NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429219 |
2j5d   |
7288 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2j5d
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 350
_Distance_constraint_stats_list.Viol_count 1113
_Distance_constraint_stats_list.Viol_total 7588.780
_Distance_constraint_stats_list.Viol_max 2.835
_Distance_constraint_stats_list.Viol_rms 0.2412
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0847
_Distance_constraint_stats_list.Viol_average_violations_only 0.4261
_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 4 SER 1.304 0.662 11 2 "[ . 1+ -. ]"
1 5 VAL 3.086 0.662 11 2 "[ . 1+ -. ]"
1 8 LYS 5.257 0.841 1 7 "[+** * *-1 .*]"
1 9 GLY 12.259 1.298 11 8 "[*** * -*1+ .*]"
1 10 GLY 8.244 1.298 11 6 "[ ** . -*1+ .*]"
1 11 ILE 23.772 1.293 9 16 [********+******-]
1 12 PHE 16.128 1.894 16 10 "[****.* * 1 **-+]"
1 13 SER 15.490 1.894 16 13 "[** *** *-1*****+]"
1 14 ALA 27.845 1.721 11 12 "[* *******+* *-]"
1 15 GLU 13.008 0.835 11 4 "[ . - 1+** . ]"
1 16 PHE 14.433 0.835 11 6 "[ * * *+ *- ]"
1 17 LEU 21.889 1.721 11 11 "[ **** *-1+ ****]"
1 18 LYS 17.314 1.306 7 14 "[-* ***+******** ]"
1 19 VAL 16.015 0.725 2 11 "[ +*** * -1* ****]"
1 20 PHE 3.447 0.723 11 1 "[ . 1+ . ]"
1 21 LEU 13.567 1.306 7 14 "[-* ***+******** ]"
1 22 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 23 SER 7.982 0.656 12 7 "[ * ** -1 +**. ]"
1 24 LEU 2.412 0.656 9 2 "[ . +1 - ]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 26 LEU 4.142 0.978 6 2 "[ .+ -1 . ]"
1 27 SER 0.529 0.529 6 1 "[ .+ 1 . ]"
1 28 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 29 LEU 22.881 1.107 8 16 [*******+***-****]
1 30 LEU 1.015 0.529 6 1 "[ .+ 1 . ]"
1 31 ALA 34.298 1.328 14 16 [**-**********+**]
1 32 ILE 2.015 0.581 12 1 "[ . 1 + . ]"
1 33 GLY 19.494 1.328 14 16 [*****-*******+**]
1 34 LEU 5.045 0.687 13 2 "[ . 1 -+ . ]"
1 35 GLY 9.525 2.015 11 7 "[ ** . **-+ .*]"
1 36 ILE 5.531 0.830 8 5 "[ * . + 1 * *- ]"
1 37 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 38 ILE 12.581 2.015 11 7 "[ ** . ***+ .*]"
1 39 GLY 10.875 0.830 8 4 "[ * . + 1 *- ]"
1 40 ARG 11.228 1.986 12 3 "[ * . 1 + .-]"
1 41 ARG 8.920 1.052 13 6 "[ - * ** + * ]"
1 42 LEU 14.260 1.679 12 8 "[ ** . * 1-+* **]"
1 43 THR 21.711 1.986 12 14 "[** -******+****]"
1 44 THR 15.366 1.052 13 12 "[******* ***-+ . ]"
1 45 SER 0.637 0.637 10 1 "[ . + . ]"
2 4 SER 3.069 0.736 7 4 "[ .*+* 1 - ]"
