NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644129 |
6por   |
30625 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6por
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 354
_Distance_constraint_stats_list.Viol_count 997
_Distance_constraint_stats_list.Viol_total 9896.691
_Distance_constraint_stats_list.Viol_max 2.449
_Distance_constraint_stats_list.Viol_rms 0.2434
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0699
_Distance_constraint_stats_list.Viol_average_violations_only 0.4963
_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 GLY 52.534 2.234 1 19 "[+-*************** **]"
1 2 GLY 121.405 2.449 15 19 [-***.*********+*****]
1 3 ASP 35.824 1.713 9 14 "[ - ** *+** *******2]"
1 4 GLY 18.857 0.993 7 10 "[ .*+ - ****** *]"
1 5 SER 6.400 1.079 7 3 "[ . + 1 . * -]"
1 6 ILE 26.653 1.684 10 17 "[ ***.**-*+* ********]"
1 7 ALA 40.300 2.145 13 20 [***-********+*******]
1 8 GLU 64.087 2.230 10 20 [*-*******+**********]
1 9 TYR 0.565 0.460 10 0 "[ . 1 . 2]"
1 10 PHE 38.769 2.190 4 12 "[ +** *****. -***]"
1 11 ASN 28.032 2.190 4 9 "[ +. * ***. -***]"
1 12 ARG 3.477 0.579 9 2 "[ . +1 - . 2]"
1 13 PRO 1.183 0.369 12 0 "[ . 1 . 2]"
1 14 MET 9.555 0.918 12 4 "[ * . * + . * 2]"
1 15 HIS 7.680 0.737 2 3 "[ + . * - . 2]"
1 16 ILE 56.947 1.935 8 15 "[****.**+**** *-* *2]"
1 17 HIS 19.685 1.402 16 11 "[** *.* *** * .+* *2]"
1 18 ASP 3.954 1.117 8 2 "[ . + 1 . -2]"
1 19 TRP 59.310 1.935 8 14 "[*** . *+***- *** **]"
1 20 GLN 24.064 1.774 10 11 "[* * . * +**- ** **]"
1 21 ILE 24.114 1.210 8 7 "[ *. *+ 1 *- ** 2]"
1 22 MET 10.458 0.594 16 5 "[ *. 1* - .+* 2]"
1 23 ASP 11.888 1.269 2 6 "[*+ . 1* * . * -]"
1 24 SER 11.677 1.799 4 6 "[ +.** * * . -]"
1 25 GLY 41.250 2.449 15 18 "[** *****-**** +*****]"
1 26 TYR 196.007 2.304 6 20 [*****+***-**********]
1 27 TYR 56.227 2.145 13 20 [************+**-****]
1 28 GLY 0.382 0.104 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY H1 1 2 GLY H . . 4.160 3.724 2.097 4.466 0.306 18 0 "[ . 1 . 2]" 1
2 1 1 GLY H1 1 8 GLU HA . . 4.910 5.076 4.197 5.904 0.994 1 6 "[+- .** 1 * * 2]" 1
3 1 1 GLY H1 1 8 GLU QB . . 3.060 3.066 2.080 4.055 0.995 1 5 "[+- * 1 ** 2]" 1
4 1 1 GLY H1 1 8 GLU QG . . 3.640 2.693 2.128 3.464 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY H1 1 25 GLY QA . . 3.630 3.805 2.430 5.220 1.590 17 8 "[** . * 1 * .-+ **]" 1
6 1 1 GLY H1 1 26 TYR H . . 4.730 4.117 3.187 5.488 0.758 1 2 "[+ . 1 - . 2]" 1
7 1 1 GLY H1 1 26 TYR QD . . 5.500 6.426 5.556 7.734 2.234 1 14 "[+** .*** *-** * * **]" 1
8 1 1 GLY H1 1 27 TYR QB . . 4.900 3.942 1.894 5.630 0.730 7 2 "[ . + 1 - 2]" 1
9 1 1 GLY QA 1 2 GLY H . . 2.900 2.330 2.079 3.076 0.176 4 0 "[ . 1 . 2]" 1
10 1 1 GLY QA 1 26 TYR H . . 3.930 3.982 2.308 5.625 1.695 9 6 "[ ** +1 *. -*]" 1
11 1 1 GLY QA 1 27 TYR QB . . 5.340 3.381 2.138 4.902 . 0 0 "[ . 1 . 2]" 1
12 1 2 GLY H 1 8 GLU QG . . 4.980 5.020 3.679 6.090 1.110 3 8 "[ + . * **- . ***2]" 1
13 1 2 GLY H 1 25 GLY H . . 5.500 5.285 3.747 6.710 1.210 10 6 "[ - .* + * **2]" 1
14 1 2 GLY H 1 26 TYR H . . 2.960 3.908 2.601 4.747 1.787 18 14 "[ ** .******* *.-*+*2]" 1
15 1 2 GLY H 1 26 TYR QB . . 5.500 4.858 3.619 6.231 0.731 2 2 "[ + .- 1 . 2]" 1
16 1 2 GLY H 1 26 TYR QD . . 4.840 5.823 4.456 7.144 2.304 6 15 "[ -* .+****** *.*****]" 1
17 1 2 GLY H 1 27 TYR H . . 5.500 5.918 4.496 7.340 1.840 18 11 "[ * .*** *** .-*+*2]" 1
18 1 2 GLY QA 1 3 ASP H . . 2.850 2.402 2.031 2.979 0.129 14 0 "[ . 1 . 2]" 1
19 1 2 GLY QA 1 3 ASP HB2 . . 5.500 3.965 3.597 4.259 . 0 0 "[ . 1 . 2]" 1
20 1 2 GLY QA 1 3 ASP QB . . 4.840 3.644 3.399 4.008 . 0 0 "[ . 1 . 2]" 1
21 1 2 GLY QA 1 3 ASP HB3 . . 5.500 4.284 3.930 4.884 . 0 0 "[ . 1 . 2]" 1
22 1 2 GLY QA 1 4 GLY H . . 5.350 5.436 4.421 5.991 0.641 6 2 "[ .+ 1 . -]" 1
