NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652175 |
6svc   |
34432 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6svc
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 444
_Distance_constraint_stats_list.Viol_count 7633
_Distance_constraint_stats_list.Viol_total 129257.438
_Distance_constraint_stats_list.Viol_max 4.918
_Distance_constraint_stats_list.Viol_rms 0.7973
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7278
_Distance_constraint_stats_list.Viol_average_violations_only 0.8467
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 LYS 104.311 3.427 10 20 [***-*****+**********]
1 3 LEU 384.703 3.427 10 20 [*********+*********-]
1 4 PRO 327.219 3.140 19 20 [*****-************+*]
1 5 PRO 27.687 0.738 12 17 "[*** *******+-*.*** *]"
1 6 GLY 101.744 2.488 8 20 [****-**+************]
1 7 TRP 724.500 4.277 7 20 [******+************-]
1 8 GLU 267.065 4.847 14 20 [****-********+******]
1 9 LYS 379.515 4.213 19 20 [****************-*+*]
1 10 ARG 300.971 3.650 6 20 [*****+*****-********]
1 11 MET 366.389 4.062 17 20 [*********-******+***]
1 12 SER 208.600 2.171 15 20 [*********-****+*****]
1 13 ARG 317.631 3.806 2 20 [*+***-**************]
1 14 ASN 336.487 3.806 2 20 [*+*******-**********]
1 15 SER 140.416 3.088 9 20 [********+****-******]
1 16 GLY 182.771 4.062 17 20 [*********-******+***]
1 17 ARG 252.047 3.396 9 20 [********+********-**]
1 18 VAL 410.391 3.650 6 20 [*****+***********-**]
1 19 TYR 911.090 4.918 10 20 [*****-***+**********]
1 20 TYR 534.552 4.213 19 20 [****-*************+*]
1 21 PHE 674.738 3.603 11 20 [**********+-********]
1 22 ASN 438.019 4.277 7 20 [**-***+*************]
1 23 HIS 442.271 4.847 14 20 [*********-***+******]
1 24 ILE 458.982 4.799 5 20 [****+**************-]
1 25 THR 341.871 2.569 14 20 [***-*********+******]
1 26 ASN 301.858 2.950 9 20 [**-*****+***********]
1 27 ALA 352.833 2.058 9 20 [-*******+***********]
1 28 SER 517.337 4.918 10 20 [*********+**-*******]
1 29 GLN 623.385 4.574 10 20 [*********+****-*****]
1 30 PHE 258.475 3.396 9 20 [***-****+***********]
1 31 GLU 244.942 2.636 14 20 [*******-*****+******]
1 32 ARG 321.101 2.923 12 20 [*******-***+********]
1 33 PRO 456.330 4.100 14 20 [******-******+******]
1 34 SER 49.739 1.323 13 20 [*****-******+*******]
1 35 GLY 153.523 3.140 19 20 [******************+-]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LYS HA 1 2 LYS HD3 . . 4.340 4.441 4.186 4.754 0.414 5 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 3 LEU H . . 2.670 2.467 2.149 2.868 0.198 10 0 "[ . 1 . 2]" 1
3 1 2 LYS HA 1 3 LEU HG . . 3.020 6.010 4.230 6.447 3.427 10 20 [*********+****-*****] 1
4 1 2 LYS QB 1 3 LEU H . . 2.950 3.773 3.469 3.947 0.997 5 20 [***-+***************] 1
5 1 2 LYS QG 1 3 LEU H . . 3.230 4.469 4.241 4.570 1.340 10 20 [****-****+**********] 1
6 1 3 LEU H 1 3 LEU HA . . 2.840 2.928 2.818 2.949 0.109 8 0 "[ . 1 . 2]" 1
7 1 3 LEU H 1 3 LEU QB . . 2.390 2.526 2.370 3.300 0.910 15 3 "[ -. 1 + *2]" 1
8 1 3 LEU H 1 3 LEU QD . . 3.330 2.770 2.624 3.469 0.139 15 0 "[ . 1 . 2]" 1
9 1 3 LEU H 1 3 LEU HG . . 2.020 4.242 2.668 4.518 2.498 8 20 [*******+**********-*] 1
10 1 3 LEU HA 1 3 LEU QB . . 2.430 2.422 2.162 2.475 0.045 10 0 "[ . 1 . 2]" 1
11 1 3 LEU HA 1 3 LEU QD . . 2.350 2.504 2.320 3.428 1.078 15 3 "[ *. 1 + -2]" 1
12 1 3 LEU HA 1 3 LEU HG . . 2.430 2.779 2.594 3.673 1.243 19 3 "[ -. 1 * +2]" 1
13 1 3 LEU HA 1 4 PRO QD . . 2.000 2.123 2.099 2.143 0.143 14 0 "[ . 1 . 2]" 1
14 1 3 LEU HA 1 4 PRO QG . . 3.680 4.037 4.010 4.060 0.380 7 0 "[ . 1 . 2]" 1
15 1 3 LEU HA 1 9 LYS QB . . 3.440 5.592 5.308 6.373 2.933 4 20 [***+*****-**********] 1
16 1 3 LEU QB 1 3 LEU QD . . 1.800 1.900 1.782 1.932 0.132 12 0 "[ . 1 . 2]" 1
17 1 3 LEU QB 1 3 LEU HG . . 2.350 2.329 2.289 2.533 0.183 4 0 "[ . 1 . 2]" 1
18 1 3 LEU QB 1 4 PRO QD . . 3.500 2.019 1.871 2.108 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU QB 1 7 TRP H . . 3.020 4.216 3.941 5.409 2.389 4 20 [***+*******-********] 1
20 1 3 LEU QB 1 7 TRP QB . . 1.910 2.517 2.321 3.412 1.502 4 5 "[ +. - 1 * **]" 1
21 1 3 LEU QD 1 4 PRO QD . . 2.500 3.060 2.715 3.119 0.619 6 17 "[*** *+***-****.*** *]" 1
22 1 3 LEU QD 1 7 TRP QB . . 1.900 2.299 2.076 2.466 0.566 19 2 "[ . 1 . +-]" 1
23 1 3 LEU QD 1 8 GLU H . . 2.500 3.558 3.211 4.194 1.694 19 20 [***********-******+*] 1
24 1 3 LEU QD 1 8 GLU HA . . 2.690 3.281 2.867 3.426 0.736 13 16 "[*** *******-+*.*** 2]" 1
25 1 3 LEU QD 1 9 LYS H . . 2.440 2.673 2.556 3.327 0.887 4 1 "[ +. 1 . 2]" 1
26 1 3 LEU QD 1 20 TYR HA . . 2.500 3.950 3.337 4.914 2.414 19 20 [***********-******+*] 1
27 1 3 LEU QD 1 20 TYR QB . . 2.850 3.099 2.161 4.555 1.705 19 3 "[ -. 1 * +2]" 1
28 1 3 LEU QD 1 20 TYR QD . . 2.360 2.364 2.190 3.136 0.776 19 2 "[ . 1 - +2]" 1
29 1 3 LEU QD 1 20 TYR QE . . 2.160 2.376 2.152 2.710 0.550 19 1 "[ . 1 . +2]" 1
30 1 3 LEU QD 1 33 PRO QD . . 2.190 3.442 3.017 5.397 3.207 19 20 [*******-**********+*] 1
31 1 3 LEU QD 1 33 PRO QG . . 2.740 3.168 2.683 5.477 2.737 19 3 "[ -. 1 * +2]" 1
32 1 4 PRO HA 1 5 PRO HD3 . . 2.900 2.395 2.301 2.416 . 0 0 "[ . 1 . 2]" 1
33 1 4 PRO QB 1 5 PRO HD2 . . 1.970 1.930 1.854 2.302 0.332 4 0 "[ . 1 . 2]" 1
