.537 5 1 "[ + 1 . 2]" 1
198 1 26 ASN HB3 1 29 ARG HB2 1.779 . 2.159 2.394 1.915 2.732 0.573 13 2 "[ - 1 + . 2]" 1
199 1 26 ASN HB3 1 31 GLN H 3.021 . 4.116 3.127 2.570 3.413 . 0 0 "[ . 1 . 2]" 1
200 1 27 SER H 1 27 SER HA 2.888 . 3.889 2.707 1.762 2.814 0.125 20 0 "[ . 1 . 2]" 1
201 1 27 SER H 1 28 ALA H 2.724 . 3.614 2.672 2.558 2.761 . 0 0 "[ . 1 . 2]" 1
202 1 27 SER HA 1 28 ALA H 3.348 2.003 4.693 3.492 3.386 3.520 . 0 0 "[ . 1 . 2]" 1
203 1 27 SER HA 1 30 LYS H 3.108 . 4.267 3.602 3.435 3.734 . 0 0 "[ . 1 . 2]" 1
204 1 28 ALA H 1 28 ALA HA 2.680 . 3.542 2.843 2.830 2.858 . 0 0 "[ . 1 . 2]" 1
205 1 28 ALA H 1 28 ALA MB 2.246 . 2.851 2.234 2.128 2.272 . 0 0 "[ . 1 . 2]" 1
206 1 28 ALA H 1 29 ARG H 2.543 . 3.319 2.344 2.299 2.480 . 0 0 "[ . 1 . 2]" 1
207 1 28 ALA H 1 30 LYS H 3.197 . 4.423 3.606 3.313 3.752 . 0 0 "[ . 1 . 2]" 1
208 1 28 ALA HA 1 28 ALA MB 2.223 . 2.816 2.119 2.030 2.131 . 0 0 "[ . 1 . 2]" 1
209 1 28 ALA HA 1 29 ARG H 3.242 . 4.503 3.444 3.393 3.580 . 0 0 "[ . 1 . 2]" 1
210 1 28 ALA MB 1 29 ARG H 2.304 . 2.941 2.465 2.293 2.656 . 0 0 "[ . 1 . 2]" 1
211 1 29 ARG H 1 29 ARG HA 2.709 . 3.590 2.918 2.661 2.969 . 0 0 "[ . 1 . 2]" 1
212 1 29 ARG H 1 29 ARG HB2 2.499 . 3.248 2.613 2.030 2.895 . 0 0 "[ . 1 . 2]" 1
213 1 29 ARG H 1 29 ARG HB3 2.847 . 3.819 3.750 3.244 3.847 0.028 9 0 "[ . 1 . 2]" 1
214 1 29 ARG H 1 29 ARG QG 2.422 . 3.126 2.948 2.047 3.742 0.616 10 7 "[ . + ** * **-2]" 1
215 1 29 ARG H 1 30 LYS H 2.399 . 3.090 2.392 2.340 2.464 . 0 0 "[ . 1 . 2]" 1
216 1 29 ARG HA 1 29 ARG HB2 2.436 . 3.148 3.017 2.898 3.038 . 0 0 "[ . 1 . 2]" 1
217 1 29 ARG HA 1 29 ARG HB3 2.548 . 3.327 2.515 2.398 2.637 . 0 0 "[ . 1 . 2]" 1
218 1 29 ARG HA 1 29 ARG QG 2.425 . 3.131 2.802 2.343 3.228 0.097 5 0 "[ . 1 . 2]" 1
219 1 29 ARG HA 1 30 LYS H 3.217 . 4.459 3.218 3.142 3.451 . 0 0 "[ . 1 . 2]" 1
220 1 29 ARG HB2 1 30 LYS H 3.121 . 4.290 3.415 2.361 3.724 . 0 0 "[ . 1 . 2]" 1
221 1 29 ARG HB2 1 31 GLN H 3.094 . 4.243 3.030 2.259 3.504 . 0 0 "[ . 1 . 2]" 1
222 1 30 LYS H 1 30 LYS HA 2.287 . 2.915 2.310 2.274 2.352 . 0 0 "[ . 1 . 2]" 1