23 1 2 GLY QA 1 24 SER HA . . 3.970 3.577 2.079 5.769 1.799 4 5 "[ +.** - * . 2]" 1
24 1 2 GLY QA 1 25 GLY H . . 3.090 3.468 1.859 5.539 2.449 15 10 "[ * *.** * * + *-*]" 1
25 1 2 GLY QA 1 26 TYR H . . 2.960 3.218 2.090 4.215 1.255 6 8 "[ * *.+* 1 * * - *]" 1
26 1 2 GLY QA 1 26 TYR QB . . 4.360 4.296 2.369 5.914 1.554 2 5 "[-+ .* 1 * * 2]" 1
27 1 2 GLY QA 1 26 TYR QE . . 5.500 5.951 4.580 7.577 2.077 6 11 "[ *.+* *1- **** **]" 1
28 1 3 ASP H 1 3 ASP HB2 . . 3.910 2.934 2.382 3.422 . 0 0 "[ . 1 . 2]" 1
29 1 3 ASP H 1 3 ASP QB . . 3.200 2.614 2.079 2.928 . 0 0 "[ . 1 . 2]" 1
30 1 3 ASP H 1 3 ASP HB3 . . 3.910 3.081 2.291 3.710 . 0 0 "[ . 1 . 2]" 1
31 1 3 ASP H 1 4 GLY H . . 5.470 4.078 3.266 4.697 . 0 0 "[ . 1 . 2]" 1
32 1 3 ASP H 1 26 TYR HA . . 5.500 5.836 4.843 7.101 1.601 4 8 "[ - +. 1* * .****2]" 1
33 1 3 ASP H 1 26 TYR QB . . 3.860 3.756 2.691 5.239 1.379 2 4 "[ + *. 1- . *2]" 1
34 1 3 ASP H 1 26 TYR QD . . 3.950 4.311 2.695 5.663 1.713 9 10 "[ ** *+-* *** *2]" 1
35 1 3 ASP HA 1 4 GLY H . . 2.880 2.189 2.018 2.350 . 0 0 "[ . 1 . 2]" 1
36 1 3 ASP HA 1 26 TYR H . . 5.500 4.838 3.331 5.824 0.324 10 0 "[ . 1 . 2]" 1
37 1 3 ASP HA 1 26 TYR QB . . 5.500 3.353 2.659 5.117 . 0 0 "[ . 1 . 2]" 1
38 1 3 ASP HA 1 26 TYR QD . . 3.950 3.722 2.542 5.524 1.574 16 2 "[ . 1 -+ 2]" 1
39 1 3 ASP QB 1 26 TYR QB . . 5.340 4.777 4.280 6.361 1.021 2 1 "[ + . 1 . 2]" 1
40 1 3 ASP QB 1 26 TYR QD . . 5.340 5.314 4.550 6.639 1.299 16 3 "[ . 1 -*+ 2]" 1
41 1 4 GLY H 1 5 SER H . . 5.500 4.353 4.153 4.487 . 0 0 "[ . 1 . 2]" 1
42 1 4 GLY H 1 26 TYR QB . . 3.210 2.810 2.377 3.654 0.444 18 0 "[ . 1 . 2]" 1
43 1 4 GLY H 1 26 TYR QD . . 4.170 3.791 2.045 4.661 0.491 20 0 "[ . 1 . 2]" 1
44 1 4 GLY H 1 26 TYR QE . . 5.500 5.549 3.360 6.440 0.940 20 7 "[ .* - *** * +]" 1
45 1 4 GLY QA 1 5 SER H . . 3.030 2.203 2.059 2.352 . 0 0 "[ . 1 . 2]" 1
46 1 4 GLY QA 1 6 ILE H . . 4.300 3.521 3.118 3.777 . 0 0 "[ . 1 . 2]" 1
47 1 4 GLY QA 1 6 ILE MD . . 5.500 5.155 3.799 5.631 0.131 1 0 "[ . 1 . 2]" 1
48 1 4 GLY QA 1 6 ILE QG . . 5.500 4.833 3.958 5.646 0.146 18 0 "[ . 1 . 2]" 1
49 1 4 GLY QA 1 26 TYR QB . . 4.970 2.914 2.450 3.581 . 0 0 "[ . 1 . 2]" 1
50 1 4 GLY QA 1 26 TYR QD . . 4.330 4.580 3.865 5.323 0.993 7 4 "[ . + 1 * . * -]" 1
51 1 4 GLY QA 1 27 TYR H . . 4.970 3.460 2.846 4.069 . 0 0 "[ . 1 . 2]" 1
52 1 4 GLY QA 1 28 GLY H . . 4.990 3.909 3.517 4.429 . 0 0 "[ . 1 . 2]" 1
53 1 5 SER H 1 5 SER HB2 . . 3.660 3.042 2.349 4.116 0.456 20 0 "[ . 1 . 2]" 1
54 1 5 SER H 1 5 SER HB3 . . 3.660 3.363 2.404 3.922 0.262 8 0 "[ . 1 . 2]" 1
55 1 5 SER H 1 6 ILE H . . 2.910 2.124 1.753 2.702 . 0 0 "[ . 1 . 2]" 1
56 1 5 SER H 1 6 ILE QG . . 4.730 3.550 3.047 4.357 . 0 0 "[ . 1 . 2]" 1
57 1 5 SER H 1 6 ILE MG . . 5.500 5.447 5.139 5.814 0.314 7 0 "[ . 1 . 2]" 1
58 1 5 SER H 1 26 TYR QB . . 4.780 3.532 2.745 4.750 . 0 0 "[ . 1 . 2]" 1
59 1 5 SER H 1 27 TYR H . . 5.390 3.894 3.181 4.825 . 0 0 "[ . 1 . 2]" 1
60 1 5 SER HA 1 26 TYR QD . . 4.590 3.770 2.701 5.669 1.079 7 2 "[ . + 1 . - 2]" 1
61 1 5 SER QB 1 6 ILE H . . 3.950 3.205 2.406 3.950 0.000 9 0 "[ . 1 . 2]" 1
62 1 5 SER QB 1 6 ILE MD . . 5.340 4.656 3.857 5.862 0.522 20 1 "[ . 1 . +]" 1
63 1 5 SER QB 1 6 ILE QG . . 5.340 3.435 2.636 4.901 . 0 0 "[ . 1 . 2]" 1
64 1 5 SER HB2 1 6 ILE QG . . 5.500 3.895 2.776 5.231 . 0 0 "[ . 1 . 2]" 1
65 1 5 SER HB3 1 6 ILE QG . . 5.500 4.249 2.660 5.914 0.414 18 0 "[ . 1 . 2]" 1
66 1 6 ILE H 1 6 ILE HB . . 3.170 2.551 2.384 2.814 . 0 0 "[ . 1 . 2]" 1
67 1 6 ILE H 1 6 ILE MD . . 4.420 3.503 2.018 3.844 . 0 0 "[ . 1 . 2]" 1
68 1 6 ILE H 1 6 ILE QG . . 3.460 2.271 1.914 3.095 . 0 0 "[ . 1 . 2]" 1
69 1 6 ILE H 1 6 ILE MG . . 4.070 3.779 3.724 3.849 . 0 0 "[ . 1 . 2]" 1
70 1 6 ILE H 1 26 TYR HA . . 5.500 4.618 4.027 4.983 . 0 0 "[ . 1 . 2]" 1