34 1 4 PRO QB 1 7 TRP HD1 . . 2.290 3.381 2.354 3.660 1.370 10 17 "[*** **-**+****.*** *]" 1
35 1 4 PRO QB 1 7 TRP HE1 . . 3.310 4.981 3.394 5.383 2.073 18 17 "[*** **-*******.**+ *]" 1
36 1 4 PRO QD 1 7 TRP QB . . 2.360 2.753 2.599 3.237 0.877 4 3 "[ +. 1 * -2]" 1
37 1 4 PRO QD 1 7 TRP HE1 . . 3.520 5.364 5.256 5.574 2.054 19 20 [***********-******+*] 1
38 1 4 PRO QD 1 32 ARG HA . . 3.220 5.439 4.178 5.777 2.557 7 20 [******+*******-*****] 1
39 1 4 PRO QD 1 32 ARG QG . . 2.130 4.195 2.251 5.053 2.923 12 17 "[*** *******+**.**- *]" 1
40 1 4 PRO QD 1 33 PRO QB . . 2.680 3.982 3.734 5.246 2.566 19 20 [******************+-] 1
41 1 4 PRO QD 1 33 PRO QD . . 3.160 3.898 3.403 4.046 0.886 8 17 "[*** ***+***-**.*** *]" 1
42 1 4 PRO QD 1 33 PRO QG . . 2.680 2.768 2.571 3.841 1.161 19 3 "[ -. 1 * +2]" 1
43 1 4 PRO QG 1 7 TRP HD1 . . 3.500 2.182 2.075 2.410 . 0 0 "[ . 1 . 2]" 1
44 1 4 PRO QG 1 7 TRP HE1 . . 3.580 3.820 3.442 3.959 0.379 18 0 "[ . 1 . 2]" 1
45 1 4 PRO QG 1 33 PRO QB . . 2.210 3.402 3.196 3.718 1.508 19 20 [********-*********+*] 1
46 1 4 PRO QG 1 34 SER HA . . 3.760 3.992 3.473 4.598 0.838 8 7 "[ .-*+*1* * . *]" 1
47 1 4 PRO QG 1 35 GLY H . . 4.080 4.695 4.389 5.339 1.259 8 10 "[ *.**+*1 *** * -]" 1
48 1 4 PRO QG 1 35 GLY QA . . 2.550 3.994 2.761 5.690 3.140 19 18 "[********** ******-+2]" 1
49 1 5 PRO HA 1 6 GLY H . . 1.940 2.174 2.157 2.226 0.286 4 0 "[ . 1 . 2]" 1
50 1 5 PRO HA 1 6 GLY QA . . 3.920 3.918 3.903 3.980 0.060 4 0 "[ . 1 . 2]" 1
51 1 5 PRO HA 1 7 TRP H . . 3.150 3.667 3.310 3.858 0.708 12 15 "[*** .* ****+-*.*** *]" 1
52 1 5 PRO QB 1 6 GLY H . . 2.870 3.450 2.991 3.608 0.738 12 17 "[*** -******+**.*** *]" 1
53 1 6 GLY H 1 6 GLY QA . . 2.160 2.348 2.251 2.391 0.231 12 0 "[ . 1 . 2]" 1
54 1 6 GLY H 1 7 TRP H . . 2.500 2.466 2.375 2.778 0.278 15 0 "[ . 1 . 2]" 1
55 1 6 GLY H 1 24 ILE MD . . 2.690 4.866 4.504 5.178 2.488 8 20 [*******+******-*****] 1
56 1 6 GLY QA 1 7 TRP H . . 2.490 2.851 2.817 2.885 0.395 4 0 "[ . 1 . 2]" 1
57 1 6 GLY QA 1 22 ASN QD . . 2.330 3.731 3.040 4.279 1.949 9 20 [**-*****+***********] 1
58 1 6 GLY QA 1 24 ILE MD . . 2.590 2.522 2.412 2.751 0.161 4 0 "[ . 1 . 2]" 1
59 1 6 GLY QA 1 24 ILE QG . . 3.060 3.003 2.713 3.508 0.448 9 0 "[ . 1 . 2]" 1
60 1 7 TRP H 1 7 TRP HA . . 2.490 2.927 2.912 2.936 0.446 7 0 "[ . 1 . 2]" 1
61 1 7 TRP H 1 7 TRP QB . . 2.610 2.294 2.240 2.437 . 0 0 "[ . 1 . 2]" 1
62 1 7 TRP H 1 7 TRP HD1 . . 2.320 3.068 2.512 3.278 0.958 5 17 "[*** +******-**.*** *]" 1
63 1 7 TRP H 1 8 GLU H . . 3.300 4.567 4.548 4.582 1.282 12 20 [******-****+********] 1
64 1 7 TRP H 1 22 ASN QB . . 2.570 6.116 5.264 6.847 4.277 7 20 [******+*******-*****] 1
65 1 7 TRP HA 1 7 TRP QB . . 2.330 2.455 2.373 2.475 0.145 6 0 "[ . 1 . 2]" 1
66 1 7 TRP HA 1 7 TRP HE3 . . 2.390 3.347 3.215 3.474 1.084 12 20 [****-******+********] 1
67 1 7 TRP HA 1 8 GLU H . . 1.940 2.316 2.250 2.369 0.429 12 0 "[ . 1 . 2]" 1
68 1 7 TRP HA 1 22 ASN HA . . 2.100 2.696 2.166 3.298 1.198 9 10 "[** . **+* * *.* -]" 1
69 1 7 TRP HA 1 23 HIS H . . 3.190 3.697 3.440 4.107 0.917 9 8 "[ * - **+* *.* 2]" 1
70 1 7 TRP QB 1 7 TRP HD1 . . 2.570 2.631 2.599 2.675 0.105 19 0 "[ . 1 . 2]" 1
71 1 7 TRP QB 1 7 TRP HE3 . . 2.760 2.529 2.476 2.578 . 0 0 "[ . 1 . 2]" 1
72 1 7 TRP QB 1 8 GLU H . . 2.590 2.657 2.534 2.795 0.205 4 0 "[ . 1 . 2]" 1
73 1 7 TRP QB 1 33 PRO QG . . 2.760 3.255 3.104 3.827 1.067 19 4 "[ *. - 1 * +2]" 1
74 1 7 TRP HE1 1 22 ASN QD . . 2.800 3.138 2.743 3.634 0.834 8 8 "[***-. + 1 * .* *]" 1
75 1 7 TRP HE1 1 33 PRO QB . . 3.070 3.299 3.065 3.749 0.679 4 4 "[ +. - 1 * *2]" 1
76 1 7 TRP HE1 1 33 PRO QG . . 4.120 4.424 3.323 4.870 0.750 8 5 "[ .*-+ 1 * . *]" 1
77 1 7 TRP HE3 1 8 GLU H . . 2.200 2.942 2.705 3.623 1.423 19 20 [****-*************+*] 1
78 1 7 TRP HE3 1 20 TYR QB . . 1.660 2.149 2.000 2.511 0.851 12 9 "[- **. * 1 +* * **]" 1
79 1 7 TRP HE3 1 21 PHE H . . 2.760 2.943 2.821 3.376 0.616 4 3 "[ +. 1 - *2]" 1
80 1 7 TRP HE3 1 21 PHE HA . . 2.800 4.070 3.157 4.634 1.834 9 17 "[*** ****+**-**.*** *]" 1
81 1 7 TRP HE3 1 22 ASN QB . . 2.490 3.690 3.119 4.197 1.707 7 20 [******+***********-*] 1
82 1 7 TRP HE3 1 33 PRO QB . . 2.810 4.392 4.160 5.451 2.641 19 20 [****************-*+*] 1
83 1 7 TRP HE3 1 33 PRO QG . . 3.380 3.415 3.321 3.598 0.218 19 0 "[ . 1 . 2]" 1
84 1 7 TRP HH2 1 27 ALA MB . . 2.560 3.085 2.594 3.512 0.952 14 14 "[*** .** *1***+.**- *]" 1
85 1 7 TRP HH2 1 29 GLN QB . . 0.840 3.492 2.685 4.545 3.705 19 20 [******************+-] 1
86 1 7 TRP HZ2 1 22 ASN QB . . 2.740 3.227 3.057 3.633 0.893 19 5 "[ *. *1- * +2]" 1
87 1 7 TRP HZ2 1 22 ASN QD . . 3.050 3.533 2.872 4.437 1.387 2 7 "[*+* . * 1 * .* -]" 1
88 1 7 TRP HZ2 1 27 ALA MB . . 3.310 3.704 3.335 4.282 0.972 4 7 "[- *+. 1 ** **]" 1
89 1 7 TRP HZ2 1 33 PRO QB . . 2.600 3.257 3.010 3.567 0.967 8 18 "[*** ***+-********* *]" 1
90 1 7 TRP HZ3 1 21 PHE HA . . 2.150 3.095 2.363 3.664 1.514 9 19 "[********+** ****-***]" 1
91 1 7 TRP HZ3 1 22 ASN H . . 2.350 3.287 3.041 3.715 1.365 8 20 [**-****+************] 1
92 1 7 TRP HZ3 1 22 ASN QB . . 2.440 3.398 3.079 3.627 1.187 17 20 [***-************+***] 1