223 1 30 LYS H 1 30 LYS HB2 3.465 2.024 4.906 2.978 2.902 3.054 . 0 0 "[ . 1 . 2]" 1
224 1 30 LYS H 1 30 LYS HB3 3.261 . 4.537 3.489 3.340 3.588 . 0 0 "[ . 1 . 2]" 1
225 1 30 LYS H 1 30 LYS QG 3.127 . 4.065 4.223 4.164 4.522 0.457 8 0 "[ . 1 . 2]" 1
226 1 30 LYS H 1 31 GLN H 2.572 . 3.366 2.602 2.524 2.686 . 0 0 "[ . 1 . 2]" 1
227 1 30 LYS HA 1 30 LYS HB2 2.336 . 2.991 2.499 2.418 2.534 . 0 0 "[ . 1 . 2]" 1
228 1 30 LYS HA 1 30 LYS HB3 2.361 . 3.030 3.049 3.033 3.065 0.035 7 0 "[ . 1 . 2]" 1
229 1 30 LYS HA 1 30 LYS QG 2.589 . 3.393 2.564 2.478 3.097 . 0 0 "[ . 1 . 2]" 1
230 1 30 LYS HA 1 31 GLN H 2.540 . 3.314 2.524 2.423 2.688 . 0 0 "[ . 1 . 2]" 1
231 1 30 LYS HB3 1 30 LYS QG 2.585 . 3.387 2.361 2.166 2.516 . 0 0 "[ . 1 . 2]" 1
232 1 31 GLN H 1 31 GLN HA 2.782 . 3.711 3.063 3.016 3.095 . 0 0 "[ . 1 . 2]" 1
233 1 31 GLN HA 1 32 CYS H 2.199 . 2.779 2.320 2.183 2.431 . 0 0 "[ . 1 . 2]" 1
234 1 31 GLN HA 1 58 LEU HA 4.086 2.082 6.090 7.417 5.759 10.010 3.920 10 14 "[****-****+*** . *]" 1
235 1 32 CYS H 1 32 CYS HA 2.991 . 4.065 2.724 2.623 2.775 . 0 0 "[ . 1 . 2]" 1
236 1 32 CYS H 1 32 CYS HB2 2.446 . 3.164 2.477 1.995 3.567 0.403 14 0 "[ . 1 . 2]" 1
237 1 32 CYS H 1 32 CYS HB3 2.812 . 3.761 3.165 2.004 4.271 0.510 20 1 "[ . 1 . +]" 1
238 1 32 CYS HA 1 32 CYS HB2 2.905 . 3.917 2.848 2.496 3.018 . 0 0 "[ . 1 . 2]" 1
239 1 32 CYS HA 1 32 CYS HB3 2.663 . 3.514 2.557 2.279 3.043 . 0 0 "[ . 1 . 2]" 1
240 1 32 CYS HA 1 33 LEU H 2.242 . 2.845 2.380 2.271 2.509 . 0 0 "[ . 1 . 2]" 1
241 1 32 CYS HB2 1 54 GLN QB 3.402 2.013 4.791 4.729 3.811 5.584 0.793 18 1 "[ . 1 . + 2]" 1
242 1 32 CYS HB3 1 33 LEU H 3.362 2.005 4.719 3.421 2.929 4.286 . 0 0 "[ . 1 . 2]" 1
243 1 32 CYS HB3 1 54 GLN HA 3.874 2.073 5.675 5.505 4.041 6.263 0.588 8 2 "[ . + 1 - . 2]" 1
244 1 33 LEU H 1 33 LEU HA 2.933 . 3.965 2.944 2.898 2.995 . 0 0 "[ . 1 . 2]" 1
245 1 33 LEU HA 1 34 ARG H 2.269 . 2.887 2.139 1.948 2.728 . 0 0 "[ . 1 . 2]" 1
246 1 33 LEU HA 1 34 ARG HA 4.025 2.081 5.969 4.184 3.929 4.306 . 0 0 "[ . 1 . 2]" 1
247 1 34 ARG H 1 34 ARG HA 2.893 . 3.898 2.868 2.818 2.936 . 0 0 "[ . 1 . 2]" 1
248 1 34 ARG H 1 34 ARG QB 2.092 . 2.617 2.193 2.039 2.476 . 0 0 "[ . 1 . 2]" 1