71 1 6 ILE H 1 26 TYR QB . . 4.190 3.575 2.735 4.646 0.456 10 0 "[ . 1 . 2]" 1
72 1 6 ILE H 1 27 TYR H . . 3.360 3.038 2.801 3.418 0.058 15 0 "[ . 1 . 2]" 1
73 1 6 ILE HA 1 6 ILE MD . . 4.450 3.922 3.546 4.019 . 0 0 "[ . 1 . 2]" 1
74 1 6 ILE HA 1 6 ILE QG . . 3.650 2.595 2.354 2.736 . 0 0 "[ . 1 . 2]" 1
75 1 6 ILE HA 1 6 ILE MG . . 3.150 2.300 2.141 2.396 . 0 0 "[ . 1 . 2]" 1
76 1 6 ILE HA 1 7 ALA H . . 2.690 2.204 2.101 2.403 . 0 0 "[ . 1 . 2]" 1
77 1 6 ILE HA 1 7 ALA MB . . 4.190 3.991 3.866 4.150 . 0 0 "[ . 1 . 2]" 1
78 1 6 ILE HA 1 26 TYR QD . . 5.270 4.583 3.598 6.050 0.780 2 1 "[ + . 1 . 2]" 1
79 1 6 ILE HA 1 27 TYR QE . . 5.500 5.108 4.822 5.402 . 0 0 "[ . 1 . 2]" 1
80 1 6 ILE HB 1 6 ILE MD . . 3.240 2.330 2.193 2.487 . 0 0 "[ . 1 . 2]" 1
81 1 6 ILE HB 1 7 ALA H . . 4.660 4.139 3.859 4.379 . 0 0 "[ . 1 . 2]" 1
82 1 6 ILE HB 1 7 ALA MB . . 5.110 5.340 5.085 5.550 0.440 3 0 "[ . 1 . 2]" 1
83 1 6 ILE HB 1 27 TYR H . . 4.190 3.177 2.838 3.518 . 0 0 "[ . 1 . 2]" 1
84 1 6 ILE HB 1 27 TYR QD . . 4.220 3.157 2.652 3.602 . 0 0 "[ . 1 . 2]" 1
85 1 6 ILE HB 1 27 TYR QE . . 4.240 3.364 2.990 3.775 . 0 0 "[ . 1 . 2]" 1
86 1 6 ILE MD 1 6 ILE MG . . 2.830 2.118 1.990 3.124 0.294 18 0 "[ . 1 . 2]" 1
87 1 6 ILE MD 1 7 ALA H . . 5.400 5.244 4.900 5.540 0.140 3 0 "[ . 1 . 2]" 1
88 1 6 ILE MD 1 27 TYR QD . . 4.690 3.651 2.862 4.113 . 0 0 "[ . 1 . 2]" 1
89 1 6 ILE MD 1 27 TYR QE . . 3.780 3.325 2.509 4.140 0.360 9 0 "[ . 1 . 2]" 1
90 1 6 ILE MD 1 28 GLY HA2 . . 4.370 2.483 2.051 3.403 . 0 0 "[ . 1 . 2]" 1
91 1 6 ILE MD 1 28 GLY QA . . 3.680 2.443 2.032 3.292 . 0 0 "[ . 1 . 2]" 1
92 1 6 ILE MD 1 28 GLY HA3 . . 4.370 3.751 2.595 4.436 0.066 1 0 "[ . 1 . 2]" 1
93 1 6 ILE QG 1 6 ILE MG . . 3.230 2.298 2.075 2.460 . 0 0 "[ . 1 . 2]" 1
94 1 6 ILE QG 1 7 ALA H . . 5.330 4.380 3.990 4.658 . 0 0 "[ . 1 . 2]" 1
95 1 6 ILE QG 1 26 TYR QB . . 4.630 5.370 4.799 6.314 1.684 10 16 "[ **.**-*+* ********]" 1
96 1 6 ILE QG 1 27 TYR QE . . 4.980 4.667 4.015 5.125 0.145 9 0 "[ . 1 . 2]" 1
97 1 6 ILE QG 1 28 GLY HA2 . . 4.890 3.266 2.345 4.334 . 0 0 "[ . 1 . 2]" 1
98 1 6 ILE QG 1 28 GLY QA . . 4.020 3.114 2.325 4.023 0.003 18 0 "[ . 1 . 2]" 1
99 1 6 ILE QG 1 28 GLY HA3 . . 4.890 4.244 2.741 4.994 0.104 7 0 "[ . 1 . 2]" 1
100 1 6 ILE MG 1 7 ALA H . . 3.210 2.686 2.232 3.234 0.024 3 0 "[ . 1 . 2]" 1
101 1 6 ILE MG 1 7 ALA HA . . 4.380 4.255 4.037 4.477 0.097 3 0 "[ . 1 . 2]" 1
102 1 6 ILE MG 1 7 ALA MB . . 3.690 3.643 3.215 4.098 0.408 3 0 "[ . 1 . 2]" 1
103 1 6 ILE MG 1 10 PHE QB . . 5.340 3.379 2.317 4.476 . 0 0 "[ . 1 . 2]" 1
104 1 6 ILE MG 1 10 PHE QD . . 5.500 3.645 2.231 4.788 . 0 0 "[ . 1 . 2]" 1
105 1 6 ILE MG 1 27 TYR H . . 4.960 4.242 3.956 4.554 . 0 0 "[ . 1 . 2]" 1
106 1 6 ILE MG 1 27 TYR QD . . 4.030 3.421 2.956 3.816 . 0 0 "[ . 1 . 2]" 1
107 1 6 ILE MG 1 27 TYR QE . . 3.100 2.377 2.073 2.645 . 0 0 "[ . 1 . 2]" 1
108 1 7 ALA H 1 7 ALA MB . . 2.800 2.188 2.086 2.293 . 0 0 "[ . 1 . 2]" 1
109 1 7 ALA H 1 27 TYR QE . . 3.740 4.819 4.327 5.885 2.145 13 20 [***-********+*******] 1
110 1 7 ALA HA 1 8 GLU H . . 2.700 2.151 2.040 2.228 . 0 0 "[ . 1 . 2]" 1
111 1 7 ALA HA 1 9 TYR H . . 5.500 3.920 3.542 4.583 . 0 0 "[ . 1 . 2]" 1
112 1 7 ALA HA 1 10 PHE QB . . 5.500 4.771 4.271 5.386 . 0 0 "[ . 1 . 2]" 1
113 1 7 ALA HA 1 26 TYR HA . . 3.550 2.730 2.183 3.989 0.439 10 0 "[ . 1 . 2]" 1
114 1 7 ALA HA 1 26 TYR QB . . 4.930 4.038 2.535 5.840 0.910 10 1 "[ . + . 2]" 1
115 1 7 ALA HA 1 27 TYR H . . 5.500 4.128 3.789 4.643 . 0 0 "[ . 1 . 2]" 1
116 1 7 ALA HA 1 27 TYR QD . . 4.990 4.383 3.797 4.985 . 0 0 "[ . 1 . 2]" 1
117 1 7 ALA MB 1 8 GLU H . . 3.520 3.218 3.027 3.422 . 0 0 "[ . 1 . 2]" 1
118 1 7 ALA MB 1 9 TYR H . . 4.170 3.112 2.493 4.215 0.045 13 0 "[ . 1 . 2]" 1
119 1 7 ALA MB 1 9 TYR QB . . 5.340 4.471 3.923 5.099 . 0 0 "[ . 1 . 2]" 1