2 5 VAL 4.421 0.736 7 4 "[ .*+* 1 - ]"
2 8 LYS 2.396 0.815 2 3 "[ + - * 1 . ]"
2 9 GLY 5.270 1.093 11 5 "[ * -** 1+ . ]"
2 10 GLY 3.755 1.093 11 2 "[ .- 1+ . ]"
2 11 ILE 21.276 1.784 8 16 [*******+********]
2 12 PHE 12.912 1.329 10 8 "[* .* + -****]"
2 13 SER 13.842 1.329 10 9 "[* .*** + -*** ]"
2 14 ALA 28.613 1.905 5 10 "[* **+*-*** *. ]"
2 15 GLU 14.226 0.614 1 3 "[+ *. - 1 . ]"
2 16 PHE 13.787 0.907 9 5 "[* * +1* -. ]"
2 17 LEU 25.398 1.905 5 9 "[** *+ *1- ***]"
2 18 LYS 19.132 1.993 11 14 "[ ** -*****+*****]"
2 19 VAL 18.062 1.214 5 11 "[** *+ *** *-**]"
2 20 PHE 3.788 0.869 4 2 "[ +- 1 . ]"
2 21 LEU 14.766 1.993 11 14 "[ -* ******+*****]"
2 22 PRO 0.000 0.000 . 0 "[ . 1 . ]"
2 23 SER 3.583 0.560 11 1 "[ . 1+ . ]"
2 24 LEU 1.790 0.314 11 0 "[ . 1 . ]"
2 25 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 26 LEU 2.759 0.560 11 1 "[ . 1+ . ]"
2 27 SER 0.302 0.302 13 0 "[ . 1 . ]"
2 28 HIS 0.000 0.000 . 0 "[ . 1 . ]"
2 29 LEU 17.690 1.062 3 16 [**+************-]
2 30 LEU 1.374 0.368 10 0 "[ . 1 . ]"
2 31 ALA 35.055 1.296 13 16 [******-*****+***]
2 32 ILE 1.912 0.627 12 2 "[ . 1 + -. ]"
2 33 GLY 20.454 1.296 13 16 [************+-**]
2 34 LEU 5.684 0.992 13 2 "[ . - 1 + . ]"
2 35 GLY 5.075 1.376 10 4 "[- . * + * . ]"
2 36 ILE 3.175 0.996 11 2 "[ . -+ . ]"
2 37 TYR 0.000 0.000 . 0 "[ . 1 . ]"
2 38 ILE 7.622 1.376 10 5 "[* . ** + - . ]"
2 39 GLY 9.656 0.996 11 3 "[ . *+ - . ]"
2 40 ARG 11.557 2.835 6 2 "[ .+- 1 . ]"
2 41 ARG 14.850 1.661 8 9 "[* *.**+** *- . ]"
2 42 LEU 12.153 1.527 10 7 "[** * - +* *. ]"
2 43 THR 28.010 2.835 6 15 [****.+******-***]
2 44 THR 16.091 1.661 8 12 "[-** .**+**** **]"
2 45 SER 0.552 0.244 2 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 4 SER HA 1 5 VAL H . . 2.860 2.463 2.133 3.522 0.662 11 2 "[ . 1+ -. ]" 1
2 1 5 VAL H 1 5 VAL HB . . 3.480 3.112 2.270 3.861 0.381 14 0 "[ . 1 . ]" 1
3 1 8 LYS HA 1 9 GLY H . . 2.710 2.784 2.019 3.551 0.841 1 7 "[+** * *-1 .*]" 1
4 1 8 LYS QB 1 9 GLY H . . 5.110 3.262 2.233 3.997 . 0 0 "[ . 1 . ]" 1
5 1 9 GLY H 1 10 GLY H . . 3.300 3.593 2.362 4.598 1.298 11 6 "[ ** . -*1+ .*]" 1
6 1 10 GLY H 1 11 ILE H . . 4.140 3.588 2.380 4.610 0.470 10 0 "[ . 1 . ]" 1
7 1 11 ILE H 1 11 ILE HB . . 2.800 3.194 2.278 3.700 0.900 7 9 "[ ***+ **-** . ]" 1
8 1 11 ILE HA 1 11 ILE HB . . 2.830 2.460 2.202 2.865 0.035 3 0 "[ . 1 . ]" 1
9 1 11 ILE HA 1 12 PHE H . . 2.830 2.325 2.085 3.030 0.200 7 0 "[ . 1 . ]" 1