249 1 34 ARG H 1 34 ARG QG 3.382 2.010 4.754 4.015 3.840 4.183 . 0 0 "[ . 1 . 2]" 1
250 1 34 ARG HA 1 34 ARG QB 2.112 . 2.647 2.355 2.282 2.402 . 0 0 "[ . 1 . 2]" 1
251 1 34 ARG HA 1 34 ARG QG 2.945 . 3.986 2.623 2.479 3.188 . 0 0 "[ . 1 . 2]" 1
252 1 34 ARG HA 1 35 PHE H 2.224 . 2.818 2.068 1.948 2.200 . 0 0 "[ . 1 . 2]" 1
253 1 34 ARG HA 1 35 PHE HA 4.812 2.034 7.590 4.347 4.005 4.551 . 0 0 "[ . 1 . 2]" 1
254 1 34 ARG HA 1 35 PHE QB 3.783 2.066 5.500 4.331 4.200 4.445 . 0 0 "[ . 1 . 2]" 1
255 1 34 ARG QB 1 35 PHE H 3.257 . 3.682 3.532 3.423 3.622 . 0 0 "[ . 1 . 2]" 1
256 1 34 ARG QG 1 35 PHE H 3.081 . 4.220 2.721 2.103 3.374 . 0 0 "[ . 1 . 2]" 1
257 1 35 PHE HA 1 35 PHE QB 1.831 . 2.233 2.202 2.146 2.233 . 0 0 "[ . 1 . 2]" 1
258 1 35 PHE HA 1 36 ASP H 2.395 . 3.084 2.604 2.305 3.002 . 0 0 "[ . 1 . 2]" 1
259 1 35 PHE QB 1 36 ASP H 2.908 . 3.923 2.407 2.279 2.533 . 0 0 "[ . 1 . 2]" 1
260 1 36 ASP H 1 36 ASP HA 2.981 . 4.047 2.850 2.778 2.937 . 0 0 "[ . 1 . 2]" 1
261 1 36 ASP H 1 36 ASP QB 2.160 . 2.720 2.379 2.234 2.498 . 0 0 "[ . 1 . 2]" 1
262 1 36 ASP HA 1 36 ASP QB 1.868 . 2.287 2.417 2.329 2.518 0.231 19 0 "[ . 1 . 2]" 1
263 1 36 ASP HA 1 37 TYR H 2.209 . 2.794 2.120 2.026 2.219 . 0 0 "[ . 1 . 2]" 1
264 1 37 TYR H 1 37 TYR HA 2.725 . 3.616 2.926 2.884 2.955 . 0 0 "[ . 1 . 2]" 1
265 1 37 TYR H 1 37 TYR HB2 2.899 . 3.908 2.731 2.453 2.975 . 0 0 "[ . 1 . 2]" 1
266 1 37 TYR H 1 37 TYR HB3 2.579 . 3.377 2.414 2.261 2.542 . 0 0 "[ . 1 . 2]" 1
267 1 37 TYR HA 1 37 TYR HB2 2.819 . 3.773 2.512 2.473 2.589 . 0 0 "[ . 1 . 2]" 1
268 1 37 TYR HA 1 37 TYR HB3 2.369 . 3.043 3.036 3.022 3.056 0.013 13 0 "[ . 1 . 2]" 1
269 1 37 TYR HA 1 38 THR H 2.324 . 2.972 2.403 2.252 3.158 0.186 20 0 "[ . 1 . 2]" 1
270 1 37 TYR HB2 1 38 THR H 3.765 2.064 5.466 4.451 4.330 5.176 . 0 0 "[ . 1 . 2]" 1
271 1 38 THR H 1 40 GLN H 3.367 2.007 4.727 4.055 3.539 4.420 . 0 0 "[ . 1 . 2]" 1
272 1 39 GLY HA3 1 40 GLN H 2.618 . 3.441 3.345 2.857 3.645 0.204 18 0 "[ . 1 . 2]" 1
273 1 40 GLN H 1 40 GLN HA 2.809 . 3.756 2.891 2.733 3.090 . 0 0 "[ . 1 . 2]" 1