120 1 7 ALA MB 1 9 TYR QD . . 4.750 3.256 2.440 3.858 . 0 0 "[ . 1 . 2]" 1
121 1 7 ALA MB 1 9 TYR QE . . 5.270 2.877 2.211 3.356 . 0 0 "[ . 1 . 2]" 1
122 1 7 ALA MB 1 10 PHE H . . 4.480 3.108 2.440 3.794 . 0 0 "[ . 1 . 2]" 1
123 1 7 ALA MB 1 10 PHE QB . . 5.340 2.614 2.011 3.880 . 0 0 "[ . 1 . 2]" 1
124 1 7 ALA MB 1 10 PHE QD . . 4.450 3.959 2.484 5.331 0.881 19 1 "[ . 1 . +2]" 1
125 1 7 ALA MB 1 10 PHE QE . . 5.500 5.665 4.444 7.032 1.532 19 5 "[ *** 1- . +2]" 1
126 1 7 ALA MB 1 26 TYR QD . . 4.790 3.697 3.044 5.272 0.482 10 0 "[ . 1 . 2]" 1
127 1 7 ALA MB 1 27 TYR QE . . 5.040 4.856 4.469 5.994 0.954 13 1 "[ . 1 + . 2]" 1
128 1 8 GLU H 1 8 GLU QB . . 3.240 2.191 1.973 2.473 . 0 0 "[ . 1 . 2]" 1
129 1 8 GLU H 1 8 GLU QG . . 3.730 3.437 2.266 4.031 0.301 3 0 "[ . 1 . 2]" 1
130 1 8 GLU H 1 9 TYR H . . 3.590 2.769 2.525 3.152 . 0 0 "[ . 1 . 2]" 1
131 1 8 GLU H 1 26 TYR HA . . 3.200 2.538 2.148 3.671 0.471 10 0 "[ . 1 . 2]" 1
132 1 8 GLU H 1 26 TYR QB . . 5.500 4.478 3.424 5.372 . 0 0 "[ . 1 . 2]" 1
133 1 8 GLU H 1 26 TYR QD . . 4.710 4.216 3.563 5.184 0.474 14 0 "[ . 1 . 2]" 1
134 1 8 GLU H 1 27 TYR H . . 5.500 4.058 3.843 4.473 . 0 0 "[ . 1 . 2]" 1
135 1 8 GLU H 1 27 TYR QD . . 5.500 3.504 3.084 4.150 . 0 0 "[ . 1 . 2]" 1
136 1 8 GLU H 1 27 TYR QE . . 4.950 4.563 3.983 5.634 0.684 13 1 "[ . 1 + . 2]" 1
137 1 8 GLU HA 1 8 GLU QG . . 3.390 2.322 2.149 2.596 . 0 0 "[ . 1 . 2]" 1
138 1 8 GLU HA 1 10 PHE H . . 4.780 3.842 3.304 4.221 . 0 0 "[ . 1 . 2]" 1
139 1 8 GLU HA 1 27 TYR QD . . 3.330 2.480 2.138 3.440 0.110 9 0 "[ . 1 . 2]" 1
140 1 8 GLU HA 1 27 TYR QE . . 3.350 2.683 2.083 4.028 0.678 7 1 "[ . + 1 . 2]" 1
141 1 8 GLU QB 1 9 TYR H . . 3.470 2.893 2.232 3.530 0.060 17 0 "[ . 1 . 2]" 1
142 1 8 GLU QB 1 9 TYR QB . . 5.340 4.042 3.591 4.531 . 0 0 "[ . 1 . 2]" 1
143 1 8 GLU QB 1 25 GLY H . . 5.240 5.118 4.258 6.763 1.523 9 4 "[* -* +1 . 2]" 1
144 1 8 GLU QB 1 25 GLY QA . . 3.930 3.070 2.054 4.292 0.362 9 0 "[ . 1 . 2]" 1
145 1 8 GLU QB 1 26 TYR QD . . 5.500 5.209 4.513 6.394 0.894 14 3 "[ *. -1 +. 2]" 1
146 1 8 GLU QB 1 27 TYR QB . . 5.310 3.797 2.879 5.072 . 0 0 "[ . 1 . 2]" 1
147 1 8 GLU QB 1 27 TYR QD . . 5.400 3.274 2.275 4.337 . 0 0 "[ . 1 . 2]" 1
148 1 8 GLU QB 1 27 TYR QE . . 5.500 4.512 3.773 5.634 0.134 7 0 "[ . 1 . 2]" 1
149 1 8 GLU QG 1 9 TYR H . . 5.500 4.138 3.367 4.563 . 0 0 "[ . 1 . 2]" 1
150 1 8 GLU QG 1 25 GLY QA . . 4.040 4.340 3.472 5.169 1.129 19 8 "[ * . -1*** . * +*]" 1
151 1 8 GLU QG 1 26 TYR H . . 5.500 4.786 3.646 5.458 . 0 0 "[ . 1 . 2]" 1
152 1 8 GLU QG 1 26 TYR HA . . 3.740 4.204 2.786 5.970 2.230 10 11 "[ * . ** +*** * -**2]" 1
153 1 8 GLU QG 1 27 TYR H . . 4.720 4.473 3.178 5.719 0.999 7 5 "[ * . + *- . * 2]" 1
154 1 8 GLU QG 1 27 TYR QB . . 3.690 2.982 2.136 4.160 0.470 3 0 "[ . 1 . 2]" 1
155 1 8 GLU QG 1 27 TYR QD . . 3.370 2.902 2.126 4.573 1.203 7 2 "[ . + 1 - 2]" 1
156 1 8 GLU QG 1 27 TYR QE . . 4.630 3.980 3.081 5.781 1.151 7 2 "[ . + 1 - 2]" 1
157 1 9 TYR H 1 9 TYR QB . . 3.300 2.715 2.195 3.103 . 0 0 "[ . 1 . 2]" 1
158 1 9 TYR H 1 9 TYR QD . . 4.010 2.505 1.955 2.968 . 0 0 "[ . 1 . 2]" 1
159 1 9 TYR HA 1 9 TYR QD . . 4.020 3.731 3.603 3.795 . 0 0 "[ . 1 . 2]" 1
160 1 9 TYR QD 1 10 PHE HA . . 4.420 3.668 2.941 4.880 0.460 10 0 "[ . 1 . 2]" 1
161 1 10 PHE H 1 10 PHE QB . . 2.950 2.207 2.072 2.427 . 0 0 "[ . 1 . 2]" 1
162 1 10 PHE H 1 10 PHE QD . . 4.390 4.022 2.620 4.274 . 0 0 "[ . 1 . 2]" 1
163 1 10 PHE H 1 11 ASN H . . 3.770 3.108 2.589 4.645 0.875 20 2 "[ . 1 . - +]" 1
164 1 10 PHE HA 1 10 PHE QD . . 3.280 2.661 2.154 3.746 0.466 3 0 "[ . 1 . 2]" 1
165 1 10 PHE QB 1 11 ASN H . . 3.700 2.874 2.382 3.781 0.081 3 0 "[ . 1 . 2]" 1
166 1 10 PHE QB 1 27 TYR QE . . 5.340 3.964 2.633 6.343 1.003 13 1 "[ . 1 + . 2]" 1