93 1 7 TRP HZ3 1 28 SER HA . . 2.110 3.280 2.581 3.776 1.666 9 19 [********+*****.***-*] 1
94 1 7 TRP HZ3 1 29 GLN H . . 2.260 3.393 2.867 3.870 1.610 5 20 [****+************-**] 1
95 1 7 TRP HZ3 1 29 GLN QB . . 2.410 4.208 3.204 5.360 2.950 9 20 [***-****+***********] 1
96 1 8 GLU H 1 8 GLU HA . . 2.810 2.941 2.932 2.947 0.137 4 0 "[ . 1 . 2]" 1
97 1 8 GLU H 1 8 GLU QB . . 2.420 2.597 2.469 2.747 0.327 15 0 "[ . 1 . 2]" 1
98 1 8 GLU H 1 8 GLU QG . . 2.740 3.820 2.914 4.166 1.426 19 15 "[*** ******* **. *-+2]" 1
99 1 8 GLU H 1 21 PHE H . . 2.490 3.092 2.566 3.482 0.992 12 17 "[*** *******+**.**- *]" 1
100 1 8 GLU H 1 21 PHE QB . . 2.820 4.256 3.579 4.597 1.777 12 20 [***********+******-*] 1
101 1 8 GLU H 1 22 ASN HA . . 3.170 3.641 3.380 4.166 0.996 7 6 "[ - . +*** *. 2]" 1
102 1 8 GLU HA 1 8 GLU QB . . 2.160 2.384 2.149 2.529 0.369 18 0 "[ . 1 . 2]" 1
103 1 8 GLU HA 1 8 GLU QG . . 2.580 2.484 2.037 3.196 0.616 15 2 "[ . 1 + -]" 1
104 1 8 GLU HA 1 9 LYS H . . 2.060 2.146 2.137 2.215 0.155 4 0 "[ . 1 . 2]" 1
105 1 8 GLU QB 1 9 LYS H . . 2.880 3.652 2.898 3.856 0.976 13 15 "[*** ******* +*. *-*2]" 1
106 1 8 GLU QB 1 21 PHE H . . 2.470 3.778 3.341 4.487 2.017 20 20 [***-***************+] 1
107 1 8 GLU QB 1 23 HIS HD2 . . 2.330 4.355 3.006 7.177 4.847 14 20 [-************+******] 1
108 1 8 GLU QG 1 9 LYS H . . 3.180 3.266 2.971 4.465 1.285 16 3 "[ -. 1 * .+ 2]" 1
109 1 8 GLU QG 1 10 ARG QG . . 2.410 3.043 1.929 4.860 2.450 16 8 "[* **. * * .+ *-2]" 1
110 1 9 LYS H 1 9 LYS QB . . 1.910 2.281 2.243 2.425 0.515 4 1 "[ +. 1 . 2]" 1
111 1 9 LYS H 1 9 LYS QE . . 3.560 5.827 5.699 5.951 2.391 10 20 [-********+**********] 1
112 1 9 LYS HA 1 9 LYS QB . . 1.990 2.357 2.300 2.423 0.433 4 0 "[ . 1 . 2]" 1
113 1 9 LYS HA 1 9 LYS QE . . 3.810 4.778 4.343 5.121 1.311 10 20 [*-*******+**********] 1
114 1 9 LYS HA 1 10 ARG H . . 2.380 2.149 2.140 2.178 . 0 0 "[ . 1 . 2]" 1
115 1 9 LYS HA 1 20 TYR HA . . 1.710 3.087 2.678 3.300 1.590 5 20 [****+*************-*] 1
116 1 9 LYS HA 1 20 TYR QD . . 1.820 2.352 1.964 3.840 2.020 4 3 "[ +. 1 * -2]" 1
117 1 9 LYS HA 1 20 TYR QE . . 2.330 3.657 3.056 4.611 2.281 15 20 [**************+**-**] 1
118 1 9 LYS HA 1 21 PHE H . . 2.780 4.131 3.630 4.455 1.675 7 20 [******+***********-*] 1
119 1 9 LYS QB 1 9 LYS QE . . 2.330 3.421 3.122 3.618 1.288 2 20 [*+*-****************] 1
120 1 9 LYS QB 1 10 ARG H . . 2.910 3.862 3.654 3.956 1.046 18 20 [**************-**+**] 1
121 1 9 LYS QB 1 20 TYR QE . . 2.480 3.217 2.786 3.610 1.130 3 17 "[**+******1****-** *]" 1
122 1 9 LYS QD 1 9 LYS QE . . 2.090 2.050 2.010 2.082 . 0 0 "[ . 1 . 2]" 1
123 1 9 LYS QD 1 18 VAL QG . . 2.870 3.389 2.268 4.805 1.935 6 13 "[ ** *+** 1**-*.** *]" 1
124 1 9 LYS QD 1 20 TYR QE . . 1.260 3.200 1.944 5.473 4.213 19 20 [*****************-+*] 1
125 1 9 LYS QE 1 18 VAL QG . . 2.210 2.769 2.108 3.503 1.293 6 12 "[* * *+ *-***.* * *]" 1
126 1 9 LYS QE 1 20 TYR QE . . 3.180 3.850 3.258 5.299 2.119 19 12 "[ * ** ** ***-*+*]" 1
127 1 9 LYS QG 1 10 ARG H . . 2.740 2.972 2.641 3.197 0.457 18 0 "[ . 1 . 2]" 1
128 1 9 LYS QG 1 20 TYR QE . . 2.570 2.650 2.279 3.962 1.392 15 3 "[ *. 1 + -2]" 1
129 1 10 ARG H 1 10 ARG HA . . 2.740 2.946 2.939 2.949 0.209 20 0 "[ . 1 . 2]" 1
130 1 10 ARG H 1 10 ARG QB . . 2.430 2.600 2.501 2.861 0.431 4 0 "[ . 1 . 2]" 1
131 1 10 ARG H 1 10 ARG QG . . 2.550 2.808 2.655 3.004 0.454 9 0 "[ . 1 . 2]" 1
132 1 10 ARG H 1 18 VAL QG . . 2.080 3.998 3.218 5.730 3.650 6 20 [***-*+**************] 1
133 1 10 ARG H 1 19 TYR H . . 2.830 3.875 2.949 4.295 1.465 2 17 "[*+* ********-*.*** *]" 1
134 1 10 ARG H 1 20 TYR HA . . 2.840 3.120 2.907 4.108 1.268 15 3 "[ *. 1 + -2]" 1
135 1 10 ARG HA 1 10 ARG QD . . 3.300 3.403 3.193 3.847 0.547 13 1 "[ . 1 + . 2]" 1
136 1 10 ARG HA 1 10 ARG QG . . 2.450 2.532 2.400 2.649 0.199 11 0 "[ . 1 . 2]" 1
137 1 10 ARG HA 1 11 MET H . . 2.190 2.419 2.306 2.470 0.280 18 0 "[ . 1 . 2]" 1
138 1 10 ARG HA 1 11 MET QB . . 2.500 3.883 3.831 4.143 1.643 15 20 [******-*******+*****] 1
139 1 10 ARG QB 1 10 ARG QD . . 2.000 2.146 2.033 2.349 0.349 13 0 "[ . 1 . 2]" 1
140 1 10 ARG QB 1 10 ARG QG . . 2.330 2.029 2.021 2.046 . 0 0 "[ . 1 . 2]" 1
141 1 10 ARG QB 1 11 MET H . . 2.240 2.384 2.275 2.683 0.443 4 0 "[ . 1 . 2]" 1
142 1 10 ARG QB 1 19 TYR H . . 2.900 4.136 3.864 4.385 1.485 19 20 [******-***********+*] 1
143 1 10 ARG QB 1 19 TYR QE . . 2.700 2.750 2.620 3.058 0.358 19 0 "[ . 1 . 2]" 1
144 1 10 ARG QD 1 10 ARG HE . . 2.410 2.430 2.212 2.470 0.060 5 0 "[ . 1 . 2]" 1
145 1 10 ARG QD 1 10 ARG QG . . 2.100 2.052 1.995 2.091 . 0 0 "[ . 1 . 2]" 1
146 1 10 ARG QD 1 19 TYR QE . . 2.600 3.624 2.790 4.465 1.865 4 18 "[ **+********-*** ***]" 1
147 1 10 ARG HE 1 10 ARG QG . . 2.540 2.504 2.260 3.198 0.658 12 2 "[ . 1 + . -]" 1
148 1 10 ARG QG 1 11 MET H . . 3.170 4.199 4.084 4.373 1.203 4 20 [***+****-***********] 1
149 1 10 ARG QG 1 21 PHE H . . 2.990 3.860 3.459 4.284 1.294 4 19 "[***+******* -*******]" 1
150 1 10 ARG QG 1 21 PHE HA . . 3.450 5.442 5.188 6.081 2.631 4 20 [***+*******-********] 1
151 1 10 ARG QG 1 21 PHE QB . . 2.160 2.966 2.661 3.526 1.366 4 20 [***+*******-********] 1
152 1 11 MET H 1 11 MET HA . . 2.940 2.940 2.933 2.946 0.006 19 0 "[ . 1 . 2]" 1
