NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524160 |
2ldi   |
17668 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ldi
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 499
_Distance_constraint_stats_list.Viol_count 1939
_Distance_constraint_stats_list.Viol_total 27668.172
_Distance_constraint_stats_list.Viol_max 2.564
_Distance_constraint_stats_list.Viol_rms 0.2540
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0616
_Distance_constraint_stats_list.Viol_average_violations_only 0.4756
_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 LEU 68.771 2.101 21 30 [******-*************+*********]
1 3 LYS 48.920 2.101 21 28 "[****.*-********* ***+*********]"
1 4 THR 10.297 0.637 2 3 "[ + . - . 2 * . 3]"
1 5 GLN 3.070 0.238 2 0 "[ . 1 . 2 . 3]"
1 6 GLN 64.769 2.564 19 29 "[ *****************+*********-*]"
1 7 MET 24.983 1.950 2 18 "[*+ ***** *- . * 2* *******]"
1 8 GLN 41.518 2.197 28 30 [-**************************+**]
1 9 VAL 19.655 1.278 8 18 "[** *** +** **.- * * * *.* **]"
1 10 GLY 10.795 0.862 17 3 "[ . 1 -. + * . 3]"
1 11 GLY 11.209 0.862 17 3 "[ . 1 -. + * . 3]"
1 12 MET 12.359 1.772 20 4 "[ . ** 1 -. + . 3]"
1 13 ARG 0.050 0.050 4 0 "[ . 1 . 2 . 3]"
1 14 CYS 0.074 0.050 4 0 "[ . 1 . 2 . 3]"
1 15 ALA 0.024 0.021 29 0 "[ . 1 . 2 . 3]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 CYS 6.706 1.772 20 2 "[ . 1 -. + . 3]"
1 18 ALA 5.595 0.215 22 0 "[ . 1 . 2 . 3]"
1 19 SER 3.317 0.229 14 0 "[ . 1 . 2 . 3]"
1 20 SER 6.137 0.207 6 0 "[ . 1 . 2 . 3]"
1 21 ILE 15.754 1.167 3 10 "[**+ . * 1 *. 2 - * ***]"
1 22 GLU 45.814 2.382 7 25 "[***** +***** *.* *****-*** ***]"
1 23 ARG 3.667 0.207 6 0 "[ . 1 . 2 . 3]"
1 24 ALA 16.520 1.059 14 8 "[ * .* *1 +. ** - . * 3]"
1 25 LEU 67.223 2.523 6 27 "[*-***+ ************** *******3]"
1 26 GLU 5.352 0.561 3 2 "[ + . 1 . 2 -. 3]"
1 27 ARG 3.284 0.181 8 0 "[ . 1 . 2 . 3]"
1 28 LEU 2.447 0.849 29 1 "[ . 1 . 2 . +3]"
1 29 LYS 12.775 1.070 11 9 "[- . **+ . * ** . * *3]"
1 30 GLY 2.840 0.641 13 2 "[ . 1 + . 2 -. 3]"
1 31 VAL 44.868 1.592 3 29 "[**+****************-****** ***]"
1 32 ALA 22.047 1.622 8 17 "[** *- + 1 * *.** ** * **** *]"
1 33 GLU 28.930 1.622 8 17 "[** *- + 1 * *.** ** * **** *]"
1 34 ALA 0.661 0.169 3 0 "[ . 1 . 2 . 3]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 VAL 7.186 1.425 8 3 "[ . *+ 1 . 2 - . 3]"
1 37 THR 36.803 1.768 14 20 "[* ***** ** **+. * *** * .*-* *]"
1 38 VAL 2.292 0.183 25 0 "[ . 1 . 2 . 3]"
1 39 ALA 0.033 0.017 4 0 "[ . 1 . 2 . 3]"
1 40 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 41 GLY 0.937 0.418 17 0 "[ . 1 . 2 . 3]"
1 42 ARG 80.897 2.197 28 30 [**************************-+**]
1 43 LEU 47.824 1.363 22 30 [***************-*****+********]
1 44 THR 2.942 0.238 2 0 "[ . 1 . 2 . 3]"
1 45 VAL 53.429 1.592 3 27 "[**+******** *** ***- *********]"
1 46 THR 7.359 0.274 26 0 "[ . 1 . 2 . 3]"
1 47 TYR 3.926 0.546 3 1 "[ + . 1 . 2 . 3]"
1 48 ASP 41.151 1.383 22 22 "[ ** **** *****.******+*-** 3]"
1 49 PRO 0.037 0.037 6 0 "[ . 1 . 2 . 3]"
1 50 LYS 13.928 0.759 11 6 "[ * . *1+ . * .- *3]"
1 51 GLN 1.141 0.389 22 0 "[ . 1 . 2 . 3]"
1 52 VAL 34.524 1.030 27 28 "[* ******** ***************+*-*]"
1 53 SER 56.095 2.050 14 30 [*************+************-***]
1 54 GLU 79.883 2.145 17 30 [****************+******-******]
1 55 ILE 76.483 2.050 14 30 [*************+**************-*]
1 56 THR 10.618 1.758 29 8 "[*** .* 1* . 2- . +*]"
1 57 ILE 130.255 2.339 29 30 [***********************-****+*]
1 58 GLN 27.817 1.612 4 21 "[ **+* -*** * * * *** * ******]"
1 59 GLU 86.076 2.339 29 30 [******************-*********+*]
1 60 ARG 121.671 2.523 6 30 [*****+*****-******************]
1 61 ILE 10.343 0.871 30 6 "[ * . - 1 . * 2 . **+]"
1 62 ALA 3.842 0.193 9 0 "[ . 1 . 2 . 3]"
1 63 ALA 13.568 1.433 14 12 "[ -*** * +* * * * . * *]"
1 64 LEU 51.399 2.413 3 27 "[**+**** *1****** *****-*******]"
1 65 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 66 TYR 0.126 0.056 17 0 "[ . 1 . 2 . 3]"
1 67 THR 4.296 0.193 9 0 "[ . 1 . 2 . 3]"
1 68 LEU 0.268 0.081 8 0 "[ . 1 . 2 . 3]"
1 69 ALA 31.929 1.579 17 30 [***************-+*************]
1 70 GLU 158.962 2.564 19 30 [***************-**+***********]
1 71 PRO 24.622 1.950 2 18 "[*+ ***** *- . * 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 2 LEU HA 1 48 ASP HA . . 4.570 2.556 2.042 4.547 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 LEU HA 1 2 LEU QD . . 3.700 3.323 2.185 3.474 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 LEU QD 1 48 ASP HA . . 4.560 4.076 2.324 5.122 0.562 17 1 "[ . 1 . + 2 . 3]" 1
4 1 2 LEU QD 1 47 TYR HA . . 5.730 3.868 2.724 4.692 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 LEU H 1 2 LEU QD . . 4.210 2.328 1.774 3.238 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 25 LEU HA 1 28 LEU QD . . 3.630 2.473 2.058 3.022 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 25 LEU HA 1 25 LEU QD . . 4.250 2.194 2.079 3.058 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 25 LEU H 1 25 LEU QD . . 3.920 3.658 3.566 3.774 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 32 ALA MB 1 33 GLU H . . 4.260 2.794 2.310 3.261 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 63 ALA MB 1 64 LEU H . . 4.850 2.776 2.518 2.970 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 4 THR HA 1 45 VAL QG . . 3.910 4.253 4.041 4.547 0.637 2 3 "[ + . - . 2 * . 3]" 1
12 1 4 THR HA 1 47 TYR H . . 5.210 3.881 3.566 4.230 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 4 THR MG 1 5 GLN H . . 4.260 3.003 2.229 3.886 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 4 THR HA 1 46 THR HA . . 4.010 2.239 2.074 2.470 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 4 THR HA 1 46 THR HB . . 5.220 4.578 4.230 5.038 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 46 THR MG 1 47 TYR HA . . 5.510 3.640 3.413 3.913 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 4 THR HA 1 46 THR MG . . 5.870 3.241 2.749 3.616 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 67 THR HA 1 68 LEU H . . 3.570 2.392 2.131 2.735 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 62 ALA HA 1 67 THR HA . . 3.490 3.603 3.297 3.683 0.193 9 0 "[ . 1 . 2 . 3]" 1
20 1 67 THR HB 1 68 LEU H . . 4.300 3.071 2.000 4.302 0.002 8 0 "[ . 1 . 2 . 3]" 1
21 1 9 VAL QG 1 68 LEU HA . . 5.660 2.918 2.225 4.106 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 31 VAL HA 1 47 TYR HB3 . . 4.320 2.750 2.275 3.615 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 31 VAL HA 1 47 TYR HA . . 4.500 2.492 2.140 3.434 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 31 VAL HA 1 48 ASP HB3 . . 5.250 5.818 5.246 6.633 1.383 22 16 "[ * *-** 1** *.** ***+* .* 3]" 1