167 1 10 PHE QD 1 11 ASN H . . 5.380 3.502 2.929 4.430 . 0 0 "[ . 1 . 2]" 1
168 1 10 PHE QD 1 11 ASN HA . . 4.930 4.340 2.991 4.874 . 0 0 "[ . 1 . 2]" 1
169 1 10 PHE QD 1 11 ASN QD . . 4.500 3.937 2.660 5.928 1.428 4 6 "[ +. 1 * . -***]" 1
170 1 10 PHE QE 1 11 ASN HA . . 5.500 5.135 4.155 6.140 0.640 10 1 "[ . + . 2]" 1
171 1 10 PHE QE 1 11 ASN QD . . 3.860 3.873 2.449 6.050 2.190 4 7 "[ +. 1 **. *-**]" 1
172 1 10 PHE HZ 1 11 ASN QD . . 5.090 4.975 2.830 6.986 1.896 14 7 "[ *. 1 *-+. * **]" 1
173 1 11 ASN H 1 11 ASN HB2 . . 3.940 2.762 2.029 3.844 . 0 0 "[ . 1 . 2]" 1
174 1 11 ASN H 1 11 ASN QB . . 3.450 2.517 2.006 2.995 . 0 0 "[ . 1 . 2]" 1
175 1 11 ASN H 1 11 ASN HB3 . . 3.940 3.347 2.498 3.835 . 0 0 "[ . 1 . 2]" 1
176 1 11 ASN H 1 12 ARG H . . 3.510 2.697 1.964 3.874 0.364 4 0 "[ . 1 . 2]" 1
177 1 11 ASN QB 1 12 ARG H . . 4.200 3.386 2.088 4.018 . 0 0 "[ . 1 . 2]" 1
178 1 11 ASN HB2 1 12 ARG H . . 4.990 3.858 2.133 4.510 . 0 0 "[ . 1 . 2]" 1
179 1 11 ASN HB3 1 12 ARG H . . 4.990 3.928 2.602 4.567 . 0 0 "[ . 1 . 2]" 1
180 1 12 ARG H 1 12 ARG QB . . 3.590 2.903 2.356 3.505 . 0 0 "[ . 1 . 2]" 1
181 1 12 ARG H 1 12 ARG QD . . 4.880 4.231 2.905 5.234 0.354 5 0 "[ . 1 . 2]" 1
182 1 12 ARG H 1 12 ARG QG . . 3.640 2.870 1.956 4.088 0.448 1 0 "[ . 1 . 2]" 1
183 1 12 ARG H 1 13 PRO HD2 . . 5.500 4.861 4.564 5.299 . 0 0 "[ . 1 . 2]" 1
184 1 12 ARG H 1 13 PRO QD . . 4.660 4.301 3.828 4.483 . 0 0 "[ . 1 . 2]" 1
185 1 12 ARG H 1 13 PRO HD3 . . 5.500 4.831 4.094 5.249 . 0 0 "[ . 1 . 2]" 1
186 1 12 ARG HA 1 12 ARG HE . . 5.500 4.750 2.997 6.079 0.579 9 2 "[ . +1 - . 2]" 1
187 1 12 ARG HA 1 13 PRO HD2 . . 3.960 2.463 2.142 3.256 . 0 0 "[ . 1 . 2]" 1
188 1 12 ARG HA 1 13 PRO QD . . 3.340 2.168 2.029 2.351 . 0 0 "[ . 1 . 2]" 1
189 1 12 ARG HA 1 13 PRO HD3 . . 3.960 2.467 2.168 2.937 . 0 0 "[ . 1 . 2]" 1
190 1 12 ARG QB 1 12 ARG QD . . 3.170 2.427 2.092 2.963 . 0 0 "[ . 1 . 2]" 1
191 1 12 ARG QB 1 12 ARG HE . . 4.550 2.912 2.154 4.369 . 0 0 "[ . 1 . 2]" 1
192 1 12 ARG QB 1 13 PRO QD . . 3.200 2.240 1.964 2.508 . 0 0 "[ . 1 . 2]" 1
193 1 12 ARG HB2 1 12 ARG QD . . 3.660 2.803 2.244 3.589 . 0 0 "[ . 1 . 2]" 1
194 1 12 ARG HB2 1 13 PRO HD2 . . 4.820 3.342 2.091 4.109 . 0 0 "[ . 1 . 2]" 1
195 1 12 ARG HB2 1 13 PRO HD3 . . 4.820 4.454 3.613 4.983 0.163 10 0 "[ . 1 . 2]" 1
196 1 12 ARG HB3 1 12 ARG QD . . 3.660 2.833 2.293 3.368 . 0 0 "[ . 1 . 2]" 1
197 1 12 ARG HB3 1 13 PRO HD2 . . 4.820 2.634 2.076 3.736 . 0 0 "[ . 1 . 2]" 1
198 1 12 ARG HB3 1 13 PRO HD3 . . 4.820 3.879 2.513 4.688 . 0 0 "[ . 1 . 2]" 1
199 1 12 ARG HE 1 12 ARG QG . . 3.720 2.663 2.277 3.464 . 0 0 "[ . 1 . 2]" 1
200 1 12 ARG QG 1 13 PRO QD . . 4.540 3.562 2.249 4.201 . 0 0 "[ . 1 . 2]" 1
201 1 13 PRO HA 1 14 MET H . . 2.920 2.306 2.104 2.566 . 0 0 "[ . 1 . 2]" 1
202 1 13 PRO QB 1 14 MET H . . 3.380 2.682 2.319 3.087 . 0 0 "[ . 1 . 2]" 1
203 1 13 PRO QB 1 15 HIS H . . 5.290 3.826 2.236 5.659 0.369 12 0 "[ . 1 . 2]" 1
204 1 14 MET H 1 14 MET QB . . 3.110 2.699 2.191 3.483 0.373 16 0 "[ . 1 . 2]" 1
205 1 14 MET H 1 14 MET QG . . 3.550 2.734 2.037 3.692 0.142 13 0 "[ . 1 . 2]" 1
206 1 14 MET H 1 15 HIS H . . 4.040 3.447 2.213 4.541 0.501 12 1 "[ . 1 + . 2]" 1
207 1 14 MET H 1 15 HIS HA . . 5.040 4.857 3.973 5.777 0.737 2 3 "[ + . - * . 2]" 1
208 1 14 MET HA 1 15 HIS H . . 3.360 2.574 2.075 3.543 0.183 7 0 "[ . 1 . 2]" 1
209 1 14 MET HA 1 16 ILE H . . 5.500 4.089 3.136 5.746 0.246 5 0 "[ . 1 . 2]" 1
210 1 14 MET QB 1 15 HIS H . . 4.030 3.473 1.784 3.978 . 0 0 "[ . 1 . 2]" 1
211 1 14 MET QB 1 16 ILE H . . 4.610 3.781 2.672 4.773 0.163 12 0 "[ . 1 . 2]" 1
212 1 14 MET QB 1 16 ILE MD . . 5.500 3.084 2.165 4.586 . 0 0 "[ . 1 . 2]" 1
213 1 14 MET QB 1 16 ILE MG . . 5.330 4.497 2.190 6.248 0.918 12 3 "[ . * + . - 2]" 1
214 1 15 HIS H 1 15 HIS HB2 . . 4.110 3.106 2.207 4.101 . 0 0 "[ . 1 . 2]" 1
