NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
521852 |
2l71   |
17331 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l71
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 401
_Distance_constraint_stats_list.Viol_count 2772
_Distance_constraint_stats_list.Viol_total 30073.750
_Distance_constraint_stats_list.Viol_max 4.290
_Distance_constraint_stats_list.Viol_rms 0.5948
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3333
_Distance_constraint_stats_list.Viol_average_violations_only 0.7233
_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 TYR 187.544 4.132 12 15 [******-****+***]
1 2 ALA 44.732 2.095 1 15 [+**-***********]
1 3 GLU 71.267 4.132 12 15 [-**********+***]
1 4 GLY 62.645 2.237 8 15 [*******+*****-*]
1 5 THR 153.372 3.533 1 15 [+***********-**]
1 6 PHE 200.275 3.407 7 15 [******+*****-**]
1 7 ILE 92.956 2.094 5 15 [****+*******-**]
1 8 SER 26.575 1.688 5 10 "[*** +* **- **.]"
1 9 ASP 35.934 1.521 3 14 "[*-+**** *******]"
1 10 TYR 219.528 4.290 10 15 [*********+***-*]
1 11 SER 101.547 2.239 5 15 [*-**+**********]
1 12 ILE 124.308 2.239 5 15 [*-**+**********]
1 13 ALA 83.519 2.929 10 15 [****-****+*****]
1 14 MET 175.298 4.290 10 15 [*********+***-*]
1 15 ASP 24.552 1.628 5 12 "[* **+***-* * **]"
1 16 LYS 36.934 2.466 6 14 "[** **+**-******]"
1 17 ILE 82.745 2.466 6 15 [*****+*****-***]
1 18 HIS 35.347 1.213 4 15 [***+********-**]
1 19 GLN 21.480 1.289 3 10 "[* +** *-*** *]"
1 20 GLN 66.425 2.965 7 15 [******+***-****]
1 21 ASP 31.107 1.686 2 15 [-+*************]
1 22 PHE 91.226 3.098 13 15 [***********-+**]
1 23 VAL 95.584 2.965 7 15 [******+****-***]
1 24 ASN 50.389 1.840 7 15 [-*****+********]
1 25 TRP 235.824 3.403 13 15 [-***********+**]
1 26 LEU 208.602 3.784 14 15 [*******-*****+*]
1 27 LEU 8.705 0.599 6 2 "[ .+ 1 - .]"
1 28 ALA 45.388 2.936 11 14 "[**- ******+****]"
1 29 GLN 183.007 3.784 14 15 [-************+*]
1 30 LYS 96.652 3.263 12 15 [**********-+***]
1 31 GLY 35.534 1.530 3 15 [**+*******-****]
1 32 LYS 133.767 3.263 12 15 [*********-*+***]
1 33 LYS 86.340 1.608 15 15 [***********-**+]
1 34 ASN 109.284 3.499 7 15 [**-***+********]
1 35 ASP 71.511 2.125 14 15 [*-***********+*]
1 36 TRP 127.624 2.595 15 15 [***********-**+]
1 37 LYS 72.340 2.558 13 15 [****-*******+**]
1 38 HIS 106.693 3.499 7 15 [****-*+********]
1 39 ASN 25.013 1.558 8 15 [****-**+*******]
1 40 ILE 47.106 2.443 10 15 [-********+*****]
1 41 THR 24.844 2.443 10 13 "[ * ******+*-***]"
1 42 GLN 1.494 0.401 11 0 "[ . 1 .]"
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 TYR HA 1 1 TYR QE . . 5.530 4.585 4.391 4.729 . 0 0 "[ . 1 .]" 1
2 1 1 TYR HA 1 2 ALA H . . 2.400 2.538 2.452 2.636 0.236 7 0 "[ . 1 .]" 1
3 1 1 TYR HA 1 3 GLU H . . 4.230 4.726 4.304 5.524 1.294 4 8 "[ +**-* * **]" 1
4 1 1 TYR QB 1 1 TYR QE . . 4.530 3.997 3.971 4.005 . 0 0 "[ . 1 .]" 1
5 1 1 TYR QB 1 2 ALA H . . 2.400 2.503 2.403 2.672 0.272 2 0 "[ . 1 .]" 1
6 1 1 TYR QD 1 2 ALA H . . 5.610 3.893 3.463 4.080 . 0 0 "[ . 1 .]" 1
7 1 1 TYR QD 1 2 ALA HA . . 6.110 6.125 5.885 6.222 0.112 11 0 "[ . 1 .]" 1
8 1 1 TYR QD 1 4 GLY QA . . 7.230 7.655 5.358 9.467 2.237 8 9 "[* *-* +** **]" 1
9 1 1 TYR QD 1 5 THR MG . . 7.560 6.668 4.161 9.001 1.441 1 3 "[+ - * 1 .]" 1
10 1 1 TYR QD 1 6 PHE QB . . 5.410 7.796 5.999 8.817 3.407 7 15 [******+******-*] 1
11 1 1 TYR QE 1 2 ALA HA . . 6.580 8.194 8.028 8.288 1.708 3 15 [**+-***********] 1
12 1 1 TYR QE 1 3 GLU HA . . 5.090 8.451 7.577 9.222 4.132 12 15 [***********+*-*] 1
13 1 1 TYR QE 1 5 THR MG . . 7.260 8.316 5.753 10.793 3.533 1 9 "[+ *** *-* **]" 1
14 1 1 TYR QE 1 6 PHE QB . . 7.890 9.454 7.287 10.738 2.848 7 12 "[*** -*+****** .]" 1
15 1 2 ALA H 1 2 ALA MB . . 3.420 2.322 2.260 2.501 . 0 0 "[ . 1 .]" 1
16 1 2 ALA H 1 5 THR MG . . 4.600 5.325 4.725 6.695 2.095 1 11 "[+**-** * * ***]" 1
17 1 2 ALA HA 1 3 GLU H . . 3.330 3.009 2.364 3.686 0.356 7 0 "[ . 1 .]" 1
18 1 2 ALA MB 1 3 GLU H . . 3.420 3.269 2.401 3.864 0.444 9 0 "[ . 1 .]" 1
19 1 3 GLU H 1 3 GLU HB2 . . 2.400 2.580 2.479 2.680 0.280 8 0 "[ . 1 .]" 1
20 1 3 GLU H 1 3 GLU HB3 . . 2.400 2.585 2.528 2.641 0.241 2 0 "[ . 1 .]" 1
21 1 3 GLU H 1 3 GLU QG . . 4.000 4.079 4.037 4.149 0.149 9 0 "[ . 1 .]" 1
22 1 3 GLU H 1 5 THR MG . . 5.560 5.365 4.999 6.068 0.508 1 1 "[+ . 1 .]" 1
23 1 3 GLU HA 1 5 THR H . . 4.850 4.055 3.418 4.792 . 0 0 "[ . 1 .]" 1