10 1 11 ILE HA 1 12 PHE QB . . 5.700 4.234 3.872 4.561 . 0 0 "[ . 1 . ]" 1
11 1 11 ILE HA 1 14 ALA MB . . 6.530 6.734 4.944 7.823 1.293 9 8 "[* *****+1 .-]" 1
12 1 11 ILE HB 1 12 PHE H . . 3.210 3.307 1.771 4.352 1.142 1 7 "[+-* . * 1 ***]" 1
13 1 12 PHE H 1 12 PHE QB . . 2.780 2.280 2.002 2.689 . 0 0 "[ . 1 . ]" 1
14 1 12 PHE H 1 13 SER H . . 2.490 3.018 2.417 4.384 1.894 16 8 "[ * *.* * 1 **-+]" 1
15 1 12 PHE HA 1 12 PHE QB . . 2.780 2.284 2.104 2.457 . 0 0 "[ . 1 . ]" 1
16 1 13 SER H 1 13 SER HA . . 2.800 2.738 2.238 2.873 0.073 3 0 "[ . 1 . ]" 1
17 1 13 SER H 1 14 ALA H . . 3.790 4.093 3.103 4.469 0.679 5 6 "[* *+* -1 * . ]" 1
18 1 13 SER HA 1 14 ALA H . . 2.590 2.233 2.085 3.487 0.897 11 1 "[ . 1+ . ]" 1
19 1 13 SER HA 1 15 GLU H . . 5.130 3.932 3.490 5.001 . 0 0 "[ . 1 . ]" 1
20 1 14 ALA H 1 15 GLU H . . 2.900 2.868 2.441 3.197 0.297 11 0 "[ . 1 . ]" 1
21 1 14 ALA HA 1 15 GLU H . . 3.080 3.353 2.488 3.548 0.468 6 0 "[ . 1 . ]" 1
22 1 14 ALA HA 1 16 PHE H . . 4.170 4.501 4.032 4.907 0.737 10 2 "[ . + - ]" 1
23 1 14 ALA HA 1 17 LEU H . . 3.730 3.522 2.889 5.451 1.721 11 1 "[ . 1+ . ]" 1
24 1 14 ALA MB 1 15 GLU H . . 4.260 2.778 2.035 3.704 . 0 0 "[ . 1 . ]" 1
25 1 14 ALA MB 1 15 GLU QB . . 6.260 4.325 3.493 4.987 . 0 0 "[ . 1 . ]" 1
26 1 15 GLU H 1 15 GLU HA . . 2.860 2.648 2.139 2.774 . 0 0 "[ . 1 . ]" 1
27 1 15 GLU H 1 15 GLU HG2 . . 4.480 3.525 2.134 4.929 0.449 11 0 "[ . 1 . ]" 1
28 1 15 GLU H 1 15 GLU QG . . 4.150 2.942 2.112 4.196 0.046 11 0 "[ . 1 . ]" 1
29 1 15 GLU H 1 15 GLU HG3 . . 4.480 3.388 2.233 4.545 0.065 11 0 "[ . 1 . ]" 1
30 1 15 GLU H 1 16 PHE H . . 2.900 2.975 2.619 3.735 0.835 11 1 "[ . 1+ . ]" 1
31 1 15 GLU H 1 16 PHE HA . . 5.500 5.398 5.164 5.661 0.161 8 0 "[ . 1 . ]" 1
32 1 15 GLU H 1 16 PHE QB . . 6.250 4.537 4.004 5.687 . 0 0 "[ . 1 . ]" 1
33 1 15 GLU H 1 17 LEU H . . 4.600 4.396 4.005 4.704 0.104 9 0 "[ . 1 . ]" 1
34 1 15 GLU HA 1 15 GLU HG2 . . 3.550 3.332 2.330 3.772 0.222 12 0 "[ . 1 . ]" 1
35 1 15 GLU HA 1 15 GLU QG . . 3.310 2.714 2.224 3.516 0.206 12 0 "[ . 1 . ]" 1
36 1 15 GLU HA 1 15 GLU HG3 . . 3.550 3.029 2.407 4.199 0.649 12 3 "[ . - 1 +* . ]" 1
37 1 15 GLU QB 1 16 PHE H . . 4.270 2.642 2.069 3.568 . 0 0 "[ . 1 . ]" 1
38 1 16 PHE H 1 16 PHE QB . . 3.650 2.123 1.985 2.260 . 0 0 "[ . 1 . ]" 1
39 1 16 PHE H 1 17 LEU H . . 2.590 3.000 2.784 3.260 0.670 5 4 "[ + * 1 *- ]" 1
40 1 16 PHE HA 1 19 VAL H . . 5.190 3.623 2.961 3.968 . 0 0 "[ . 1 . ]" 1