25 1 31 VAL QG 1 32 ALA HA . . 6.000 3.935 3.357 4.466 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 31 VAL QG 1 34 ALA MB . . 4.690 2.954 2.063 4.655 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 31 VAL QG 1 45 VAL HB . . 3.550 4.372 3.893 5.142 1.592 3 26 "[**+******** *** ***- ***** ***]" 1
28 1 31 VAL QG 1 45 VAL QG . . 3.480 2.238 1.878 2.854 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 31 VAL QG 1 47 TYR HA . . 5.150 3.574 3.036 4.089 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 31 VAL QG 1 32 ALA H . . 4.220 2.712 2.280 3.512 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 30 GLY HA2 1 52 VAL QG . . 4.690 3.248 2.869 3.964 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 30 GLY HA2 1 51 GLN HB3 . . 5.970 3.871 2.668 6.129 0.159 22 0 "[ . 1 . 2 . 3]" 1
33 1 36 VAL QG 1 43 LEU HA . . 6.000 3.542 3.099 4.174 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 38 VAL HA 1 41 GLY QA . . 5.240 3.164 2.744 3.415 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 38 VAL HB 1 39 ALA MB . . 4.470 4.267 3.883 4.487 0.017 4 0 "[ . 1 . 2 . 3]" 1
36 1 38 VAL QG 1 41 GLY QA . . 4.200 4.026 3.789 4.266 0.066 16 0 "[ . 1 . 2 . 3]" 1
37 1 38 VAL QG 1 39 ALA H . . 5.250 3.307 3.023 3.496 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 38 VAL QG 1 39 ALA MB . . 5.280 3.969 3.650 4.271 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 34 ALA HA 1 45 VAL HA . . 3.760 2.368 2.100 2.569 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 45 VAL HB 1 47 TYR HB3 . . 6.000 5.996 5.584 6.546 0.546 3 1 "[ + . 1 . 2 . 3]" 1
41 1 45 VAL QG 1 57 ILE MD . . 3.680 2.112 1.949 2.726 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 45 VAL QG 1 57 ILE MG . . 3.560 2.675 2.286 3.087 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 45 VAL QG 1 47 TYR QD . . 4.720 2.114 1.973 2.309 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 52 VAL HA 1 53 SER HB3 . . 4.740 4.442 4.025 5.770 1.030 27 2 "[ . 1 - . 2 . + 3]" 1
45 1 52 VAL QG 1 55 ILE HB . . 4.910 5.073 4.342 5.445 0.535 23 2 "[ . 1 . 2 + .- 3]" 1
46 1 30 GLY H 1 52 VAL QG . . 5.480 3.858 1.821 4.542 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 47 TYR QD 1 52 VAL QG . . 4.110 2.636 2.259 3.684 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 29 LYS HA 1 52 VAL QG . . 6.000 4.796 2.120 6.330 0.330 24 0 "[ . 1 . 2 . 3]" 1
49 1 3 LYS H 1 48 ASP HA . . 5.000 3.747 3.367 4.221 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 2 LEU QD 1 48 ASP HB3 . . 4.220 4.579 3.272 5.504 1.284 17 13 "[ *- * * ** .*+* 2 ** ** 3]" 1
51 1 30 GLY HA3 1 48 ASP HB3 . . 6.000 4.621 3.411 6.641 0.641 13 2 "[ . 1 + . 2 -. 3]" 1
52 1 47 TYR HA 1 52 VAL QG . . 5.330 4.019 3.636 5.105 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 31 VAL QG 1 47 TYR HB3 . . 4.270 2.489 2.114 3.565 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 47 TYR HB3 1 48 ASP H . . 5.170 3.845 3.638 4.017 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 61 ILE MG 1 66 TYR HB3 . . 3.960 3.010 2.457 3.530 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 61 ILE MG 1 66 TYR QD . . 5.420 3.300 2.239 3.921 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 26 GLU HA 1 31 VAL QG . . 4.340 3.724 2.490 4.901 0.561 3 2 "[ + . 1 . 2 -. 3]" 1
58 1 33 GLU HA 1 34 ALA H . . 3.270 2.295 2.174 2.410 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 33 GLU HA 1 46 THR HB . . 4.180 4.320 4.181 4.452 0.272 18 0 "[ . 1 . 2 . 3]" 1
60 1 33 GLU HG3 1 46 THR HB . . 5.080 4.255 2.251 5.354 0.274 26 0 "[ . 1 . 2 . 3]" 1
61 1 33 GLU HG3 1 34 ALA H . . 5.650 3.978 2.533 5.163 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 54 GLU HA 1 57 ILE MG . . 4.300 2.462 2.118 3.368 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 54 GLU HA 1 58 GLN H . . 4.570 4.116 3.924 4.274 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 54 GLU HA 1 54 GLU HG3 . . 4.250 3.602 2.433 4.283 0.033 26 0 "[ . 1 . 2 . 3]" 1
65 1 54 GLU HA 1 70 GLU HB3 . . 4.620 5.917 4.459 6.765 2.145 17 27 "[***** *** *****+-************]" 1
66 1 22 GLU HG3 1 36 VAL H . . 5.450 3.664 3.038 5.273 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 53 SER HA 1 54 GLU HG3 . . 5.110 5.592 4.326 6.634 1.524 12 18 "[* .***** + *.*** ****-.* *3]" 1
68 1 54 GLU HG3 1 58 GLN H . . 5.290 5.830 4.420 6.902 1.612 4 16 "[ **+* *1* * * **- * **** 3]" 1
69 1 29 LYS HA 1 30 GLY HA2 . . 5.780 4.528 4.365 4.776 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 59 GLU HA 1 63 ALA MB . . 4.070 3.982 3.489 4.171 0.101 13 0 "[ . 1 . 2 . 3]" 1
71 1 59 GLU HB3 1 60 ARG HA . . 4.580 4.653 4.062 6.013 1.433 15 1 "[ . 1 + 2 . 3]" 1
72 1 59 GLU HA 1 59 GLU HG3 . . 4.200 3.457 2.847 3.819 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 55 ILE MG 1 59 GLU HG3 . . 5.160 2.975 2.243 5.166 0.006 15 0 "[ . 1 . 2 . 3]" 1
74 1 69 ALA H 1 70 GLU HB3 . . 4.760 5.815 5.290 6.339 1.579 17 30 [***************-+*************] 1
75 1 6 GLN HA 1 45 VAL H . . 5.760 3.614 3.451 3.852 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 6 GLN HB3 1 7 MET H . . 6.000 3.455 2.202 4.066 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 58 GLN HA 1 61 ILE MD . . 4.860 3.313 2.717 4.201 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 58 GLN HA 1 68 LEU QD . . 4.520 2.229 1.881 2.915 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 58 GLN HB3 1 59 GLU H . . 5.240 2.543 2.250 3.354 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 57 ILE HB 1 61 ILE MD . . 4.940 4.453 4.251 4.648 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 57 ILE HB 1 58 GLN H . . 5.040 4.143 3.997 4.301 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 12 MET HG3 1 17 CYS HB3 . . 6.000 4.406 2.270 7.772 1.772 20 2 "[ . 1 -. + . 3]" 1
83 1 12 MET HG3 1 36 VAL QG . . 4.530 4.246 2.588 5.955 1.425 8 2 "[ . -+ 1 . 2 . 3]" 1
84 1 12 MET HG3 1 21 ILE MD . . 6.000 4.045 2.157 6.739 0.739 14 1 "[ . 1 +. 2 . 3]" 1
85 1 2 LEU HG 1 3 LYS HB3 . . 5.060 6.064 5.246 7.161 2.101 21 25 "[***-.****1 ***** **+*********]" 1
86 1 29 LYS HA 1 31 VAL H . . 5.390 3.872 3.299 4.657 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 50 LYS HA 1 50 LYS HG3 . . 4.240 3.262 2.374 3.871 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 2 LEU HA 1 2 LEU HG . . 4.260 3.640 2.371 3.913 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 2 LEU HA 1 3 LYS HG3 . . 3.820 4.355 3.159 5.289 1.469 18 17 "[* * . - *****.* + 2 *******]" 1
