NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650947 |
6scw   |
34420 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6scw
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 547
_Distance_constraint_stats_list.Viol_count 3753
_Distance_constraint_stats_list.Viol_total 27827.273
_Distance_constraint_stats_list.Viol_max 5.233
_Distance_constraint_stats_list.Viol_rms 0.6952
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5087
_Distance_constraint_stats_list.Viol_average_violations_only 0.7415
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 19.121 1.208 5 10 [****+*****]
1 2 ASP 59.691 4.016 10 10 [********-+]
1 3 GLU 15.500 1.150 4 9 "[***+*** -*]"
1 4 THR 8.683 1.255 2 7 "[ +**- ** *]"
1 5 GLY 10.029 1.255 2 7 "[ +**- ** *]"
1 6 LYS 26.525 1.578 1 10 [+**-******]
1 7 GLU 22.960 1.578 1 10 [+-********]
1 8 LEU 68.692 1.483 9 10 [**-*****+*]
1 9 VAL 134.339 1.754 5 10 [****+***-*]
1 10 LEU 105.668 2.214 1 10 [+****-****]
1 11 ALA 135.162 2.197 5 10 [****+-****]
1 12 LEU 52.021 2.214 1 10 [+***-*****]
1 13 TYR 152.967 4.572 5 10 [***-+*****]
1 14 ASP 28.009 1.415 6 10 [****-+****]
1 15 TYR 166.147 5.233 9 10 [********+-]
1 16 GLN 48.310 2.254 10 10 [***-*****+]
1 17 GLU 51.952 2.161 9 10 [*****-**+*]
1 18 LYS 29.728 1.596 9 10 [*****-**+*]
1 19 SER 56.502 1.596 9 10 [*******-+*]
1 20 PRO 45.640 1.734 6 10 [*****+*-**]
1 21 ARG 11.558 0.779 1 7 "[+****-* 1]"
1 22 GLU 188.630 5.233 9 10 [-*******+*]
1 23 VAL 212.820 2.700 10 10 [*******-*+]
1 24 THR 37.383 1.978 5 10 [****+*****]
1 25 MET 89.499 1.867 7 10 [******+**-]
1 26 LYS 17.857 1.013 9 10 [-*******+*]
1 27 LYS 45.025 1.322 9 10 [****-***+*]
1 28 GLY 58.851 3.090 5 10 [**-*+*****]
1 29 ASP 10.435 1.020 6 8 "[****.+** -]"
1 30 ILE 33.923 1.319 4 10 [***+-*****]
1 31 LEU 51.742 2.197 5 10 [****+****-]
1 32 THR 98.778 1.754 5 10 [****+****-]
1 33 LEU 176.378 2.395 1 10 [+******-**]
1 34 LEU 80.495 2.325 9 10 [*******-+*]
1 35 ASN 77.463 1.855 8 10 [*******+-*]
1 36 SER 139.700 4.016 10 10 [***-*****+]
1 37 THR 6.975 0.308 10 0 "[ . 1]"
1 38 ASN 78.334 2.808 4 10 [***+-*****]
1 39 LYS 25.337 0.881 6 10 [****-+****]
1 40 ASP 90.193 1.747 7 10 [-*****+***]
1 41 TRP 158.069 2.218 2 10 [*+-*******]
1 42 TRP 205.531 2.395 1 10 [+******-**]
1 43 LYS 157.801 2.325 9 10 [*******-+*]
1 44 VAL 173.402 2.302 6 10 [*****+***-]
1 45 GLU 79.039 1.557 10 10 [*********+]
1 46 VAL 158.615 2.700 10 10 [********-+]
1 47 ASN 50.157 1.817 2 10 [*+****-***]
1 48 ASP 56.745 1.817 2 10 [*+******-*]
1 49 ARG 64.760 1.480 7 10 [******+***]
1 50 GLN 80.378 2.390 7 10 [-*****+***]
1 51 GLY 84.387 2.302 6 10 [-****+****]
1 52 PHE 121.234 3.911 9 10 [****-***+*]
1 53 VAL 105.991 2.090 5 10 [****+**-**]
1 54 PRO 74.436 3.113 5 10 [****+****-]
1 55 ALA 216.531 2.218 2 10 [*+-*******]
1 56 ALA 54.998 0.985 7 10 [****-*+***]
1 57 TYR 114.499 4.572 5 10 [****+****-]
1 58 VAL 108.843 3.113 5 10 [***-+*****]
1 59 LYS 37.468 0.957 10 10 [***-*****+]
1 60 LYS 86.832 2.073 8 10 [*******+-*]
1 61 LEU 100.007 3.090 5 10 [****+***-*]
1 62 ASP 14.667 1.059 10 10 [***-*****+]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET HA 1 2 ASP H . . 2.360 3.470 2.722 3.568 1.208 5 9 "[****+*- **]" 1
2 1 2 ASP H 1 2 ASP QB . . 2.950 3.173 2.389 3.477 0.527 6 4 "[-** .+ 1]" 1
3 1 2 ASP H 1 3 GLU QB . . 3.640 4.075 3.183 4.569 0.929 5 7 "[****+* -1]" 1
4 1 2 ASP QB 1 3 GLU H . . 3.420 2.676 1.905 3.994 0.574 10 2 "[ -. +]" 1
5 1 3 GLU H 1 3 GLU QB . . 2.800 2.874 2.654 3.056 0.256 6 0 "[ . 1]" 1
6 1 3 GLU H 1 3 GLU QG . . 3.120 3.944 3.491 4.270 1.150 4 9 "[***+**- **]" 1
7 1 4 THR HA 1 5 GLY H . . 2.300 3.083 2.447 3.555 1.255 2 7 "[ +**- ** *]" 1
8 1 5 GLY H 1 5 GLY QA . . 2.250 2.387 2.251 2.503 0.253 4 0 "[ . 1]" 1
9 1 5 GLY H 1 6 LYS H . . 3.240 3.289 3.240 3.337 0.097 6 0 "[ . 1]" 1
10 1 5 GLY QA 1 6 LYS H . . 2.400 2.264 2.162 2.486 0.086 1 0 "[ . 1]" 1
11 1 6 LYS H 1 6 LYS HA . . 2.370 2.770 2.280 2.932 0.562 9 7 "[***-. * +*]" 1
12 1 6 LYS H 1 6 LYS QG . . 2.860 3.134 1.964 4.080 1.220 7 6 "[* * *-+ *1]" 1
13 1 6 LYS H 1 6 LYS QD . . 2.700 3.005 2.149 3.745 1.045 7 4 "[- * . + *1]" 1
14 1 6 LYS H 1 7 GLU H . . 2.950 4.138 2.982 4.528 1.578 1 8 "[+***. -***]" 1
15 1 7 GLU HA 1 8 LEU H . . 1.750 2.469 2.234 2.696 0.946 10 9 "[*-**** **+]" 1
16 1 7 GLU HB3 1 8 LEU H . . 2.750 2.939 2.629 3.457 0.707 10 2 "[ -. +]" 1
17 1 7 GLU QG 1 8 LEU H . . 3.020 3.133 2.739 4.109 1.089 9 1 "[ . +1]" 1
18 1 8 LEU H 1 8 LEU HA . . 2.400 2.939 2.931 2.946 0.546 4 10 [**-+******] 1
19 1 8 LEU H 1 8 LEU QB . . 2.050 2.570 2.471 3.093 1.043 4 2 "[ -+. 1]" 1
20 1 8 LEU H 1 8 LEU QD . . 2.580 3.334 2.526 3.455 0.875 3 9 "[**+ ****-*]" 1
21 1 8 LEU H 1 9 VAL H . . 3.580 4.430 4.403 4.474 0.894 4 10 [**-+******] 1
22 1 8 LEU HA 1 9 VAL H . . 1.730 2.286 2.254 2.325 0.595 4 10 [***+****-*] 1
23 1 8 LEU QD 1 9 VAL H . . 1.900 3.355 3.329 3.383 1.483 9 10 [****-***+*] 1
24 1 9 VAL H 1 9 VAL HA . . 2.330 2.914 2.906 2.918 0.588 10 10 [***-*****+] 1
25 1 9 VAL H 1 9 VAL HB . . 3.050 3.936 3.928 3.945 0.895 4 10 [***+***-**] 1
26 1 9 VAL H 1 9 VAL QG . . 2.240 2.252 2.207 2.309 0.069 4 0 "[ . 1]" 1
27 1 9 VAL H 1 30 ILE HA . . 3.090 4.198 4.163 4.226 1.136 1 10 [+*******-*] 1
28 1 9 VAL H 1 32 THR HA . . 2.930 4.659 4.631 4.684 1.754 5 10 [****+***-*] 1
29 1 9 VAL HA 1 10 LEU H . . 1.780 2.441 2.402 2.459 0.679 3 10 [**+-******] 1
30 1 9 VAL HB 1 10 LEU H . . 2.000 2.319 2.285 2.395 0.395 4 0 "[ . 1]" 1
31 1 9 VAL QG 1 10 LEU H . . 2.690 3.031 3.003 3.106 0.416 4 0 "[ . 1]" 1
32 1 10 LEU H 1 10 LEU HA . . 2.320 2.947 2.946 2.948 0.628 7 10 [******+*-*] 1
33 1 10 LEU H 1 10 LEU QB . . 1.930 2.365 2.342 2.381 0.451 1 0 "[ . 1]" 1
34 1 10 LEU H 1 60 LYS HA . . 2.980 3.243 3.232 3.264 0.284 8 0 "[ . 1]" 1
35 1 10 LEU H 1 60 LYS QB . . 2.950 5.005 4.997 5.023 2.073 8 10 [***-***+**] 1