274 1 40 GLN H 1 40 GLN HB2 2.975 . 4.037 3.090 2.908 3.223 . 0 0 "[ . 1 . 2]" 1
275 1 40 GLN H 1 40 GLN HB3 3.187 . 4.406 2.615 2.498 2.727 . 0 0 "[ . 1 . 2]" 1
276 1 40 GLN H 1 40 GLN QG 3.438 2.019 4.857 4.077 3.843 4.312 . 0 0 "[ . 1 . 2]" 1
277 1 40 GLN HA 1 40 GLN HB2 2.634 . 3.466 2.481 2.414 2.650 . 0 0 "[ . 1 . 2]" 1
278 1 40 GLN HA 1 41 GLY H 2.324 . 2.972 2.377 2.100 2.459 . 0 0 "[ . 1 . 2]" 1
279 1 40 GLN HB2 1 40 GLN QG 3.413 2.015 4.811 2.280 2.135 2.350 . 0 0 "[ . 1 . 2]" 1
280 1 40 GLN HB2 1 41 GLY H 3.228 . 4.478 4.469 4.243 4.638 0.160 15 0 "[ . 1 . 2]" 1
281 1 40 GLN HB3 1 41 GLY H 3.012 . 4.101 4.256 4.037 4.426 0.325 15 0 "[ . 1 . 2]" 1
282 1 40 GLN QG 1 41 GLY H 3.091 . 4.238 3.334 2.692 4.176 . 0 0 "[ . 1 . 2]" 1
283 1 41 GLY H 1 41 GLY HA3 2.465 . 3.194 2.348 2.283 2.445 . 0 0 "[ . 1 . 2]" 1
284 1 41 GLY HA3 1 42 GLY H 2.473 . 3.207 2.820 2.750 2.918 . 0 0 "[ . 1 . 2]" 1
285 1 42 GLY H 1 42 GLY HA3 2.533 . 3.303 2.936 2.836 2.968 . 0 0 "[ . 1 . 2]" 1
286 1 42 GLY HA3 1 43 ASN H 2.417 . 3.118 2.822 2.307 3.015 . 0 0 "[ . 1 . 2]" 1
287 1 43 ASN H 1 43 ASN HA 2.951 . 3.996 2.958 2.912 3.015 . 0 0 "[ . 1 . 2]" 1
288 1 43 ASN H 1 44 GLU H 3.468 2.025 4.911 4.281 4.215 4.341 . 0 0 "[ . 1 . 2]" 1
289 1 43 ASN HA 1 44 GLU H 2.586 . 3.388 2.256 2.122 2.388 . 0 0 "[ . 1 . 2]" 1
290 1 44 GLU H 1 44 GLU HA 2.759 . 3.672 2.878 2.812 3.010 . 0 0 "[ . 1 . 2]" 1
291 1 44 GLU H 1 44 GLU HB2 2.231 . 2.828 2.632 2.290 3.620 0.792 2 4 "[ +-** 1 . 2]" 1
292 1 44 GLU H 1 44 GLU HB3 2.857 . 3.837 3.335 2.487 3.608 . 0 0 "[ . 1 . 2]" 1
293 1 44 GLU HA 1 44 GLU HB2 2.301 . 2.936 2.867 2.342 3.014 0.078 14 0 "[ . 1 . 2]" 1
294 1 44 GLU HA 1 44 GLU HB3 2.555 . 3.339 2.416 2.296 2.531 . 0 0 "[ . 1 . 2]" 1
295 1 45 ASN H 1 45 ASN HA 2.769 . 3.689 2.915 2.816 2.964 . 0 0 "[ . 1 . 2]" 1
296 1 45 ASN H 1 45 ASN HB2 2.638 . 3.473 2.695 2.548 2.810 . 0 0 "[ . 1 . 2]" 1
297 1 45 ASN H 1 45 ASN HB3 2.579 . 3.377 2.500 2.369 2.629 . 0 0 "[ . 1 . 2]" 1
298 1 45 ASN H 1 46 ASN H 3.555 2.039 5.071 3.897 3.714 4.096 . 0 0 "[ . 1 . 2]" 1
299 1 45 ASN HA 1 45 ASN HB2 2.670 . 3.526 2.533 2.437 2.618 . 0 0 "[ . 1 . 2]" 1