153 1 11 MET H 1 11 MET QB . . 2.290 2.575 2.377 2.642 0.352 10 0 "[ . 1 . 2]" 1
154 1 11 MET H 1 11 MET QG . . 2.700 4.101 3.332 4.197 1.497 13 20 [************+*-*****] 1
155 1 11 MET H 1 12 SER H . . 3.250 4.349 4.023 4.452 1.202 11 20 [**********+***-*****] 1
156 1 11 MET H 1 19 TYR QE . . 3.530 3.872 3.569 5.130 1.600 15 3 "[ -. 1 + *2]" 1
157 1 11 MET HA 1 11 MET QB . . 2.520 2.483 2.355 2.530 0.010 4 0 "[ . 1 . 2]" 1
158 1 11 MET HA 1 12 SER H . . 2.050 2.215 2.142 2.291 0.241 2 0 "[ . 1 . 2]" 1
159 1 11 MET QB 1 12 SER H . . 3.150 3.485 3.247 3.874 0.724 19 4 "[ *. * - . +2]" 1
160 1 11 MET QB 1 16 GLY H . . 3.250 6.755 5.370 7.312 4.062 17 20 [***-************+***] 1
161 1 11 MET QB 1 16 GLY QA . . 2.670 5.123 3.771 6.177 3.507 5 20 [***-+***************] 1
162 1 11 MET QB 1 18 VAL HA . . 2.380 4.583 4.011 5.345 2.965 15 20 [**************+***-*] 1
163 1 11 MET QB 1 18 VAL QG . . 2.420 3.906 2.719 4.825 2.405 6 19 "[***-*+************ *]" 1
164 1 11 MET QG 1 12 SER H . . 2.490 2.696 2.374 4.510 2.020 15 3 "[ *. - 1 + 2]" 1
165 1 11 MET QG 1 18 VAL HA . . 1.220 3.241 2.853 4.414 3.194 15 20 [**************+**-**] 1
166 1 11 MET QG 1 18 VAL QG . . 3.130 2.950 2.822 3.301 0.171 19 0 "[ . 1 . 2]" 1
167 1 12 SER H 1 12 SER HA . . 2.710 2.907 2.762 2.948 0.238 5 0 "[ . 1 . 2]" 1
168 1 12 SER H 1 12 SER QB . . 1.910 2.221 2.054 2.389 0.479 11 0 "[ . 1 . 2]" 1
169 1 12 SER H 1 17 ARG H . . 3.220 3.831 3.200 5.269 2.049 2 11 "[ + .* * 1**-**** *2]" 1
170 1 12 SER H 1 18 VAL HA . . 3.290 3.517 3.346 4.057 0.767 19 2 "[ . 1 - +2]" 1
171 1 12 SER H 1 19 TYR QD . . 2.790 3.274 2.760 4.408 1.618 15 5 "[ * -.* 1 + *2]" 1
172 1 12 SER H 1 19 TYR QE . . 2.940 3.239 2.989 3.659 0.719 15 4 "[ * .- 1* + 2]" 1
173 1 12 SER HA 1 13 ARG H . . 2.050 2.304 2.139 2.485 0.435 15 0 "[ . 1 . 2]" 1
174 1 12 SER HA 1 13 ARG QB . . 2.550 4.261 3.916 4.590 2.040 19 20 [*****-************+*] 1
175 1 12 SER HA 1 19 TYR QE . . 2.310 2.856 2.577 4.423 2.113 19 3 "[ -. 1 * +2]" 1
176 1 12 SER QB 1 13 ARG H . . 2.590 3.106 2.577 3.778 1.188 8 9 "[* ** + 1* .*** -]" 1
177 1 12 SER QB 1 16 GLY H . . 2.930 3.800 2.677 4.708 1.778 8 18 "[* *****+*-****** ***]" 1
178 1 12 SER QB 1 17 ARG H . . 2.400 2.898 2.345 3.706 1.306 2 10 "[*+*** **1 -. **2]" 1
179 1 12 SER QB 1 17 ARG QB . . 2.410 3.121 2.293 3.882 1.472 2 14 "[*+*** * *** *. **-*]" 1
180 1 12 SER QB 1 19 TYR QD . . 2.240 2.870 2.243 4.411 2.171 15 9 "[ * *.* 1 ** +*- *2]" 1
181 1 12 SER QB 1 19 TYR QE . . 2.360 3.072 2.331 3.843 1.483 2 11 "[*+ -** 1 ** *** *2]" 1
182 1 13 ARG H 1 13 ARG HA . . 2.680 2.890 2.746 2.948 0.268 11 0 "[ . 1 . 2]" 1
183 1 13 ARG H 1 13 ARG QB . . 2.160 2.512 2.232 2.983 0.823 15 4 "[ * . - 1* + 2]" 1
184 1 13 ARG H 1 13 ARG QD . . 2.760 4.183 3.191 5.041 2.281 12 19 "[*** -******+********]" 1
185 1 13 ARG H 1 13 ARG QG . . 2.590 2.877 2.291 4.146 1.556 6 5 "[ .+ 1 ** .-* 2]" 1
186 1 13 ARG H 1 14 ASN H . . 2.900 3.862 2.795 4.596 1.696 4 12 "[* *+* **-** *. * *]" 1
187 1 13 ARG HA 1 13 ARG QB . . 2.220 2.261 2.163 2.400 0.180 6 0 "[ . 1 . 2]" 1
188 1 13 ARG HA 1 13 ARG QD . . 4.050 4.373 4.167 4.610 0.560 20 1 "[ . 1 . +]" 1
189 1 13 ARG HA 1 13 ARG QG . . 2.740 2.928 2.443 3.346 0.606 8 10 "[* *** *+ 1* * * -]" 1
190 1 13 ARG HA 1 14 ASN H . . 2.590 2.773 2.518 3.569 0.979 13 3 "[ . 1 + .-* 2]" 1
191 1 13 ARG HA 1 14 ASN HA . . 3.800 4.581 4.339 4.757 0.957 1 20 [+****-**************] 1
192 1 13 ARG HA 1 14 ASN QB . . 3.230 4.603 4.340 5.559 2.329 13 20 [****-*******+*******] 1
193 1 13 ARG QB 1 13 ARG QD . . 3.090 2.371 2.031 2.437 . 0 0 "[ . 1 . 2]" 1
194 1 13 ARG QB 1 14 ASN H . . 1.710 2.608 1.926 4.041 2.331 15 9 "[ * *-* 1 * +* **]" 1
195 1 13 ARG QB 1 14 ASN HA . . 2.930 4.266 3.833 4.721 1.791 6 20 [*****+**-***********] 1
196 1 13 ARG QG 1 14 ASN H . . 0.920 3.433 2.381 4.494 3.574 2 20 [*+***************-**] 1
197 1 13 ARG QG 1 14 ASN HA . . 2.160 4.449 3.314 5.966 3.806 2 20 [*+**********-*******] 1
198 1 14 ASN H 1 14 ASN HA . . 2.460 2.526 2.276 2.908 0.448 12 0 "[ . 1 . 2]" 1
199 1 14 ASN H 1 14 ASN QB . . 2.410 2.896 2.329 3.190 0.780 11 11 "[* -* ****+ *. * *]" 1
200 1 14 ASN H 1 14 ASN QD . . 2.930 4.522 3.287 5.179 2.249 3 19 "[**+*********-*** ***]" 1
201 1 14 ASN HA 1 14 ASN QB . . 2.180 2.490 2.182 2.541 0.361 20 0 "[ . 1 . 2]" 1
202 1 14 ASN HA 1 14 ASN QD . . 3.270 3.645 3.172 4.240 0.970 17 8 "[* * * - *** + 2]" 1
203 1 14 ASN QB 1 15 SER HA . . 2.780 4.163 3.631 5.298 2.518 16 20 [****-**********+****] 1
204 1 14 ASN QB 1 15 SER QB . . 2.550 3.429 3.151 3.908 1.358 3 20 [**+***************-*] 1
205 1 14 ASN QB 1 16 GLY H . . 3.020 4.274 3.838 5.055 2.035 11 20 [*******-**+*********] 1
206 1 15 SER HA 1 15 SER QB . . 2.260 2.348 2.188 2.542 0.282 16 0 "[ . 1 . 2]" 1
207 1 15 SER HA 1 16 GLY H . . 2.950 3.362 2.988 3.553 0.603 17 13 "[***** * *** -. +* *]" 1
208 1 15 SER HA 1 17 ARG H . . 3.580 4.853 4.194 5.476 1.896 1 20 [+-******************] 1
209 1 15 SER QB 1 16 GLY H . . 2.930 3.420 2.614 4.025 1.095 12 14 "[ ***.* *** +- ** ***]" 1
210 1 15 SER QB 1 17 ARG H . . 1.070 3.502 2.665 4.158 3.088 9 20 [********+****-******] 1