36 1 10 LEU HA 1 11 ALA H . . 1.730 2.220 2.207 2.230 0.500 6 1 "[ .+ 1]" 1
37 1 10 LEU QB 1 11 ALA H . . 3.190 2.937 2.904 2.991 . 0 0 "[ . 1]" 1
38 1 10 LEU QD 1 11 ALA H . . 1.850 2.850 2.746 2.913 1.063 1 10 [+***-*****] 1
39 1 11 ALA H 1 11 ALA HA . . 2.300 2.837 2.829 2.844 0.544 6 10 [***-*+****] 1
40 1 11 ALA H 1 29 ASP QB . . 3.310 4.178 3.634 4.330 1.020 6 8 "[****.+** -]" 1
41 1 11 ALA H 1 30 ILE HA . . 2.670 3.915 3.842 3.989 1.319 4 10 [***+-*****] 1
42 1 11 ALA H 1 31 LEU HG . . 2.750 4.780 4.065 4.947 2.197 5 10 [****+****-] 1
43 1 11 ALA HA 1 12 LEU H . . 1.640 2.156 2.149 2.161 0.521 6 10 [****-+****] 1
44 1 11 ALA MB 1 12 LEU H . . 2.290 3.384 3.340 3.416 1.126 6 10 [****-+****] 1
45 1 12 LEU H 1 12 LEU QB . . 2.120 2.260 2.252 2.276 0.156 5 0 "[ . 1]" 1
46 1 12 LEU H 1 13 TYR H . . 2.420 2.384 2.325 2.413 . 0 0 "[ . 1]" 1
47 1 12 LEU H 1 58 VAL HA . . 1.990 1.956 1.940 2.023 0.033 5 0 "[ . 1]" 1
48 1 11 ALA MB 1 13 TYR H . . 2.130 3.335 3.275 3.404 1.274 5 10 [***-+*****] 1
49 1 12 LEU HA 1 13 TYR H . . 2.590 3.472 3.459 3.484 0.894 5 10 [***-+*****] 1
50 1 12 LEU QB 1 13 TYR H . . 2.570 2.834 2.792 2.884 0.314 4 0 "[ . 1]" 1
51 1 13 TYR H 1 13 TYR QB . . 2.410 2.614 2.598 2.635 0.225 6 0 "[ . 1]" 1
52 1 13 TYR H 1 25 MET ME . . 2.480 3.432 3.353 3.779 1.299 5 10 [****+**-**] 1
53 1 13 TYR H 1 27 LYS HA . . 2.660 3.938 3.889 3.982 1.322 9 10 [****-***+*] 1
54 1 13 TYR H 1 57 TYR QB . . 2.980 2.934 2.911 2.945 . 0 0 "[ . 1]" 1
55 1 13 TYR QB 1 14 ASP H . . 2.270 3.664 3.634 3.685 1.415 6 10 [****-+****] 1
56 1 14 ASP H 1 14 ASP QB . . 2.140 2.315 2.099 2.559 0.419 10 0 "[ . 1]" 1
57 1 14 ASP H 1 27 LYS H . . 3.520 3.522 3.470 3.578 0.058 5 0 "[ . 1]" 1
58 1 14 ASP H 1 27 LYS HA . . 3.520 4.264 4.157 4.514 0.994 5 10 [****+-****] 1
59 1 14 ASP H 1 27 LYS QB . . 2.470 2.415 2.397 2.441 . 0 0 "[ . 1]" 1
60 1 14 ASP H 1 27 LYS QG . . 3.370 3.830 3.767 3.878 0.508 5 1 "[ + 1]" 1
61 1 11 ALA MB 1 15 TYR H . . 2.830 4.111 3.980 4.416 1.586 5 10 [****+***-*] 1
62 1 15 TYR H 1 15 TYR QB . . 2.140 2.320 2.265 2.388 0.248 6 0 "[ . 1]" 1
63 1 15 TYR H 1 24 THR MG . . 2.680 4.438 4.362 4.658 1.978 5 10 [***-+*****] 1
64 1 15 TYR H 1 25 MET H . . 2.880 3.332 3.307 3.381 0.501 10 1 "[ . +]" 1
65 1 15 TYR H 1 25 MET QB . . 2.910 4.109 1.928 4.384 1.474 2 9 [*+**.***-*] 1
66 1 15 TYR H 1 25 MET QG . . 2.760 2.287 2.122 3.134 0.374 5 0 "[ . 1]" 1
67 1 15 TYR H 1 26 LYS HA . . 2.790 3.585 3.477 3.750 0.960 5 10 [****+****-] 1
68 1 15 TYR HA 1 16 GLN H . . 1.790 2.152 2.140 2.164 0.374 5 0 "[ . 1]" 1
69 1 15 TYR QB 1 16 GLN H . . 3.160 3.577 3.539 3.654 0.494 10 0 "[ . 1]" 1
70 1 16 GLN H 1 16 GLN QG . . 3.200 3.624 2.711 3.964 0.764 9 6 "[* -.***+1]" 1
71 1 18 LYS H 1 19 SER H . . 2.060 1.934 1.875 2.057 . 0 0 "[ . 1]" 1
72 1 18 LYS HA 1 19 SER H . . 2.530 3.417 2.998 3.538 1.008 10 8 "[*-***** +]" 1
73 1 18 LYS QD 1 19 SER H . . 3.680 4.798 4.131 5.276 1.596 9 9 "[***** *-+*]" 1
74 1 19 SER H 1 19 SER HA . . 2.350 2.911 2.900 2.924 0.574 5 10 [****+**-**] 1
75 1 19 SER H 1 19 SER QB . . 2.280 2.274 2.145 2.722 0.442 8 0 "[ . 1]" 1
76 1 19 SER H 1 22 GLU QB . . 2.290 2.764 2.602 2.890 0.600 4 5 "[-**+. * 1]" 1
77 1 19 SER H 1 22 GLU QG . . 3.060 3.414 3.190 3.857 0.797 8 2 "[ . +-1]" 1
78 1 19 SER QB 1 21 ARG H . . 3.010 2.294 2.273 2.345 . 0 0 "[ . 1]" 1
79 1 20 PRO QB 1 21 ARG H . . 3.260 3.339 3.302 3.357 0.097 3 0 "[ . 1]" 1
80 1 20 PRO QD 1 21 ARG H . . 2.760 2.624 2.614 2.629 . 0 0 "[ . 1]" 1
81 1 21 ARG H 1 21 ARG QB . . 2.490 2.569 2.378 2.664 0.174 6 0 "[ . 1]" 1
82 1 21 ARG H 1 21 ARG QG . . 2.690 2.586 2.501 2.608 . 0 0 "[ . 1]" 1
83 1 21 ARG H 1 22 GLU QB . . 3.960 4.187 4.160 4.223 0.263 8 0 "[ . 1]" 1
84 1 15 TYR QE 1 22 GLU H . . 2.930 8.114 8.006 8.163 5.233 9 10 [********+-] 1
85 1 19 SER QB 1 22 GLU H . . 3.430 3.408 3.320 3.458 0.028 4 0 "[ . 1]" 1
86 1 20 PRO HA 1 22 GLU H . . 2.470 3.549 3.525 3.623 1.153 6 10 [*****+*-**] 1
87 1 20 PRO QB 1 22 GLU H . . 2.870 4.564 4.532 4.604 1.734 6 10 [*****+*-**] 1
88 1 22 GLU H 1 22 GLU HA . . 2.330 2.945 2.944 2.946 0.616 4 10 [***+*****-] 1
89 1 22 GLU H 1 22 GLU QB . . 2.170 2.383 2.367 2.396 0.226 9 0 "[ . 1]" 1
90 1 22 GLU H 1 22 GLU QG . . 2.750 3.146 3.112 3.167 0.417 5 0 "[ . 1]" 1
91 1 17 GLU HA 1 23 VAL H . . 3.450 5.394 4.830 5.611 2.161 9 10 [*****-**+*] 1
92 1 22 GLU HA 1 23 VAL H . . 1.930 2.393 2.383 2.406 0.476 8 0 "[ . 1]" 1
93 1 22 GLU QB 1 23 VAL H . . 2.560 2.442 2.405 2.467 . 0 0 "[ . 1]" 1
94 1 22 GLU QG 1 23 VAL H . . 2.390 3.500 3.484 3.517 1.127 9 10 [********+-] 1
95 1 23 VAL H 1 23 VAL HA . . 2.320 2.949 2.948 2.949 0.629 10 10 [**-******+] 1
96 1 23 VAL H 1 23 VAL HB . . 2.590 2.529 2.491 2.559 . 0 0 "[ . 1]" 1
97 1 23 VAL H 1 23 VAL QG . . 1.950 3.009 2.985 3.035 1.085 10 10 [********-+] 1
98 1 23 VAL H 1 46 VAL QG . . 2.520 4.976 4.948 5.003 2.483 8 10 [****-**+**] 1
99 1 23 VAL H 1 51 GLY QA . . 3.350 4.249 4.187 4.296 0.946 4 10 [***+*-****] 1
100 1 23 VAL H 1 52 PHE H . . 2.940 2.902 2.855 2.934 . 0 0 "[ . 1]" 1
101 1 24 THR H 1 24 THR HA . . 2.310 2.863 2.835 2.906 0.596 10 10 [****-****+] 1
102 1 15 TYR QB 1 25 MET H . . 2.660 2.647 2.421 2.840 0.180 6 0 "[ . 1]" 1
103 1 16 GLN HA 1 25 MET H . . 2.940 4.283 4.247 4.309 1.369 1 10 [+***-*****] 1
104 1 17 GLU H 1 25 MET H . . 3.480 4.975 3.768 5.347 1.867 7 9 [****.-+***] 1
105 1 24 THR HA 1 25 MET H . . 1.680 2.146 2.143 2.150 0.470 9 0 "[ . 1]" 1
106 1 24 THR MG 1 25 MET H . . 1.810 2.537 2.402 2.899 1.089 5 10 [****+***-*] 1
107 1 25 MET H 1 25 MET QB . . 2.400 2.874 2.385 2.945 0.545 9 8 [****.**-+1] 1
108 1 25 MET H 1 25 MET QG . . 2.680 2.753 2.575 4.095 1.415 5 1 "[ + 1]" 1
109 1 26 LYS H 1 26 LYS HB2 . . 2.110 2.398 2.361 2.440 0.330 5 0 "[ . 1]" 1
110 1 26 LYS H 1 26 LYS QG . . 2.770 3.473 3.173 3.783 1.013 9 9 "[-***** *+*]" 1