90 1 2 LEU HB3 1 3 LYS H . . 5.260 3.807 2.491 4.173 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 2 LEU HG 1 3 LYS HA . . 6.000 4.833 3.859 6.076 0.076 21 0 "[ . 1 . 2 . 3]" 1
92 1 2 LEU HG 1 46 THR MG . . 6.000 3.245 2.009 4.494 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 2 LEU QD 1 46 THR MG . . 3.590 2.131 1.860 2.598 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 2 LEU QD 1 3 LYS H . . 4.840 3.772 2.663 4.265 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 2 LEU QD 1 48 ASP H . . 4.970 4.367 2.748 5.261 0.291 17 0 "[ . 1 . 2 . 3]" 1
96 1 28 LEU HA 1 28 LEU QD . . 4.070 2.344 2.143 3.452 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 28 LEU HA 1 28 LEU HG . . 4.080 3.339 3.140 3.827 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 25 LEU HA 1 28 LEU HG . . 4.250 2.396 2.117 3.362 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 24 ALA MB 1 28 LEU HG . . 4.750 3.464 3.013 4.378 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 28 LEU QD 1 57 ILE HA . . 4.390 3.102 2.477 4.130 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 28 LEU QD 1 56 THR MG . . 4.470 2.189 1.915 2.968 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 28 LEU QD 1 60 ARG H . . 5.440 4.119 3.385 4.924 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 24 ALA MB 1 28 LEU QD . . 4.180 2.764 2.088 3.601 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 25 LEU HG 1 26 GLU HA . . 4.900 4.434 3.634 5.073 0.173 7 0 "[ . 1 . 2 . 3]" 1
105 1 25 LEU QD 1 29 LYS H . . 5.810 6.050 4.746 6.880 1.070 11 9 "[- . **+ . * ** . * *3]" 1
106 1 25 LEU QD 1 28 LEU H . . 5.510 4.263 4.033 4.853 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 25 LEU QD 1 57 ILE HA . . 4.880 3.912 2.763 6.117 1.237 3 5 "[**+ . 1- . 2 . *3]" 1
108 1 25 LEU QD 1 56 THR MG . . 4.460 3.725 3.273 4.717 0.257 11 0 "[ . 1 . 2 . 3]" 1
109 1 25 LEU QD 1 57 ILE HG13 . . 4.530 2.964 2.107 6.806 2.276 29 3 "[- * . 1 . 2 . +3]" 1
110 1 25 LEU QD 1 57 ILE MD . . 5.470 2.384 1.876 4.603 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 25 LEU QD 1 45 VAL QG . . 5.390 2.450 2.024 3.353 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 43 LEU HA 1 43 LEU QD . . 3.730 2.299 2.112 2.669 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 9 VAL QG 1 43 LEU HA . . 4.180 4.730 3.960 5.458 1.278 8 18 "[** *** +** **.- * * * *.* **]" 1
114 1 43 LEU HB3 1 61 ILE MD . . 4.630 4.495 4.003 4.712 0.082 17 0 "[ . 1 . 2 . 3]" 1
115 1 43 LEU HB3 1 57 ILE MG . . 4.510 5.466 4.846 5.873 1.363 22 29 "[* *******************+*-******]" 1
116 1 43 LEU QD 1 45 VAL QG . . 4.730 3.242 2.942 3.810 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 43 LEU QD 1 45 VAL HB . . 4.050 2.916 2.565 3.938 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 43 LEU QD 1 44 THR H . . 4.120 2.081 1.807 3.100 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 43 LEU H 1 43 LEU QD . . 5.160 3.910 3.673 4.111 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 64 LEU HA 1 66 TYR H . . 5.260 4.952 4.421 5.298 0.038 2 0 "[ . 1 . 2 . 3]" 1
121 1 20 SER HB3 1 64 LEU HA . . 5.600 5.452 4.828 5.706 0.106 10 0 "[ . 1 . 2 . 3]" 1
122 1 68 LEU HG 1 69 ALA HA . . 4.400 3.883 3.133 4.481 0.081 8 0 "[ . 1 . 2 . 3]" 1
123 1 61 ILE HA 1 68 LEU QD . . 6.000 5.156 4.316 5.837 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 68 LEU QD 1 70 GLU HB3 . . 6.000 3.653 2.676 4.980 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 57 ILE HB 1 68 LEU QD . . 6.000 4.820 4.086 5.772 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 62 ALA MB 1 68 LEU QD . . 6.000 4.093 2.400 5.311 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 67 THR MG 1 68 LEU QD . . 6.000 4.552 3.829 5.820 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 57 ILE HA 1 60 ARG H . . 6.000 3.360 2.972 3.841 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 57 ILE HA 1 61 ILE MD . . 4.030 4.058 3.718 4.180 0.150 8 0 "[ . 1 . 2 . 3]" 1
130 1 57 ILE MG 1 58 GLN HA . . 5.940 3.726 3.473 4.021 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 57 ILE MG 1 59 GLU HG3 . . 5.370 6.956 6.334 7.709 2.339 29 30 [*****************-**********+*] 1
132 1 57 ILE HG13 1 61 ILE MD . . 4.940 3.135 2.034 3.585 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 43 LEU QD 1 57 ILE HG13 . . 5.240 3.673 3.010 4.200 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 47 TYR QD 1 57 ILE MD . . 5.090 4.871 4.098 5.138 0.048 12 0 "[ . 1 . 2 . 3]" 1
135 1 47 TYR QE 1 57 ILE MD . . 5.600 5.134 3.236 5.672 0.072 12 0 "[ . 1 . 2 . 3]" 1
136 1 45 VAL HB 1 57 ILE MD . . 4.820 2.741 2.335 3.685 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 57 ILE MD 1 57 ILE MG . . 3.460 2.154 2.040 3.237 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 57 ILE MD 1 61 ILE MD . . 3.730 2.722 2.320 3.221 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 57 ILE MD 1 70 GLU HG3 . . 4.840 6.097 5.700 6.429 1.589 22 30 [*-*******************+********] 1
140 1 55 ILE HA 1 59 GLU HG3 . . 4.460 4.402 2.920 6.415 1.955 15 8 "[ *. * + -** * . * 3]" 1
141 1 55 ILE HA 1 58 GLN HB3 . . 4.090 2.501 2.073 3.716 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 52 VAL HB 1 55 ILE MG . . 4.800 4.866 4.244 4.939 0.139 28 0 "[ . 1 . 2 . 3]" 1
143 1 52 VAL QG 1 55 ILE MG . . 3.970 4.633 3.947 4.842 0.872 22 27 "[* ******** *********+******-*]" 1
144 1 55 ILE MG 1 58 GLN HB3 . . 4.880 4.126 3.746 5.152 0.272 17 0 "[ . 1 . 2 . 3]" 1
145 1 55 ILE MD 1 56 THR H . . 6.000 4.802 4.351 4.982 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 55 ILE MD 1 58 GLN HB3 . . 4.990 3.829 2.698 5.829 0.839 27 4 "[ *. - . 2 . + *]" 1
147 1 61 ILE HA 1 61 ILE MD . . 4.450 3.770 2.963 3.956 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 58 GLN HG3 1 61 ILE MD . . 6.000 5.437 4.528 6.770 0.770 29 4 "[ * . - 1 . * 2 . +3]" 1
149 1 21 ILE MD 1 61 ILE MD . . 6.000 4.084 2.489 4.836 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 42 ARG HB3 1 43 LEU H . . 6.000 2.962 2.058 3.988 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 37 THR HB 1 42 ARG HB3 . . 4.960 4.452 3.368 6.728 1.768 14 2 "[- . 1 +. 2 . 3]" 1
152 1 37 THR MG 1 42 ARG HB3 . . 4.580 4.918 3.465 6.090 1.510 21 12 "[ **** ** * . * *2+ . - *]" 1
153 1 60 ARG HA 1 60 ARG HD3 . . 4.790 3.159 2.278 4.746 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 60 ARG HD3 1 64 LEU HG . . 4.700 4.337 2.323 6.490 1.790 24 11 "[*** .* 1 **- * +. * *3]" 1
155 1 21 ILE HA 1 60 ARG HG3 . . 5.430 3.280 2.453 5.421 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 21 ILE HB 1 43 LEU QD . . 5.180 3.788 2.883 4.298 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 21 ILE MG 1 25 LEU H . . 4.940 4.104 3.706 5.048 0.108 1 0 "[ . 1 . 2 . 3]" 1