24 1 3 GLU HA 1 6 PHE H . . 4.230 4.085 3.423 4.569 0.339 5 0 "[ . 1 .]" 1
25 1 3 GLU HA 1 6 PHE QD . . 5.640 2.748 2.370 3.854 . 0 0 "[ . 1 .]" 1
26 1 4 GLY H 1 5 THR H . . 2.430 3.335 2.494 4.014 1.584 13 14 [****.*******+-*] 1
27 1 4 GLY H 1 6 PHE H . . 2.650 3.495 2.666 3.983 1.333 13 11 "[ **-.** ***+**]" 1
28 1 4 GLY QA 1 5 THR H . . 4.070 2.737 2.427 2.921 . 0 0 "[ . 1 .]" 1
29 1 4 GLY QA 1 6 PHE H . . 2.710 4.145 3.651 4.701 1.991 14 15 [-************+*] 1
30 1 4 GLY QA 1 6 PHE QD . . 6.020 4.577 3.705 5.454 . 0 0 "[ . 1 .]" 1
31 1 5 THR H 1 5 THR HA . . 2.770 2.862 2.712 3.003 0.233 1 0 "[ . 1 .]" 1
32 1 5 THR H 1 5 THR HB . . 3.700 3.610 2.529 3.736 0.036 3 0 "[ . 1 .]" 1
33 1 5 THR H 1 5 THR MG . . 3.420 2.382 2.277 2.642 . 0 0 "[ . 1 .]" 1
34 1 5 THR H 1 6 PHE H . . 2.400 2.808 2.577 3.201 0.801 13 2 "[ - . 1 + .]" 1
35 1 5 THR H 1 6 PHE HA . . 5.500 5.288 4.905 5.599 0.099 13 0 "[ . 1 .]" 1
36 1 5 THR H 1 6 PHE QB . . 3.810 5.007 4.778 5.366 1.556 13 15 [-***********+**] 1
37 1 5 THR H 1 7 ILE H . . 4.600 4.278 3.826 5.422 0.822 1 1 "[+ . 1 .]" 1
38 1 5 THR HA 1 6 PHE H . . 3.790 3.636 3.103 3.707 . 0 0 "[ . 1 .]" 1
39 1 5 THR HA 1 6 PHE QD . . 4.870 5.704 4.945 5.961 1.091 8 14 "[ **-***+*******]" 1
40 1 5 THR HA 1 6 PHE QE . . 5.280 6.985 6.256 7.215 1.935 14 15 [********-****+*] 1
41 1 5 THR HA 1 8 SER H . . 5.500 3.424 2.889 5.701 0.201 1 0 "[ . 1 .]" 1
42 1 5 THR HB 1 6 PHE H . . 3.830 3.871 3.384 4.639 0.809 1 1 "[+ . 1 .]" 1
43 1 5 THR HB 1 8 SER H . . 5.000 5.214 4.573 6.070 1.070 9 3 "[* . -+1 .]" 1
44 1 5 THR MG 1 6 PHE H . . 3.570 4.015 2.386 4.491 0.921 1 11 "[+**** ** ***- .]" 1
45 1 5 THR MG 1 6 PHE QD . . 6.570 5.450 2.848 5.929 . 0 0 "[ . 1 .]" 1
46 1 5 THR MG 1 6 PHE QE . . 7.260 6.496 2.733 7.199 . 0 0 "[ . 1 .]" 1
47 1 5 THR MG 1 7 ILE H . . 3.760 5.333 4.493 5.588 1.828 13 15 [********-***+**] 1
48 1 6 PHE H 1 6 PHE QB . . 3.280 2.505 2.427 2.636 . 0 0 "[ . 1 .]" 1
49 1 6 PHE H 1 6 PHE QD . . 5.120 2.673 2.500 3.212 . 0 0 "[ . 1 .]" 1
50 1 6 PHE H 1 7 ILE H . . 2.400 2.861 2.568 3.594 1.194 1 2 "[+ . 1 - .]" 1
51 1 6 PHE HA 1 7 ILE H . . 5.500 3.548 2.543 3.640 . 0 0 "[ . 1 .]" 1
52 1 6 PHE HA 1 10 TYR H . . 2.960 2.966 2.428 4.387 1.427 1 4 "[+ - * 1 * .]" 1
53 1 6 PHE QB 1 7 ILE H . . 3.340 3.555 2.586 4.001 0.661 1 1 "[+ . 1 .]" 1
54 1 6 PHE QD 1 7 ILE HA . . 6.480 3.596 2.756 6.162 . 0 0 "[ . 1 .]" 1
55 1 6 PHE QD 1 7 ILE HB . . 5.270 5.195 4.869 6.594 1.324 1 3 "[+ . *-1 .]" 1
56 1 6 PHE QD 1 7 ILE MD . . 6.290 4.719 4.401 6.335 0.045 1 0 "[ . 1 .]" 1
57 1 6 PHE QD 1 7 ILE QG . . 5.300 3.499 2.936 5.375 0.075 1 0 "[ . 1 .]" 1
58 1 6 PHE QD 1 7 ILE MG . . 6.730 5.109 4.617 6.976 0.246 1 0 "[ . 1 .]" 1
59 1 6 PHE QD 1 8 SER H . . 5.520 5.496 5.220 6.316 0.796 8 3 "[- . +*1 .]" 1
60 1 6 PHE QD 1 10 TYR QD . . 7.490 4.970 3.301 7.864 0.374 8 0 "[ . 1 .]" 1
61 1 6 PHE QD 1 10 TYR QE . . 8.270 5.078 2.578 8.455 0.185 8 0 "[ . 1 .]" 1
62 1 6 PHE QE 1 7 ILE MD . . 6.270 4.217 3.296 7.968 1.698 1 2 "[+ . - 1 .]" 1
63 1 6 PHE QE 1 7 ILE QG . . 5.460 3.363 2.416 7.253 1.793 1 3 "[+ . *-1 .]" 1
64 1 6 PHE QE 1 7 ILE MG . . 6.980 5.216 4.203 8.740 1.760 1 3 "[+ . *-1 .]" 1
65 1 6 PHE QE 1 10 TYR QD . . 8.120 6.681 3.129 9.728 1.608 8 1 "[ . + 1 .]" 1
66 1 7 ILE H 1 7 ILE HB . . 3.050 2.554 2.457 2.612 . 0 0 "[ . 1 .]" 1
67 1 7 ILE H 1 7 ILE MD . . 3.420 3.709 3.483 3.799 0.379 4 0 "[ . 1 .]" 1
68 1 7 ILE H 1 7 ILE QG . . 2.400 2.310 2.244 2.540 0.140 1 0 "[ . 1 .]" 1
69 1 7 ILE H 1 7 ILE MG . . 3.420 3.857 3.813 3.881 0.461 7 0 "[ . 1 .]" 1
70 1 7 ILE HB 1 9 ASP H . . 4.760 5.380 4.938 6.281 1.521 3 7 "[ *+ -* *1 **.]" 1
71 1 7 ILE MG 1 9 ASP H . . 4.570 5.435 4.875 6.075 1.505 3 14 "[-*+**** *******]" 1
72 1 7 ILE MG 1 10 TYR QD . . 6.450 6.394 3.843 8.544 2.094 5 7 "[*** + -1 **.]" 1
73 1 8 SER H 1 8 SER QB . . 2.400 2.365 2.300 2.560 0.160 9 0 "[ . 1 .]" 1
74 1 8 SER H 1 9 ASP H . . 2.770 2.925 2.629 3.647 0.877 3 3 "[ -+ . 1 *.]" 1
75 1 8 SER H 1 10 TYR H . . 4.850 4.399 3.682 5.614 0.764 13 1 "[ . 1 + .]" 1
76 1 8 SER HA 1 9 ASP H . . 3.580 3.684 3.634 3.716 0.136 13 0 "[ . 1 .]" 1
77 1 8 SER QB 1 9 ASP H . . 2.900 2.405 2.299 2.646 . 0 0 "[ . 1 .]" 1
78 1 8 SER QB 1 10 TYR H . . 4.540 4.542 4.009 4.960 0.420 9 0 "[ . 1 .]" 1
79 1 8 SER QB 1 10 TYR QD . . 5.300 6.133 5.358 6.988 1.688 5 9 "[*** +* *- **.]" 1