111 1 11 ALA MB 1 28 GLY H . . 1.870 2.218 2.108 2.358 0.488 6 0 "[ . 1]" 1
112 1 27 LYS HA 1 28 GLY H . . 1.680 2.171 2.159 2.177 0.497 6 0 "[ . 1]" 1
113 1 27 LYS QB 1 28 GLY H . . 3.280 3.938 3.901 3.949 0.669 6 10 [****-+****] 1
114 1 27 LYS QG 1 28 GLY H . . 2.470 3.331 3.279 3.354 0.884 6 10 [****-+****] 1
115 1 28 GLY H 1 29 ASP H . . 2.090 2.087 2.057 2.145 0.055 5 0 "[ . 1]" 1
116 1 28 GLY H 1 61 LEU QD . . 2.570 5.590 5.543 5.660 3.090 5 10 [****+****-] 1
117 1 29 ASP H 1 29 ASP QB . . 2.500 2.636 2.486 2.706 0.206 10 0 "[ . 1]" 1
118 1 31 LEU H 1 31 LEU QB . . 2.300 3.151 2.830 3.206 0.906 4 10 [***+*****-] 1
119 1 31 LEU HA 1 32 THR H . . 1.820 2.361 2.323 2.374 0.554 3 10 [**+******-] 1
120 1 31 LEU QB 1 32 THR H . . 2.300 2.575 2.555 2.629 0.329 5 0 "[ . 1]" 1
121 1 32 THR H 1 32 THR HA . . 2.320 2.930 2.927 2.932 0.612 4 10 [***+-*****] 1
122 1 32 THR H 1 44 VAL HB . . 2.680 3.401 3.390 3.410 0.730 7 10 [****-*+***] 1
123 1 32 THR H 1 44 VAL QG . . 2.410 3.782 3.739 3.804 1.394 1 10 [+****-****] 1
124 1 32 THR H 1 45 GLU H . . 2.320 3.386 3.280 3.511 1.191 10 10 [*****-***+] 1
125 1 32 THR H 1 45 GLU QB . . 3.110 4.412 4.244 4.545 1.435 10 10 [*****-***+] 1
126 1 8 LEU HA 1 33 LEU H . . 2.290 3.005 2.938 3.106 0.816 4 10 [***+*-****] 1
127 1 32 THR HA 1 33 LEU H . . 1.700 2.151 2.146 2.159 0.459 6 0 "[ . 1]" 1
128 1 32 THR HB 1 33 LEU H . . 3.120 4.228 4.175 4.345 1.225 6 10 [-****+****] 1
129 1 33 LEU H 1 33 LEU QB . . 2.030 2.142 2.135 2.156 0.126 5 0 "[ . 1]" 1
130 1 33 LEU H 1 33 LEU HG . . 1.880 3.893 3.876 3.907 2.027 10 10 [*****-***+] 1
131 1 33 LEU H 1 44 VAL QG . . 2.390 3.830 3.812 3.841 1.451 7 10 [****-*+***] 1
132 1 33 LEU HA 1 34 LEU H . . 1.720 2.241 2.227 2.260 0.540 6 10 [*****+*-**] 1
133 1 33 LEU QD 1 34 LEU H . . 1.990 2.746 2.710 2.772 0.782 1 10 [+********-] 1
134 1 34 LEU H 1 34 LEU QB . . 2.100 2.385 2.343 2.481 0.381 6 0 "[ . 1]" 1
135 1 34 LEU H 1 35 ASN H . . 2.350 2.320 2.303 2.333 . 0 0 "[ . 1]" 1
136 1 34 LEU H 1 44 VAL HA . . 1.950 2.586 2.482 2.658 0.708 10 10 [*****-***+] 1
137 1 34 LEU H 1 44 VAL QG . . 2.440 2.520 2.472 2.561 0.121 6 0 "[ . 1]" 1
138 1 33 LEU QD 1 35 ASN H . . 2.100 3.737 3.703 3.758 1.658 1 10 [+****-****] 1
139 1 34 LEU QB 1 35 ASN H . . 2.270 2.311 2.205 2.343 0.073 1 0 "[ . 1]" 1
140 1 35 ASN H 1 35 ASN HA . . 2.350 2.905 2.901 2.912 0.562 7 10 [******+**-] 1
141 1 35 ASN H 1 35 ASN HB2 . . 2.670 2.766 2.753 2.790 0.120 7 0 "[ . 1]" 1
142 1 35 ASN H 1 35 ASN HB3 . . 2.560 2.465 2.462 2.468 . 0 0 "[ . 1]" 1
143 1 35 ASN HB2 1 35 ASN QD . . 2.540 2.695 2.693 2.697 0.157 6 0 "[ . 1]" 1
144 1 35 ASN HB3 1 35 ASN QD . . 3.010 3.331 3.331 3.332 0.322 10 0 "[ . 1]" 1
145 1 35 ASN H 1 43 LYS QB . . 2.350 2.291 2.245 2.315 . 0 0 "[ . 1]" 1
146 1 35 ASN H 1 43 LYS QG . . 3.500 3.645 3.389 3.703 0.203 8 0 "[ . 1]" 1
147 1 35 ASN H 1 44 VAL HA . . 3.490 4.054 3.942 4.131 0.641 8 9 "[***** *+-*]" 1
148 1 35 ASN H 1 44 VAL QG . . 3.120 3.902 3.877 3.918 0.798 6 10 [*****+*-**] 1
149 1 33 LEU QD 1 36 SER H . . 2.770 3.146 3.119 3.175 0.405 5 0 "[ . 1]" 1
150 1 35 ASN HA 1 36 SER H . . 1.710 3.564 3.563 3.565 1.855 8 10 [*****-*+**] 1
151 1 36 SER H 1 36 SER QB . . 2.510 3.104 3.097 3.106 0.596 4 10 [***+*-****] 1
152 1 36 SER H 1 37 THR H . . 2.530 2.562 2.554 2.568 0.038 8 0 "[ . 1]" 1
153 1 35 ASN QD 1 37 THR H . . 3.220 3.045 3.040 3.050 . 0 0 "[ . 1]" 1
154 1 37 THR H 1 37 THR HB . . 2.250 2.551 2.542 2.558 0.308 10 0 "[ . 1]" 1
155 1 37 THR H 1 38 ASN H . . 2.160 2.146 2.141 2.153 . 0 0 "[ . 1]" 1
156 1 36 SER HA 1 38 ASN H . . 2.390 4.060 4.038 4.074 1.684 6 10 [****-+****] 1
157 1 37 THR HB 1 38 ASN H . . 2.710 2.808 2.794 2.824 0.114 5 0 "[ . 1]" 1
158 1 38 ASN H 1 38 ASN HA . . 2.310 2.926 2.925 2.929 0.619 5 10 [****+*-***] 1
159 1 38 ASN H 1 38 ASN QB . . 2.080 2.306 2.299 2.317 0.237 5 0 "[ . 1]" 1
160 1 38 ASN QB 1 38 ASN HD21 . . 2.440 2.637 2.627 2.643 0.203 3 0 "[ . 1]" 1
161 1 38 ASN H 1 52 PHE QE . . 3.260 5.418 4.679 6.068 2.808 4 10 [***+*****-] 1
162 1 38 ASN HA 1 39 LYS H . . 1.980 2.190 2.187 2.193 0.213 8 0 "[ . 1]" 1
163 1 38 ASN QB 1 39 LYS H . . 3.420 3.980 3.977 3.983 0.563 8 10 [****-**+**] 1
164 1 39 LYS H 1 39 LYS HA . . 2.410 2.739 2.734 2.743 0.333 9 0 "[ . 1]" 1
165 1 39 LYS H 1 39 LYS QB . . 2.590 2.250 2.248 2.252 . 0 0 "[ . 1]" 1
166 1 39 LYS H 1 39 LYS QG . . 3.090 3.970 3.968 3.971 0.881 6 10 [*****+**-*] 1
167 1 39 LYS H 1 40 ASP H . . 2.940 2.944 2.933 2.959 0.019 6 0 "[ . 1]" 1
168 1 38 ASN HA 1 40 ASP H . . 3.470 3.915 3.895 3.927 0.457 6 0 "[ . 1]" 1
169 1 38 ASN QB 1 40 ASP H . . 3.330 4.498 4.480 4.509 1.179 10 10 [***-*****+] 1
170 1 39 LYS QB 1 40 ASP H . . 2.990 2.427 2.417 2.441 . 0 0 "[ . 1]" 1
171 1 39 LYS QG 1 40 ASP H . . 2.910 3.195 3.179 3.214 0.304 4 0 "[ . 1]" 1
172 1 40 ASP H 1 40 ASP HA . . 2.450 2.745 2.743 2.748 0.298 4 0 "[ . 1]" 1
173 1 40 ASP H 1 40 ASP QB . . 2.290 2.524 2.259 2.703 0.413 10 0 "[ . 1]" 1
174 1 40 ASP H 1 55 ALA MB . . 2.960 4.660 4.657 4.664 1.704 8 10 [*-*****+**] 1
175 1 40 ASP HA 1 41 TRP H . . 2.800 3.551 3.548 3.555 0.755 6 10 [-****+****] 1
176 1 40 ASP QB 1 41 TRP H . . 2.500 2.452 2.447 2.456 . 0 0 "[ . 1]" 1
177 1 41 TRP H 1 41 TRP HA . . 2.380 2.927 2.923 2.931 0.551 5 10 [**-*+*****] 1
178 1 41 TRP H 1 41 TRP QB . . 2.230 2.647 2.620 2.662 0.432 3 0 "[ . 1]" 1
179 1 41 TRP H 1 41 TRP HD1 . . 2.220 3.660 3.645 3.683 1.463 2 10 [*+*******-] 1
180 1 41 TRP H 1 55 ALA H . . 2.800 4.993 4.978 5.018 2.218 2 10 [*+*******-] 1
181 1 41 TRP H 1 55 ALA MB . . 2.530 4.563 4.535 4.596 2.066 6 10 [*****+**-*] 1
182 1 33 LEU QD 1 42 TRP H . . 2.400 4.754 4.720 4.780 2.380 5 10 [***-+*****] 1
183 1 36 SER HA 1 42 TRP HE1 . . 2.630 3.515 3.484 3.543 0.913 7 10 [******+-**] 1
184 1 36 SER QB 1 42 TRP HE1 . . 2.540 4.756 4.741 4.778 2.238 7 10 [****-*+***] 1
185 1 39 LYS HA 1 42 TRP HE1 . . 2.250 2.181 2.171 2.194 . 0 0 "[ . 1]" 1