300 1 45 ASN HA 1 45 ASN HB3 2.870 . 3.858 3.050 3.025 3.067 . 0 0 "[ . 1 . 2]" 1
301 1 45 ASN HA 1 46 ASN H 2.395 . 3.083 2.199 2.020 2.840 . 0 0 "[ . 1 . 2]" 1
302 1 46 ASN H 1 46 ASN HB2 2.839 . 3.806 3.131 2.219 3.362 . 0 0 "[ . 1 . 2]" 1
303 1 46 ASN H 1 46 ASN HB3 2.952 . 3.998 2.620 2.017 2.822 . 0 0 "[ . 1 . 2]" 1
304 1 46 ASN HA 1 46 ASN HB2 2.921 . 3.945 2.441 2.384 2.519 . 0 0 "[ . 1 . 2]" 1
305 1 46 ASN HA 1 46 ASN HB3 2.802 . 3.744 3.024 2.984 3.040 . 0 0 "[ . 1 . 2]" 1
306 1 46 ASN HA 1 47 PHE H 2.428 . 3.136 2.230 2.124 2.382 . 0 0 "[ . 1 . 2]" 1
307 1 46 ASN HA 1 47 PHE HA 3.348 2.003 4.693 4.349 4.237 4.466 . 0 0 "[ . 1 . 2]" 1
308 1 47 PHE H 1 47 PHE QB 3.433 2.019 3.769 2.539 2.461 2.639 . 0 0 "[ . 1 . 2]" 1
309 1 47 PHE HA 1 47 PHE QB 1.906 . 2.342 2.374 2.341 2.408 0.066 15 0 "[ . 1 . 2]" 1
310 1 47 PHE HA 1 48 ARG H 2.433 . 3.143 2.189 2.054 2.316 . 0 0 "[ . 1 . 2]" 1
311 1 47 PHE HA 1 48 ARG QB 2.847 . 3.819 3.961 3.655 4.182 0.363 15 0 "[ . 1 . 2]" 1
312 1 47 PHE HA 1 49 ARG H 2.591 . 3.397 3.709 3.575 3.846 0.449 19 0 "[ . 1 . 2]" 1
313 1 47 PHE QB 1 48 ARG H 2.910 . 3.706 2.970 2.796 3.232 . 0 0 "[ . 1 . 2]" 1
314 1 47 PHE QB 1 49 ARG H 2.469 . 3.200 2.661 2.525 2.997 . 0 0 "[ . 1 . 2]" 1
315 1 47 PHE QB 1 53 CYS H 3.274 . 4.560 3.104 2.895 3.535 . 0 0 "[ . 1 . 2]" 1
316 1 48 ARG H 1 48 ARG HA 2.877 . 3.870 2.927 2.703 3.085 . 0 0 "[ . 1 . 2]" 1
317 1 48 ARG H 1 48 ARG QB 2.786 . 2.984 2.272 2.001 2.522 . 0 0 "[ . 1 . 2]" 1
318 1 48 ARG H 1 49 ARG H 2.528 . 3.295 2.296 2.214 2.550 . 0 0 "[ . 1 . 2]" 1
319 1 48 ARG HA 1 48 ARG QB 2.233 . 2.832 2.355 2.259 2.406 . 0 0 "[ . 1 . 2]" 1
320 1 48 ARG HA 1 49 ARG H 3.214 . 4.453 3.515 3.434 3.570 . 0 0 "[ . 1 . 2]" 1
321 1 48 ARG HA 1 49 ARG HA 3.538 2.036 5.040 4.431 4.265 4.632 . 0 0 "[ . 1 . 2]" 1
322 1 48 ARG QB 1 49 ARG H 2.676 . 3.535 3.267 2.950 3.502 . 0 0 "[ . 1 . 2]" 1
323 1 48 ARG QB 1 52 ASP QB 3.827 2.069 5.585 4.744 3.843 5.229 . 0 0 "[ . 1 . 2]" 1
324 1 49 ARG H 1 49 ARG HA 2.853 . 3.829 2.847 2.809 2.903 . 0 0 "[ . 1 . 2]" 1