158 1 21 ILE MG 1 22 GLU HG3 . . 4.350 4.050 2.485 5.517 1.167 3 6 "[-*+ . * 1 . 2 * *3]" 1
159 1 21 ILE MG 1 36 VAL QG . . 3.610 2.722 2.177 4.154 0.544 22 1 "[ . 1 . 2 + . 3]" 1
160 1 21 ILE MD 1 66 TYR QD . . 4.700 3.005 2.242 4.719 0.019 17 0 "[ . 1 . 2 . 3]" 1
161 1 20 SER HA 1 21 ILE MD . . 4.830 4.750 4.400 4.958 0.128 4 0 "[ . 1 . 2 . 3]" 1
162 1 21 ILE MD 1 61 ILE HG13 . . 3.880 3.567 2.279 4.751 0.871 30 2 "[ . 1 . 2 . - +]" 1
163 1 21 ILE MD 1 21 ILE MG . . 3.410 2.924 2.195 3.286 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 21 ILE MD 1 61 ILE MG . . 3.410 3.426 3.246 3.480 0.070 16 0 "[ . 1 . 2 . 3]" 1
165 1 21 ILE MD 1 60 ARG HG3 . . 5.770 3.822 2.078 6.160 0.390 22 0 "[ . 1 . 2 . 3]" 1
166 1 13 ARG HB3 1 13 ARG HD3 . . 4.010 3.004 2.298 3.787 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 22 GLU HG3 1 36 VAL QG . . 4.790 2.761 2.146 3.593 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 22 GLU HG3 1 43 LEU QD . . 5.320 4.325 3.407 6.131 0.811 2 1 "[ + . 1 . 2 . 3]" 1
169 1 22 GLU HA 1 25 LEU H . . 6.000 3.225 2.763 3.821 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 22 GLU HA 1 43 LEU QD . . 6.000 4.536 3.790 5.435 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 22 GLU HA 1 34 ALA MB . . 6.000 4.508 3.572 5.378 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 44 THR MG 1 45 VAL HA . . 5.020 3.754 3.511 3.952 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 35 SER H 1 44 THR MG . . 5.710 4.122 3.218 4.678 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 34 ALA HA 1 46 THR H . . 5.050 3.478 3.186 3.733 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 34 ALA HA 1 45 VAL QG . . 5.360 3.691 3.074 3.912 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 36 VAL HA 1 43 LEU HA . . 5.010 2.556 2.284 2.833 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 9 VAL QG 1 42 ARG HA . . 5.570 3.021 2.135 4.303 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 9 VAL QG 1 10 GLY H . . 6.000 2.498 2.097 3.136 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 9 VAL QG 1 43 LEU QD . . 3.900 2.566 1.986 3.357 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 6 GLN HA 1 44 THR HA . . 5.040 2.301 2.095 2.606 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 5 GLN H 1 44 THR HA . . 4.140 4.238 4.144 4.378 0.238 2 0 "[ . 1 . 2 . 3]" 1
182 1 32 ALA MB 1 47 TYR HA . . 5.210 3.459 2.590 4.452 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 32 ALA MB 1 46 THR HB . . 4.130 2.961 2.519 3.697 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 32 ALA MB 1 33 GLU HG3 . . 4.200 4.662 2.705 5.822 1.622 8 17 "[** *- + 1 * *.** ** * **** *]" 1
185 1 47 TYR QE 1 52 VAL QG . . 5.530 3.972 3.275 5.040 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 63 ALA MB 1 65 GLY H . . 5.430 4.331 4.173 4.607 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 10 GLY QA 1 12 MET H . . 5.680 3.904 3.367 4.842 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 10 GLY QA 1 11 GLY HA3 . . 3.720 4.070 3.907 4.582 0.862 17 3 "[ . 1 -. + * . 3]" 1
189 1 30 GLY HA3 1 51 GLN HB3 . . 5.590 3.785 2.569 5.979 0.389 22 0 "[ . 1 . 2 . 3]" 1
190 1 30 GLY HA3 1 52 VAL QG . . 4.370 2.152 1.910 3.046 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 56 THR HA 1 59 GLU HG3 . . 4.430 4.423 3.381 6.188 1.758 29 8 "[*** .* 1* . 2- . +*]" 1
192 1 56 THR HB 1 57 ILE HB . . 4.700 4.372 3.604 4.893 0.193 11 0 "[ . 1 . 2 . 3]" 1
193 1 24 ALA MB 1 25 LEU H . . 4.820 2.745 2.437 3.115 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 24 ALA MB 1 25 LEU QD . . 5.020 4.498 4.155 4.959 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 24 ALA MB 1 25 LEU HB3 . . 4.620 4.858 4.638 5.201 0.581 2 1 "[ + . 1 . 2 . 3]" 1
196 1 23 ARG HB3 1 24 ALA H . . 6.000 3.016 2.488 4.096 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 22 GLU HA 1 57 ILE MD . . 6.000 5.973 5.645 6.116 0.116 29 0 "[ . 1 . 2 . 3]" 1
198 1 7 MET HA 1 71 PRO HD3 . . 3.570 4.124 2.315 5.520 1.950 2 18 "[*+ ***** *- . * 2* *******]" 1
199 1 47 TYR QE 1 49 PRO HA . . 4.620 2.738 2.172 3.626 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 47 TYR QD 1 49 PRO HA . . 5.090 2.933 2.468 3.940 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 47 TYR QE 1 49 PRO HB3 . . 5.480 3.026 2.259 4.294 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 18 ALA HA 1 21 ILE MD . . 4.910 3.926 2.237 4.975 0.065 4 0 "[ . 1 . 2 . 3]" 1
203 1 18 ALA HA 1 21 ILE MG . . 4.330 4.330 3.996 4.420 0.090 25 0 "[ . 1 . 2 . 3]" 1
204 1 18 ALA HA 1 36 VAL QG . . 5.080 2.605 2.029 3.436 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 18 ALA HA 1 36 VAL HB . . 4.790 3.830 2.988 4.461 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 18 ALA HA 1 21 ILE H . . 6.000 3.725 3.387 4.448 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 18 ALA HA 1 38 VAL HA . . 6.000 6.066 5.907 6.183 0.183 25 0 "[ . 1 . 2 . 3]" 1
208 1 18 ALA MB 1 36 VAL QG . . 4.050 2.065 1.813 2.368 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 18 ALA MB 1 38 VAL QG . . 4.680 2.063 1.946 2.442 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 19 SER HA 1 23 ARG HB3 . . 5.370 4.966 3.637 5.429 0.059 2 0 "[ . 1 . 2 . 3]" 1
211 1 18 ALA MB 1 19 SER HA . . 5.240 4.004 3.664 4.239 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 14 CYS HB3 1 15 ALA H . . 4.510 3.652 2.243 4.531 0.021 29 0 "[ . 1 . 2 . 3]" 1
213 1 2 LEU QD 1 32 ALA MB . . 4.060 2.066 1.927 2.290 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 10 GLY H 1 68 LEU HA . . 4.440 3.427 2.957 4.337 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 68 LEU HA 1 68 LEU HG . . 4.140 3.506 2.666 3.808 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 3 LYS HA 1 46 THR MG . . 4.520 3.535 2.831 4.554 0.034 4 0 "[ . 1 . 2 . 3]" 1
217 1 4 THR MG 1 46 THR HA . . 5.890 4.519 3.306 5.201 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 45 VAL QG 1 47 TYR QE . . 5.170 2.590 2.196 3.026 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 24 ALA MB 1 25 LEU HA . . 4.310 3.833 3.477 4.111 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 26 GLU H 1 27 ARG HA . . 5.100 5.189 4.762 5.281 0.181 8 0 "[ . 1 . 2 . 3]" 1
221 1 27 ARG H 1 28 LEU HA . . 5.040 4.893 4.723 5.162 0.122 13 0 "[ . 1 . 2 . 3]" 1
222 1 28 LEU QD 1 57 ILE HG13 . . 5.170 3.763 2.239 6.019 0.849 29 1 "[ . 1 . 2 . +3]" 1
223 1 39 ALA MB 1 40 THR H . . 5.380 2.724 2.198 3.237 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 2 LEU H 1 2 LEU HG . . 4.200 3.132 1.938 4.157 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 3 LYS H 1 46 THR MG . . 3.980 3.312 2.843 4.083 0.103 8 0 "[ . 1 . 2 . 3]" 1