186 1 41 TRP HA 1 42 TRP H . . 1.700 2.140 2.139 2.141 0.441 2 0 "[ . 1]" 1
187 1 41 TRP HE3 1 42 TRP H . . 2.320 3.829 3.767 3.880 1.560 4 10 [***+*-****] 1
188 1 42 TRP H 1 42 TRP QB . . 2.330 2.314 2.303 2.321 . 0 0 "[ . 1]" 1
189 1 42 TRP H 1 53 VAL H . . 2.140 3.182 3.172 3.209 1.069 10 10 [*******-*+] 1
190 1 42 TRP H 1 54 PRO HA . . 2.920 3.752 3.733 3.771 0.851 9 10 [****-***+*] 1
191 1 42 TRP H 1 55 ALA H . . 3.490 3.479 3.465 3.497 0.007 3 0 "[ . 1]" 1
192 1 42 TRP H 1 55 ALA HA . . 2.670 4.590 4.557 4.620 1.950 2 10 [*+******-*] 1
193 1 42 TRP H 1 55 ALA MB . . 2.490 3.702 3.663 3.722 1.232 8 10 [****-**+**] 1
194 1 42 TRP HE1 1 55 ALA MB . . 1.990 4.025 3.941 4.067 2.077 1 10 [+***-*****] 1
195 1 33 LEU QD 1 43 LYS H . . 2.350 4.346 4.313 4.384 2.034 7 10 [***-**+***] 1
196 1 34 LEU QD 1 43 LYS H . . 3.260 5.552 5.496 5.585 2.325 9 10 [********+-] 1
197 1 35 ASN H 1 43 LYS H . . 2.260 3.541 3.520 3.561 1.301 2 10 [*+****-***] 1
198 1 35 ASN HB3 1 43 LYS H . . 2.270 2.295 2.279 2.320 0.050 5 0 "[ . 1]" 1
199 1 41 TRP QB 1 43 LYS H . . 2.740 4.497 4.458 4.531 1.791 8 10 [*****-*+**] 1
200 1 42 TRP HA 1 43 LYS H . . 1.750 2.159 2.156 2.163 0.413 6 0 "[ . 1]" 1
201 1 42 TRP QB 1 43 LYS H . . 2.480 3.573 3.557 3.596 1.116 6 10 [*****+*-**] 1
202 1 43 LYS H 1 43 LYS HA . . 2.310 2.794 2.787 2.799 0.489 9 0 "[ . 1]" 1
203 1 43 LYS H 1 43 LYS QB . . 2.100 2.243 2.237 2.244 0.144 3 0 "[ . 1]" 1
204 1 43 LYS H 1 44 VAL QG . . 2.690 4.116 4.070 4.159 1.469 6 10 [*****+*-**] 1
205 1 34 LEU QD 1 44 VAL H . . 2.380 3.454 3.250 3.554 1.174 9 10 [******-*+*] 1
206 1 43 LYS HA 1 44 VAL H . . 1.730 2.161 2.154 2.175 0.445 6 0 "[ . 1]" 1
207 1 43 LYS QB 1 44 VAL H . . 2.850 3.726 3.685 3.747 0.897 8 10 [*****-*+**] 1
208 1 43 LYS QG 1 44 VAL H . . 2.420 2.534 2.394 2.597 0.177 7 0 "[ . 1]" 1
209 1 44 VAL H 1 44 VAL HB . . 3.020 3.924 3.917 3.933 0.913 8 10 [**-****+**] 1
210 1 44 VAL H 1 44 VAL QG . . 1.670 2.283 2.236 2.310 0.640 8 10 [*******+*-] 1
211 1 44 VAL H 1 51 GLY H . . 2.830 2.786 2.758 2.801 . 0 0 "[ . 1]" 1
212 1 44 VAL H 1 52 PHE HA . . 2.680 3.172 3.140 3.247 0.567 6 3 "[ -+* 1]" 1
213 1 32 THR HB 1 45 GLU H . . 2.440 2.945 2.817 3.023 0.583 4 5 "[* +.- **1]" 1
214 1 33 LEU HA 1 45 GLU H . . 3.310 4.113 4.022 4.204 0.894 8 10 [*****-*+**] 1
215 1 34 LEU HG 1 45 GLU H . . 2.650 3.705 2.704 4.207 1.557 10 8 "[****- **+]" 1
216 1 44 VAL HB 1 45 GLU H . . 1.880 2.268 2.107 2.385 0.505 10 1 "[ . +]" 1
217 1 44 VAL QG 1 45 GLU H . . 2.420 2.920 2.743 3.018 0.598 10 6 "[-***. * +]" 1
218 1 45 GLU H 1 45 GLU QB . . 2.260 2.451 2.391 2.574 0.314 6 0 "[ . 1]" 1
219 1 23 VAL HB 1 46 VAL H . . 3.700 6.372 6.351 6.400 2.700 10 10 [*******-*+] 1
220 1 23 VAL QG 1 46 VAL H . . 2.660 3.251 3.229 3.284 0.624 6 10 [*****+*-**] 1
221 1 45 GLU HA 1 46 VAL H . . 1.720 2.148 2.141 2.159 0.439 8 0 "[ . 1]" 1
222 1 45 GLU QG 1 46 VAL H . . 2.230 2.768 2.611 2.868 0.638 6 7 "[*** *+* -1]" 1
223 1 46 VAL H 1 46 VAL HB . . 2.540 3.820 3.791 3.837 1.297 8 10 [*****-*+**] 1
224 1 46 VAL H 1 46 VAL QG . . 2.020 2.250 2.197 2.282 0.262 8 0 "[ . 1]" 1
225 1 46 VAL H 1 49 ARG H . . 2.900 2.840 2.805 2.867 . 0 0 "[ . 1]" 1
226 1 46 VAL H 1 49 ARG QB . . 2.720 3.838 3.728 3.900 1.180 10 10 [********-+] 1
227 1 46 VAL HA 1 47 ASN H . . 1.750 2.163 2.150 2.174 0.424 10 0 "[ . 1]" 1
228 1 46 VAL HB 1 47 ASN H . . 3.000 3.194 3.128 3.302 0.302 9 0 "[ . 1]" 1
229 1 46 VAL QG 1 47 ASN H . . 2.330 3.443 3.423 3.476 1.146 9 10 [*****-**+*] 1
230 1 46 VAL QG 1 47 ASN HD22 . . 3.340 2.883 2.821 2.973 . 0 0 "[ . 1]" 1
231 1 47 ASN H 1 47 ASN QB . . 2.830 3.047 3.028 3.055 0.225 3 0 "[ . 1]" 1
232 1 47 ASN QB 1 47 ASN HD21 . . 2.260 2.237 2.227 2.259 . 0 0 "[ . 1]" 1
233 1 47 ASN H 1 48 ASP H . . 2.920 3.240 3.217 3.299 0.379 8 0 "[ . 1]" 1
234 1 45 GLU QG 1 48 ASP H . . 3.080 3.727 3.635 3.995 0.915 6 10 [*****+**-*] 1
235 1 46 VAL QG 1 48 ASP H . . 3.290 4.980 4.955 5.030 1.740 8 10 [*-*****+**] 1
236 1 47 ASN HA 1 48 ASP H . . 2.320 2.464 2.426 2.480 0.160 2 0 "[ . 1]" 1
237 1 47 ASN QB 1 48 ASP H . . 2.120 3.929 3.908 3.937 1.817 2 10 [*+*****-**] 1
238 1 48 ASP H 1 49 ARG H . . 2.170 2.917 2.905 2.932 0.762 10 10 [********-+] 1
239 1 45 GLU HA 1 49 ARG H . . 3.920 4.321 4.273 4.347 0.427 8 0 "[ . 1]" 1
240 1 46 VAL QG 1 49 ARG H . . 3.210 3.565 3.515 3.619 0.409 10 0 "[ . 1]" 1
241 1 47 ASN QB 1 49 ARG H . . 3.860 4.450 4.421 4.492 0.632 8 10 [******-+**] 1
242 1 49 ARG H 1 49 ARG QB . . 2.290 2.653 2.632 2.683 0.393 10 0 "[ . 1]" 1
243 1 49 ARG H 1 49 ARG QG . . 2.760 3.929 3.922 3.940 1.180 9 10 [*-******+*] 1
244 1 1 MET QB 1 50 GLN QE . . 2.730 3.457 2.285 3.788 1.058 4 8 "[***+-* **1]" 1
245 1 23 VAL QG 1 50 GLN H . . 2.940 4.600 4.434 4.718 1.778 6 10 [*****+*-**] 1
246 1 23 VAL QG 1 50 GLN QE . . 2.900 5.230 5.124 5.290 2.390 7 10 [******+-**] 1
247 1 49 ARG QG 1 50 GLN H . . 3.000 4.461 4.397 4.480 1.480 7 10 [******+*-*] 1
248 1 49 ARG HD2 1 50 GLN H . . 3.870 3.987 3.872 4.167 0.297 9 0 "[ . 1]" 1
249 1 50 GLN H 1 50 GLN HA . . 2.380 2.916 2.907 2.928 0.548 8 10 [*****-*+**] 1
250 1 50 GLN H 1 50 GLN QB . . 2.190 2.576 2.517 2.682 0.492 6 0 "[ . 1]" 1
251 1 50 GLN QE 1 50 GLN QG . . 2.810 2.350 2.276 2.524 . 0 0 "[ . 1]" 1
252 1 23 VAL QG 1 51 GLY H . . 2.120 2.053 2.030 2.078 . 0 0 "[ . 1]" 1
253 1 34 LEU QD 1 51 GLY H . . 2.820 3.758 3.506 3.819 0.999 3 10 [**+***-***] 1
254 1 43 LYS QG 1 51 GLY H . . 2.760 3.452 3.372 3.539 0.779 7 10 [******+-**] 1
255 1 44 VAL HA 1 51 GLY H . . 2.620 4.808 4.731 4.922 2.302 6 10 [*****+*-**] 1
256 1 44 VAL HB 1 51 GLY H . . 3.250 5.489 5.450 5.536 2.286 8 10 [******-+**] 1
257 1 50 GLN HA 1 51 GLY H . . 1.770 2.266 2.218 2.326 0.556 8 4 "[- *. + *]" 1
258 1 50 GLN QB 1 51 GLY H . . 2.740 2.805 2.645 2.901 0.161 6 0 "[ . 1]" 1