80 1 9 ASP H 1 9 ASP QB . . 3.280 2.664 2.306 2.927 . 0 0 "[ . 1 .]" 1
81 1 9 ASP H 1 10 TYR H . . 2.400 2.671 2.463 2.859 0.459 9 0 "[ . 1 .]" 1
82 1 9 ASP HA 1 10 TYR H . . 4.970 3.387 2.547 3.721 . 0 0 "[ . 1 .]" 1
83 1 9 ASP QB 1 10 TYR H . . 3.990 3.005 2.274 4.133 0.143 3 0 "[ . 1 .]" 1
84 1 9 ASP QB 1 11 SER H . . 3.840 3.992 3.223 5.281 1.441 3 3 "[ *+ . -1 .]" 1
85 1 10 TYR H 1 10 TYR QB . . 2.400 3.356 2.916 3.576 1.176 15 15 [************-*+] 1
86 1 10 TYR H 1 10 TYR QD . . 5.680 3.541 3.014 3.971 . 0 0 "[ . 1 .]" 1
87 1 10 TYR H 1 11 SER H . . 4.600 3.787 2.410 4.572 . 0 0 "[ . 1 .]" 1
88 1 10 TYR HA 1 10 TYR QD . . 4.560 2.628 2.487 2.827 . 0 0 "[ . 1 .]" 1
89 1 10 TYR HA 1 10 TYR QE . . 5.220 4.479 4.376 4.541 . 0 0 "[ . 1 .]" 1
90 1 10 TYR HA 1 11 SER H . . 4.540 3.682 3.574 3.736 . 0 0 "[ . 1 .]" 1
91 1 10 TYR QB 1 11 SER H . . 2.400 2.328 2.201 2.533 0.133 11 0 "[ . 1 .]" 1
92 1 10 TYR QD 1 11 SER H . . 5.610 4.170 4.063 4.371 . 0 0 "[ . 1 .]" 1
93 1 10 TYR QD 1 11 SER HA . . 5.150 6.193 6.109 6.260 1.110 5 15 [-***+**********] 1
94 1 10 TYR QD 1 11 SER QB . . 5.240 5.524 4.969 6.104 0.864 14 4 "[ . - * *+.]" 1
95 1 10 TYR QD 1 12 ILE HA . . 7.630 7.447 5.812 8.337 0.707 11 2 "[ - . 1+ .]" 1
96 1 10 TYR QD 1 12 ILE MD . . 6.260 5.460 4.036 7.961 1.701 3 1 "[ + . 1 .]" 1
97 1 10 TYR QD 1 13 ALA MB . . 6.320 7.220 3.377 9.249 2.929 10 11 "[*- *.*** +****.]" 1
98 1 10 TYR QD 1 14 MET QB . . 6.800 6.819 5.961 8.220 1.420 10 3 "[ . + -*.]" 1
99 1 10 TYR QD 1 14 MET ME . . 6.040 6.375 4.610 8.281 2.241 7 6 "[ . +*** *- .]" 1
100 1 10 TYR QD 1 14 MET QG . . 8.170 6.939 5.131 9.035 0.865 10 1 "[ . + .]" 1
101 1 10 TYR QE 1 11 SER HA . . 6.890 8.236 8.158 8.326 1.436 5 15 [****+****-*****] 1
102 1 10 TYR QE 1 12 ILE MD . . 8.650 7.034 5.655 9.687 1.037 3 1 "[ + . 1 .]" 1
103 1 10 TYR QE 1 14 MET QB . . 6.530 8.486 7.472 10.100 3.570 10 15 [*********+-****] 1
104 1 10 TYR QE 1 14 MET ME . . 6.050 7.889 5.956 9.726 3.676 7 14 "[ *****+******-*]" 1
105 1 10 TYR QE 1 14 MET QG . . 6.620 8.590 6.813 10.910 4.290 10 14 "[** *-****+*****]" 1
106 1 11 SER H 1 11 SER QB . . 3.580 3.053 2.780 3.639 0.059 13 0 "[ . 1 .]" 1
107 1 11 SER H 1 12 ILE H . . 2.590 2.689 2.376 3.587 0.997 14 1 "[ . 1 +.]" 1
108 1 11 SER H 1 12 ILE HB . . 4.420 4.466 4.018 4.880 0.460 10 0 "[ . 1 .]" 1
109 1 11 SER H 1 12 ILE MD . . 3.420 4.289 2.911 5.659 2.239 5 11 "[*-**+* *** **]" 1
110 1 11 SER H 1 12 ILE QG . . 2.860 3.286 2.603 4.709 1.849 3 4 "[ + * *1 -]" 1
111 1 11 SER H 1 12 ILE MG . . 4.070 5.350 5.150 5.639 1.569 14 15 [*******-*****+*] 1
112 1 11 SER HA 1 12 ILE H . . 4.600 3.279 2.580 3.708 . 0 0 "[ . 1 .]" 1
113 1 11 SER HA 1 14 MET H . . 4.660 4.265 3.343 5.175 0.515 7 1 "[ . + 1 .]" 1
114 1 11 SER QB 1 12 ILE H . . 2.620 3.161 2.310 4.148 1.528 4 7 "[** +.* * 1* - .]" 1
115 1 12 ILE H 1 12 ILE HB . . 3.790 3.075 2.491 3.902 0.112 12 0 "[ . 1 .]" 1
116 1 12 ILE H 1 12 ILE MD . . 3.420 3.785 2.652 4.665 1.245 10 7 "[** -.* +* *.]" 1
117 1 12 ILE H 1 12 ILE QG . . 2.400 2.837 2.319 3.275 0.875 7 8 "[ - *.*+ **** .]" 1
118 1 12 ILE H 1 13 ALA H . . 2.400 3.005 2.392 3.994 1.594 14 6 "[ . * * **+-]" 1
119 1 12 ILE HA 1 13 ALA H . . 3.450 3.697 3.665 3.708 0.258 10 0 "[ . 1 .]" 1
120 1 12 ILE HB 1 12 ILE QG . . 2.400 2.319 2.155 2.468 0.068 15 0 "[ . 1 .]" 1
121 1 12 ILE HB 1 13 ALA H . . 4.140 2.429 2.270 2.676 . 0 0 "[ . 1 .]" 1
122 1 12 ILE MD 1 13 ALA H . . 3.480 4.583 4.342 4.839 1.359 3 15 [**+*******-****] 1
123 1 12 ILE QG 1 13 ALA H . . 2.770 4.038 3.878 4.253 1.483 15 15 [************-*+] 1
124 1 12 ILE MG 1 13 ALA H . . 3.640 3.194 2.794 3.600 . 0 0 "[ . 1 .]" 1
125 1 13 ALA H 1 13 ALA MB . . 3.420 2.356 2.270 2.688 . 0 0 "[ . 1 .]" 1
126 1 13 ALA H 1 14 MET H . . 2.400 2.995 2.521 3.548 1.148 2 9 "[ +**- * **** .]" 1
127 1 13 ALA HA 1 14 MET H . . 3.390 3.177 2.516 3.718 0.328 3 0 "[ . 1 .]" 1
128 1 13 ALA HA 1 16 LYS H . . 4.690 3.675 2.813 4.798 0.108 11 0 "[ . 1 .]" 1
129 1 13 ALA MB 1 14 MET H . . 3.420 3.326 2.355 3.852 0.432 7 0 "[ . 1 .]" 1
130 1 13 ALA MB 1 14 MET QB . . 5.570 4.574 3.961 5.294 . 0 0 "[ . 1 .]" 1
131 1 13 ALA MB 1 17 ILE MG . . 5.550 5.163 4.471 6.104 0.554 14 1 "[ . 1 +.]" 1
132 1 14 MET H 1 14 MET QB . . 3.710 2.602 2.361 2.946 . 0 0 "[ . 1 .]" 1