211 1 16 GLY H 1 17 ARG H . . 2.660 2.773 2.639 2.970 0.310 13 0 "[ . 1 . 2]" 1
212 1 16 GLY QA 1 17 ARG H . . 2.800 2.703 2.552 2.828 0.028 2 0 "[ . 1 . 2]" 1
213 1 17 ARG H 1 17 ARG HA . . 2.880 2.898 2.757 2.948 0.068 17 0 "[ . 1 . 2]" 1
214 1 17 ARG H 1 17 ARG QB . . 2.320 2.270 2.059 2.661 0.341 5 0 "[ . 1 . 2]" 1
215 1 17 ARG H 1 17 ARG QD . . 3.210 3.811 3.213 4.628 1.418 5 12 "[* **+** *** - * *]" 1
216 1 17 ARG H 1 18 VAL H . . 3.070 4.479 3.863 4.642 1.572 2 20 [*+*-****************] 1
217 1 17 ARG HA 1 17 ARG QB . . 2.610 2.515 2.468 2.540 . 0 0 "[ . 1 . 2]" 1
218 1 17 ARG HA 1 17 ARG QD . . 4.020 3.793 3.329 4.020 . 16 0 "[ . 1 . 2]" 1
219 1 17 ARG HA 1 18 VAL H . . 2.580 2.279 2.141 2.508 . 0 0 "[ . 1 . 2]" 1
220 1 17 ARG HA 1 18 VAL HB . . 3.380 4.704 4.555 5.631 2.251 6 20 [*****+************-*] 1
221 1 17 ARG HA 1 18 VAL QG . . 3.000 3.447 3.174 3.937 0.937 4 6 "[ +. **** . - 2]" 1
222 1 17 ARG QB 1 17 ARG QD . . 2.180 2.206 2.160 2.350 0.170 5 0 "[ . 1 . 2]" 1
223 1 17 ARG QB 1 17 ARG HE . . 3.120 3.218 3.015 3.298 0.178 18 0 "[ . 1 . 2]" 1
224 1 17 ARG QB 1 18 VAL H . . 2.380 3.031 2.389 3.881 1.501 4 12 "[* *+. ***** * *-*2]" 1
225 1 17 ARG QB 1 30 PHE QE . . 4.070 3.688 2.731 5.461 1.391 9 5 "[ * * +1- .* 2]" 1
226 1 17 ARG QD 1 17 ARG HE . . 2.600 2.265 2.256 2.285 . 0 0 "[ . 1 . 2]" 1
227 1 17 ARG QD 1 17 ARG QH2 . . 3.880 3.640 3.635 3.644 . 0 0 "[ . 1 . 2]" 1
228 1 17 ARG QD 1 17 ARG HH22 . . 4.420 4.263 4.248 4.273 . 0 0 "[ . 1 . 2]" 1
229 1 17 ARG QD 1 18 VAL H . . 4.290 5.117 4.285 5.697 1.407 4 17 "[***+. -************2]" 1
230 1 17 ARG QD 1 30 PHE QE . . 3.640 4.798 2.906 7.036 3.396 9 15 "[ **** *+**-**.****2]" 1
231 1 18 VAL H 1 18 VAL HB . . 2.690 2.590 2.293 3.821 1.131 6 1 "[ .+ 1 . 2]" 1
232 1 18 VAL H 1 18 VAL QG . . 1.930 2.405 2.109 2.720 0.790 15 10 "[ * ** *- 1 *+* **]" 1
233 1 18 VAL HA 1 18 VAL QG . . 2.300 2.164 2.139 2.361 0.061 6 0 "[ . 1 . 2]" 1
234 1 18 VAL HA 1 19 TYR H . . 2.010 2.197 2.146 2.218 0.208 4 0 "[ . 1 . 2]" 1
235 1 18 VAL HA 1 19 TYR QD . . 2.910 3.478 3.096 3.713 0.803 11 15 "[*** * ****+* *.*-* *]" 1
236 1 18 VAL HB 1 19 TYR H . . 2.500 3.994 2.999 4.194 1.694 4 19 "[***+* ************-*]" 1
237 1 18 VAL QG 1 19 TYR H . . 2.360 2.406 2.278 3.350 0.990 6 1 "[ .+ 1 . 2]" 1
238 1 18 VAL QG 1 19 TYR HA . . 1.620 3.264 3.126 3.600 1.980 18 20 [***-*************+**] 1
239 1 18 VAL QG 1 20 TYR QE . . 2.390 3.062 2.594 4.036 1.646 19 11 "[ * *** *** ** -+2]" 1
240 1 18 VAL QG 1 30 PHE HA . . 3.150 4.828 4.096 5.375 2.225 10 20 [*****-***+**********] 1
241 1 19 TYR H 1 19 TYR HA . . 2.660 2.912 2.891 2.944 0.284 18 0 "[ . 1 . 2]" 1
242 1 19 TYR H 1 19 TYR QB . . 2.640 3.091 2.929 3.219 0.579 15 4 "[ *. 1 - + *2]" 1
243 1 19 TYR H 1 19 TYR QD . . 2.480 2.832 2.595 3.018 0.538 9 2 "[ . - +1 . 2]" 1
244 1 19 TYR H 1 19 TYR QE . . 3.060 4.376 4.199 4.540 1.480 9 20 [********+********-**] 1
245 1 19 TYR H 1 20 TYR QD . . 2.590 4.946 4.701 5.353 2.763 19 20 [****************-*+*] 1
246 1 19 TYR HA 1 19 TYR QB . . 2.110 2.183 2.180 2.185 0.075 4 0 "[ . 1 . 2]" 1
247 1 19 TYR HA 1 19 TYR QD . . 2.130 3.729 3.715 3.738 1.608 17 20 [********-*******+***] 1
248 1 19 TYR HA 1 20 TYR H . . 2.250 2.274 2.166 2.560 0.310 15 0 "[ . 1 . 2]" 1
249 1 19 TYR HA 1 30 PHE QD . . 2.160 3.531 2.163 4.322 2.162 8 17 "[* **.**+** ****-****]" 1
250 1 19 TYR QB 1 20 TYR H . . 2.070 2.801 2.115 3.115 1.045 3 15 "[**+ * ***-****.** *]" 1
251 1 19 TYR QB 1 29 GLN H . . 2.430 4.569 3.201 5.356 2.926 10 20 [*********+********-*] 1
252 1 19 TYR QB 1 30 PHE HA . . 1.800 4.027 2.451 4.624 2.824 10 20 [*********+****-*****] 1
253 1 19 TYR QB 1 30 PHE QD . . 2.060 3.336 2.049 4.430 2.370 10 14 "[* * .***-+ ***.*** *]" 1
254 1 19 TYR QB 1 30 PHE QE . . 2.820 3.019 2.398 3.659 0.839 17 5 "[ - . * * *. + 2]" 1
255 1 19 TYR QD 1 20 TYR H . . 2.640 3.540 2.976 3.959 1.319 3 15 "[**+ * **-*****.** *]" 1
256 1 19 TYR QD 1 28 SER H . . 3.470 7.535 6.354 8.388 4.918 10 20 [*********+********-*] 1
257 1 19 TYR QD 1 28 SER HA . . 2.070 5.081 3.968 5.793 3.723 10 20 [*********+********-*] 1
258 1 19 TYR QD 1 28 SER QB . . 1.750 4.126 2.831 5.258 3.508 10 20 [*********+********-*] 1
259 1 19 TYR QD 1 29 GLN H . . 2.040 4.941 3.242 5.736 3.696 10 20 [*********+********-*] 1
260 1 19 TYR QE 1 21 PHE QB . . 2.240 2.849 2.131 3.279 1.039 14 15 "[*** ******- *+.** *]" 1
261 1 19 TYR QE 1 28 SER QB . . 2.230 5.243 3.316 6.533 4.303 8 20 [*******+**********-*] 1
262 1 19 TYR QE 1 29 GLN H . . 3.080 6.924 5.245 7.654 4.574 10 20 [*********+********-*] 1
263 1 20 TYR H 1 20 TYR HA . . 2.750 2.938 2.930 2.949 0.199 19 0 "[ . 1 . 2]" 1
264 1 20 TYR H 1 20 TYR QB . . 2.280 2.579 2.515 2.709 0.429 6 0 "[ . 1 . 2]" 1
265 1 20 TYR H 1 20 TYR QD . . 2.360 3.177 2.845 3.543 1.183 18 19 "[*** *************+-*]" 1
266 1 20 TYR H 1 29 GLN H . . 2.680 3.444 2.857 4.059 1.379 12 13 "[* *-. **** +**.** *]" 1
267 1 20 TYR HA 1 20 TYR QB . . 2.480 2.332 2.297 2.398 . 0 0 "[ . 1 . 2]" 1
268 1 20 TYR HA 1 20 TYR QD . . 1.900 2.469 2.236 2.932 1.032 15 11 "[* **-** 1 ** + **]" 1