259 1 50 GLN QG 1 51 GLY H . . 3.890 4.008 3.738 4.380 0.490 6 0 "[ . 1]" 1
260 1 51 GLY H 1 51 GLY QA . . 2.160 2.491 2.476 2.501 0.341 8 0 "[ . 1]" 1
261 1 22 GLU HA 1 52 PHE H . . 1.740 1.968 1.909 2.021 0.281 3 0 "[ . 1]" 1
262 1 23 VAL QG 1 52 PHE H . . 2.620 2.684 2.636 2.797 0.177 10 0 "[ . 1]" 1
263 1 51 GLY QA 1 52 PHE H . . 1.900 2.124 2.116 2.130 0.230 8 0 "[ . 1]" 1
264 1 52 PHE H 1 52 PHE HA . . 2.310 2.923 2.920 2.926 0.616 1 10 [+*******-*] 1
265 1 52 PHE H 1 52 PHE QB . . 2.140 2.660 2.635 2.680 0.540 4 8 "[***+*-* *1]" 1
266 1 52 PHE H 1 52 PHE QD . . 1.970 3.836 3.776 3.879 1.909 4 10 [***+*****-] 1
267 1 23 VAL H 1 53 VAL H . . 3.520 4.890 4.823 4.937 1.417 3 10 [**+*-*****] 1
268 1 23 VAL HB 1 53 VAL H . . 3.150 3.932 3.873 3.960 0.810 7 10 [******+**-] 1
269 1 23 VAL QG 1 53 VAL H . . 1.900 3.751 3.743 3.772 1.872 6 10 [*****+*-**] 1
270 1 41 TRP HE3 1 53 VAL H . . 2.290 3.199 3.158 3.285 0.995 10 10 [*-*******+] 1
271 1 42 TRP QB 1 53 VAL H . . 3.140 3.709 3.673 3.740 0.600 7 10 [******+-**] 1
272 1 43 LYS HA 1 53 VAL H . . 2.980 2.982 2.962 3.011 0.031 5 0 "[ . 1]" 1
273 1 43 LYS QB 1 53 VAL H . . 2.670 4.735 4.715 4.760 2.090 5 10 [-***+*****] 1
274 1 52 PHE HA 1 53 VAL H . . 1.730 2.147 2.144 2.148 0.418 3 0 "[ . 1]" 1
275 1 52 PHE QB 1 53 VAL H . . 2.520 3.262 3.230 3.325 0.805 10 10 [***-*****+] 1
276 1 53 VAL H 1 53 VAL HA . . 2.320 2.945 2.943 2.947 0.627 5 10 [****+****-] 1
277 1 40 ASP HA 1 55 ALA H . . 2.770 4.504 4.478 4.517 1.747 7 10 [****-*+***] 1
278 1 41 TRP HA 1 55 ALA H . . 2.180 3.240 3.216 3.284 1.104 5 10 [****+***-*] 1
279 1 54 PRO HA 1 55 ALA H . . 1.720 2.155 2.154 2.157 0.437 8 0 "[ . 1]" 1
280 1 54 PRO QB 1 55 ALA H . . 3.020 3.481 3.468 3.495 0.475 8 0 "[ . 1]" 1
281 1 55 ALA H 1 56 ALA H . . 2.200 2.830 2.814 2.842 0.642 8 10 [****-**+**] 1
282 1 54 PRO HA 1 56 ALA H . . 3.230 4.196 4.150 4.215 0.985 7 10 [*****-+***] 1
283 1 54 PRO QB 1 56 ALA H . . 2.940 3.864 3.814 3.880 0.940 4 10 [***+*-****] 1
284 1 55 ALA HA 1 56 ALA H . . 2.780 3.570 3.568 3.571 0.791 7 10 [*****-+***] 1
285 1 55 ALA MB 1 56 ALA H . . 2.010 2.217 2.203 2.247 0.237 6 0 "[ . 1]" 1
286 1 25 MET ME 1 57 TYR H . . 2.920 4.217 4.113 4.321 1.401 5 10 [****+-****] 1
287 1 55 ALA HA 1 57 TYR H . . 2.710 4.074 4.048 4.085 1.375 2 10 [*+**-*****] 1
288 1 56 ALA HA 1 57 TYR H . . 2.590 3.507 3.504 3.510 0.920 6 10 [****-+****] 1
289 1 57 TYR H 1 57 TYR QB . . 2.160 2.355 2.333 2.366 0.206 3 0 "[ . 1]" 1
290 1 57 TYR H 1 57 TYR QD . . 2.290 3.297 3.216 3.399 1.109 10 10 [**-******+] 1
291 1 55 ALA HA 1 58 VAL H . . 2.970 4.284 4.249 4.323 1.353 5 10 [****+-****] 1
292 1 56 ALA HA 1 58 VAL H . . 2.750 3.707 3.679 3.723 0.973 3 10 [**+*-*****] 1
293 1 57 TYR H 1 58 VAL H . . 2.020 3.070 3.062 3.080 1.060 8 10 [*****-*+**] 1
294 1 57 TYR HA 1 58 VAL H . . 2.670 2.797 2.790 2.804 0.134 4 0 "[ . 1]" 1
295 1 57 TYR QB 1 58 VAL H . . 3.190 3.856 3.853 3.860 0.670 3 10 [**+******-] 1
296 1 58 VAL H 1 58 VAL HB . . 2.800 2.977 2.965 2.988 0.188 9 0 "[ . 1]" 1
297 1 58 VAL H 1 58 VAL QG . . 1.820 2.743 2.729 2.757 0.937 9 10 [****-***+*] 1
298 1 9 VAL QG 1 59 LYS H . . 3.120 3.597 3.575 3.692 0.572 4 1 "[ +. 1]" 1
299 1 10 LEU H 1 59 LYS H . . 2.170 2.413 2.402 2.451 0.281 5 0 "[ . 1]" 1
300 1 10 LEU QB 1 59 LYS H . . 2.460 3.406 3.386 3.417 0.957 10 10 [********-+] 1
301 1 58 VAL HA 1 59 LYS H . . 1.820 2.474 2.457 2.486 0.666 5 10 [***-+*****] 1
302 1 59 LYS H 1 59 LYS QB . . 2.030 2.750 2.733 2.783 0.753 5 10 [****+**-**] 1
303 1 9 VAL QG 1 60 LYS H . . 2.880 3.762 3.669 3.821 0.941 8 10 [*******+-*] 1
304 1 58 VAL QG 1 60 LYS H . . 2.960 3.330 3.285 3.364 0.404 10 0 "[ . 1]" 1
305 1 59 LYS HA 1 60 LYS H . . 1.800 2.142 2.141 2.145 0.345 4 0 "[ . 1]" 1
306 1 60 LYS H 1 60 LYS HA . . 2.330 2.821 2.819 2.824 0.494 4 0 "[ . 1]" 1
307 1 60 LYS H 1 60 LYS QB . . 2.150 2.151 2.146 2.162 0.012 5 0 "[ . 1]" 1
308 1 60 LYS H 1 60 LYS QG . . 2.570 3.845 3.835 3.852 1.282 6 10 [*****+*-**] 1
309 1 9 VAL HA 1 61 LEU H . . 2.030 2.680 2.650 2.785 0.755 4 10 [***+***-**] 1
310 1 9 VAL QG 1 61 LEU H . . 2.530 4.111 4.061 4.170 1.640 4 10 [***+****-*] 1
311 1 60 LYS QB 1 61 LEU H . . 2.700 3.971 3.966 3.979 1.279 5 10 [****+****-] 1
312 1 60 LYS QG 1 61 LEU H . . 3.180 4.111 3.923 4.195 1.015 4 10 [***+-*****] 1
313 1 61 LEU H 1 61 LEU QB . . 2.050 2.637 2.459 2.695 0.645 8 9 "[*** ***+-*]" 1
314 1 61 LEU H 1 61 LEU QD . . 2.520 3.374 3.362 3.420 0.900 4 10 [***+*****-] 1
315 1 61 LEU H 1 62 ASP H . . 2.100 3.086 2.673 3.159 1.059 10 10 [***-*****+] 1
316 1 62 ASP H 1 62 ASP HB2 . . 2.560 3.040 2.796 3.201 0.641 10 4 "[ . *-*+]" 1
317 1 2 ASP H 1 2 ASP HA . . 2.800 2.469 2.275 2.939 0.139 7 0 "[ . 1]" 1
318 1 3 GLU H 1 4 THR H . . 3.020 2.813 2.419 3.400 0.380 6 0 "[ . 1]" 1
319 1 4 THR H 1 4 THR HB . . 3.150 3.026 2.535 3.207 0.057 8 0 "[ . 1]" 1
320 1 4 THR H 1 5 GLY H . . 2.910 2.603 1.885 3.002 0.092 9 0 "[ . 1]" 1
321 1 6 LYS H 1 6 LYS HE2 . . 5.940 5.044 2.805 5.884 . 0 0 "[ . 1]" 1
322 1 9 VAL H 1 31 LEU H . . 2.840 2.870 2.799 2.919 0.079 5 0 "[ . 1]" 1
323 1 9 VAL H 1 61 LEU H . . 5.060 5.155 5.138 5.191 0.131 4 0 "[ . 1]" 1
324 1 10 LEU H 1 58 VAL HA . . 4.460 4.506 4.489 4.575 0.115 5 0 "[ . 1]" 1
325 1 11 ALA H 1 25 MET ME . . 4.930 4.892 4.852 4.943 0.013 6 0 "[ . 1]" 1
326 1 11 ALA H 1 27 LYS HA . . 5.250 4.648 4.520 4.707 . 0 0 "[ . 1]" 1
327 1 11 ALA H 1 28 GLY H . . 3.260 3.269 3.224 3.295 0.035 9 0 "[ . 1]" 1
328 1 11 ALA H 1 29 ASP H . . 3.450 2.449 2.315 2.581 . 0 0 "[ . 1]" 1
329 1 11 ALA H 1 12 LEU H . . 4.290 4.380 4.358 4.410 0.120 5 0 "[ . 1]" 1
330 1 12 LEU H 1 25 MET QG . . 4.050 4.015 3.487 4.107 0.057 6 0 "[ . 1]" 1
331 1 13 TYR H 1 14 ASP H . . 4.430 4.294 4.260 4.338 . 0 0 "[ . 1]" 1
332 1 13 TYR H 1 57 TYR HA . . 4.210 3.988 3.941 4.011 . 0 0 "[ . 1]" 1
333 1 13 TYR H 1 58 VAL HA . . 6.000 4.090 4.070 4.116 . 0 0 "[ . 1]" 1