133 1 14 MET H 1 14 MET ME . . 3.420 4.381 2.397 5.045 1.625 6 13 "[ *-*.+*********]" 1
134 1 14 MET H 1 14 MET QG . . 3.990 2.965 2.318 4.396 0.406 4 0 "[ . 1 .]" 1
135 1 14 MET H 1 15 ASP H . . 2.400 2.777 2.362 3.191 0.791 14 6 "[* * .* -1 +*]" 1
136 1 14 MET HA 1 15 ASP H . . 4.720 3.672 3.638 3.720 . 0 0 "[ . 1 .]" 1
137 1 14 MET HA 1 17 ILE H . . 3.300 3.428 2.761 4.031 0.731 3 2 "[- + . 1 .]" 1
138 1 14 MET HA 1 18 HIS H . . 5.470 3.629 3.299 4.105 . 0 0 "[ . 1 .]" 1
139 1 14 MET HA 1 18 HIS HD2 . . 3.610 3.887 3.354 4.527 0.917 8 3 "[ . + 1 -*.]" 1
140 1 14 MET QB 1 15 ASP H . . 3.370 3.092 2.316 3.700 0.330 13 0 "[ . 1 .]" 1
141 1 14 MET QB 1 17 ILE MG . . 4.550 5.269 4.023 5.942 1.392 3 11 "[**+*. *****- *]" 1
142 1 14 MET QB 1 18 HIS HD2 . . 5.110 4.323 3.181 5.720 0.610 4 1 "[ +. 1 .]" 1
143 1 14 MET ME 1 15 ASP H . . 3.510 3.930 2.504 5.138 1.628 5 9 "[ * + ***- * **]" 1
144 1 14 MET QG 1 15 ASP H . . 3.280 3.176 2.307 4.505 1.225 1 5 "[+ *-* * .]" 1
145 1 15 ASP H 1 15 ASP HB2 . . 3.860 2.702 2.562 3.687 . 0 0 "[ . 1 .]" 1
146 1 15 ASP H 1 15 ASP HB3 . . 3.450 3.012 2.494 3.681 0.231 5 0 "[ . 1 .]" 1
147 1 15 ASP HA 1 18 HIS H . . 3.790 3.607 3.077 4.068 0.278 7 0 "[ . 1 .]" 1
148 1 16 LYS H 1 16 LYS QB . . 3.530 2.353 2.246 2.551 . 0 0 "[ . 1 .]" 1
149 1 16 LYS H 1 16 LYS QD . . 4.180 4.395 3.874 4.882 0.702 7 2 "[ . + - .]" 1
150 1 16 LYS H 1 16 LYS QG . . 3.720 3.611 2.298 4.113 0.393 10 0 "[ . 1 .]" 1
151 1 16 LYS H 1 17 ILE H . . 2.460 2.790 2.650 2.936 0.476 15 0 "[ . 1 .]" 1
152 1 16 LYS HA 1 17 ILE H . . 4.690 3.663 3.641 3.677 . 0 0 "[ . 1 .]" 1
153 1 16 LYS HA 1 19 GLN H . . 3.550 3.665 3.195 4.188 0.638 15 3 "[ . -1 * +]" 1
154 1 16 LYS QB 1 17 ILE H . . 3.780 2.629 2.444 3.653 . 0 0 "[ . 1 .]" 1
155 1 16 LYS QG 1 17 ILE H . . 3.810 3.611 2.313 4.183 0.373 6 0 "[ . 1 .]" 1
156 1 16 LYS QG 1 17 ILE QG . . 4.290 4.246 2.369 5.321 1.031 6 3 "[ - .+ 1 *.]" 1
157 1 16 LYS QG 1 17 ILE MG . . 4.300 5.376 4.377 6.766 2.466 6 13 "[** **+** **-***]" 1
158 1 17 ILE H 1 17 ILE HB . . 2.400 2.580 2.477 2.722 0.322 11 0 "[ . 1 .]" 1
159 1 17 ILE H 1 17 ILE QG . . 3.470 2.332 2.258 2.402 . 0 0 "[ . 1 .]" 1
160 1 17 ILE H 1 17 ILE MG . . 3.420 3.862 3.840 3.894 0.474 11 0 "[ . 1 .]" 1
161 1 17 ILE H 1 18 HIS H . . 2.490 2.736 2.612 2.892 0.402 11 0 "[ . 1 .]" 1
162 1 17 ILE HA 1 18 HIS H . . 4.880 3.654 3.624 3.680 . 0 0 "[ . 1 .]" 1
163 1 17 ILE HA 1 18 HIS HD2 . . 4.660 5.050 4.834 5.552 0.892 8 2 "[ - + 1 .]" 1
164 1 17 ILE HB 1 18 HIS HD2 . . 3.730 2.989 2.659 3.480 . 0 0 "[ . 1 .]" 1
165 1 17 ILE MD 1 21 ASP H . . 3.890 5.330 5.110 5.576 1.686 2 15 [-+*************] 1
166 1 17 ILE MG 1 18 HIS H . . 3.450 3.482 3.179 3.751 0.301 10 0 "[ . 1 .]" 1
167 1 18 HIS H 1 18 HIS QB . . 2.400 2.568 2.515 2.672 0.272 8 0 "[ . 1 .]" 1
168 1 18 HIS HA 1 18 HIS HD2 . . 2.590 2.551 2.469 2.696 0.106 9 0 "[ . 1 .]" 1
169 1 18 HIS HA 1 22 PHE H . . 2.620 3.520 3.224 3.833 1.213 4 15 [***+********-**] 1
170 1 18 HIS QB 1 19 GLN H . . 2.400 2.501 2.394 2.629 0.229 4 0 "[ . 1 .]" 1
171 1 19 GLN H 1 19 GLN QB . . 3.740 2.326 2.261 2.501 . 0 0 "[ . 1 .]" 1
172 1 19 GLN H 1 19 GLN QG . . 3.780 3.869 2.382 4.163 0.383 12 0 "[ . 1 .]" 1
173 1 19 GLN H 1 20 GLN H . . 2.770 2.986 2.878 3.151 0.381 2 0 "[ . 1 .]" 1
174 1 19 GLN HA 1 22 PHE QE . . 5.520 2.794 2.536 2.969 . 0 0 "[ . 1 .]" 1
175 1 19 GLN QB 1 20 GLN H . . 3.280 2.552 2.365 3.574 0.294 7 0 "[ . 1 .]" 1
176 1 19 GLN QG 1 20 GLN H . . 4.240 3.599 2.239 4.130 . 0 0 "[ . 1 .]" 1
177 1 19 GLN QG 1 20 GLN QB . . 4.220 4.758 3.133 5.509 1.289 3 8 "[* +** * *- *]" 1
178 1 20 GLN H 1 20 GLN QB . . 3.280 2.380 2.243 2.525 . 0 0 "[ . 1 .]" 1
179 1 20 GLN H 1 20 GLN QG . . 3.690 3.245 2.346 4.058 0.368 8 0 "[ . 1 .]" 1
180 1 20 GLN H 1 21 ASP H . . 3.240 2.827 2.640 3.028 . 0 0 "[ . 1 .]" 1
181 1 20 GLN HA 1 21 ASP H . . 3.360 3.664 3.647 3.687 0.327 8 0 "[ . 1 .]" 1
182 1 20 GLN HA 1 23 VAL H . . 4.630 4.131 3.661 4.443 . 0 0 "[ . 1 .]" 1
183 1 20 GLN HA 1 24 ASN H . . 2.710 3.807 3.407 4.196 1.486 15 15 [****-*********+] 1
184 1 20 GLN QB 1 21 ASP H . . 3.280 2.728 2.453 3.729 0.449 2 0 "[ . 1 .]" 1
185 1 20 GLN QE 1 23 VAL QG . . 4.530 6.404 3.645 7.495 2.965 7 14 [***-.*+********] 1
186 1 20 GLN QG 1 21 ASP H . . 6.380 3.729 2.405 4.711 . 0 0 "[ . 1 .]" 1