325 1 49 ARG H 1 49 ARG QB 3.048 . 3.816 2.487 2.290 2.708 . 0 0 "[ . 1 . 2]" 1
326 1 49 ARG H 1 52 ASP QB 2.798 . 3.738 2.809 2.450 2.962 . 0 0 "[ . 1 . 2]" 1
327 1 49 ARG HA 1 49 ARG QB 2.438 . 3.152 2.338 2.275 2.395 . 0 0 "[ . 1 . 2]" 1
328 1 49 ARG QB 1 51 TYR QB 3.499 2.030 4.968 4.239 3.538 4.875 . 0 0 "[ . 1 . 2]" 1
329 1 49 ARG QB 1 52 ASP H 2.739 . 3.512 2.955 2.463 3.331 . 0 0 "[ . 1 . 2]" 1
330 1 49 ARG QB 1 52 ASP HA 3.881 2.073 5.689 4.670 4.287 5.194 . 0 0 "[ . 1 . 2]" 1
331 1 49 ARG QB 1 52 ASP QB 3.325 . 4.652 2.558 1.880 3.361 0.118 2 0 "[ . 1 . 2]" 1
332 1 51 TYR QB 1 52 ASP H 2.791 . 3.725 2.689 2.260 2.917 . 0 0 "[ . 1 . 2]" 1
333 1 51 TYR QB 1 52 ASP QB 3.397 2.012 4.782 4.535 4.047 4.830 0.048 15 0 "[ . 1 . 2]" 1
334 1 51 TYR QB 1 54 GLN QB 3.330 . 4.660 4.010 3.582 4.419 . 0 0 "[ . 1 . 2]" 1
335 1 51 TYR QB 1 55 ARG QD 3.334 2.039 4.668 5.055 4.763 6.205 1.537 13 4 "[ .-* 1 *+ . 2]" 1
336 1 52 ASP H 1 52 ASP HA 2.856 . 3.835 2.853 2.821 2.900 . 0 0 "[ . 1 . 2]" 1
337 1 52 ASP H 1 52 ASP QB 3.096 . 3.300 2.403 2.235 2.476 . 0 0 "[ . 1 . 2]" 1
338 1 52 ASP H 1 53 CYS H 2.635 . 3.468 2.807 2.573 2.924 . 0 0 "[ . 1 . 2]" 1
339 1 52 ASP HA 1 52 ASP QB 2.147 . 2.700 2.429 2.371 2.502 . 0 0 "[ . 1 . 2]" 1
340 1 52 ASP HA 1 53 CYS H 3.353 2.004 4.702 3.517 3.430 3.567 . 0 0 "[ . 1 . 2]" 1
341 1 52 ASP HA 1 55 ARG H 3.118 . 4.285 3.696 3.494 4.976 0.691 9 1 "[ . +1 . 2]" 1
342 1 52 ASP HA 1 55 ARG QB 2.173 . 2.740 2.837 2.513 3.166 0.426 9 0 "[ . 1 . 2]" 1
343 1 52 ASP HA 1 55 ARG QD 4.570 2.064 7.076 3.666 3.083 4.889 . 0 0 "[ . 1 . 2]" 1
344 1 52 ASP HA 1 55 ARG QG 2.949 . 3.992 4.781 4.431 5.107 1.115 12 19 "[* -********+********]" 1
345 1 52 ASP HA 1 56 THR H 2.766 . 3.684 3.892 3.659 4.108 0.424 13 0 "[ . 1 . 2]" 1
346 1 52 ASP HA 1 56 THR HG1 3.584 2.043 5.125 7.344 6.843 7.691 2.566 15 20 [*********-****+*****] 1
347 1 52 ASP QB 1 53 CYS H 2.567 . 3.358 2.524 2.369 2.669 . 0 0 "[ . 1 . 2]" 1
348 1 52 ASP QB 1 53 CYS HA 3.343 2.002 4.684 3.961 3.796 4.284 . 0 0 "[ . 1 . 2]" 1
349 1 53 CYS H 1 53 CYS HA 2.943 . 3.982 2.837 2.819 2.867 . 0 0 "[ . 1 . 2]" 1