334 1 14 ASP H 1 26 LYS HA . . 5.580 5.042 4.959 5.269 . 0 0 "[ . 1]" 1
335 1 14 ASP H 1 57 TYR QD . . 8.000 5.945 5.879 6.027 . 0 0 "[ . 1]" 1
336 1 13 TYR H 1 15 TYR H . . 5.090 4.998 4.860 5.117 0.027 10 0 "[ . 1]" 1
337 1 13 TYR QD 1 15 TYR H . . 8.000 4.917 4.800 5.068 . 0 0 "[ . 1]" 1
338 1 15 TYR H 1 16 GLN H . . 4.570 4.436 4.355 4.483 . 0 0 "[ . 1]" 1
339 1 15 TYR H 1 24 THR HA . . 5.500 5.086 5.031 5.332 . 0 0 "[ . 1]" 1
340 1 15 TYR QE 1 16 GLN H . . 8.000 4.690 4.567 5.061 . 0 0 "[ . 1]" 1
341 1 16 GLN HA 1 16 GLN HE21 . . 5.370 3.981 3.118 4.995 . 0 0 "[ . 1]" 1
342 1 16 GLN H 1 24 THR MG . . 5.210 4.364 4.261 5.025 . 0 0 "[ . 1]" 1
343 1 16 GLN HE21 1 24 THR MG . . 6.210 4.537 3.122 5.609 . 0 0 "[ . 1]" 1
344 1 18 LYS H 1 18 LYS HA . . 2.750 2.827 2.793 2.896 0.146 8 0 "[ . 1]" 1
345 1 21 ARG H 1 21 ARG HD2 . . 4.990 2.792 1.906 4.955 . 0 0 "[ . 1]" 1
346 1 21 ARG H 1 21 ARG HH11 . . 3.820 3.396 2.756 3.857 0.037 10 0 "[ . 1]" 1
347 1 22 GLU H 1 23 VAL H . . 4.690 4.514 4.512 4.516 . 0 0 "[ . 1]" 1
348 1 22 GLU H 1 51 GLY QA . . 4.590 3.454 3.420 3.515 . 0 0 "[ . 1]" 1
349 1 15 TYR QE 1 23 VAL H . . 8.000 6.132 5.881 6.216 . 0 0 "[ . 1]" 1
350 1 24 THR H 1 25 MET H . . 4.420 4.495 4.448 4.526 0.106 9 0 "[ . 1]" 1
351 1 29 ASP HA 1 30 ILE H . . 2.510 2.446 2.310 2.623 0.113 5 0 "[ . 1]" 1
352 1 29 ASP QB 1 30 ILE H . . 3.210 2.575 1.971 2.889 . 0 0 "[ . 1]" 1
353 1 30 ILE H 1 30 ILE HA . . 3.140 2.942 2.927 2.948 . 0 0 "[ . 1]" 1
354 1 30 ILE H 1 30 ILE HB . . 2.590 2.467 2.329 2.718 0.128 10 0 "[ . 1]" 1
355 1 30 ILE H 1 30 ILE MD . . 4.880 4.436 4.180 4.532 . 0 0 "[ . 1]" 1
356 1 32 THR H 1 46 VAL HA . . 4.230 4.328 4.288 4.369 0.139 10 0 "[ . 1]" 1
357 1 33 LEU QB 1 34 LEU H . . 4.050 2.902 2.856 2.935 . 0 0 "[ . 1]" 1
358 1 34 LEU H 1 43 LYS H . . 5.130 4.840 4.813 4.862 . 0 0 "[ . 1]" 1
359 1 34 LEU H 1 44 VAL HB . . 4.540 4.236 4.182 4.283 . 0 0 "[ . 1]" 1
360 1 34 LEU H 1 45 GLU H . . 4.660 4.712 4.692 4.739 0.079 6 0 "[ . 1]" 1
361 1 33 LEU QB 1 35 ASN H . . 4.640 4.423 4.395 4.457 . 0 0 "[ . 1]" 1
362 1 35 ASN HA 1 35 ASN QD . . 4.020 1.924 1.921 1.925 . 0 0 "[ . 1]" 1
363 1 35 ASN QD 1 37 THR HB . . 4.580 1.941 1.930 1.958 . 0 0 "[ . 1]" 1
364 1 35 ASN H 1 42 TRP HA . . 5.000 4.871 4.819 4.894 . 0 0 "[ . 1]" 1
365 1 35 ASN H 1 52 PHE QE . . 8.000 5.746 5.691 5.830 . 0 0 "[ . 1]" 1
366 1 35 ASN HB3 1 36 SER H . . 4.170 2.014 2.002 2.021 . 0 0 "[ . 1]" 1
367 1 35 ASN QD 1 36 SER H . . 4.740 4.137 4.127 4.145 . 0 0 "[ . 1]" 1
368 1 36 SER H 1 38 ASN H . . 3.790 3.872 3.863 3.878 0.088 4 0 "[ . 1]" 1
369 1 36 SER H 1 43 LYS QB . . 4.880 3.537 3.511 3.560 . 0 0 "[ . 1]" 1
370 1 35 ASN HA 1 37 THR H . . 3.750 3.934 3.921 3.942 0.192 7 0 "[ . 1]" 1
371 1 35 ASN HB3 1 37 THR H . . 4.700 3.005 3.000 3.009 . 0 0 "[ . 1]" 1
372 1 36 SER QB 1 37 THR H . . 4.200 3.655 3.650 3.660 . 0 0 "[ . 1]" 1
373 1 38 ASN H 1 38 ASN HD22 . . 5.490 5.754 5.748 5.761 0.271 5 0 "[ . 1]" 1
374 1 38 ASN H 1 39 LYS H . . 4.110 4.158 4.151 4.166 0.056 9 0 "[ . 1]" 1
375 1 38 ASN H 1 42 TRP HA . . 4.690 3.658 3.625 3.692 . 0 0 "[ . 1]" 1
376 1 38 ASN HD22 1 39 LYS H . . 5.150 4.232 4.208 4.267 . 0 0 "[ . 1]" 1
377 1 38 ASN HD21 1 39 LYS H . . 4.600 3.102 3.065 3.158 . 0 0 "[ . 1]" 1
378 1 40 ASP H 1 41 TRP HA . . 5.500 5.337 5.330 5.344 . 0 0 "[ . 1]" 1
379 1 40 ASP H 1 41 TRP HD1 . . 8.000 5.325 5.273 5.391 . 0 0 "[ . 1]" 1
380 1 38 ASN HA 1 41 TRP H . . 4.290 4.304 4.291 4.319 0.029 5 0 "[ . 1]" 1
381 1 38 ASN HD21 1 41 TRP H . . 3.860 3.742 3.697 3.798 . 0 0 "[ . 1]" 1
382 1 39 LYS QG 1 41 TRP H . . 5.340 5.024 5.005 5.046 . 0 0 "[ . 1]" 1
383 1 41 TRP H 1 42 TRP H . . 4.230 4.099 4.088 4.116 . 0 0 "[ . 1]" 1
384 1 42 TRP H 1 52 PHE QB . . 4.320 4.370 4.338 4.406 0.086 10 0 "[ . 1]" 1
385 1 35 ASN HA 1 43 LYS H . . 5.550 5.234 5.219 5.257 . 0 0 "[ . 1]" 1
386 1 36 SER HA 1 43 LYS H . . 4.450 4.519 4.504 4.539 0.089 8 0 "[ . 1]" 1
387 1 38 ASN H 1 43 LYS H . . 4.310 4.388 4.367 4.405 0.095 8 0 "[ . 1]" 1
388 1 43 LYS H 1 52 PHE QD . . 8.000 2.889 2.819 2.981 . 0 0 "[ . 1]" 1
389 1 43 LYS H 1 52 PHE QE . . 8.000 3.420 3.093 3.741 . 0 0 "[ . 1]" 1
390 1 34 LEU QB 1 44 VAL H . . 5.150 3.696 3.637 3.749 . 0 0 "[ . 1]" 1
391 1 44 VAL H 1 45 GLU QB . . 6.000 5.320 5.281 5.344 . 0 0 "[ . 1]" 1
392 1 44 VAL H 1 52 PHE QB . . 5.790 5.176 5.155 5.250 . 0 0 "[ . 1]" 1
393 1 44 VAL H 1 53 VAL H . . 3.810 3.677 3.592 3.809 . 0 0 "[ . 1]" 1
394 1 24 THR H 1 47 ASN HD22 . . 6.500 4.625 4.200 5.054 . 0 0 "[ . 1]" 1
395 1 46 VAL H 1 47 ASN H . . 4.190 4.251 4.216 4.271 0.081 5 0 "[ . 1]" 1
396 1 47 ASN H 1 47 ASN HD21 . . 5.110 4.698 4.668 4.713 . 0 0 "[ . 1]" 1
397 1 47 ASN H 1 47 ASN HD22 . . 4.910 4.930 4.926 4.937 0.027 9 0 "[ . 1]" 1
398 1 47 ASN HA 1 47 ASN HD22 . . 5.170 5.120 5.105 5.127 . 0 0 "[ . 1]" 1
399 1 47 ASN H 1 49 ARG H . . 4.780 4.158 4.117 4.189 . 0 0 "[ . 1]" 1
400 1 47 ASN HD21 1 49 ARG HA . . 4.710 4.797 4.789 4.809 0.099 9 0 "[ . 1]" 1
401 1 47 ASN HD22 1 49 ARG HA . . 5.350 5.396 5.385 5.404 0.054 10 0 "[ . 1]" 1
402 1 48 ASP H 1 49 ARG QB . . 5.930 4.659 4.648 4.671 . 0 0 "[ . 1]" 1
403 1 47 ASN HA 1 49 ARG H . . 5.550 4.291 4.245 4.325 . 0 0 "[ . 1]" 1
404 1 49 ARG H 1 49 ARG HD2 . . 4.940 4.963 4.948 5.008 0.068 9 0 "[ . 1]" 1
405 1 49 ARG H 1 50 GLN H . . 4.070 3.499 3.474 3.538 . 0 0 "[ . 1]" 1
406 1 2 ASP HA 1 50 GLN QE . . 6.000 5.391 5.077 5.581 . 0 0 "[ . 1]" 1
407 1 50 GLN HA 1 50 GLN QE . . 5.630 4.577 4.370 4.667 . 0 0 "[ . 1]" 1
408 1 22 GLU H 1 51 GLY H . . 6.100 6.177 6.147 6.224 0.124 10 0 "[ . 1]" 1
409 1 51 GLY H 1 52 PHE QB . . 5.850 5.535 5.487 5.562 . 0 0 "[ . 1]" 1
410 1 51 GLY H 1 52 PHE QD . . 8.000 5.597 5.460 5.723 . 0 0 "[ . 1]" 1
411 1 22 GLU H 1 52 PHE H . . 4.490 3.942 3.910 3.980 . 0 0 "[ . 1]" 1
412 1 22 GLU QB 1 52 PHE H . . 5.010 3.987 3.940 4.028 . 0 0 "[ . 1]" 1