187 1 21 ASP H 1 21 ASP HA . . 2.740 2.847 2.809 2.893 0.153 15 0 "[ . 1 .]" 1
188 1 21 ASP H 1 21 ASP QB . . 2.400 2.533 2.494 2.610 0.210 4 0 "[ . 1 .]" 1
189 1 21 ASP H 1 22 PHE H . . 4.630 3.044 2.855 3.239 . 0 0 "[ . 1 .]" 1
190 1 21 ASP HA 1 22 PHE H . . 4.790 3.740 3.722 3.756 . 0 0 "[ . 1 .]" 1
191 1 21 ASP QB 1 22 PHE H . . 2.400 2.424 2.357 2.524 0.124 6 0 "[ . 1 .]" 1
192 1 21 ASP QB 1 22 PHE QD . . 4.750 4.107 3.848 4.374 . 0 0 "[ . 1 .]" 1
193 1 22 PHE H 1 22 PHE QB . . 3.280 2.673 2.598 2.756 . 0 0 "[ . 1 .]" 1
194 1 22 PHE H 1 22 PHE QD . . 5.490 2.762 2.683 2.925 . 0 0 "[ . 1 .]" 1
195 1 22 PHE H 1 23 VAL H . . 2.650 2.834 2.752 2.927 0.277 8 0 "[ . 1 .]" 1
196 1 22 PHE H 1 23 VAL QG . . 3.420 4.445 4.307 4.526 1.106 13 15 [******-*****+**] 1
197 1 22 PHE H 1 26 LEU QD . . 5.810 5.359 4.976 5.739 . 0 0 "[ . 1 .]" 1
198 1 22 PHE HA 1 22 PHE QE . . 5.590 5.722 5.679 5.746 0.156 6 0 "[ . 1 .]" 1
199 1 22 PHE HA 1 23 VAL H . . 4.230 3.644 3.608 3.666 . 0 0 "[ . 1 .]" 1
200 1 22 PHE HA 1 25 TRP HD1 . . 5.500 6.239 5.938 6.444 0.944 8 14 "[******-+**** **]" 1
201 1 22 PHE HA 1 25 TRP HE3 . . 2.400 2.929 2.504 3.931 1.531 13 6 "[ -* .* 1* + *]" 1
202 1 22 PHE QB 1 23 VAL H . . 3.280 3.711 3.632 3.804 0.524 8 2 "[ . + 1 - .]" 1
203 1 22 PHE QD 1 23 VAL H . . 5.550 3.011 2.912 3.257 . 0 0 "[ . 1 .]" 1
204 1 22 PHE QD 1 23 VAL HA . . 4.870 2.870 2.730 2.986 . 0 0 "[ . 1 .]" 1
205 1 22 PHE QD 1 23 VAL HB . . 6.300 4.653 4.561 4.814 . 0 0 "[ . 1 .]" 1
206 1 22 PHE QD 1 23 VAL QG . . 5.950 2.807 2.689 3.054 . 0 0 "[ . 1 .]" 1
207 1 22 PHE QD 1 25 TRP HZ3 . . 4.530 6.367 5.878 7.628 3.098 13 15 [********-***+**] 1
208 1 22 PHE QD 1 26 LEU QD . . 5.760 2.612 2.351 3.398 . 0 0 "[ . 1 .]" 1
209 1 22 PHE QD 1 26 LEU HG . . 4.530 4.047 2.925 4.520 . 0 0 "[ . 1 .]" 1
210 1 22 PHE QE 1 23 VAL HA . . 5.370 4.202 3.873 4.421 . 0 0 "[ . 1 .]" 1
211 1 22 PHE QE 1 23 VAL QG . . 6.200 2.479 2.371 2.669 . 0 0 "[ . 1 .]" 1
212 1 22 PHE QE 1 26 LEU QB . . 7.680 5.989 5.448 6.567 . 0 0 "[ . 1 .]" 1
213 1 22 PHE QE 1 26 LEU QD . . 5.550 4.113 3.410 5.095 . 0 0 "[ . 1 .]" 1
214 1 22 PHE QE 1 26 LEU HG . . 6.050 6.226 5.072 6.738 0.688 14 3 "[ - * 1 +.]" 1
215 1 23 VAL H 1 23 VAL HB . . 2.620 2.522 2.398 2.597 . 0 0 "[ . 1 .]" 1
216 1 23 VAL H 1 23 VAL QG . . 3.420 2.377 2.338 2.413 . 0 0 "[ . 1 .]" 1
217 1 23 VAL H 1 24 ASN H . . 5.500 2.860 2.739 2.970 . 0 0 "[ . 1 .]" 1
218 1 23 VAL H 1 25 TRP H . . 4.110 4.249 4.085 4.423 0.313 14 0 "[ . 1 .]" 1
219 1 23 VAL HA 1 24 ASN H . . 5.410 3.681 3.658 3.714 . 0 0 "[ . 1 .]" 1
220 1 23 VAL HA 1 25 TRP H . . 3.860 4.732 4.470 5.050 1.190 5 15 [****+*********-] 1
221 1 23 VAL HB 1 24 ASN H . . 2.400 2.559 2.455 2.683 0.283 6 0 "[ . 1 .]" 1
222 1 23 VAL QG 1 24 ASN H . . 3.420 3.047 2.874 3.201 . 0 0 "[ . 1 .]" 1
223 1 23 VAL QG 1 25 TRP H . . 4.350 4.727 4.629 4.838 0.488 14 0 "[ . 1 .]" 1
224 1 23 VAL QG 1 26 LEU H . . 3.420 4.647 4.398 4.865 1.445 8 15 [*******+**-****] 1
225 1 23 VAL QG 1 26 LEU QD . . 4.440 3.792 3.323 4.796 0.356 8 0 "[ . 1 .]" 1
226 1 23 VAL QG 1 27 LEU QB . . 4.800 3.817 3.639 4.234 . 0 0 "[ . 1 .]" 1
227 1 23 VAL QG 1 27 LEU QD . . 4.440 2.251 2.143 2.460 . 0 0 "[ . 1 .]" 1
228 1 24 ASN H 1 24 ASN QB . . 2.400 2.414 2.309 2.611 0.211 4 0 "[ . 1 .]" 1
229 1 24 ASN H 1 24 ASN QD . . 2.650 4.199 2.555 4.490 1.840 7 14 "[******+**** -**]" 1
230 1 24 ASN H 1 25 TRP H . . 2.400 2.847 2.733 2.946 0.546 2 4 "[-+ . 1** .]" 1
231 1 24 ASN H 1 27 LEU QD . . 4.600 4.277 4.114 4.471 . 0 0 "[ . 1 .]" 1
232 1 24 ASN HA 1 25 TRP H . . 4.380 3.658 3.625 3.678 . 0 0 "[ . 1 .]" 1
233 1 24 ASN QB 1 24 ASN QD . . 2.400 2.408 2.295 2.488 0.088 7 0 "[ . 1 .]" 1
234 1 24 ASN QB 1 25 TRP H . . 3.790 2.623 2.476 3.526 . 0 0 "[ . 1 .]" 1
235 1 25 TRP H 1 25 TRP HB2 . . 4.110 2.673 2.549 2.794 . 0 0 "[ . 1 .]" 1
236 1 25 TRP H 1 25 TRP HB3 . . 2.400 2.499 2.432 2.572 0.172 8 0 "[ . 1 .]" 1
237 1 25 TRP H 1 25 TRP HD1 . . 5.500 4.984 4.908 5.127 . 0 0 "[ . 1 .]" 1
238 1 25 TRP H 1 26 LEU H . . 2.400 2.909 2.696 3.079 0.679 14 10 "[** ** *-** * +.]" 1
239 1 25 TRP HA 1 25 TRP HD1 . . 4.140 2.639 2.419 3.145 . 0 0 "[ . 1 .]" 1
240 1 25 TRP HA 1 25 TRP HE3 . . 5.500 5.208 4.631 5.352 . 0 0 "[ . 1 .]" 1
241 1 25 TRP HA 1 26 LEU H . . 4.010 3.675 3.656 3.695 . 0 0 "[ . 1 .]" 1
242 1 25 TRP HA 1 28 ALA H . . 5.500 3.591 3.223 3.972 . 0 0 "[ . 1 .]" 1