226 1 3 LYS H 1 47 TYR H . . 4.990 2.995 2.610 4.385 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 2 LEU QD 1 47 TYR H . . 5.080 4.350 3.363 5.290 0.210 10 0 "[ . 1 . 2 . 3]" 1
228 1 45 VAL QG 1 47 TYR H . . 4.310 3.853 3.366 4.267 . 0 0 "[ . 1 . 2 . 3]" 1
229 1 47 TYR H 1 47 TYR QE . . 4.820 4.617 4.259 4.852 0.032 18 0 "[ . 1 . 2 . 3]" 1
230 1 4 THR H 1 4 THR MG . . 4.150 2.818 2.041 3.927 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 4 THR H 1 4 THR HB . . 4.200 2.634 2.412 3.302 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 5 GLN H 1 45 VAL QG . . 4.220 3.555 3.126 3.816 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 4 THR HB 1 5 GLN H . . 6.000 3.935 3.780 4.107 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 5 GLN H 1 46 THR HA . . 4.830 3.887 3.709 4.147 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 5 GLN H 1 47 TYR QE . . 6.000 5.374 3.411 6.048 0.048 22 0 "[ . 1 . 2 . 3]" 1
236 1 6 GLN H 1 70 GLU HG3 . . 4.350 5.998 4.679 6.914 2.564 19 28 "[ -*******1********+***********]" 1
237 1 6 GLN H 1 45 VAL QG . . 5.530 5.006 4.654 5.431 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 5 GLN H 1 6 GLN H . . 5.750 4.251 4.100 4.355 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 7 MET H 1 44 THR HA . . 4.780 3.829 3.271 4.340 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 7 MET H 1 8 GLN HA . . 4.830 4.874 4.780 4.946 0.116 29 0 "[ . 1 . 2 . 3]" 1
241 1 7 MET H 1 43 LEU HB3 . . 5.580 3.806 3.277 4.374 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 7 MET H 1 45 VAL QG . . 6.000 4.787 4.130 5.363 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 7 MET H 1 8 GLN H . . 6.000 4.393 4.268 4.467 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 9 VAL H 1 9 VAL QG . . 3.990 2.741 2.146 3.286 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 10 GLY H 1 61 ILE MG . . 4.220 3.911 3.233 4.340 0.120 11 0 "[ . 1 . 2 . 3]" 1
246 1 10 GLY H 1 67 THR H . . 4.920 3.007 2.522 3.702 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 11 GLY H 1 12 MET H . . 5.170 2.839 1.960 3.923 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 25 LEU QD 1 26 GLU H . . 5.170 3.952 2.746 4.440 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 25 LEU HB3 1 26 GLU H . . 4.990 2.934 2.249 3.676 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 26 GLU H 1 28 LEU H . . 5.780 4.222 3.580 4.621 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 26 GLU H 1 27 ARG H . . 4.490 2.566 1.996 2.729 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 24 ALA HA 1 27 ARG H . . 4.680 3.604 2.864 4.058 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 27 ARG H 1 28 LEU QD . . 5.990 4.219 3.846 4.681 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 28 LEU H 1 28 LEU QD . . 4.450 2.981 2.729 3.299 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 24 ALA MB 1 28 LEU H . . 4.400 4.421 4.033 4.524 0.124 18 0 "[ . 1 . 2 . 3]" 1
256 1 28 LEU H 1 28 LEU HG . . 3.570 2.244 1.921 2.623 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 26 GLU HA 1 28 LEU H . . 5.620 4.376 3.827 5.233 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 27 ARG H 1 28 LEU H . . 4.080 2.232 2.070 2.486 . 0 0 "[ . 1 . 2 . 3]" 1
259 1 28 LEU H 1 29 LYS H . . 6.000 4.290 2.721 4.708 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 28 LEU HA 1 29 LYS H . . 3.550 2.472 2.129 3.489 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 29 LYS H 1 31 VAL H . . 5.350 4.770 4.040 5.396 0.046 12 0 "[ . 1 . 2 . 3]" 1
262 1 28 LEU QD 1 29 LYS H . . 4.430 3.652 3.061 4.457 0.027 14 0 "[ . 1 . 2 . 3]" 1
263 1 29 LYS HG3 1 30 GLY H . . 5.130 4.280 2.403 5.406 0.276 27 0 "[ . 1 . 2 . 3]" 1
264 1 30 GLY H 1 31 VAL H . . 4.360 3.050 2.154 3.770 . 0 0 "[ . 1 . 2 . 3]" 1
265 1 32 ALA H 1 33 GLU H . . 4.340 2.294 1.944 2.590 . 0 0 "[ . 1 . 2 . 3]" 1
266 1 32 ALA H 1 47 TYR HB3 . . 4.950 3.902 2.965 4.625 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 32 ALA H 1 47 TYR HA . . 4.410 2.920 2.362 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 32 ALA H 1 45 VAL QG . . 5.560 4.217 3.689 4.768 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 33 GLU H 1 34 ALA MB . . 3.930 3.881 3.610 4.099 0.169 3 0 "[ . 1 . 2 . 3]" 1
270 1 33 GLU H 1 46 THR H . . 3.840 3.062 2.772 3.268 . 0 0 "[ . 1 . 2 . 3]" 1
271 1 31 VAL QG 1 33 GLU H . . 4.210 3.027 2.137 4.575 0.365 4 0 "[ . 1 . 2 . 3]" 1
272 1 33 GLU H 1 45 VAL QG . . 5.030 4.028 3.659 4.446 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 33 GLU H 1 46 THR HB . . 4.330 2.441 2.111 2.857 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 33 GLU H 1 45 VAL HA . . 6.000 4.790 4.599 5.009 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 33 GLU HB3 1 34 ALA H . . 6.000 3.758 2.680 4.397 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 34 ALA MB 1 35 SER H . . 4.450 2.571 2.172 3.171 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 35 SER H 1 43 LEU QD . . 4.330 3.081 2.335 4.270 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 35 SER H 1 45 VAL QG . . 5.460 4.588 4.386 4.822 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 35 SER H 1 45 VAL HB . . 5.760 4.494 4.200 4.775 . 0 0 "[ . 1 . 2 . 3]" 1
280 1 35 SER H 1 44 THR H . . 5.450 3.059 2.891 3.280 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 36 VAL H 1 36 VAL HB . . 3.900 3.198 2.454 3.794 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 36 VAL H 1 37 THR H . . 5.550 4.604 4.445 4.726 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 36 VAL QG 1 37 THR H . . 4.210 2.967 2.141 3.497 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 36 VAL HB 1 37 THR H . . 5.820 3.421 2.474 4.280 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 37 THR H 1 37 THR HB . . 4.120 2.701 2.466 3.433 . 0 0 "[ . 1 . 2 . 3]" 1
286 1 37 THR H 1 43 LEU HA . . 4.920 3.226 2.611 3.488 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 37 THR MG 1 38 VAL H . . 4.510 3.443 2.844 4.270 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 38 VAL HB 1 39 ALA H . . 5.290 2.944 2.650 3.145 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 37 THR MG 1 40 THR H . . 3.980 2.559 1.921 3.482 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 37 THR HB 1 40 THR H . . 5.010 4.208 3.714 4.898 . 0 0 "[ . 1 . 2 . 3]" 1