413 1 23 VAL HA 1 52 PHE H . . 4.350 4.206 4.178 4.262 . 0 0 "[ . 1]" 1
414 1 43 LYS QB 1 52 PHE H . . 5.840 5.637 5.612 5.663 . 0 0 "[ . 1]" 1
415 1 52 PHE H 1 53 VAL H . . 4.310 4.191 4.167 4.207 . 0 0 "[ . 1]" 1
416 1 25 MET ME 1 53 VAL H . . 5.560 5.604 5.411 5.640 0.080 1 0 "[ . 1]" 1
417 1 41 TRP HA 1 53 VAL H . . 4.360 4.367 4.357 4.396 0.036 10 0 "[ . 1]" 1
418 1 43 LYS H 1 53 VAL H . . 4.030 4.181 4.159 4.219 0.189 5 0 "[ . 1]" 1
419 1 51 GLY H 1 53 VAL H . . 5.600 5.524 5.467 5.560 . 0 0 "[ . 1]" 1
420 1 41 TRP HE3 1 55 ALA H . . 8.000 5.369 5.295 5.442 . 0 0 "[ . 1]" 1
421 1 56 ALA H 1 57 TYR QD . . 8.000 5.120 5.022 5.242 . 0 0 "[ . 1]" 1
422 1 56 ALA H 1 57 TYR QE . . 8.000 6.324 6.239 6.438 . 0 0 "[ . 1]" 1
423 1 55 ALA MB 1 57 TYR H . . 4.860 4.240 4.229 4.266 . 0 0 "[ . 1]" 1
424 1 57 TYR H 1 57 TYR HA . . 2.990 2.922 2.920 2.923 . 0 0 "[ . 1]" 1
425 1 13 TYR H 1 58 VAL H . . 5.210 5.236 5.215 5.249 0.039 6 0 "[ . 1]" 1
426 1 13 TYR QD 1 58 VAL H . . 8.000 7.093 7.023 7.155 . 0 0 "[ . 1]" 1
427 1 58 VAL H 1 59 LYS H . . 4.300 4.405 4.402 4.408 0.108 8 0 "[ . 1]" 1
428 1 9 VAL HA 1 59 LYS H . . 4.220 4.386 4.332 4.410 0.190 5 0 "[ . 1]" 1
429 1 10 LEU H 1 60 LYS H . . 4.200 4.327 4.322 4.339 0.139 8 0 "[ . 1]" 1
430 1 42 TRP HE3 1 60 LYS H . . 8.000 6.865 6.745 6.988 . 0 0 "[ . 1]" 1
431 1 42 TRP HZ3 1 60 LYS H . . 8.000 4.947 4.812 5.053 . 0 0 "[ . 1]" 1
432 1 59 LYS H 1 61 LEU H . . 4.850 4.874 4.868 4.890 0.040 4 0 "[ . 1]" 1
433 1 8 LEU HA 1 8 LEU QB . . 2.120 2.493 2.157 2.532 0.412 10 0 "[ . 1]" 1
434 1 9 VAL HA 1 9 VAL QG . . 2.380 2.333 2.310 2.356 . 0 0 "[ . 1]" 1
435 1 9 VAL QG 1 42 TRP HE3 . . 2.740 3.108 3.074 3.154 0.414 4 0 "[ . 1]" 1
436 1 9 VAL HA 1 60 LYS HA . . 2.130 2.037 2.014 2.091 . 0 0 "[ . 1]" 1
437 1 10 LEU HA 1 10 LEU QB . . 2.130 2.469 2.464 2.476 0.346 6 0 "[ . 1]" 1
438 1 10 LEU HA 1 10 LEU QD . . 2.240 2.018 1.978 2.060 . 0 0 "[ . 1]" 1
439 1 10 LEU QD 1 28 GLY QA . . 2.440 2.923 2.803 3.136 0.696 5 4 "[**- + 1]" 1
440 1 11 ALA HA 1 58 VAL HA . . 2.760 3.053 3.025 3.094 0.334 5 0 "[ . 1]" 1
441 1 10 LEU QB 1 12 LEU QB . . 2.600 4.791 4.756 4.814 2.214 1 10 [+*******-*] 1
442 1 12 LEU HA 1 12 LEU QB . . 2.490 2.412 2.397 2.422 . 0 0 "[ . 1]" 1
443 1 11 ALA MB 1 13 TYR QB . . 2.990 5.037 5.001 5.083 2.093 10 10 [********-+] 1
444 1 13 TYR QD 1 15 TYR QE . . 2.090 3.152 3.030 3.297 1.207 5 10 [****+****-] 1
445 1 13 TYR QB 1 57 TYR QD . . 1.950 2.003 1.943 2.078 0.128 10 0 "[ . 1]" 1
446 1 13 TYR QE 1 57 TYR HA . . 2.370 6.893 6.815 6.942 4.572 5 10 [****+-****] 1
447 1 13 TYR QD 1 15 TYR QB . . 2.590 3.943 3.850 4.046 1.456 10 10 [*******-*+] 1
448 1 15 TYR QE 1 17 GLU HA . . 2.690 2.734 2.618 2.982 0.292 5 0 "[ . 1]" 1
449 1 15 TYR QB 1 25 MET QG . . 2.860 2.640 2.573 3.148 0.288 5 0 "[ . 1]" 1
450 1 15 TYR QB 1 16 GLN HA . . 2.170 4.406 4.383 4.424 2.254 10 10 [********-+] 1
451 1 17 GLU HA 1 17 GLU QB . . 2.310 2.275 2.176 2.318 0.008 2 0 "[ . 1]" 1
452 1 17 GLU HA 1 22 GLU QG . . 3.130 4.421 4.404 4.443 1.313 6 10 [*****+-***] 1
453 1 17 GLU HA 1 18 LYS QD . . 4.020 4.394 4.135 4.839 0.819 8 2 "[ .- + 1]" 1
454 1 18 LYS HA 1 18 LYS HB2 . . 2.590 2.871 2.561 3.016 0.426 8 0 "[ . 1]" 1
455 1 18 LYS HB2 1 18 LYS HG3 . . 2.510 2.735 2.429 2.921 0.411 9 0 "[ . 1]" 1
456 1 19 SER HA 1 19 SER QB . . 2.270 2.540 2.538 2.542 0.272 10 0 "[ . 1]" 1
457 1 19 SER QB 1 20 PRO QD . . 2.480 2.352 2.297 2.426 . 0 0 "[ . 1]" 1
458 1 19 SER QB 1 20 PRO QB . . 3.140 4.684 4.654 4.723 1.583 8 10 [*******+*-] 1
459 1 19 SER HA 1 20 PRO QD . . 1.980 2.148 2.127 2.180 0.200 10 0 "[ . 1]" 1
460 1 20 PRO QB 1 20 PRO QD . . 3.220 2.766 2.766 2.766 . 0 0 "[ . 1]" 1
461 1 20 PRO QB 1 20 PRO HG2 . . 2.430 2.247 2.246 2.247 . 0 0 "[ . 1]" 1
462 1 20 PRO QD 1 20 PRO HG2 . . 2.290 2.231 2.231 2.232 . 0 0 "[ . 1]" 1
463 1 20 PRO QD 1 20 PRO QG . . 1.970 1.966 1.966 1.967 . 0 0 "[ . 1]" 1
464 1 21 ARG HA 1 21 ARG QB . . 2.410 2.175 2.163 2.180 . 0 0 "[ . 1]" 1
465 1 21 ARG QB 1 21 ARG HD2 . . 2.930 2.764 2.658 3.292 0.362 10 0 "[ . 1]" 1
466 1 22 GLU HA 1 22 GLU QG . . 2.240 2.299 2.275 2.328 0.088 8 0 "[ . 1]" 1
467 1 22 GLU QB 1 41 TRP HH2 . . 3.000 4.439 4.407 4.472 1.472 8 10 [*****-*+**] 1
468 1 22 GLU HA 1 52 PHE QE . . 2.430 6.201 6.071 6.341 3.911 9 10 [-*******+*] 1
469 1 23 VAL HA 1 23 VAL QG . . 2.570 2.054 2.017 2.078 . 0 0 "[ . 1]" 1
470 1 23 VAL HB 1 23 VAL QG . . 1.820 1.866 1.863 1.867 0.047 10 0 "[ . 1]" 1
471 1 23 VAL HB 1 46 VAL QG . . 2.360 3.694 3.656 3.727 1.367 8 10 [*****-*+**] 1
472 1 24 THR HA 1 24 THR MG . . 2.390 2.364 2.303 2.401 0.011 5 0 "[ . 1]" 1
473 1 24 THR HB 1 24 THR MG . . 1.940 2.099 2.090 2.134 0.194 5 0 "[ . 1]" 1
474 1 27 LYS HA 1 27 LYS QG . . 3.040 2.388 2.326 2.404 . 0 0 "[ . 1]" 1
475 1 30 ILE HA 1 30 ILE MD . . 2.480 2.386 2.357 2.408 . 0 0 "[ . 1]" 1
476 1 30 ILE HB 1 30 ILE MD . . 2.130 3.098 2.163 3.213 1.083 4 9 [***+-****1] 1
477 1 31 LEU QB 1 44 VAL HB . . 2.460 2.818 2.748 3.049 0.589 10 1 "[ . +]" 1
478 1 32 THR HA 1 32 THR MG . . 2.280 2.299 2.283 2.336 0.056 6 0 "[ . 1]" 1
479 1 32 THR HB 1 32 THR MG . . 2.070 2.124 2.094 2.135 0.065 3 0 "[ . 1]" 1
480 1 33 LEU QD 1 42 TRP QB . . 2.220 2.041 2.007 2.066 . 0 0 "[ . 1]" 1
481 1 33 LEU QD 1 42 TRP HZ3 . . 1.980 4.348 4.315 4.375 2.395 1 10 [+**-******] 1
482 1 34 LEU HA 1 34 LEU QB . . 2.180 2.488 2.413 2.512 0.332 2 0 "[ . 1]" 1
483 1 2 ASP HA 1 36 SER QB . . 2.360 6.319 6.208 6.376 4.016 10 10 [******-**+] 1
484 1 33 LEU QD 1 36 SER QB . . 1.920 2.901 2.757 3.024 1.104 8 10 [*****-*+**] 1
485 1 36 SER HA 1 36 SER QB . . 1.960 2.536 2.535 2.538 0.578 6 10 [***-*+****] 1
486 1 38 ASN HA 1 38 ASN QB . . 2.330 2.310 2.305 2.316 . 0 0 "[ . 1]" 1
487 1 39 LYS HA 1 39 LYS QB . . 2.090 2.306 2.304 2.307 0.217 8 0 "[ . 1]" 1
488 1 40 ASP HA 1 40 ASP QB . . 2.120 2.309 2.291 2.340 0.220 2 0 "[ . 1]" 1