243 1 25 TRP HB3 1 25 TRP HE3 . . 2.400 2.516 2.454 2.674 0.274 13 0 "[ . 1 .]" 1
244 1 25 TRP HB3 1 26 LEU H . . 3.050 2.544 2.424 2.607 . 0 0 "[ . 1 .]" 1
245 1 25 TRP HD1 1 26 LEU HA . . 5.500 5.099 4.375 6.521 1.021 13 2 "[ -. 1 + .]" 1
246 1 25 TRP HD1 1 26 LEU QD . . 3.420 5.437 4.411 6.648 3.228 13 15 [*******-****+**] 1
247 1 25 TRP HD1 1 26 LEU HG . . 5.500 6.343 5.842 7.218 1.718 13 10 "[*-**** 1* +**]" 1
248 1 25 TRP HD1 1 28 ALA MB . . 3.950 3.880 3.440 4.584 0.634 11 2 "[ . 1+ - .]" 1
249 1 25 TRP HD1 1 29 GLN QE . . 3.210 4.247 2.703 5.513 2.303 3 11 "[**+ * *-*** **]" 1
250 1 25 TRP HE1 1 29 GLN QE . . 2.400 2.988 2.493 4.341 1.941 3 4 "[ + . -1* *]" 1
251 1 25 TRP HE3 1 26 LEU H . . 3.080 3.710 2.652 4.491 1.411 8 10 "[** * *+-* * **]" 1
252 1 25 TRP HE3 1 26 LEU HA . . 5.500 4.236 2.530 5.241 . 0 0 "[ . 1 .]" 1
253 1 25 TRP HE3 1 26 LEU QB . . 3.310 4.718 3.977 5.330 2.020 8 15 [*******+****-**] 1
254 1 25 TRP HE3 1 26 LEU QD . . 3.420 2.926 2.645 3.137 . 0 0 "[ . 1 .]" 1
255 1 25 TRP HE3 1 26 LEU HG . . 4.540 2.767 2.291 3.595 . 0 0 "[ . 1 .]" 1
256 1 25 TRP HE3 1 28 ALA MB . . 6.520 6.941 6.071 7.350 0.830 8 5 "[ - .* + 1** .]" 1
257 1 25 TRP HH2 1 25 TRP HZ3 . . 2.400 2.473 2.470 2.474 0.074 9 0 "[ . 1 .]" 1
258 1 25 TRP HH2 1 26 LEU QD . . 3.420 3.685 3.331 4.562 1.142 13 2 "[ . 1 + -]" 1
259 1 25 TRP HZ2 1 26 LEU HG . . 4.170 6.566 5.961 7.573 3.403 13 15 [********-***+**] 1
260 1 25 TRP HZ2 1 29 GLN QE . . 5.500 2.854 2.376 4.331 . 0 0 "[ . 1 .]" 1
261 1 25 TRP HZ3 1 26 LEU QD . . 3.420 2.677 2.305 3.154 . 0 0 "[ . 1 .]" 1
262 1 26 LEU H 1 26 LEU QD . . 4.130 3.226 3.138 3.273 . 0 0 "[ . 1 .]" 1
263 1 26 LEU H 1 26 LEU HG . . 3.050 2.444 2.351 2.491 . 0 0 "[ . 1 .]" 1
264 1 26 LEU HA 1 27 LEU H . . 4.480 3.677 3.631 3.693 . 0 0 "[ . 1 .]" 1
265 1 26 LEU HA 1 28 ALA H . . 4.480 4.342 4.135 4.568 0.088 6 0 "[ . 1 .]" 1
266 1 26 LEU HA 1 29 GLN H . . 5.160 3.502 2.865 4.431 . 0 0 "[ . 1 .]" 1
267 1 26 LEU QD 1 29 GLN H . . 3.700 4.980 4.320 5.682 1.982 6 15 [*****+*-*******] 1
268 1 26 LEU QD 1 29 GLN QG . . 5.940 4.501 3.470 5.021 . 0 0 "[ . 1 .]" 1
269 1 26 LEU HG 1 27 LEU H . . 5.500 4.577 4.439 4.719 . 0 0 "[ . 1 .]" 1
270 1 26 LEU HG 1 29 GLN H . . 5.500 6.205 5.743 7.029 1.529 11 9 "[- **.* 1+****]" 1
271 1 26 LEU HG 1 29 GLN QE . . 3.110 5.277 4.304 6.894 3.784 14 15 [**********-**+*] 1
272 1 27 LEU H 1 27 LEU HA . . 2.710 2.862 2.842 2.935 0.225 6 0 "[ . 1 .]" 1
273 1 27 LEU H 1 27 LEU QB . . 3.340 2.537 2.507 2.591 . 0 0 "[ . 1 .]" 1
274 1 27 LEU H 1 27 LEU QD . . 4.010 3.156 3.090 3.212 . 0 0 "[ . 1 .]" 1
275 1 27 LEU H 1 27 LEU HG . . 2.400 2.393 2.314 2.470 0.070 8 0 "[ . 1 .]" 1
276 1 27 LEU H 1 28 ALA H . . 2.930 2.749 2.548 2.821 . 0 0 "[ . 1 .]" 1
277 1 27 LEU HA 1 28 ALA H . . 4.850 3.622 3.592 3.641 . 0 0 "[ . 1 .]" 1
278 1 27 LEU QD 1 28 ALA H . . 4.010 2.755 2.662 2.859 . 0 0 "[ . 1 .]" 1
279 1 27 LEU QD 1 28 ALA MB . . 4.590 2.719 2.305 2.998 . 0 0 "[ . 1 .]" 1
280 1 27 LEU QD 1 29 GLN H . . 4.190 4.600 4.463 4.789 0.599 6 2 "[ .+ 1 - .]" 1
281 1 27 LEU HG 1 28 ALA H . . 3.050 2.593 2.478 2.730 . 0 0 "[ . 1 .]" 1
282 1 27 LEU HG 1 29 GLN H . . 5.500 5.163 4.976 5.593 0.093 11 0 "[ . 1 .]" 1
283 1 28 ALA H 1 28 ALA MB . . 3.420 2.315 2.271 2.408 . 0 0 "[ . 1 .]" 1
284 1 28 ALA H 1 29 GLN H . . 2.400 2.749 2.540 3.256 0.856 11 3 "[ * . 1+ -]" 1
285 1 28 ALA HA 1 29 GLN H . . 4.110 3.505 2.805 3.701 . 0 0 "[ . 1 .]" 1
286 1 28 ALA HA 1 31 GLY H . . 4.600 3.510 2.752 5.318 0.718 11 1 "[ . 1+ .]" 1
287 1 28 ALA MB 1 29 GLN H . . 3.420 3.013 2.468 3.845 0.425 11 0 "[ . 1 .]" 1
288 1 28 ALA MB 1 29 GLN QE . . 3.700 5.542 2.822 6.636 2.936 11 13 "[*** *-****+* **]" 1
289 1 29 GLN H 1 29 GLN HA . . 3.140 2.769 2.325 2.965 . 0 0 "[ . 1 .]" 1
290 1 29 GLN H 1 29 GLN QB . . 3.280 2.479 2.268 3.425 0.145 12 0 "[ . 1 .]" 1
291 1 29 GLN H 1 29 GLN QE . . 2.740 4.265 2.468 5.150 2.410 14 12 "[*** * ***** -+*]" 1
292 1 29 GLN H 1 29 GLN QG . . 3.280 3.666 2.466 4.074 0.794 11 11 "[*** * ****+ -*]" 1
293 1 29 GLN HA 1 29 GLN QE . . 2.590 3.706 2.397 4.354 1.764 9 11 "[*** * **+*- **]" 1
294 1 29 GLN HA 1 31 GLY H . . 4.690 4.607 4.013 5.147 0.457 1 0 "[ . 1 .]" 1
295 1 29 GLN HA 1 32 LYS H . . 4.230 3.949 2.824 6.214 1.984 11 2 "[ . 1+- .]" 1