269 1 20 TYR HA 1 21 PHE H . . 1.980 2.251 2.141 2.326 0.346 9 0 "[ . 1 . 2]" 1
270 1 20 TYR QB 1 21 PHE H . . 2.410 2.809 2.588 3.263 0.853 4 4 "[ +. 1 - * *2]" 1
271 1 20 TYR QB 1 29 GLN QB . . 3.420 3.972 3.216 5.178 1.758 9 8 "[ * * +-* *.* *2]" 1
272 1 20 TYR QB 1 33 PRO QD . . 2.080 3.344 2.617 3.669 1.589 9 20 [********+*****-*****] 1
273 1 20 TYR QB 1 33 PRO QG . . 2.690 3.032 2.552 3.317 0.627 19 2 "[ . -1 . +2]" 1
274 1 20 TYR QD 1 21 PHE H . . 3.110 4.009 3.847 4.198 1.088 4 20 [*-*+****************] 1
275 1 20 TYR QD 1 32 ARG HA . . 2.490 3.965 3.068 4.398 1.908 6 20 [*****+********-*****] 1
276 1 20 TYR QD 1 33 PRO QD . . 2.760 2.588 2.016 3.308 0.548 19 1 "[ . 1 . +2]" 1
277 1 20 TYR QE 1 31 GLU HA . . 2.770 3.414 2.891 4.156 1.386 19 13 "[ * *- **** *****+2]" 1
278 1 20 TYR QE 1 32 ARG H . . 3.220 3.577 3.249 4.168 0.948 4 4 "[ +. 1 * -*2]" 1
279 1 20 TYR QE 1 32 ARG HA . . 2.640 2.869 2.650 3.481 0.841 4 3 "[ +. 1 - *2]" 1
280 1 20 TYR QE 1 32 ARG QB . . 2.760 3.960 2.857 4.421 1.661 6 17 "[*** *+*****-**.*** *]" 1
281 1 20 TYR QE 1 32 ARG QG . . 2.820 4.718 3.203 5.458 2.638 13 19 "[************+*-*** *]" 1
282 1 20 TYR QE 1 33 PRO QD . . 3.340 2.942 2.520 4.250 0.910 19 3 "[ *. 1 - +2]" 1
283 1 21 PHE H 1 21 PHE HA . . 2.700 2.934 2.925 2.947 0.247 19 0 "[ . 1 . 2]" 1
284 1 21 PHE H 1 21 PHE QB . . 2.280 2.616 2.479 2.674 0.394 20 0 "[ . 1 . 2]" 1
285 1 21 PHE H 1 21 PHE QD . . 2.750 4.368 4.270 4.421 1.671 5 20 [****+******-********] 1
286 1 21 PHE HA 1 21 PHE QB . . 2.210 2.474 2.336 2.522 0.312 11 0 "[ . 1 . 2]" 1
287 1 21 PHE HA 1 21 PHE QD . . 2.310 2.698 2.313 3.023 0.713 5 10 "[* * +** 1 -*.* * *]" 1
288 1 21 PHE HA 1 22 ASN H . . 1.980 2.149 2.139 2.201 0.221 12 0 "[ . 1 . 2]" 1
289 1 21 PHE HA 1 28 SER H . . 3.720 5.305 4.903 5.958 2.238 9 20 [********+*********-*] 1
290 1 21 PHE HA 1 28 SER HA . . 2.250 2.890 2.319 3.574 1.324 9 12 "[*** ****+* *.*- 2]" 1
291 1 21 PHE HA 1 28 SER QB . . 2.470 3.571 2.987 4.519 2.049 8 20 [*******+**********-*] 1
292 1 21 PHE HA 1 29 GLN H . . 2.990 4.210 3.522 4.758 1.768 16 20 [***********-***+****] 1
293 1 21 PHE QB 1 22 ASN H . . 3.650 3.706 3.591 3.813 0.163 16 0 "[ . 1 . 2]" 1
294 1 21 PHE QB 1 28 SER HA . . 2.880 4.669 3.700 5.581 2.701 9 20 [***-****+***********] 1
295 1 21 PHE QD 1 26 ASN HA . . 2.110 3.917 3.517 4.686 2.576 19 20 [**********-*******+*] 1
296 1 21 PHE QE 1 23 HIS H . . 3.620 6.085 4.645 6.724 3.104 11 20 [**********+-********] 1
297 1 21 PHE QE 1 23 HIS HA . . 2.650 4.396 2.651 5.428 2.778 11 19 "[***-******+ ********]" 1
298 1 21 PHE QE 1 23 HIS QB . . 2.850 5.290 3.532 6.453 3.603 11 20 [**********+-********] 1
299 1 21 PHE QE 1 26 ASN HA . . 3.080 3.148 2.978 3.499 0.419 19 0 "[ . 1 . 2]" 1
300 1 21 PHE QE 1 26 ASN QB . . 2.680 3.606 3.140 4.316 1.636 16 18 "[************-**+ **]" 1
301 1 21 PHE HZ 1 26 ASN HA . . 2.570 4.472 2.503 5.520 2.950 9 18 "[*** ****+** **-*****]" 1
302 1 22 ASN H 1 22 ASN QB . . 1.930 2.350 2.323 2.408 0.478 8 0 "[ . 1 . 2]" 1
303 1 22 ASN H 1 22 ASN QD . . 2.980 4.481 4.239 4.680 1.700 19 20 [**-***************+*] 1
304 1 22 ASN H 1 27 ALA H . . 3.140 3.491 3.251 4.144 1.004 9 5 "[ . *-+* *. 2]" 1
305 1 22 ASN H 1 27 ALA MB . . 2.200 3.975 3.801 4.258 2.058 9 20 [***-****+***********] 1
306 1 22 ASN H 1 28 SER HA . . 3.260 3.638 3.385 4.343 1.083 5 3 "[ + - 1 .* 2]" 1
307 1 22 ASN HA 1 22 ASN QB . . 2.050 2.405 2.361 2.437 0.387 12 0 "[ . 1 . 2]" 1
308 1 22 ASN HA 1 23 HIS H . . 2.000 2.144 2.139 2.154 0.154 5 0 "[ . 1 . 2]" 1
309 1 22 ASN HA 1 24 ILE H . . 2.530 3.457 3.328 3.530 1.000 15 20 [******-*******+*****] 1
310 1 22 ASN QB 1 22 ASN QD . . 2.160 2.322 2.184 2.527 0.367 1 0 "[ . 1 . 2]" 1
311 1 22 ASN QB 1 23 HIS H . . 3.330 3.797 3.722 3.892 0.562 7 5 "[ . + *- *.* 2]" 1
312 1 22 ASN QB 1 24 ILE H . . 3.540 3.414 3.301 3.556 0.016 4 0 "[ . 1 . 2]" 1
313 1 22 ASN QB 1 26 ASN H . . 2.400 3.289 2.358 3.882 1.482 9 18 "[****.***+** -*******]" 1
314 1 22 ASN QB 1 26 ASN HA . . 3.420 3.917 3.684 4.127 0.707 4 10 "[ -+. * 1* * * ****]" 1
315 1 22 ASN QB 1 27 ALA H . . 2.040 2.193 2.020 2.380 0.340 5 0 "[ . 1 . 2]" 1
316 1 22 ASN QB 1 27 ALA MB . . 1.980 2.760 2.319 3.153 1.173 5 15 "[****+* 1*** *-****]" 1
317 1 22 ASN QD 1 24 ILE MD . . 2.480 3.182 2.512 3.706 1.226 11 12 "[ **** 1+** * ***-]" 1
318 1 22 ASN QD 1 25 THR H . . 3.140 3.430 2.943 3.922 0.782 7 10 "[-** . + ** * *.* *]" 1
319 1 22 ASN QD 1 25 THR MG . . 2.330 3.679 2.530 4.899 2.569 14 14 "[*** .-**** * +.*** *]" 1
320 1 23 HIS H 1 23 HIS HA . . 2.650 2.891 2.873 2.916 0.266 10 0 "[ . 1 . 2]" 1
321 1 23 HIS H 1 23 HIS QB . . 2.490 2.598 2.402 2.849 0.359 9 0 "[ . 1 . 2]" 1
322 1 23 HIS H 1 23 HIS HD2 . . 2.950 3.253 2.935 4.616 1.666 14 4 "[ . * -* +. 2]" 1
323 1 23 HIS H 1 24 ILE H . . 2.570 2.498 2.362 2.727 0.157 9 0 "[ . 1 . 2]" 1
324 1 23 HIS H 1 24 ILE MD . . 3.130 5.050 4.785 5.196 2.066 17 20 [********-*******+***] 1
325 1 23 HIS H 1 24 ILE QG . . 2.880 3.611 3.393 3.816 0.936 7 20 [******+**-**********] 1
326 1 23 HIS H 1 25 THR H . . 3.260 4.422 4.278 4.662 1.402 9 20 [********+*****-*****] 1
327 1 23 HIS HA 1 23 HIS QB . . 2.250 2.187 2.175 2.226 . 0 0 "[ . 1 . 2]" 1