291 1 38 VAL HA 1 40 THR H . . 6.000 4.299 3.752 5.078 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 40 THR H 1 42 ARG H . . 5.800 3.959 3.393 5.001 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 40 THR H 1 41 GLY H . . 3.910 2.115 1.838 2.608 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 41 GLY H 1 42 ARG H . . 4.260 2.661 2.267 3.258 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 42 ARG H 1 42 ARG HB3 . . 3.670 3.540 2.464 3.962 0.292 14 0 "[ . 1 . 2 . 3]" 1
296 1 37 THR H 1 42 ARG H . . 5.720 3.418 3.132 4.105 . 0 0 "[ . 1 . 2 . 3]" 1
297 1 9 VAL QG 1 42 ARG H . . 6.000 4.429 3.191 6.076 0.076 20 0 "[ . 1 . 2 . 3]" 1
298 1 42 ARG H 1 43 LEU HG . . 5.730 5.647 4.789 5.852 0.122 4 0 "[ . 1 . 2 . 3]" 1
299 1 36 VAL QG 1 44 THR H . . 4.940 4.369 3.960 4.901 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 45 VAL HB 1 46 THR H . . 4.760 4.100 3.982 4.201 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 31 VAL QG 1 46 THR H . . 5.200 3.523 2.623 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
302 1 31 VAL HA 1 48 ASP H . . 5.260 3.927 3.362 4.553 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 47 TYR QD 1 48 ASP H . . 5.580 3.297 2.813 3.805 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 48 ASP HA 1 50 LYS H . . 5.490 3.854 3.629 4.112 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 50 LYS H 1 51 GLN H . . 3.860 1.986 1.856 2.179 . 0 0 "[ . 1 . 2 . 3]" 1
306 1 50 LYS H 1 50 LYS HG3 . . 4.000 3.826 2.794 4.759 0.759 11 6 "[ * . *1+ . * .- *3]" 1
307 1 51 GLN H 1 52 VAL H . . 3.670 2.625 2.161 2.822 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 51 GLN H 1 52 VAL QG . . 5.430 4.010 3.645 4.293 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 51 GLN H 1 51 GLN HB3 . . 4.070 3.594 2.694 3.699 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 52 VAL H 1 52 VAL QG . . 4.120 2.440 2.348 2.544 . 0 0 "[ . 1 . 2 . 3]" 1
311 1 52 VAL QG 1 53 SER H . . 3.900 2.820 2.348 3.116 . 0 0 "[ . 1 . 2 . 3]" 1
312 1 52 VAL HB 1 53 SER H . . 5.000 1.976 1.777 2.209 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 52 VAL HA 1 53 SER H . . 3.480 2.682 2.456 2.934 . 0 0 "[ . 1 . 2 . 3]" 1
314 1 53 SER H 1 55 ILE HG13 . . 4.690 5.761 5.187 6.740 2.050 14 29 "[*************+************-* *]" 1
315 1 53 SER H 1 57 ILE H . . 5.450 5.374 4.906 5.676 0.226 2 0 "[ . 1 . 2 . 3]" 1
316 1 53 SER HB3 1 54 GLU H . . 5.230 3.512 1.768 3.853 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 55 ILE H 1 55 ILE MD . . 4.780 3.447 2.114 4.017 . 0 0 "[ . 1 . 2 . 3]" 1
318 1 55 ILE H 1 55 ILE HG13 . . 4.840 3.413 2.152 4.095 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 55 ILE H 1 55 ILE HB . . 4.010 2.250 2.101 2.551 . 0 0 "[ . 1 . 2 . 3]" 1
320 1 54 GLU H 1 55 ILE H . . 5.340 2.931 2.751 3.069 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 55 ILE H 1 56 THR HB . . 5.010 4.964 4.587 5.128 0.118 12 0 "[ . 1 . 2 . 3]" 1
322 1 55 ILE MG 1 56 THR H . . 4.290 3.081 2.660 3.735 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 56 THR H 1 56 THR MG . . 4.570 3.689 2.667 3.780 . 0 0 "[ . 1 . 2 . 3]" 1
324 1 55 ILE HB 1 56 THR H . . 4.070 2.871 2.568 3.235 . 0 0 "[ . 1 . 2 . 3]" 1
325 1 56 THR H 1 56 THR HB . . 3.660 2.308 2.013 2.593 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 56 THR H 1 58 GLN H . . 5.490 4.099 3.882 4.308 . 0 0 "[ . 1 . 2 . 3]" 1
327 1 54 GLU H 1 56 THR H . . 5.940 4.746 4.511 5.160 . 0 0 "[ . 1 . 2 . 3]" 1
328 1 57 ILE H 1 57 ILE MD . . 4.800 4.574 4.377 4.807 0.007 1 0 "[ . 1 . 2 . 3]" 1
329 1 57 ILE H 1 57 ILE HG13 . . 4.680 4.567 4.392 4.696 0.016 1 0 "[ . 1 . 2 . 3]" 1
330 1 57 ILE H 1 57 ILE MG . . 4.390 2.128 1.829 2.609 . 0 0 "[ . 1 . 2 . 3]" 1
331 1 57 ILE H 1 57 ILE HB . . 3.850 2.795 2.500 3.188 . 0 0 "[ . 1 . 2 . 3]" 1
332 1 54 GLU HA 1 57 ILE H . . 4.840 3.588 3.192 3.979 . 0 0 "[ . 1 . 2 . 3]" 1
333 1 55 ILE HA 1 57 ILE H . . 5.080 4.307 3.583 4.892 . 0 0 "[ . 1 . 2 . 3]" 1
334 1 56 THR HB 1 57 ILE H . . 4.290 3.034 2.672 3.896 . 0 0 "[ . 1 . 2 . 3]" 1
335 1 57 ILE H 1 58 GLN H . . 4.430 2.297 1.911 2.705 . 0 0 "[ . 1 . 2 . 3]" 1
336 1 56 THR H 1 57 ILE H . . 3.940 2.766 2.574 2.892 . 0 0 "[ . 1 . 2 . 3]" 1
337 1 57 ILE MG 1 58 GLN H . . 4.690 2.527 2.367 2.804 . 0 0 "[ . 1 . 2 . 3]" 1
338 1 59 GLU H 1 59 GLU HG3 . . 3.490 2.940 2.061 3.812 0.322 27 0 "[ . 1 . 2 . 3]" 1
339 1 58 GLN H 1 59 GLU H . . 4.480 2.937 2.741 3.171 . 0 0 "[ . 1 . 2 . 3]" 1
340 1 55 ILE MG 1 59 GLU H . . 4.990 4.020 3.543 4.701 . 0 0 "[ . 1 . 2 . 3]" 1
341 1 59 GLU H 1 62 ALA MB . . 5.380 4.613 4.374 4.861 . 0 0 "[ . 1 . 2 . 3]" 1
342 1 59 GLU H 1 59 GLU HB3 . . 3.900 3.547 2.505 3.654 . 0 0 "[ . 1 . 2 . 3]" 1
343 1 60 ARG H 1 61 ILE MD . . 5.480 4.820 3.790 5.418 . 0 0 "[ . 1 . 2 . 3]" 1
344 1 60 ARG H 1 60 ARG HG3 . . 5.440 4.334 2.733 4.894 . 0 0 "[ . 1 . 2 . 3]" 1
345 1 61 ILE H 1 61 ILE MD . . 4.320 3.259 2.176 4.007 . 0 0 "[ . 1 . 2 . 3]" 1
346 1 61 ILE H 1 61 ILE HG13 . . 4.520 2.597 2.204 3.845 . 0 0 "[ . 1 . 2 . 3]" 1
347 1 61 ILE H 1 61 ILE HB . . 4.170 2.422 2.322 2.584 . 0 0 "[ . 1 . 2 . 3]" 1
348 1 61 ILE MG 1 62 ALA H . . 4.340 3.376 3.152 3.574 . 0 0 "[ . 1 . 2 . 3]" 1
349 1 62 ALA H 1 62 ALA MB . . 3.670 2.193 2.142 2.246 . 0 0 "[ . 1 . 2 . 3]" 1
350 1 61 ILE HB 1 62 ALA H . . 4.200 2.772 2.614 2.999 . 0 0 "[ . 1 . 2 . 3]" 1
351 1 59 GLU HA 1 62 ALA H . . 4.920 3.759 3.021 4.553 . 0 0 "[ . 1 . 2 . 3]" 1
352 1 61 ILE H 1 62 ALA H . . 4.320 2.663 2.079 2.911 . 0 0 "[ . 1 . 2 . 3]" 1
353 1 60 ARG HA 1 62 ALA H . . 4.800 4.709 4.494 4.885 0.085 2 0 "[ . 1 . 2 . 3]" 1
354 1 63 ALA H 1 64 LEU QD . . 6.000 4.345 3.487 5.383 . 0 0 "[ . 1 . 2 . 3]" 1
355 1 61 ILE H 1 63 ALA H . . 5.850 4.131 3.716 4.528 . 0 0 "[ . 1 . 2 . 3]" 1
356 1 60 ARG HA 1 64 LEU H . . 4.220 4.237 3.882 4.369 0.149 4 0 "[ . 1 . 2 . 3]" 1
357 1 63 ALA H 1 64 LEU H . . 4.500 2.610 2.334 2.947 . 0 0 "[ . 1 . 2 . 3]" 1
358 1 64 LEU H 1 64 LEU QD . . 4.850 2.811 2.126 3.742 . 0 0 "[ . 1 . 2 . 3]" 1
359 1 61 ILE HA 1 64 LEU H . . 5.600 3.674 3.343 4.163 . 0 0 "[ . 1 . 2 . 3]" 1
360 1 64 LEU H 1 66 TYR H . . 4.800 3.967 3.633 4.248 . 0 0 "[ . 1 . 2 . 3]" 1
361 1 64 LEU QD 1 65 GLY H . . 5.750 4.252 4.076 4.498 . 0 0 "[ . 1 . 2 . 3]" 1
362 1 65 GLY H 1 66 TYR H . . 4.060 2.322 2.030 2.620 . 0 0 "[ . 1 . 2 . 3]" 1
363 1 64 LEU H 1 65 GLY H . . 4.250 2.684 2.451 2.888 . 0 0 "[ . 1 . 2 . 3]" 1
364 1 61 ILE MG 1 66 TYR H . . 4.400 3.655 3.150 4.088 . 0 0 "[ . 1 . 2 . 3]" 1
365 1 62 ALA HA 1 66 TYR H . . 4.750 3.352 2.764 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
366 1 9 VAL QG 1 67 THR H . . 4.710 3.370 2.664 4.496 . 0 0 "[ . 1 . 2 . 3]" 1
367 1 66 TYR HB3 1 67 THR H . . 4.850 2.106 1.855 2.379 . 0 0 "[ . 1 . 2 . 3]" 1
368 1 9 VAL HA 1 67 THR H . . 5.250 4.641 3.749 5.238 . 0 0 "[ . 1 . 2 . 3]" 1