215 1 15 HIS H 1 15 HIS QB . . 3.340 2.636 2.186 3.411 0.071 12 0 "[ . 1 . 2]" 1
216 1 15 HIS H 1 15 HIS HB3 . . 4.110 3.268 2.296 4.051 . 0 0 "[ . 1 . 2]" 1
217 1 15 HIS H 1 15 HIS HD2 . . 5.500 3.601 2.162 5.038 . 0 0 "[ . 1 . 2]" 1
218 1 15 HIS H 1 16 ILE H . . 3.740 3.116 2.133 3.814 0.074 16 0 "[ . 1 . 2]" 1
219 1 15 HIS HA 1 15 HIS HD2 . . 5.140 3.841 2.196 4.918 . 0 0 "[ . 1 . 2]" 1
220 1 15 HIS HA 1 16 ILE H . . 3.050 2.858 2.268 3.571 0.521 12 1 "[ . 1 + . 2]" 1
221 1 15 HIS QB 1 16 ILE H . . 4.470 3.814 3.441 4.017 . 0 0 "[ . 1 . 2]" 1
222 1 16 ILE H 1 16 ILE MD . . 4.180 2.586 1.757 4.026 . 0 0 "[ . 1 . 2]" 1
223 1 16 ILE H 1 16 ILE HG12 . . 4.050 3.371 1.996 4.079 0.029 6 0 "[ . 1 . 2]" 1
224 1 16 ILE H 1 16 ILE QG . . 3.460 2.427 1.973 3.388 . 0 0 "[ . 1 . 2]" 1
225 1 16 ILE H 1 16 ILE HG13 . . 4.050 2.783 2.032 4.314 0.264 10 0 "[ . 1 . 2]" 1
226 1 16 ILE H 1 16 ILE MG . . 3.990 3.023 2.024 3.488 . 0 0 "[ . 1 . 2]" 1
227 1 16 ILE H 1 17 HIS H . . 4.820 4.488 4.341 4.677 . 0 0 "[ . 1 . 2]" 1
228 1 16 ILE H 1 19 TRP QB . . 4.340 3.875 2.582 4.977 0.637 12 3 "[ . - 1 + * 2]" 1
229 1 16 ILE H 1 19 TRP HD1 . . 5.500 5.296 4.248 6.646 1.146 12 4 "[ . * + .-* 2]" 1
230 1 16 ILE HA 1 16 ILE MG . . 3.180 2.196 2.066 2.416 . 0 0 "[ . 1 . 2]" 1
231 1 16 ILE HA 1 17 HIS H . . 2.930 2.350 2.107 2.670 . 0 0 "[ . 1 . 2]" 1
232 1 16 ILE HA 1 18 ASP H . . 5.500 4.261 3.814 4.580 . 0 0 "[ . 1 . 2]" 1
233 1 16 ILE HA 1 19 TRP HD1 . . 5.500 5.643 4.814 6.819 1.319 10 5 "[ * . *+ - . * 2]" 1
234 1 16 ILE HB 1 16 ILE MD . . 3.240 2.508 2.259 3.271 0.031 10 0 "[ . 1 . 2]" 1
235 1 16 ILE HB 1 17 HIS H . . 3.650 2.502 1.960 2.879 . 0 0 "[ . 1 . 2]" 1
236 1 16 ILE HB 1 17 HIS QB . . 5.410 4.486 3.966 5.045 . 0 0 "[ . 1 . 2]" 1
237 1 16 ILE HB 1 17 HIS HD2 . . 5.500 4.553 2.874 6.460 0.960 17 3 "[ .* 1 .-+ 2]" 1
238 1 16 ILE HB 1 19 TRP QB . . 5.500 5.567 4.562 7.435 1.935 8 6 "[ * . + 1- ** *2]" 1
239 1 16 ILE HB 1 19 TRP HD1 . . 5.500 5.934 5.400 6.745 1.245 16 7 "[ * . ****- .+ 2]" 1
240 1 16 ILE MD 1 17 HIS H . . 4.350 3.948 3.004 4.967 0.617 12 1 "[ . 1 + . 2]" 1
241 1 16 ILE MD 1 17 HIS QB . . 5.500 5.133 4.216 6.389 0.889 12 2 "[- . 1 + . 2]" 1
242 1 16 ILE MD 1 17 HIS HD2 . . 5.500 5.403 3.280 6.562 1.062 4 8 "[ * +.* *- * . * *2]" 1
243 1 16 ILE MD 1 18 ASP H . . 4.770 2.794 1.799 4.761 . 0 0 "[ . 1 . 2]" 1
244 1 16 ILE MD 1 19 TRP H . . 4.670 3.537 2.215 6.347 1.677 12 1 "[ . 1 + . 2]" 1
245 1 16 ILE MD 1 19 TRP QB . . 4.180 3.389 2.132 4.902 0.722 7 1 "[ . + 1 . 2]" 1
246 1 16 ILE MD 1 19 TRP HD1 . . 5.500 4.751 3.665 6.378 0.878 12 2 "[ . - 1 + . 2]" 1
247 1 16 ILE QG 1 17 HIS H . . 5.340 4.104 3.288 4.591 . 0 0 "[ . 1 . 2]" 1
248 1 16 ILE MG 1 17 HIS H . . 3.900 3.392 2.837 3.991 0.091 10 0 "[ . 1 . 2]" 1
249 1 16 ILE MG 1 17 HIS QB . . 5.500 5.012 4.506 5.595 0.095 9 0 "[ . 1 . 2]" 1
250 1 16 ILE MG 1 17 HIS HD2 . . 5.500 5.007 3.425 6.902 1.402 16 3 "[ . - 1 .+* 2]" 1
251 1 17 HIS H 1 17 HIS QB . . 3.210 2.372 2.108 2.608 . 0 0 "[ . 1 . 2]" 1
252 1 17 HIS H 1 17 HIS HD2 . . 4.890 3.058 2.165 4.627 . 0 0 "[ . 1 . 2]" 1
253 1 17 HIS H 1 18 ASP H . . 3.480 2.853 2.566 3.203 . 0 0 "[ . 1 . 2]" 1
254 1 17 HIS HA 1 17 HIS HD2 . . 4.670 4.157 2.454 4.794 0.124 2 0 "[ . 1 . 2]" 1
255 1 17 HIS QB 1 18 ASP H . . 3.930 3.565 2.789 4.009 0.079 20 0 "[ . 1 . 2]" 1
256 1 17 HIS QB 1 19 TRP H . . 4.880 4.837 4.555 5.715 0.835 8 1 "[ . + 1 . 2]" 1
257 1 18 ASP H 1 18 ASP HA . . 2.930 2.866 2.753 3.011 0.081 4 0 "[ . 1 . 2]" 1
258 1 18 ASP H 1 18 ASP HB2 . . 3.770 2.715 2.247 3.599 . 0 0 "[ . 1 . 2]" 1
259 1 18 ASP H 1 18 ASP QB . . 3.290 2.476 2.223 2.701 . 0 0 "[ . 1 . 2]" 1
260 1 18 ASP H 1 18 ASP HB3 . . 3.770 3.293 2.527 3.650 . 0 0 "[ . 1 . 2]" 1