350 1 53 CYS H 1 53 CYS QB 2.701 . 3.245 2.414 2.140 2.713 . 0 0 "[ . 1 . 2]" 1
351 1 53 CYS H 1 54 GLN H 2.590 . 3.395 2.542 2.493 2.646 . 0 0 "[ . 1 . 2]" 1
352 1 53 CYS HA 1 53 CYS QB 2.538 . 3.311 2.239 2.123 2.393 . 0 0 "[ . 1 . 2]" 1
353 1 53 CYS HA 1 54 GLN H 3.889 2.074 5.704 3.201 3.162 3.252 . 0 0 "[ . 1 . 2]" 1
354 1 53 CYS HA 1 56 THR HB 3.180 . 4.394 4.939 4.588 5.401 1.007 20 12 "[-* .****1** *.* * +]" 1
355 1 53 CYS HA 1 57 CYS H 3.078 . 4.215 4.029 3.808 4.392 0.177 9 0 "[ . 1 . 2]" 1
356 1 53 CYS QB 1 54 GLN H 3.122 . 3.691 2.561 1.988 3.035 . 0 0 "[ . 1 . 2]" 1
357 1 53 CYS QB 1 54 GLN HA 2.862 . 3.845 4.224 3.962 4.508 0.663 15 5 "[-* . 1 + * *2]" 1
358 1 54 GLN H 1 54 GLN HA 2.792 . 3.727 2.811 2.678 2.882 . 0 0 "[ . 1 . 2]" 1
359 1 54 GLN H 1 54 GLN QB 2.618 . 3.336 2.482 2.391 2.567 . 0 0 "[ . 1 . 2]" 1
360 1 54 GLN H 1 55 ARG H 2.851 . 3.826 3.018 2.898 4.232 0.406 9 0 "[ . 1 . 2]" 1
361 1 54 GLN HA 1 54 GLN QB 2.533 . 3.032 2.303 2.194 2.362 . 0 0 "[ . 1 . 2]" 1
362 1 54 GLN HA 1 55 ARG H 3.669 2.054 5.284 3.442 3.398 3.732 . 0 0 "[ . 1 . 2]" 1
363 1 54 GLN HA 1 57 CYS H 3.678 2.054 5.302 3.929 3.504 4.612 . 0 0 "[ . 1 . 2]" 1
364 1 54 GLN HA 1 58 LEU H 2.822 . 3.777 3.781 3.036 5.196 1.419 20 3 "[ . - * . +]" 1
365 1 54 GLN HA 1 58 LEU HA 3.955 2.078 5.832 5.186 4.440 6.007 0.175 20 0 "[ . 1 . 2]" 1
366 1 54 GLN HA 1 58 LEU QB 2.644 . 3.110 2.982 1.851 4.670 1.560 10 4 "[ . - + * . *]" 1
367 1 54 GLN QB 1 55 ARG H 2.763 . 3.679 2.499 2.274 2.847 . 0 0 "[ . 1 . 2]" 1
368 1 55 ARG H 1 55 ARG QB 2.300 . 2.935 2.259 2.111 2.362 . 0 0 "[ . 1 . 2]" 1
369 1 55 ARG H 1 55 ARG QG 2.725 . 3.616 3.975 3.277 4.054 0.438 12 0 "[ . 1 . 2]" 1
370 1 55 ARG H 1 56 THR H 2.754 . 3.664 2.895 2.765 3.046 . 0 0 "[ . 1 . 2]" 1
371 1 55 ARG QB 1 55 ARG QD 1.920 . 2.362 2.080 2.019 2.310 . 0 0 "[ . 1 . 2]" 1
372 1 55 ARG QB 1 56 THR H 2.809 . 3.756 2.533 2.068 2.720 . 0 0 "[ . 1 . 2]" 1
373 1 55 ARG QG 1 56 THR H 3.113 . 4.276 3.574 3.349 3.778 . 0 0 "[ . 1 . 2]" 1
374 1 56 THR H 1 56 THR HA 2.809 . 3.756 2.776 2.726 2.842 . 0 0 "[ . 1 . 2]" 1
375 1 56 THR H 1 56 THR HB 2.472 . 3.205 2.597 2.505 2.663 . 0 0 "[ . 1 . 2]" 1