369 1 66 TYR QD 1 67 THR H . . 5.370 3.981 3.618 4.341 . 0 0 "[ . 1 . 2 . 3]" 1
370 1 68 LEU H 1 68 LEU QD . . 4.450 2.755 1.768 3.874 . 0 0 "[ . 1 . 2 . 3]" 1
371 1 67 THR MG 1 68 LEU H . . 4.750 3.313 2.310 3.884 . 0 0 "[ . 1 . 2 . 3]" 1
372 1 68 LEU QD 1 69 ALA H . . 4.740 3.293 2.152 3.910 . 0 0 "[ . 1 . 2 . 3]" 1
373 1 9 VAL HA 1 69 ALA H . . 4.530 3.399 2.671 3.949 . 0 0 "[ . 1 . 2 . 3]" 1
374 1 69 ALA MB 1 70 GLU H . . 4.120 3.341 2.833 3.774 . 0 0 "[ . 1 . 2 . 3]" 1
375 1 69 ALA HA 1 70 GLU H . . 3.330 2.218 2.075 2.724 . 0 0 "[ . 1 . 2 . 3]" 1
376 1 70 GLU H 1 70 GLU HB3 . . 3.940 2.782 2.383 3.300 . 0 0 "[ . 1 . 2 . 3]" 1
377 1 70 GLU H 1 71 PRO HD3 . . 5.860 3.987 2.840 4.784 . 0 0 "[ . 1 . 2 . 3]" 1
378 1 13 ARG H 1 13 ARG HG3 . . 5.350 3.316 2.401 4.575 . 0 0 "[ . 1 . 2 . 3]" 1
379 1 8 GLN H 1 42 ARG HB3 . . 4.480 5.814 5.312 6.677 2.197 28 30 [-**************************+**] 1
380 1 8 GLN H 1 9 VAL QG . . 5.670 4.611 3.560 5.557 . 0 0 "[ . 1 . 2 . 3]" 1
381 1 8 GLN H 1 69 ALA H . . 5.440 3.511 3.075 4.511 . 0 0 "[ . 1 . 2 . 3]" 1
382 1 21 ILE H 1 21 ILE MG . . 4.700 3.745 3.614 3.855 . 0 0 "[ . 1 . 2 . 3]" 1
383 1 21 ILE H 1 21 ILE MD . . 4.960 2.746 2.283 3.496 . 0 0 "[ . 1 . 2 . 3]" 1
384 1 21 ILE H 1 64 LEU QD . . 5.010 3.971 3.022 5.166 0.156 19 0 "[ . 1 . 2 . 3]" 1
385 1 21 ILE H 1 21 ILE HB . . 3.750 2.402 2.153 2.686 . 0 0 "[ . 1 . 2 . 3]" 1
386 1 21 ILE H 1 22 GLU H . . 4.180 2.520 2.217 2.804 . 0 0 "[ . 1 . 2 . 3]" 1
387 1 18 ALA H 1 36 VAL QG . . 5.790 4.222 3.677 4.723 . 0 0 "[ . 1 . 2 . 3]" 1
388 1 17 CYS HB3 1 18 ALA H . . 4.890 3.737 2.356 4.430 . 0 0 "[ . 1 . 2 . 3]" 1
389 1 18 ALA H 1 36 VAL HB . . 5.570 5.634 5.224 5.785 0.215 22 0 "[ . 1 . 2 . 3]" 1
390 1 21 ILE MG 1 24 ALA H . . 5.650 4.904 4.378 5.613 . 0 0 "[ . 1 . 2 . 3]" 1
391 1 24 ALA H 1 64 LEU QD . . 5.330 5.427 3.681 6.389 1.059 14 7 "[ .* *1 +. ** - . * 3]" 1
392 1 24 ALA H 1 24 ALA MB . . 3.620 2.272 2.146 2.494 . 0 0 "[ . 1 . 2 . 3]" 1
393 1 21 ILE HA 1 24 ALA H . . 4.830 4.054 3.638 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
394 1 24 ALA H 1 25 LEU H . . 4.100 2.427 2.083 2.906 . 0 0 "[ . 1 . 2 . 3]" 1
395 1 23 ARG H 1 24 ALA H . . 4.360 2.727 2.538 2.929 . 0 0 "[ . 1 . 2 . 3]" 1
396 1 21 ILE MG 1 22 GLU H . . 4.900 3.032 2.677 3.728 . 0 0 "[ . 1 . 2 . 3]" 1
397 1 22 GLU H 1 36 VAL QG . . 5.370 3.340 2.667 5.134 . 0 0 "[ . 1 . 2 . 3]" 1
398 1 22 GLU H 1 22 GLU HG3 . . 4.550 3.789 2.310 4.433 . 0 0 "[ . 1 . 2 . 3]" 1
399 1 23 ARG H 1 23 ARG HB3 . . 3.990 2.570 2.345 3.647 . 0 0 "[ . 1 . 2 . 3]" 1
400 1 21 ILE HA 1 23 ARG H . . 5.970 4.707 4.194 5.032 . 0 0 "[ . 1 . 2 . 3]" 1
401 1 23 ARG H 1 25 LEU H . . 5.780 4.122 3.879 4.445 . 0 0 "[ . 1 . 2 . 3]" 1
402 1 13 ARG HB3 1 14 CYS H . . 5.100 3.968 2.137 4.674 . 0 0 "[ . 1 . 2 . 3]" 1
403 1 13 ARG HG3 1 14 CYS H . . 5.460 4.396 2.992 5.510 0.050 4 0 "[ . 1 . 2 . 3]" 1
404 1 13 ARG H 1 14 CYS H . . 4.900 3.454 1.791 4.623 . 0 0 "[ . 1 . 2 . 3]" 1
405 1 18 ALA MB 1 19 SER H . . 3.940 2.768 2.487 3.107 . 0 0 "[ . 1 . 2 . 3]" 1
406 1 17 CYS HA 1 19 SER H . . 3.680 3.780 3.442 3.909 0.229 14 0 "[ . 1 . 2 . 3]" 1
407 1 45 VAL H 1 45 VAL QG . . 4.200 2.387 2.242 2.534 . 0 0 "[ . 1 . 2 . 3]" 1
408 1 21 ILE H 1 21 ILE HG13 . . 5.070 3.964 3.532 4.378 . 0 0 "[ . 1 . 2 . 3]" 1
409 1 2 LEU H 1 46 THR MG . . 5.090 5.100 4.023 5.247 0.157 23 0 "[ . 1 . 2 . 3]" 1
410 1 2 LEU H 1 3 LYS H . . 4.650 4.511 4.119 4.650 . 2 0 "[ . 1 . 2 . 3]" 1
411 1 5 GLN H 1 45 VAL H . . 4.930 2.775 2.633 2.948 . 0 0 "[ . 1 . 2 . 3]" 1
412 1 7 MET H 1 43 LEU H . . 4.990 2.937 2.666 3.295 . 0 0 "[ . 1 . 2 . 3]" 1
413 1 7 MET H 1 43 LEU QD . . 6.000 4.690 4.385 4.955 . 0 0 "[ . 1 . 2 . 3]" 1
414 1 8 GLN H 1 43 LEU H . . 5.510 5.146 4.887 5.545 0.035 28 0 "[ . 1 . 2 . 3]" 1
415 1 8 GLN H 1 70 GLU HA . . 5.770 3.931 3.181 4.843 . 0 0 "[ . 1 . 2 . 3]" 1
416 1 8 GLN H 1 8 GLN HB3 . . 3.990 3.381 2.360 3.725 . 0 0 "[ . 1 . 2 . 3]" 1
417 1 9 VAL H 1 42 ARG HA . . 3.760 3.419 2.730 3.863 0.103 8 0 "[ . 1 . 2 . 3]" 1
418 1 3 LYS H 1 4 THR H . . 5.620 4.434 4.268 4.611 . 0 0 "[ . 1 . 2 . 3]" 1
419 1 10 GLY H 1 67 THR HB . . 6.000 4.830 3.617 6.007 0.007 14 0 "[ . 1 . 2 . 3]" 1
420 1 9 VAL QG 1 12 MET H . . 5.400 2.668 2.141 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
421 1 9 VAL HB 1 12 MET H . . 5.180 5.211 4.217 5.442 0.262 25 0 "[ . 1 . 2 . 3]" 1
422 1 12 MET H 1 41 GLY QA . . 4.880 4.429 3.654 5.298 0.418 17 0 "[ . 1 . 2 . 3]" 1
423 1 12 MET H 1 66 TYR QE . . 6.000 4.953 3.568 6.056 0.056 17 0 "[ . 1 . 2 . 3]" 1
424 1 17 CYS H 1 18 ALA H . . 3.950 2.813 2.015 3.362 . 0 0 "[ . 1 . 2 . 3]" 1
425 1 18 ALA H 1 19 SER H . . 4.480 2.862 2.540 3.045 . 0 0 "[ . 1 . 2 . 3]" 1
426 1 18 ALA H 1 38 VAL QG . . 5.700 3.542 2.237 4.528 . 0 0 "[ . 1 . 2 . 3]" 1
427 1 19 SER H 1 20 SER H . . 4.250 2.636 2.274 3.089 . 0 0 "[ . 1 . 2 . 3]" 1
428 1 20 SER H 1 23 ARG H . . 4.700 4.816 4.617 4.907 0.207 6 0 "[ . 1 . 2 . 3]" 1
429 1 20 SER H 1 21 ILE HB . . 5.040 4.765 4.468 5.053 0.013 12 0 "[ . 1 . 2 . 3]" 1
430 1 25 LEU H 1 60 ARG HG3 . . 4.280 5.482 4.581 6.803 2.523 6 27 "[***-*+ ************** *******3]" 1
431 1 25 LEU HA 1 28 LEU H . . 4.580 3.402 3.088 4.206 . 0 0 "[ . 1 . 2 . 3]" 1
432 1 31 VAL H 1 52 VAL QG . . 4.300 3.631 2.587 4.738 0.438 12 0 "[ . 1 . 2 . 3]" 1
433 1 31 VAL H 1 31 VAL HB . . 4.050 2.976 2.299 3.976 . 0 0 "[ . 1 . 2 . 3]" 1
434 1 33 GLU H 1 47 TYR HA . . 6.000 4.772 4.215 5.466 . 0 0 "[ . 1 . 2 . 3]" 1
435 1 33 GLU H 1 33 GLU HG3 . . 5.640 4.362 3.316 5.253 . 0 0 "[ . 1 . 2 . 3]" 1
436 1 34 ALA H 1 35 SER HA . . 5.210 4.997 4.660 5.146 . 0 0 "[ . 1 . 2 . 3]" 1
437 1 34 ALA H 1 35 SER H . . 6.000 4.402 4.067 4.526 . 0 0 "[ . 1 . 2 . 3]" 1
438 1 35 SER H 1 45 VAL HA . . 4.770 3.745 3.517 3.988 . 0 0 "[ . 1 . 2 . 3]" 1
439 1 37 THR H 1 42 ARG HB3 . . 4.850 5.509 4.648 6.151 1.301 21 19 "[* ***** ** *-*. * **+ * .* * *]" 1
440 1 38 VAL H 1 39 ALA H . . 4.940 2.708 2.128 2.917 . 0 0 "[ . 1 . 2 . 3]" 1
441 1 36 VAL QG 1 38 VAL H . . 6.000 3.525 2.373 4.779 . 0 0 "[ . 1 . 2 . 3]" 1
442 1 39 ALA H 1 40 THR H . . 5.860 2.929 2.766 3.086 . 0 0 "[ . 1 . 2 . 3]" 1
443 1 37 THR HA 1 39 ALA H . . 6.000 3.819 3.281 4.268 . 0 0 "[ . 1 . 2 . 3]" 1
444 1 38 VAL HA 1 41 GLY H . . 3.750 3.306 2.985 3.738 . 0 0 "[ . 1 . 2 . 3]" 1
445 1 39 ALA MB 1 41 GLY H . . 5.780 4.396 4.109 4.752 . 0 0 "[ . 1 . 2 . 3]" 1
446 1 38 VAL HA 1 42 ARG H . . 5.090 4.368 3.980 5.109 0.019 4 0 "[ . 1 . 2 . 3]" 1
447 1 8 GLN HA 1 43 LEU H . . 5.880 3.873 3.492 4.437 . 0 0 "[ . 1 . 2 . 3]" 1
448 1 9 VAL QG 1 43 LEU H . . 5.320 3.806 3.214 4.534 . 0 0 "[ . 1 . 2 . 3]" 1