296 1 29 GLN QB 1 31 GLY H . . 5.330 4.769 3.522 5.886 0.556 12 1 "[ . 1 + .]" 1
297 1 30 LYS H 1 30 LYS QB . . 3.280 2.414 2.265 2.900 . 0 0 "[ . 1 .]" 1
298 1 30 LYS H 1 30 LYS QD . . 3.840 4.217 2.388 4.651 0.811 11 10 "[* -*. ** *+***.]" 1
299 1 30 LYS H 1 30 LYS QG . . 3.280 3.832 2.337 4.307 1.027 12 12 "[****.*** *-+**.]" 1
300 1 30 LYS H 1 31 GLY H . . 2.400 2.710 2.441 3.467 1.067 15 3 "[ .* 1- +]" 1
301 1 30 LYS HA 1 31 GLY H . . 3.300 3.596 2.650 3.720 0.420 12 0 "[ . 1 .]" 1
302 1 30 LYS HA 1 32 LYS H . . 4.380 4.339 3.667 5.001 0.621 15 1 "[ . 1 +]" 1
303 1 30 LYS QB 1 31 GLY H . . 3.280 2.908 2.389 4.078 0.798 11 3 "[ - *1+ .]" 1
304 1 30 LYS QD 1 31 GLY H . . 3.380 3.797 2.316 4.910 1.530 3 7 "[ + .* * 1***-.]" 1
305 1 30 LYS QD 1 32 LYS H . . 4.180 5.137 3.852 5.972 1.792 3 14 [**+*****-*****.] 1
306 1 30 LYS QD 1 32 LYS QG . . 4.170 6.266 5.327 7.433 3.263 12 15 [-**********+***] 1
307 1 30 LYS QD 1 34 ASN H . . 3.590 3.642 2.609 4.990 1.400 15 4 "[ - **1 +]" 1
308 1 30 LYS QG 1 31 GLY H . . 3.720 3.844 2.403 4.824 1.104 11 7 "[*- *. * *+ *.]" 1
309 1 31 GLY H 1 31 GLY QA . . 2.400 2.235 2.199 2.454 0.054 15 0 "[ . 1 .]" 1
310 1 31 GLY QA 1 32 LYS H . . 2.430 2.817 2.589 3.046 0.616 15 2 "[ . -1 +]" 1
311 1 32 LYS H 1 32 LYS QB . . 2.400 2.482 2.258 3.286 0.886 15 1 "[ . 1 +]" 1
312 1 32 LYS H 1 32 LYS QD . . 3.440 4.103 2.319 4.823 1.383 8 11 "[ *****+ -****.]" 1
313 1 32 LYS H 1 32 LYS QG . . 4.310 3.226 2.405 4.142 . 0 0 "[ . 1 .]" 1
314 1 32 LYS H 1 33 LYS H . . 2.400 2.865 2.717 3.361 0.961 11 3 "[- . 1+ *]" 1
315 1 32 LYS HA 1 33 LYS H . . 3.760 3.592 2.459 3.712 . 0 0 "[ . 1 .]" 1
316 1 32 LYS HA 1 34 ASN H . . 4.790 4.515 4.066 5.000 0.210 15 0 "[ . 1 .]" 1
317 1 32 LYS HA 1 35 ASP H . . 5.220 3.191 2.867 4.101 . 0 0 "[ . 1 .]" 1
318 1 32 LYS HA 1 36 TRP H . . 4.140 4.704 4.229 5.466 1.326 15 6 "[* *.* - 1 * +]" 1
319 1 32 LYS QB 1 33 LYS H . . 2.400 3.212 2.404 4.008 1.608 15 9 "[*** - * ** *+]" 1
320 1 32 LYS QD 1 33 LYS H . . 3.590 4.511 4.196 5.015 1.425 4 15 [***+*****-*****] 1
321 1 32 LYS QG 1 33 LYS H . . 4.370 2.988 2.270 4.755 0.385 15 0 "[ . 1 .]" 1
322 1 32 LYS QG 1 34 ASN H . . 6.380 5.111 4.558 7.026 0.646 15 1 "[ . 1 +]" 1
323 1 32 LYS QG 1 36 TRP H . . 3.780 5.216 4.443 6.375 2.595 15 15 [************-*+] 1
324 1 33 LYS H 1 33 LYS QB . . 2.400 2.426 2.251 2.780 0.380 15 0 "[ . 1 .]" 1
325 1 33 LYS H 1 33 LYS QD . . 3.560 3.738 2.200 4.563 1.003 7 8 "[ * **+ -* **]" 1
326 1 33 LYS H 1 33 LYS QG . . 3.970 3.518 2.295 4.132 0.162 10 0 "[ . 1 .]" 1
327 1 33 LYS H 1 34 ASN H . . 2.400 2.841 2.622 3.009 0.609 5 7 "[* - +** 1* *.]" 1
328 1 33 LYS H 1 35 ASP H . . 5.130 4.101 2.877 4.431 . 0 0 "[ . 1 .]" 1
329 1 33 LYS HA 1 34 ASN H . . 3.420 3.658 3.564 3.705 0.285 15 0 "[ . 1 .]" 1
330 1 33 LYS HA 1 35 ASP H . . 3.700 4.440 4.088 4.798 1.098 1 13 "[+ * *****-*****]" 1
331 1 33 LYS HA 1 36 TRP H . . 3.520 3.907 3.352 4.231 0.711 1 6 "[+ * * 1 - **]" 1
332 1 33 LYS QB 1 33 LYS QD . . 3.280 2.364 2.168 2.571 . 0 0 "[ . 1 .]" 1
333 1 33 LYS QB 1 34 ASN H . . 2.400 2.588 2.292 3.161 0.761 12 1 "[ . 1 + .]" 1
334 1 33 LYS QD 1 34 ASN H . . 3.810 4.473 2.880 5.398 1.588 12 10 "[* *** - * +***]" 1
335 1 33 LYS QG 1 34 ASN H . . 4.150 4.016 3.155 4.751 0.601 8 2 "[ . + 1 - .]" 1
336 1 34 ASN H 1 34 ASN QB . . 3.280 2.338 2.261 2.573 . 0 0 "[ . 1 .]" 1
337 1 34 ASN H 1 35 ASP H . . 2.400 2.804 2.507 2.962 0.562 6 4 "[ - .+* *1 .]" 1
338 1 34 ASN H 1 36 TRP H . . 4.040 4.577 4.151 4.780 0.740 10 11 "[*** -*** + * **]" 1
339 1 34 ASN H 1 37 LYS QB . . 3.870 5.485 4.860 5.966 2.096 7 15 [******+*****-**] 1
340 1 34 ASN HA 1 37 LYS H . . 5.500 5.246 4.213 5.944 0.444 10 0 "[ . 1 .]" 1
341 1 34 ASN QB 1 35 ASP H . . 3.280 2.749 2.457 3.128 . 0 0 "[ . 1 .]" 1
342 1 34 ASN QD 1 38 HIS HA . . 3.790 5.956 4.641 7.289 3.499 7 15 [***-**+********] 1
343 1 34 ASN QD 1 38 HIS QB . . 4.110 4.001 2.299 5.832 1.722 8 3 "[ - . + 1 * .]" 1
344 1 35 ASP H 1 35 ASP HA . . 3.020 2.987 2.899 3.023 0.003 15 0 "[ . 1 .]" 1
345 1 35 ASP H 1 35 ASP QB . . 2.400 2.424 2.304 2.630 0.230 10 0 "[ . 1 .]" 1
346 1 35 ASP H 1 36 TRP H . . 2.400 2.997 2.719 3.373 0.973 1 10 "[+ **** * 1-* **]" 1
347 1 35 ASP H 1 36 TRP HD1 . . 5.500 6.363 3.956 7.625 2.125 14 13 "[*** ******** +-]" 1
348 1 35 ASP H 1 37 LYS H . . 4.230 4.681 4.428 5.082 0.852 14 5 "[* *- 1 *+.]" 1