376 1 56 THR H 1 57 CYS H 2.610 . 3.427 2.779 2.590 2.861 . 0 0 "[ . 1 . 2]" 1
377 1 56 THR HA 1 56 THR HG1 2.265 . 2.881 2.618 2.272 3.553 0.672 7 1 "[ . + 1 . 2]" 1
378 1 56 THR HA 1 57 CYS H 3.522 2.034 5.010 3.553 3.447 3.626 . 0 0 "[ . 1 . 2]" 1
379 1 56 THR HB 1 57 CYS H 2.689 . 3.556 4.215 4.150 4.289 0.733 11 20 [*********-+*********] 1
380 1 56 THR HG1 1 57 CYS H 2.805 . 3.749 4.350 3.875 5.167 1.418 10 9 "[ ** *- +* * . * *]" 1
381 1 56 THR HG1 1 59 TYR QB 4.253 2.082 6.424 6.169 4.152 7.636 1.212 19 2 "[ . - 1 . +2]" 1
382 1 57 CYS H 1 57 CYS HA 2.876 . 3.868 2.930 2.888 2.975 . 0 0 "[ . 1 . 2]" 1
383 1 57 CYS H 1 57 CYS QB 2.668 . 3.522 2.484 2.352 2.590 . 0 0 "[ . 1 . 2]" 1
384 1 57 CYS H 1 59 TYR H 3.779 2.065 5.493 4.077 3.867 4.299 . 0 0 "[ . 1 . 2]" 1
385 1 57 CYS HA 1 57 CYS QB 2.954 . 3.560 2.357 2.288 2.534 . 0 0 "[ . 1 . 2]" 1
386 1 57 CYS QB 1 58 LEU H 3.396 2.012 4.780 3.371 3.203 3.767 . 0 0 "[ . 1 . 2]" 1
387 1 57 CYS QB 1 58 LEU HA 3.682 2.055 5.309 4.128 3.816 4.846 . 0 0 "[ . 1 . 2]" 1
388 1 58 LEU H 1 58 LEU HA 2.866 . 3.852 2.873 2.746 2.935 . 0 0 "[ . 1 . 2]" 1
389 1 58 LEU H 1 58 LEU QB 2.740 . 3.377 2.323 1.731 2.919 0.108 13 0 "[ . 1 . 2]" 1
390 1 58 LEU H 1 59 TYR H 2.479 . 3.217 2.226 1.770 2.522 . 0 0 "[ . 1 . 2]" 1
391 1 58 LEU HA 1 58 LEU QB 2.490 . 3.234 2.315 1.914 2.417 0.003 13 0 "[ . 1 . 2]" 1
392 1 58 LEU HA 1 59 TYR H 2.789 . 3.723 3.467 3.219 3.767 0.044 13 0 "[ . 1 . 2]" 1
393 1 58 LEU QB 1 59 TYR H 2.499 . 3.248 3.081 2.466 3.579 0.331 20 0 "[ . 1 . 2]" 1
394 1 59 TYR H 1 59 TYR HA 2.775 . 3.699 2.895 2.790 2.967 . 0 0 "[ . 1 . 2]" 1
395 1 59 TYR H 1 59 TYR QB 2.820 . 3.478 2.445 2.293 2.616 . 0 0 "[ . 1 . 2]" 1
396 1 59 TYR H 1 60 THR H 3.305 . 4.615 3.816 3.193 4.528 . 0 0 "[ . 1 . 2]" 1
397 1 59 TYR HA 1 59 TYR QB 2.730 . 3.624 2.379 2.251 2.432 . 0 0 "[ . 1 . 2]" 1
398 1 59 TYR HA 1 60 THR H 2.545 . 3.322 2.259 1.865 2.543 . 0 0 "[ . 1 . 2]" 1
399 1 59 TYR QB 1 60 THR H 3.597 2.045 5.025 3.803 3.622 4.027 . 0 0 "[ . 1 . 2]" 1
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