328 1 23 HIS HA 1 24 ILE H . . 3.020 3.261 3.024 3.390 0.370 4 0 "[ . 1 . 2]" 1
329 1 23 HIS HA 1 26 ASN H . . 2.580 3.559 3.318 3.910 1.330 5 20 [****+*-*************] 1
330 1 23 HIS QB 1 23 HIS HD2 . . 2.490 2.718 2.648 3.095 0.605 5 1 "[ + 1 . 2]" 1
331 1 23 HIS QB 1 24 ILE H . . 2.740 3.790 3.401 3.985 1.245 10 20 [****-****+**********] 1
332 1 23 HIS HD2 1 24 ILE H . . 3.520 4.697 4.194 5.185 1.665 16 20 [******-********+****] 1
333 1 23 HIS HD2 1 24 ILE MD . . 2.630 5.228 3.968 7.429 4.799 5 20 [****+***-***********] 1
334 1 23 HIS HD2 1 24 ILE QG . . 2.560 4.111 2.686 6.060 3.500 5 19 "[****+*** -**********]" 1
335 1 24 ILE H 1 24 ILE HA . . 2.710 2.924 2.898 2.943 0.233 9 0 "[ . 1 . 2]" 1
336 1 24 ILE H 1 24 ILE HB . . 2.250 2.511 2.381 2.621 0.371 5 0 "[ . 1 . 2]" 1
337 1 24 ILE H 1 24 ILE MD . . 3.360 4.008 3.879 4.104 0.744 6 20 [***-*+**************] 1
338 1 24 ILE H 1 24 ILE QG . . 2.510 2.555 2.348 2.728 0.218 9 0 "[ . 1 . 2]" 1
339 1 24 ILE H 1 24 ILE MG . . 3.290 3.787 3.721 3.831 0.541 5 11 "[ * +* *** * * **-]" 1
340 1 24 ILE H 1 25 THR H . . 2.160 2.254 2.081 2.427 0.267 4 0 "[ . 1 . 2]" 1
341 1 24 ILE H 1 25 THR HA . . 3.790 4.909 4.702 5.071 1.281 4 20 [***+****-***********] 1
342 1 24 ILE H 1 26 ASN H . . 3.350 3.211 3.098 3.407 0.057 7 0 "[ . 1 . 2]" 1
343 1 24 ILE HA 1 24 ILE HB . . 2.570 3.019 3.011 3.022 0.452 18 0 "[ . 1 . 2]" 1
344 1 24 ILE HA 1 24 ILE MD . . 2.540 3.701 3.628 3.748 1.208 2 20 [*+***-**************] 1
345 1 24 ILE HA 1 24 ILE QG . . 2.000 2.334 2.260 2.415 0.415 19 0 "[ . 1 . 2]" 1
346 1 24 ILE HA 1 24 ILE MG . . 2.190 2.430 2.366 2.500 0.310 7 0 "[ . 1 . 2]" 1
347 1 24 ILE HA 1 25 THR H . . 3.310 3.539 3.507 3.558 0.248 11 0 "[ . 1 . 2]" 1
348 1 24 ILE HB 1 24 ILE MD . . 2.250 2.542 2.492 2.606 0.356 6 0 "[ . 1 . 2]" 1
349 1 24 ILE HB 1 24 ILE QG . . 2.550 2.294 2.260 2.322 . 0 0 "[ . 1 . 2]" 1
350 1 24 ILE HB 1 25 THR H . . 2.290 2.582 2.426 2.843 0.553 7 2 "[ . + 1 -. 2]" 1
351 1 24 ILE QG 1 24 ILE MG . . 2.550 2.417 2.382 2.465 . 0 0 "[ . 1 . 2]" 1
352 1 24 ILE QG 1 25 THR H . . 3.130 3.976 3.810 4.208 1.078 7 20 [****-*+*************] 1
353 1 24 ILE QG 1 25 THR HA . . 3.700 5.806 5.742 5.891 2.191 9 20 [****-***+***********] 1
354 1 24 ILE MG 1 25 THR H . . 3.060 3.384 3.258 3.572 0.512 19 1 "[ . 1 . +2]" 1
355 1 24 ILE MG 1 25 THR HA . . 3.060 3.633 3.386 3.874 0.814 9 14 "[ * *-**+* **** ***]" 1
356 1 25 THR H 1 25 THR HA . . 2.590 2.938 2.921 2.949 0.359 1 0 "[ . 1 . 2]" 1
357 1 25 THR H 1 25 THR HB . . 3.440 3.755 3.670 3.922 0.482 9 0 "[ . 1 . 2]" 1
358 1 25 THR H 1 25 THR MG . . 2.200 2.795 2.537 3.327 1.127 14 13 "[** -.***** +** **2]" 1
359 1 25 THR H 1 26 ASN H . . 2.130 2.203 2.071 2.329 0.199 11 0 "[ . 1 . 2]" 1
360 1 25 THR HA 1 25 THR HB . . 2.340 2.480 2.373 2.600 0.260 14 0 "[ . 1 . 2]" 1
361 1 25 THR HA 1 25 THR MG . . 2.210 2.386 2.270 2.495 0.285 8 0 "[ . 1 . 2]" 1
362 1 25 THR HA 1 26 ASN H . . 2.570 3.176 2.939 3.459 0.889 5 15 "[****+* 1*** *-****]" 1
363 1 25 THR HA 1 27 ALA H . . 3.460 4.369 4.310 4.536 1.076 5 20 [****+********-******] 1
364 1 25 THR HB 1 26 ASN H . . 3.200 4.319 3.960 4.514 1.314 8 20 [****-**+************] 1
365 1 25 THR HB 1 27 ALA H . . 3.270 3.793 3.494 4.294 1.024 9 8 "[-* . **+* .* * 2]" 1
366 1 25 THR HB 1 27 ALA MB . . 2.870 3.118 2.927 3.699 0.829 8 3 "[ . +*- . 2]" 1
367 1 25 THR HG1 1 25 THR MG . . 2.140 2.286 2.192 2.430 0.290 18 0 "[ . 1 . 2]" 1
368 1 25 THR HG1 1 27 ALA H . . 2.590 3.298 2.878 3.779 1.189 14 13 "[** -.*** ** *+** *2]" 1
369 1 25 THR HG1 1 27 ALA MB . . 2.300 2.654 2.339 3.316 1.016 14 8 "[ * . * - +.*** *]" 1
370 1 25 THR MG 1 26 ASN H . . 3.660 4.230 4.020 4.398 0.738 14 16 "[** *.****** -+*****2]" 1
371 1 25 THR MG 1 27 ALA H . . 2.690 4.498 4.322 4.692 2.002 10 20 [*********+*-********] 1
372 1 26 ASN H 1 26 ASN QB . . 2.570 3.302 2.791 3.459 0.889 12 17 "[****. *-***+*** ****]" 1
373 1 26 ASN H 1 27 ALA H . . 2.490 2.794 2.543 2.858 0.368 16 0 "[ . 1 . 2]" 1
374 1 26 ASN H 1 27 ALA MB . . 2.760 4.443 4.237 4.490 1.730 18 20 [****-************+**] 1
375 1 26 ASN HA 1 27 ALA H . . 2.720 2.944 2.900 3.028 0.308 12 0 "[ . 1 . 2]" 1
376 1 26 ASN HA 1 27 ALA MB . . 3.880 4.673 4.638 4.738 0.858 12 20 [*******-***+********] 1
377 1 26 ASN QB 1 26 ASN QD . . 2.450 2.517 2.466 2.565 0.115 9 0 "[ . 1 . 2]" 1
378 1 26 ASN QB 1 27 ALA H . . 2.990 3.807 3.742 3.846 0.856 2 20 [*+*********-********] 1
379 1 26 ASN QB 1 27 ALA MB . . 3.570 4.571 4.441 4.708 1.138 10 20 [*********+*-********] 1
380 1 27 ALA H 1 27 ALA MB . . 2.120 2.265 2.145 2.324 0.204 11 0 "[ . 1 . 2]" 1
381 1 27 ALA H 1 28 SER H . . 3.880 4.561 4.356 4.608 0.728 7 19 "[******+* *********-*]" 1
382 1 27 ALA HA 1 28 SER H . . 2.060 2.274 2.154 2.338 0.278 18 0 "[ . 1 . 2]" 1
383 1 27 ALA HA 1 28 SER HA . . 3.080 4.428 4.400 4.448 1.368 11 20 [********-*+*********] 1
384 1 27 ALA MB 1 28 SER H . . 2.440 2.701 2.504 3.379 0.939 9 1 "[ . +1 . 2]" 1
385 1 27 ALA MB 1 28 SER HA . . 2.370 4.011 3.954 4.199 1.829 9 20 [******-*+***********] 1
386 1 28 SER H 1 28 SER HA . . 2.710 2.942 2.933 2.947 0.237 8 0 "[ . 1 . 2]" 1