261 1 18 ASP H 1 19 TRP H . . 3.630 3.018 2.068 4.269 0.639 19 1 "[ . 1 . +2]" 1
262 1 18 ASP HA 1 19 TRP HD1 . . 5.500 4.471 3.833 5.088 . 0 0 "[ . 1 . 2]" 1
263 1 18 ASP QB 1 19 TRP H . . 4.260 3.530 3.095 4.054 . 0 0 "[ . 1 . 2]" 1
264 1 18 ASP QB 1 21 ILE MD . . 4.430 3.778 2.262 5.547 1.117 8 1 "[ . + 1 . 2]" 1
265 1 19 TRP H 1 19 TRP QB . . 2.960 2.476 2.227 3.232 0.272 8 0 "[ . 1 . 2]" 1
266 1 19 TRP H 1 19 TRP HD1 . . 3.830 2.360 1.919 3.023 . 0 0 "[ . 1 . 2]" 1
267 1 19 TRP H 1 19 TRP HE3 . . 5.500 5.529 5.057 5.768 0.268 17 0 "[ . 1 . 2]" 1
268 1 19 TRP H 1 21 ILE MD . . 5.500 4.318 2.658 5.715 0.215 9 0 "[ . 1 . 2]" 1
269 1 19 TRP HA 1 19 TRP HD1 . . 4.040 4.250 4.007 4.427 0.387 11 0 "[ . 1 . 2]" 1
270 1 19 TRP HA 1 19 TRP HE3 . . 4.890 4.611 4.303 5.053 0.163 10 0 "[ . 1 . 2]" 1
271 1 19 TRP QB 1 19 TRP HD1 . . 3.310 2.834 2.624 3.280 . 0 0 "[ . 1 . 2]" 1
272 1 19 TRP QB 1 19 TRP HE3 . . 3.270 2.517 2.377 2.647 . 0 0 "[ . 1 . 2]" 1
273 1 19 TRP QB 1 20 GLN QB . . 5.500 5.015 3.855 5.346 . 0 0 "[ . 1 . 2]" 1
274 1 19 TRP QB 1 20 GLN QG . . 5.340 3.924 2.955 4.549 . 0 0 "[ . 1 . 2]" 1
275 1 19 TRP HD1 1 20 GLN HA . . 5.500 5.731 4.324 6.464 0.964 11 6 "[- * . 1+* . **]" 1
276 1 19 TRP HD1 1 20 GLN QB . . 5.500 4.519 2.607 5.721 0.221 19 0 "[ . 1 . 2]" 1
277 1 19 TRP HD1 1 20 GLN QG . . 5.340 3.861 3.072 4.722 . 0 0 "[ . 1 . 2]" 1
278 1 19 TRP HD1 1 21 ILE MD . . 5.500 4.945 2.824 6.710 1.210 8 2 "[ . -+ 1 . 2]" 1
279 1 19 TRP HE3 1 20 GLN H . . 5.500 5.125 4.161 6.224 0.724 10 1 "[ . + . 2]" 1
280 1 19 TRP HE3 1 20 GLN HA . . 5.290 4.933 3.504 7.064 1.774 10 2 "[ . + .- 2]" 1
281 1 19 TRP HZ2 1 20 GLN QG . . 3.980 3.728 3.090 5.127 1.147 10 1 "[ . + . 2]" 1
282 1 20 GLN H 1 20 GLN QB . . 3.380 2.475 2.092 3.205 . 0 0 "[ . 1 . 2]" 1
283 1 20 GLN H 1 20 GLN QG . . 3.770 2.758 2.074 3.228 . 0 0 "[ . 1 . 2]" 1
284 1 20 GLN H 1 21 ILE MD . . 5.500 3.297 2.078 5.354 . 0 0 "[ . 1 . 2]" 1
285 1 20 GLN HA 1 20 GLN QG . . 3.490 2.524 2.211 3.049 . 0 0 "[ . 1 . 2]" 1
286 1 20 GLN HA 1 21 ILE H . . 3.090 3.293 2.562 3.574 0.484 12 0 "[ . 1 . 2]" 1
287 1 20 GLN HA 1 21 ILE MD . . 5.500 4.676 3.978 6.437 0.937 7 2 "[ . + 1 - . 2]" 1
288 1 20 GLN HA 1 22 MET H . . 5.500 5.105 4.359 5.924 0.424 16 0 "[ . 1 . 2]" 1
289 1 20 GLN QB 1 21 ILE H . . 4.480 3.412 2.827 3.893 . 0 0 "[ . 1 . 2]" 1
290 1 20 GLN QB 1 21 ILE MD . . 4.790 3.140 2.177 5.221 0.431 7 0 "[ . 1 . 2]" 1
291 1 20 GLN QB 1 21 ILE QG . . 4.730 3.849 2.462 5.282 0.552 13 1 "[ . 1 + . 2]" 1
292 1 20 GLN QG 1 21 ILE H . . 5.340 4.510 4.167 4.755 . 0 0 "[ . 1 . 2]" 1
293 1 20 GLN QG 1 21 ILE MD . . 5.340 4.623 3.711 6.253 0.913 7 2 "[ . + 1 - 2]" 1
294 1 21 ILE H 1 21 ILE HB . . 3.260 2.531 2.137 3.106 . 0 0 "[ . 1 . 2]" 1
295 1 21 ILE H 1 21 ILE MD . . 3.880 2.739 1.751 4.101 0.221 15 0 "[ . 1 . 2]" 1
296 1 21 ILE H 1 21 ILE QG . . 3.740 3.031 1.956 3.621 . 0 0 "[ . 1 . 2]" 1
297 1 21 ILE H 1 22 MET H . . 4.260 4.119 3.511 4.639 0.379 16 0 "[ . 1 . 2]" 1
298 1 21 ILE H 1 22 MET HA . . 4.910 5.005 4.176 5.504 0.594 16 3 "[ *. 1 - .+ 2]" 1
299 1 21 ILE HA 1 21 ILE QG . . 3.680 2.505 2.209 3.156 . 0 0 "[ . 1 . 2]" 1
300 1 21 ILE HA 1 21 ILE MG . . 3.180 2.400 2.211 2.657 . 0 0 "[ . 1 . 2]" 1
301 1 21 ILE HA 1 22 MET H . . 2.980 2.142 1.988 2.296 . 0 0 "[ . 1 . 2]" 1
302 1 21 ILE HB 1 21 ILE MD . . 3.130 2.527 2.207 3.311 0.181 8 0 "[ . 1 . 2]" 1
303 1 21 ILE QG 1 21 ILE MG . . 3.050 2.120 1.965 2.490 . 0 0 "[ . 1 . 2]" 1
304 1 21 ILE MG 1 22 MET H . . 3.680 3.246 2.203 3.703 0.023 9 0 "[ . 1 . 2]" 1
305 1 21 ILE MG 1 22 MET HB2 . . 5.500 4.876 4.041 5.688 0.188 17 0 "[ . 1 . 2]" 1
306 1 21 ILE MG 1 22 MET QB . . 4.740 4.409 3.887 4.943 0.203 8 0 "[ . 1 . 2]" 1
307 1 21 ILE MG 1 22 MET HB3 . . 5.500 5.198 4.213 5.734 0.234 20 0 "[ . 1 . 2]" 1