449 1 36 VAL HA 1 44 THR H . . 4.940 3.666 3.289 4.031 . 0 0 "[ . 1 . 2 . 3]" 1
450 1 37 THR H 1 44 THR H . . 5.270 4.883 4.073 5.251 . 0 0 "[ . 1 . 2 . 3]" 1
451 1 6 GLN HB3 1 45 VAL H . . 5.550 5.847 4.211 6.601 1.051 8 18 "[ * .**+*** ** **** .***-*]" 1
452 1 46 THR H 1 47 TYR HA . . 6.000 5.145 4.984 5.334 . 0 0 "[ . 1 . 2 . 3]" 1
453 1 34 ALA MB 1 46 THR H . . 5.540 3.211 2.693 3.801 . 0 0 "[ . 1 . 2 . 3]" 1
454 1 45 VAL QG 1 46 THR H . . 4.200 2.469 2.315 2.785 . 0 0 "[ . 1 . 2 . 3]" 1
455 1 5 GLN H 1 47 TYR H . . 5.950 5.437 4.992 5.794 . 0 0 "[ . 1 . 2 . 3]" 1
456 1 47 TYR H 1 47 TYR QD . . 4.890 3.169 2.601 3.526 . 0 0 "[ . 1 . 2 . 3]" 1
457 1 46 THR MG 1 47 TYR H . . 4.450 2.878 2.606 3.290 . 0 0 "[ . 1 . 2 . 3]" 1
458 1 48 ASP H 1 50 LYS H . . 4.730 4.889 4.807 4.953 0.223 1 0 "[ . 1 . 2 . 3]" 1
459 1 50 LYS H 1 52 VAL H . . 2.900 2.988 2.861 3.076 0.176 10 0 "[ . 1 . 2 . 3]" 1
460 1 49 PRO HA 1 51 GLN H . . 6.000 4.788 4.558 5.228 . 0 0 "[ . 1 . 2 . 3]" 1
461 1 49 PRO HA 1 52 VAL H . . 4.690 3.737 3.463 4.727 0.037 6 0 "[ . 1 . 2 . 3]" 1
462 1 53 SER H 1 56 THR H . . 3.050 3.062 2.911 3.248 0.198 12 0 "[ . 1 . 2 . 3]" 1
463 1 54 GLU H 1 54 GLU HB3 . . 3.930 2.735 2.344 3.621 . 0 0 "[ . 1 . 2 . 3]" 1
464 1 55 ILE H 1 56 THR H . . 3.910 2.921 2.767 3.118 . 0 0 "[ . 1 . 2 . 3]" 1
465 1 55 ILE HA 1 59 GLU H . . 4.360 3.705 3.039 4.355 . 0 0 "[ . 1 . 2 . 3]" 1
466 1 59 GLU H 1 60 ARG H . . 4.300 2.830 2.561 3.023 . 0 0 "[ . 1 . 2 . 3]" 1
467 1 59 GLU HA 1 61 ILE H . . 6.000 4.596 3.584 5.085 . 0 0 "[ . 1 . 2 . 3]" 1
468 1 58 GLN HA 1 61 ILE H . . 5.340 3.583 3.176 3.936 . 0 0 "[ . 1 . 2 . 3]" 1
469 1 60 ARG H 1 61 ILE H . . 4.400 2.556 2.062 2.850 . 0 0 "[ . 1 . 2 . 3]" 1
470 1 61 ILE H 1 61 ILE MG . . 4.370 3.791 3.745 3.841 . 0 0 "[ . 1 . 2 . 3]" 1
471 1 61 ILE H 1 62 ALA MB . . 5.110 4.279 3.731 4.540 . 0 0 "[ . 1 . 2 . 3]" 1
472 1 62 ALA H 1 63 ALA H . . 4.210 2.762 2.500 2.960 . 0 0 "[ . 1 . 2 . 3]" 1
473 1 60 ARG HA 1 63 ALA H . . 4.590 3.739 3.306 4.621 0.031 3 0 "[ . 1 . 2 . 3]" 1
474 1 59 GLU HA 1 63 ALA H . . 5.590 3.911 3.185 4.733 . 0 0 "[ . 1 . 2 . 3]" 1
475 1 61 ILE HA 1 63 ALA H . . 5.890 4.415 3.875 5.055 . 0 0 "[ . 1 . 2 . 3]" 1
476 1 59 GLU HB3 1 63 ALA H . . 4.980 5.276 4.257 6.413 1.433 14 12 "[ -*** * +* * * * . * *]" 1
477 1 62 ALA MB 1 63 ALA H . . 3.460 2.702 2.346 3.176 . 0 0 "[ . 1 . 2 . 3]" 1
478 1 64 LEU H 1 65 GLY HA2 . . 5.890 5.016 4.756 5.227 . 0 0 "[ . 1 . 2 . 3]" 1
479 1 60 ARG HG3 1 64 LEU H . . 4.660 5.559 4.448 7.073 2.413 3 22 "[**+** * *1*- .* ********* ***]" 1
480 1 61 ILE MG 1 65 GLY H . . 6.000 5.055 4.380 5.520 . 0 0 "[ . 1 . 2 . 3]" 1
481 1 62 ALA HA 1 65 GLY H . . 4.860 3.755 3.260 4.322 . 0 0 "[ . 1 . 2 . 3]" 1
482 1 66 TYR H 1 67 THR H . . 6.000 4.412 4.218 4.527 . 0 0 "[ . 1 . 2 . 3]" 1
483 1 61 ILE HA 1 66 TYR H . . 5.870 4.405 4.107 4.784 . 0 0 "[ . 1 . 2 . 3]" 1
484 1 11 GLY H 1 67 THR H . . 5.430 5.149 3.897 5.517 0.087 8 0 "[ . 1 . 2 . 3]" 1
485 1 67 THR H 1 68 LEU H . . 4.690 4.351 4.073 4.475 . 0 0 "[ . 1 . 2 . 3]" 1
486 1 61 ILE MG 1 68 LEU H . . 5.150 3.525 2.593 4.482 . 0 0 "[ . 1 . 2 . 3]" 1
487 1 10 GLY H 1 69 ALA H . . 6.000 5.044 4.382 5.806 . 0 0 "[ . 1 . 2 . 3]" 1
488 1 9 VAL QG 1 69 ALA H . . 5.080 3.962 2.981 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
489 1 70 GLU H 1 71 PRO HA . . 4.530 4.401 3.598 4.741 0.211 13 0 "[ . 1 . 2 . 3]" 1
490 1 17 CYS HA 1 20 SER H . . 4.020 3.227 2.712 4.031 0.011 29 0 "[ . 1 . 2 . 3]" 1
491 1 20 SER H 1 64 LEU QD . . 5.630 4.430 3.591 5.107 . 0 0 "[ . 1 . 2 . 3]" 1
492 1 20 SER HA 1 22 GLU H . . 4.750 4.757 4.091 4.875 0.125 9 0 "[ . 1 . 2 . 3]" 1
493 1 19 SER HA 1 22 GLU H . . 4.300 3.294 2.916 3.849 . 0 0 "[ . 1 . 2 . 3]" 1
494 1 22 GLU H 1 60 ARG HD3 . . 5.900 7.079 5.542 8.282 2.382 7 24 "[** ** +***** *.* *****-*** ***]" 1
495 1 19 SER HA 1 23 ARG H . . 5.020 3.397 2.756 4.205 . 0 0 "[ . 1 . 2 . 3]" 1
496 1 23 ARG H 1 24 ALA MB . . 6.000 4.429 4.175 4.856 . 0 0 "[ . 1 . 2 . 3]" 1
497 1 24 ALA H 1 25 LEU HB3 . . 6.000 4.667 4.258 5.152 . 0 0 "[ . 1 . 2 . 3]" 1
498 1 49 PRO HD3 1 50 LYS H . . 5.210 4.256 4.125 4.403 . 0 0 "[ . 1 . 2 . 3]" 1
499 1 16 ALA H 1 17 CYS H . . 4.880 2.990 1.976 4.611 . 0 0 "[ . 1 . 2 . 3]" 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 14
_Distance_constraint_stats_list.Viol_count 203
_Distance_constraint_stats_list.Viol_total 1424.541
_Distance_constraint_stats_list.Viol_max 1.376
_Distance_constraint_stats_list.Viol_rms 0.2199
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1131
_Distance_constraint_stats_list.Viol_average_violations_only 0.2339
_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 5 GLN 5.593 0.438 8 0 "[ . 1 . 2 . 3]"
1 7 MET 3.815 0.552 13 1 "[ . 1 + . 2 . 3]"
1 8 GLN 13.836 1.346 4 7 "[ +** 1 -. ** . *3]"
1 10 GLY 4.613 1.376 14 1 "[ . 1 +. 2 . 3]"
1 33 GLU 0.391 0.370 6 0 "[ . 1 . 2 . 3]"
1 35 SER 9.094 0.500 14 0 "[ . 1 . 2 . 3]"
1 37 THR 10.142 1.050 4 4 "[ +* *1 . 2 . -]"
1 42 ARG 10.142 1.050 4 4 "[ +* *1 . 2 . -]"
1 43 LEU 3.815 0.552 13 1 "[ . 1 + . 2 . 3]"
1 44 THR 9.094 0.500 14 0 "[ . 1 . 2 . 3]"
1 45 VAL 5.593 0.438 8 0 "[ . 1 . 2 . 3]"
1 46 THR 0.391 0.370 6 0 "[ . 1 . 2 . 3]"
1 67 THR 4.613 1.376 14 1 "[ . 1 +. 2 . 3]"
1 69 ALA 13.836 1.346 4 7 "[ +** 1 -. ** . *3]"
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 7 MET H 1 43 LEU O . . 2.000 2.021 1.791 2.552 0.552 13 1 "[ . 1 + . 2 . 3]" 2
2 1 7 MET N 1 43 LEU O . . 3.000 2.983 2.793 3.433 0.433 13 0 "[ . 1 . 2 . 3]" 2
3 1 5 GLN H 1 45 VAL O . . 2.000 2.178 1.943 2.438 0.438 8 0 "[ . 1 . 2 . 3]" 2
4 1 5 GLN N 1 45 VAL O . . 3.000 2.923 2.821 3.100 0.100 8 0 "[ . 1 . 2 . 3]" 2
5 1 37 THR O 1 42 ARG H . . 2.000 2.195 1.925 3.050 1.050 4 4 "[ +* *1 . 2 . -]" 2
6 1 37 THR O 1 42 ARG N . . 3.000 3.127 2.921 3.615 0.615 9 3 "[ *. +1 . 2 . -]" 2
7 1 35 SER O 1 44 THR H . . 2.000 2.210 1.990 2.500 0.500 14 0 "[ . 1 . 2 . 3]" 2
8 1 35 SER O 1 44 THR N . . 3.000 3.072 2.851 3.414 0.414 23 0 "[ . 1 . 2 . 3]" 2
9 1 33 GLU O 1 46 THR H . . 2.000 1.880 1.767 2.370 0.370 6 0 "[ . 1 . 2 . 3]" 2
10 1 33 GLU O 1 46 THR N . . 3.000 2.783 2.737 2.940 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 8 GLN H 1 69 ALA O . . 2.000 2.221 1.822 3.346 1.346 4 7 "[ +-* 1 *. ** . *3]" 2
12 1 8 GLN N 1 69 ALA O . . 3.000 3.169 2.816 4.135 1.135 4 5 "[ +. 1 -. ** . *3]" 2
13 1 10 GLY H 1 67 THR O . . 2.000 2.013 1.800 3.376 1.376 14 1 "[ . 1 +. 2 . 3]" 2
14 1 10 GLY N 1 67 THR O . . 3.000 2.993 2.807 4.350 1.350 14 1 "[ . 1 +. 2 . 3]" 2
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