387 1 28 SER H 1 28 SER QB . . 2.200 2.642 2.305 3.151 0.951 15 7 "[ * *** 1* - + 2]" 1
388 1 28 SER H 1 29 GLN H . . 4.100 4.364 4.296 4.464 0.364 9 0 "[ . 1 . 2]" 1
389 1 28 SER HA 1 29 GLN H . . 2.090 2.192 2.144 2.286 0.196 19 0 "[ . 1 . 2]" 1
390 1 28 SER HA 1 29 GLN QB . . 3.450 4.094 3.862 4.706 1.256 10 14 "[*** * **+** *.*- **]" 1
391 1 28 SER QB 1 29 GLN H . . 2.400 3.310 2.822 3.668 1.268 10 19 [*****-***+****.*****] 1
392 1 29 GLN H 1 29 GLN HA . . 2.650 2.904 2.827 2.944 0.294 12 0 "[ . 1 . 2]" 1
393 1 29 GLN H 1 29 GLN QB . . 2.350 2.837 2.482 3.290 0.940 19 9 "[ * * *** *-* +2]" 1
394 1 29 GLN HA 1 29 GLN QB . . 2.170 2.388 2.166 2.538 0.368 7 0 "[ . 1 . 2]" 1
395 1 29 GLN HA 1 30 PHE H . . 2.120 2.418 2.243 2.634 0.514 1 1 "[+ . 1 . 2]" 1
396 1 29 GLN QB 1 29 GLN QE . . 2.200 2.496 2.085 3.539 1.339 11 5 "[ * * *1+ .- 2]" 1
397 1 29 GLN QB 1 30 PHE H . . 2.360 2.687 2.370 3.343 0.983 18 4 "[ *. 1 - * + 2]" 1
398 1 29 GLN QB 1 31 GLU H . . 1.270 2.790 2.274 3.571 2.301 11 20 [*****-****+*********] 1
399 1 29 GLN QB 1 33 PRO QG . . 3.390 5.126 3.639 6.744 3.354 11 18 "[*** ******+***.**-**]" 1
400 1 29 GLN QE 1 31 GLU H . . 3.370 4.091 3.382 5.101 1.731 14 14 "[*** *****-** +* *2]" 1
401 1 29 GLN QE 1 31 GLU QB . . 2.170 3.789 2.771 4.806 2.636 14 20 [*************+**-***] 1
402 1 29 GLN QE 1 33 PRO HA . . 2.380 3.002 2.503 4.243 1.863 14 10 "[* **.-** 1 * +* *2]" 1
403 1 29 GLN QE 1 33 PRO QB . . 2.280 2.948 2.460 4.178 1.898 14 11 "[* * .-** 1 **+.*** 2]" 1
404 1 29 GLN QE 1 33 PRO QD . . 1.650 4.087 2.902 5.750 4.100 14 20 [***-*********+******] 1
405 1 29 GLN QE 1 33 PRO QG . . 3.460 4.444 3.561 5.849 2.389 14 17 "[*** ****-****+.*** *]" 1
406 1 30 PHE H 1 30 PHE HA . . 2.700 2.932 2.857 2.947 0.247 8 0 "[ . 1 . 2]" 1
407 1 30 PHE H 1 30 PHE QB . . 2.280 2.497 2.303 2.800 0.520 5 3 "[ * + 1- . 2]" 1
408 1 30 PHE H 1 30 PHE QD . . 2.600 3.488 2.806 4.157 1.557 14 15 "[***-**** ****+. * *]" 1
409 1 30 PHE H 1 31 GLU H . . 2.320 2.624 2.309 3.216 0.896 11 5 "[ * * *1+ .- 2]" 1
410 1 30 PHE HA 1 30 PHE QB . . 2.290 2.437 2.234 2.541 0.251 10 0 "[ . 1 . 2]" 1
411 1 30 PHE HA 1 30 PHE QD . . 2.250 2.652 2.386 2.988 0.738 13 6 "[ * .- **1 + .* 2]" 1
412 1 30 PHE HA 1 31 GLU H . . 2.060 2.989 2.637 3.519 1.459 4 20 [***+****-***********] 1
413 1 30 PHE QB 1 31 GLU H . . 2.730 3.586 2.688 3.917 1.187 11 16 "[*** *-****+***.** *]" 1
414 1 31 GLU H 1 31 GLU HA . . 2.670 2.905 2.867 2.924 0.254 12 0 "[ . 1 . 2]" 1
415 1 31 GLU H 1 31 GLU QG . . 2.190 3.618 2.334 4.153 1.963 9 15 "[** *-**+*****.** *]" 1
416 1 31 GLU H 1 32 ARG H . . 3.560 4.415 4.305 4.608 1.048 19 20 [**********-*******+*] 1
417 1 31 GLU HA 1 31 GLU QB . . 2.160 2.415 2.190 2.509 0.349 9 0 "[ . 1 . 2]" 1
418 1 31 GLU HA 1 31 GLU QG . . 2.100 2.331 2.162 2.848 0.748 3 2 "[ + .- 1 . 2]" 1
419 1 31 GLU HA 1 32 ARG H . . 2.060 2.364 2.208 2.527 0.467 18 0 "[ . 1 . 2]" 1
420 1 31 GLU HA 1 32 ARG HA . . 3.110 4.305 4.290 4.351 1.241 15 20 [*****-********+*****] 1
421 1 31 GLU HA 1 32 ARG QB . . 3.730 4.198 4.052 4.282 0.552 17 9 "[* * .**- * * . +* 2]" 1
422 1 31 GLU QB 1 32 ARG H . . 2.290 2.593 2.233 3.024 0.734 11 5 "[ * * *1+ .- 2]" 1
423 1 31 GLU QG 1 32 ARG H . . 3.230 3.597 3.233 4.379 1.149 3 7 "[ +*.* 1 * * -*2]" 1
424 1 32 ARG H 1 32 ARG HA . . 2.620 2.787 2.734 2.920 0.300 19 0 "[ . 1 . 2]" 1
425 1 32 ARG H 1 32 ARG QB . . 1.960 2.227 2.108 2.347 0.387 19 0 "[ . 1 . 2]" 1
426 1 32 ARG H 1 32 ARG QG . . 3.360 4.022 3.755 4.062 0.702 8 19 "[*******+*** *****-**]" 1
427 1 32 ARG H 1 33 PRO QD . . 3.790 4.028 3.963 4.127 0.337 18 0 "[ . 1 . 2]" 1
428 1 32 ARG HA 1 32 ARG QB . . 2.100 2.396 2.290 2.487 0.387 12 0 "[ . 1 . 2]" 1
429 1 32 ARG HA 1 32 ARG QG . . 2.300 2.646 2.395 2.930 0.630 13 4 "[* .- * 1 + . 2]" 1
430 1 32 ARG HA 1 33 PRO QG . . 4.700 3.767 3.766 3.768 . 0 0 "[ . 1 . 2]" 1
431 1 32 ARG QB 1 32 ARG QG . . 2.160 2.022 1.985 2.087 . 0 0 "[ . 1 . 2]" 1
432 1 32 ARG QB 1 33 PRO QD . . 3.090 3.621 3.489 3.677 0.587 12 18 "[-**********+* *** **]" 1
433 1 32 ARG QG 1 33 PRO QD . . 2.300 2.904 2.651 3.290 0.990 13 15 "[*** ******-*+ .** *]" 1
434 1 33 PRO HA 1 34 SER H . . 2.080 2.191 2.150 2.318 0.238 15 0 "[ . 1 . 2]" 1
435 1 33 PRO HA 1 35 GLY H . . 3.490 5.724 4.522 6.479 2.989 15 20 [*******-******+*****] 1
436 1 33 PRO QB 1 34 SER H . . 2.860 3.235 2.728 3.644 0.784 8 9 "[* .**+*1 **. * -]" 1
437 1 33 PRO QB 1 35 GLY H . . 3.300 5.257 3.509 6.135 2.835 6 19 "[*****+****-******* *]" 1
438 1 34 SER H 1 34 SER HA . . 2.790 2.903 2.829 2.949 0.159 19 0 "[ . 1 . 2]" 1
439 1 34 SER H 1 34 SER QB . . 2.390 2.525 2.288 2.962 0.572 1 1 "[+ . 1 . 2]" 1
440 1 34 SER H 1 35 GLY H . . 3.200 3.915 2.964 4.523 1.323 13 12 "[**-*** * *+ *** 2]" 1
441 1 34 SER HA 1 34 SER QB . . 2.130 2.316 2.185 2.414 0.284 15 0 "[ . 1 . 2]" 1
442 1 34 SER HA 1 35 GLY H . . 2.530 2.859 2.271 3.566 1.036 8 7 "[ . *+*1* *. * -]" 1
443 1 34 SER QB 1 35 GLY H . . 3.060 3.029 2.805 4.049 0.989 19 1 "[ . 1 . +2]" 1
444 1 35 GLY H 1 35 GLY QA . . 2.160 2.339 2.191 2.502 0.342 1 0 "[ . 1 . 2]" 1
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