489 1 40 ASP QB 1 41 TRP HD1 . . 2.190 2.686 2.455 3.030 0.840 6 4 "[ * *+ - 1]" 1
490 1 36 SER HA 1 42 TRP HA . . 2.680 3.357 3.319 3.408 0.728 8 10 [*****-*+**] 1
491 1 42 TRP HH2 1 55 ALA MB . . 2.460 3.032 3.021 3.044 0.584 6 10 [**-**+****] 1
492 1 43 LYS HA 1 43 LYS QB . . 2.100 2.331 2.313 2.336 0.236 3 0 "[ . 1]" 1
493 1 43 LYS QB 1 43 LYS QG . . 2.090 2.054 2.050 2.073 . 0 0 "[ . 1]" 1
494 1 43 LYS HD2 1 43 LYS QG . . 2.690 2.503 2.478 2.525 . 0 0 "[ . 1]" 1
495 1 31 LEU QB 1 46 VAL HB . . 3.500 4.546 4.402 4.995 1.495 10 10 [***-*****+] 1
496 1 46 VAL HA 1 46 VAL QG . . 1.890 2.099 2.064 2.138 0.248 4 0 "[ . 1]" 1
497 1 47 ASN HA 1 47 ASN QB . . 2.680 2.171 2.170 2.173 . 0 0 "[ . 1]" 1
498 1 48 ASP HA 1 48 ASP HB3 . . 2.610 2.926 2.610 2.997 0.387 2 0 "[ . 1]" 1
499 1 21 ARG QG 1 52 PHE QB . . 2.760 3.304 2.803 3.539 0.779 1 7 "[+****-* 1]" 1
500 1 52 PHE HA 1 52 PHE QB . . 2.190 2.441 2.414 2.473 0.283 10 0 "[ . 1]" 1
501 1 41 TRP HA 1 54 PRO HA . . 2.200 2.995 2.976 3.014 0.814 2 10 [*+*******-] 1
502 1 54 PRO HA 1 54 PRO QB . . 2.430 2.181 2.180 2.181 . 0 0 "[ . 1]" 1
503 1 54 PRO HA 1 58 VAL QG . . 2.430 5.460 5.423 5.543 3.113 5 10 [**-*+*****] 1
504 1 40 ASP HA 1 55 ALA MB . . 2.350 3.937 3.912 3.969 1.619 6 10 [-****+****] 1
505 1 56 ALA HA 1 56 ALA MB . . 2.200 2.128 2.127 2.128 . 0 0 "[ . 1]" 1
506 1 57 TYR HA 1 57 TYR QD . . 2.170 2.261 2.159 2.345 0.175 3 0 "[ . 1]" 1
507 1 11 ALA HA 1 58 VAL QG . . 2.100 2.556 2.499 2.620 0.520 4 1 "[ +. 1]" 1
508 1 55 ALA HA 1 58 VAL QG . . 2.250 2.429 2.397 2.491 0.241 5 0 "[ . 1]" 1
509 1 58 VAL HA 1 58 VAL QG . . 1.690 2.080 2.068 2.111 0.421 4 0 "[ . 1]" 1
510 1 59 LYS HA 1 59 LYS QB . . 2.460 2.530 2.506 2.540 0.080 1 0 "[ . 1]" 1
511 1 9 VAL QG 1 60 LYS HA . . 1.880 2.554 2.455 2.650 0.770 10 10 [********-+] 1
512 1 61 LEU HA 1 61 LEU QB . . 2.610 2.306 2.288 2.370 . 0 0 "[ . 1]" 1
513 1 1 MET QB 1 3 GLU QB . . 4.930 3.803 3.243 4.860 . 0 0 "[ . 1]" 1
514 1 11 ALA MB 1 25 MET QG . . 3.120 1.896 1.860 1.953 . 0 0 "[ . 1]" 1
515 1 11 ALA MB 1 27 LYS HA . . 3.330 2.281 2.157 2.407 . 0 0 "[ . 1]" 1
516 1 11 ALA MB 1 27 LYS QB . . 4.420 3.861 3.707 3.950 . 0 0 "[ . 1]" 1
517 1 13 TYR QB 1 27 LYS HA . . 6.000 5.468 5.402 5.490 . 0 0 "[ . 1]" 1
518 1 20 PRO HA 1 20 PRO QB . . 2.540 2.181 2.181 2.181 . 0 0 "[ . 1]" 1
519 1 22 GLU QB 1 23 VAL HA . . 4.290 4.070 4.063 4.086 . 0 0 "[ . 1]" 1
520 1 9 VAL QG 1 30 ILE MD . . 4.360 3.568 3.467 3.701 . 0 0 "[ . 1]" 1
521 1 30 ILE MG 1 31 LEU HG . . 4.430 4.368 4.289 4.647 0.217 10 0 "[ . 1]" 1
522 1 31 LEU HG 1 58 VAL QG . . 4.210 3.734 3.628 4.297 0.087 10 0 "[ . 1]" 1
523 1 41 TRP HE3 1 57 TYR QD . . 8.000 7.264 7.201 7.305 . 0 0 "[ . 1]" 1
524 1 44 VAL HA 1 44 VAL HB . . 2.530 2.400 2.395 2.407 . 0 0 "[ . 1]" 1
525 1 45 GLU HA 1 50 GLN QG . . 4.570 4.093 4.048 4.145 . 0 0 "[ . 1]" 1
526 1 31 LEU QB 1 46 VAL QG . . 4.020 2.090 2.008 2.300 . 0 0 "[ . 1]" 1
527 1 44 VAL QG 1 46 VAL QG . . 2.550 2.347 2.279 2.393 . 0 0 "[ . 1]" 1
528 1 46 VAL HB 1 50 GLN HA . . 6.090 6.125 6.091 6.161 0.071 6 0 "[ . 1]" 1
529 1 10 LEU QB 1 58 VAL HA . . 5.500 4.770 4.725 4.787 . 0 0 "[ . 1]" 1
530 1 10 LEU H 1 59 LYS O . . 2.200 1.889 1.854 1.914 . 0 0 "[ . 1]" 1
531 1 13 TYR H 1 57 TYR O . . 2.700 2.745 2.700 2.757 0.057 6 0 "[ . 1]" 1
532 1 15 TYR H 1 25 MET O . . 2.200 2.113 1.993 2.214 0.014 9 0 "[ . 1]" 1
533 1 19 SER H 1 22 GLU OE1 . . 2.400 1.972 1.767 2.430 0.030 9 0 "[ . 1]" 1
534 1 19 SER O 1 22 GLU H . . 2.200 2.373 2.342 2.410 0.210 6 0 "[ . 1]" 1
535 1 15 TYR O 1 25 MET H . . 2.200 2.245 2.227 2.272 0.072 6 0 "[ . 1]" 1
536 1 14 ASP OD1 1 27 LYS H . . 2.200 2.060 1.978 2.202 0.002 5 0 "[ . 1]" 1
537 1 32 THR H 1 45 GLU O . . 2.700 2.727 2.706 2.755 0.055 5 0 "[ . 1]" 1
538 1 7 GLU O 1 33 LEU H . . 2.200 2.099 1.850 2.234 0.034 10 0 "[ . 1]" 1
539 1 35 ASN OD1 1 37 THR H . . 2.200 2.283 2.279 2.286 0.086 9 0 "[ . 1]" 1
540 1 38 ASN OD1 1 41 TRP H . . 2.200 2.045 2.015 2.066 . 0 0 "[ . 1]" 1
541 1 44 VAL H 1 51 GLY O . . 2.700 2.841 2.820 2.858 0.158 8 0 "[ . 1]" 1
542 1 46 VAL O 1 49 ARG H . . 2.200 2.001 1.978 2.037 . 0 0 "[ . 1]" 1
543 1 21 ARG O 1 52 PHE H . . 2.200 2.361 2.348 2.380 0.180 6 0 "[ . 1]" 1
544 1 40 ASP O 1 55 ALA H . . 2.900 3.017 2.982 3.045 0.145 10 0 "[ . 1]" 1
545 1 56 ALA O 1 58 VAL H . . 2.400 2.508 2.480 2.518 0.118 6 0 "[ . 1]" 1
546 1 55 ALA O 1 57 TYR H . . 2.800 2.910 2.891 2.929 0.129 6 0 "[ . 1]" 1
547 1 23 VAL H 1 52 PHE O . . 2.200 2.223 2.200 2.253 0.053 8 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 2402.833
_Distance_constraint_stats_list.Viol_max 8.537
_Distance_constraint_stats_list.Viol_rms 2.1178
_Distance_constraint_stats_list.Viol_average_all_restraints 4.0047
_Distance_constraint_stats_list.Viol_average_violations_only 4.0047
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 LYS 115.138 8.537 7 10 [******+*-*]
1 20 PRO 47.401 4.769 6 10 [*****+*-**]
1 22 GLU 47.401 4.769 6 10 [*****+*-**]
1 33 LEU 81.220 4.904 6 10 [*****+**-*]
1 42 TRP 73.957 8.537 7 10 [****-*+***]
1 46 VAL 4.191 0.505 6 1 "[ .+ 1]"
1 47 ASN 4.191 0.505 6 1 "[ .+ 1]"
1 51 GLY 40.039 4.030 8 10 [*****-*+**]
1 53 VAL 33.514 3.372 10 10 [-********+]
1 54 PRO 33.514 3.372 10 10 [-********+]
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 46 VAL QG 1 47 ASN HD21 . . 3.380 3.799 3.748 3.885 0.505 6 1 "[ .+ 1]" 2
2 1 33 LEU HA 1 51 GLY H . . 3.430 7.434 7.406 7.460 4.030 8 10 [*****-*+**] 2
3 1 53 VAL H 1 54 PRO QB . . 2.820 6.171 6.158 6.192 3.372 10 10 [-********+] 2
4 1 6 LYS QG 1 33 LEU QD . . 2.380 6.498 5.314 7.284 4.904 6 10 [*****+**-*] 2
5 1 6 LYS QD 1 42 TRP QB . . 3.260 10.656 9.407 11.797 8.537 7 10 [****-*+***] 2
6 1 20 PRO QB 1 22 GLU HA . . 2.360 7.100 7.066 7.129 4.769 6 10 [*****+*-**] 2
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