349 1 35 ASP HA 1 36 TRP H . . 3.140 2.947 2.709 3.495 0.355 13 0 "[ . 1 .]" 1
350 1 35 ASP QB 1 36 TRP H . . 2.550 3.981 3.481 4.093 1.543 1 15 [+***********-**] 1
351 1 36 TRP H 1 36 TRP HA . . 2.740 2.901 2.848 2.988 0.248 13 0 "[ . 1 .]" 1
352 1 36 TRP H 1 36 TRP QB . . 3.280 2.967 2.686 3.107 . 0 0 "[ . 1 .]" 1
353 1 36 TRP H 1 36 TRP HD1 . . 5.500 5.342 3.647 5.685 0.185 12 0 "[ . 1 .]" 1
354 1 36 TRP H 1 36 TRP HE3 . . 5.500 5.002 4.788 5.551 0.051 4 0 "[ . 1 .]" 1
355 1 36 TRP H 1 37 LYS H . . 3.110 2.492 2.406 2.778 . 0 0 "[ . 1 .]" 1
356 1 36 TRP H 1 38 HIS H . . 2.740 3.080 2.366 4.259 1.519 6 5 "[ * *+ 1* - .]" 1
357 1 36 TRP HA 1 36 TRP HD1 . . 4.450 3.516 2.808 4.294 . 0 0 "[ . 1 .]" 1
358 1 36 TRP HA 1 36 TRP HE3 . . 2.990 3.974 2.690 5.064 2.074 14 13 "[*-* ******** +*]" 1
359 1 36 TRP HA 1 37 LYS H . . 3.580 3.703 3.684 3.727 0.147 11 0 "[ . 1 .]" 1
360 1 36 TRP QB 1 36 TRP HD1 . . 3.310 2.568 2.449 2.821 . 0 0 "[ . 1 .]" 1
361 1 36 TRP QB 1 36 TRP HE3 . . 3.280 2.842 2.470 3.183 . 0 0 "[ . 1 .]" 1
362 1 36 TRP QB 1 37 LYS H . . 3.440 2.377 2.308 2.481 . 0 0 "[ . 1 .]" 1
363 1 36 TRP HD1 1 37 LYS H . . 5.500 5.593 4.635 5.931 0.431 11 0 "[ . 1 .]" 1
364 1 36 TRP HE3 1 37 LYS H . . 5.500 3.427 2.494 5.641 0.141 13 0 "[ . 1 .]" 1
365 1 36 TRP HE3 1 37 LYS HA . . 3.550 3.255 2.364 6.108 2.558 13 2 "[ -. 1 + .]" 1
366 1 36 TRP HH2 1 36 TRP HZ3 . . 2.400 2.474 2.471 2.476 0.076 1 0 "[ . 1 .]" 1
367 1 37 LYS H 1 37 LYS QB . . 3.500 2.417 2.280 2.558 . 0 0 "[ . 1 .]" 1
368 1 37 LYS H 1 37 LYS QD . . 3.280 3.307 2.248 4.771 1.491 9 7 "[ ***- +1 **.]" 1
369 1 37 LYS H 1 37 LYS QG . . 3.930 3.828 3.474 4.204 0.274 6 0 "[ . 1 .]" 1
370 1 37 LYS H 1 38 HIS H . . 2.400 2.822 2.336 3.997 1.597 6 4 "[ * -+ 1 * .]" 1
371 1 37 LYS H 1 39 ASN H . . 5.500 4.246 3.613 5.799 0.299 3 0 "[ . 1 .]" 1
372 1 37 LYS HA 1 38 HIS H . . 3.610 3.508 2.375 3.722 0.112 5 0 "[ . 1 .]" 1
373 1 37 LYS HA 1 39 ASN H . . 5.100 4.529 3.596 5.123 0.023 8 0 "[ . 1 .]" 1
374 1 37 LYS QB 1 38 HIS H . . 3.680 2.699 2.325 4.151 0.471 3 0 "[ . 1 .]" 1
375 1 37 LYS QD 1 38 HIS H . . 3.280 3.948 2.835 4.734 1.454 4 11 "[** +. *****- **]" 1
376 1 38 HIS H 1 38 HIS HA . . 2.900 2.789 2.272 3.012 0.112 1 0 "[ . 1 .]" 1
377 1 38 HIS H 1 38 HIS QB . . 2.400 2.478 2.258 3.080 0.680 12 2 "[ . - 1 + .]" 1
378 1 38 HIS H 1 39 ASN H . . 2.400 2.724 2.374 3.118 0.718 1 2 "[+ . 1 -]" 1
379 1 38 HIS HA 1 38 HIS HD2 . . 2.490 3.064 2.425 3.737 1.247 3 8 "[ -+** * *1** .]" 1
380 1 38 HIS HA 1 39 ASN H . . 3.020 3.425 2.665 3.705 0.685 6 11 "[ * *-+* *** ***]" 1
381 1 38 HIS HA 1 40 ILE H . . 3.050 4.002 3.211 4.678 1.628 4 14 "[-**+******* ***]" 1
382 1 38 HIS HA 1 42 GLN H . . 5.500 4.395 3.790 5.765 0.265 8 0 "[ . 1 .]" 1
383 1 38 HIS QB 1 39 ASN H . . 2.550 3.019 2.391 4.108 1.558 8 4 "[* - . + 1 * .]" 1
384 1 39 ASN H 1 39 ASN HB3 . . 3.790 2.878 2.497 3.675 . 0 0 "[ . 1 .]" 1
385 1 39 ASN H 1 40 ILE H . . 3.480 2.938 2.437 3.782 0.302 10 0 "[ . 1 .]" 1
386 1 39 ASN HA 1 40 ILE H . . 3.450 3.581 2.555 3.686 0.236 8 0 "[ . 1 .]" 1
387 1 39 ASN HB2 1 40 ILE H . . 4.910 3.794 2.467 4.744 . 0 0 "[ . 1 .]" 1
388 1 39 ASN HB3 1 39 ASN HD21 . . 3.020 2.822 2.452 3.693 0.673 2 3 "[ + *. - .]" 1
389 1 39 ASN HB3 1 40 ILE H . . 5.250 3.275 2.506 4.579 . 0 0 "[ . 1 .]" 1
390 1 40 ILE H 1 40 ILE HB . . 2.400 2.560 2.415 2.805 0.405 5 0 "[ . 1 .]" 1
391 1 40 ILE H 1 40 ILE MD . . 3.420 3.534 2.317 4.472 1.052 3 4 "[* + . * - .]" 1
392 1 40 ILE H 1 40 ILE QG . . 3.710 2.842 2.308 4.177 0.467 12 0 "[ . 1 .]" 1
393 1 40 ILE H 1 40 ILE MG . . 3.950 3.558 2.300 3.903 . 0 0 "[ . 1 .]" 1
394 1 40 ILE HB 1 40 ILE MD . . 3.420 2.722 2.373 3.333 . 0 0 "[ . 1 .]" 1
395 1 40 ILE QG 1 41 THR MG . . 4.300 5.623 2.702 6.743 2.443 10 13 "[ * ******+*-***]" 1
396 1 41 THR H 1 41 THR HB . . 2.710 2.646 2.458 3.116 0.406 1 0 "[ . 1 .]" 1
397 1 41 THR H 1 41 THR MG . . 3.420 3.040 2.303 3.879 0.459 12 0 "[ . 1 .]" 1
398 1 41 THR MG 1 42 GLN H . . 4.840 3.074 2.329 4.457 . 0 0 "[ . 1 .]" 1
399 1 42 GLN H 1 42 GLN HA . . 3.020 2.832 2.306 3.017 . 0 0 "[ . 1 .]" 1
400 1 42 GLN H 1 42 GLN QB . . 2.490 2.434 2.260 2.891 0.401 11 0 "[ . 1 .]" 1
401 1 42 GLN H 1 42 GLN QG . . 4.580 4.116 4.013 4.194 . 0 0 "[ . 1 .]" 1
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