308 1 21 ILE MG 1 22 MET QG . . 5.340 4.961 3.991 5.713 0.373 1 0 "[ . 1 . 2]" 1
309 1 21 ILE MG 1 23 ASP H . . 4.670 2.576 2.226 2.954 . 0 0 "[ . 1 . 2]" 1
310 1 21 ILE MG 1 23 ASP QB . . 4.620 2.838 1.992 4.215 . 0 0 "[ . 1 . 2]" 1
311 1 21 ILE MG 1 24 SER QB . . 5.340 2.473 2.009 3.766 . 0 0 "[ . 1 . 2]" 1
312 1 22 MET H 1 22 MET HB2 . . 3.680 2.592 2.120 3.639 . 0 0 "[ . 1 . 2]" 1
313 1 22 MET H 1 22 MET QB . . 3.050 2.349 2.048 2.637 . 0 0 "[ . 1 . 2]" 1
314 1 22 MET H 1 22 MET HB3 . . 3.680 3.135 2.444 3.645 . 0 0 "[ . 1 . 2]" 1
315 1 22 MET H 1 22 MET QG . . 4.530 2.843 1.962 4.033 . 0 0 "[ . 1 . 2]" 1
316 1 22 MET H 1 23 ASP H . . 3.150 2.750 2.148 3.036 . 0 0 "[ . 1 . 2]" 1
317 1 22 MET QB 1 23 ASP H . . 3.610 2.917 2.394 3.700 0.090 17 0 "[ . 1 . 2]" 1
318 1 22 MET QB 1 23 ASP QB . . 4.760 4.379 3.562 5.351 0.591 11 2 "[ . 1+ . - 2]" 1
319 1 22 MET HB2 1 23 ASP H . . 4.160 3.371 2.558 4.248 0.088 9 0 "[ . 1 . 2]" 1
320 1 22 MET HB3 1 23 ASP H . . 4.160 3.545 2.421 4.242 0.082 8 0 "[ . 1 . 2]" 1
321 1 23 ASP H 1 23 ASP HB2 . . 3.810 2.651 1.916 3.712 . 0 0 "[ . 1 . 2]" 1
322 1 23 ASP H 1 23 ASP QB . . 3.260 2.354 1.894 2.981 . 0 0 "[ . 1 . 2]" 1
323 1 23 ASP H 1 23 ASP HB3 . . 3.810 3.163 2.224 3.628 . 0 0 "[ . 1 . 2]" 1
324 1 23 ASP H 1 24 SER H . . 3.450 2.736 2.346 2.967 . 0 0 "[ . 1 . 2]" 1
325 1 23 ASP HA 1 24 SER H . . 3.100 3.325 2.961 3.644 0.544 20 1 "[ . 1 . +]" 1
326 1 23 ASP HA 1 26 TYR QD . . 5.460 5.261 3.778 6.729 1.269 2 3 "[-+ . 1 * . 2]" 1
327 1 23 ASP QB 1 24 SER H . . 4.110 3.355 2.575 3.963 . 0 0 "[ . 1 . 2]" 1
328 1 23 ASP HB2 1 24 SER H . . 4.670 3.723 2.679 4.403 . 0 0 "[ . 1 . 2]" 1
329 1 23 ASP HB3 1 24 SER H . . 4.670 3.991 2.991 4.529 . 0 0 "[ . 1 . 2]" 1
330 1 24 SER HA 1 25 GLY H . . 3.460 2.557 2.034 3.574 0.114 15 0 "[ . 1 . 2]" 1
331 1 24 SER HA 1 26 TYR QD . . 4.580 3.432 2.672 5.542 0.962 10 1 "[ . + . 2]" 1
332 1 25 GLY H 1 26 TYR H . . 3.990 2.598 2.005 3.723 . 0 0 "[ . 1 . 2]" 1
333 1 25 GLY H 1 26 TYR QD . . 4.220 3.502 2.123 4.647 0.427 14 0 "[ . 1 . 2]" 1
334 1 25 GLY QA 1 26 TYR QD . . 4.880 4.180 3.200 4.776 . 0 0 "[ . 1 . 2]" 1
335 1 26 TYR H 1 26 TYR QB . . 3.150 2.676 2.288 3.400 0.250 2 0 "[ . 1 . 2]" 1
336 1 26 TYR H 1 26 TYR QD . . 3.420 3.016 2.391 3.663 0.243 10 0 "[ . 1 . 2]" 1
337 1 26 TYR HA 1 26 TYR QD . . 3.420 2.791 2.115 3.650 0.230 2 0 "[ . 1 . 2]" 1
338 1 26 TYR HA 1 27 TYR H . . 3.010 2.331 2.164 2.460 . 0 0 "[ . 1 . 2]" 1
339 1 26 TYR HA 1 27 TYR QD . . 4.820 3.520 2.846 4.189 . 0 0 "[ . 1 . 2]" 1
340 1 26 TYR QB 1 27 TYR H . . 2.980 2.522 2.146 3.328 0.348 10 0 "[ . 1 . 2]" 1
341 1 26 TYR QD 1 27 TYR H . . 4.700 3.912 3.473 4.659 . 0 0 "[ . 1 . 2]" 1
342 1 26 TYR QD 1 27 TYR HA . . 5.500 5.647 4.553 5.959 0.459 7 0 "[ . 1 . 2]" 1
343 1 27 TYR H 1 27 TYR QB . . 3.780 3.133 2.922 3.286 . 0 0 "[ . 1 . 2]" 1
344 1 27 TYR H 1 27 TYR QD . . 3.520 2.601 2.194 2.805 . 0 0 "[ . 1 . 2]" 1
345 1 27 TYR H 1 27 TYR QE . . 5.140 4.556 4.177 4.890 . 0 0 "[ . 1 . 2]" 1
346 1 27 TYR H 1 28 GLY H . . 5.500 4.368 4.300 4.487 . 0 0 "[ . 1 . 2]" 1
347 1 27 TYR H 1 28 GLY QA . . 5.340 4.534 4.354 4.797 . 0 0 "[ . 1 . 2]" 1
348 1 27 TYR HA 1 27 TYR QD . . 3.920 3.743 3.662 3.790 . 0 0 "[ . 1 . 2]" 1
349 1 27 TYR HA 1 28 GLY H . . 2.980 2.604 2.341 2.792 . 0 0 "[ . 1 . 2]" 1
350 1 27 TYR QB 1 28 GLY H . . 2.900 2.224 1.915 2.480 . 0 0 "[ . 1 . 2]" 1
351 1 27 TYR QB 1 28 GLY QA . . 4.620 4.040 3.916 4.249 . 0 0 "[ . 1 . 2]" 1
352 1 27 TYR QD 1 28 GLY H . . 3.740 2.805 2.523 3.598 . 0 0 "[ . 1 . 2]" 1
353 1 27 TYR QD 1 28 GLY QA . . 4.130 3.745 2.974 4.210 0.080 17 0 "[ . 1 . 2]" 1
354 1 27 TYR QE 1 28 GLY QA . . 5.250 4.662 3.866 5.248 . 0 0 "[ . 1 . 2]" 1
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