41 1 16 PHE QB 1 17 LEU H . . 4.140 2.510 2.047 3.366 . 0 0 "[ . 1 . ]" 1
42 1 17 LEU H 1 17 LEU HA . . 2.800 2.683 2.622 2.777 . 0 0 "[ . 1 . ]" 1
43 1 17 LEU H 1 17 LEU HB2 . . 2.430 2.293 2.100 2.483 0.053 6 0 "[ . 1 . ]" 1
44 1 17 LEU H 1 17 LEU HB3 . . 3.170 3.138 2.318 3.523 0.353 2 0 "[ . 1 . ]" 1
45 1 17 LEU H 1 18 LYS H . . 2.770 2.974 2.589 3.301 0.531 15 1 "[ . 1 + ]" 1
46 1 17 LEU H 1 19 VAL H . . 4.100 4.540 4.165 4.825 0.725 2 8 "[ +**. -1 ****]" 1
47 1 17 LEU HA 1 20 PHE H . . 4.790 3.577 3.164 3.986 . 0 0 "[ . 1 . ]" 1
48 1 18 LYS H 1 18 LYS QB . . 3.560 2.251 2.014 2.429 . 0 0 "[ . 1 . ]" 1
49 1 18 LYS H 1 19 VAL H . . 2.900 2.986 2.655 3.191 0.291 2 0 "[ . 1 . ]" 1
50 1 18 LYS H 1 21 LEU H . . 4.290 5.035 4.547 5.596 1.306 7 14 "[-* ***+******** ]" 1
51 1 19 VAL H 1 19 VAL HB . . 2.860 2.893 2.170 3.581 0.721 7 6 "[ * * + *1- * . ]" 1
52 1 19 VAL H 1 20 PHE H . . 2.930 2.782 2.460 3.292 0.362 11 0 "[ . 1 . ]" 1
53 1 19 VAL H 1 20 PHE HA . . 5.500 5.230 4.957 5.418 . 0 0 "[ . 1 . ]" 1
54 1 19 VAL H 1 20 PHE HB2 . . 5.130 4.724 4.256 5.257 0.127 14 0 "[ . 1 . ]" 1
55 1 19 VAL H 1 21 LEU H . . 5.500 4.418 4.081 5.084 . 0 0 "[ . 1 . ]" 1
56 1 19 VAL HA 1 19 VAL HB . . 2.900 2.655 2.323 2.888 . 0 0 "[ . 1 . ]" 1
57 1 19 VAL HB 1 20 PHE H . . 3.610 3.201 2.138 4.333 0.723 11 1 "[ . 1+ . ]" 1
58 1 20 PHE H 1 20 PHE HB2 . . 3.330 2.279 1.956 3.370 0.040 11 0 "[ . 1 . ]" 1
59 1 20 PHE H 1 20 PHE HB3 . . 3.610 2.988 2.191 3.513 . 0 0 "[ . 1 . ]" 1
60 1 20 PHE HA 1 23 SER H . . 5.500 3.995 3.545 4.620 . 0 0 "[ . 1 . ]" 1
61 1 20 PHE HB2 1 21 LEU H . . 4.200 3.609 3.033 4.161 . 0 0 "[ . 1 . ]" 1
62 1 20 PHE HB3 1 21 LEU H . . 4.040 3.200 2.240 4.376 0.336 14 0 "[ . 1 . ]" 1
63 1 21 LEU H 1 21 LEU HB2 . . 2.960 2.288 1.995 2.527 . 0 0 "[ . 1 . ]" 1
64 1 21 LEU H 1 21 LEU HB3 . . 3.700 3.282 2.604 3.556 . 0 0 "[ . 1 . ]" 1
65 1 21 LEU H 1 21 LEU HG . . 4.850 3.161 1.992 4.431 . 0 0 "[ . 1 . ]" 1
66 1 21 LEU HA 1 24 LEU HB2 . . 4.200 2.713 2.016 3.687 . 0 0 "[ . 1 . ]" 1
67 1 21 LEU HA 1 24 LEU HB3 . . 4.010 3.493 2.401 4.666 0.656 9 2 "[ . +1 - ]" 1
68 1 22 PRO HB2 1 23 SER H . . 4.420 2.518 1.936 3.388 . 0 0 "[ . 1 . ]" 1
69 1 22 PRO HG2 1 23 SER H . . 5.500 3.557 2.198 4.266 . 0 0 "[ . 1 . ]" 1
70 1 23 SER H 1 23 SER HB2 . . 3.550 2.983 2.155 3.538 . 0 0 "[ . 1 . ]" 1
71 1 23 SER H 1 23 SER HB3 . . 2.860 3.007 2.479 3.516 0.656 12 7 "[ * ** -1 +**. ]" 1
72 1 23 SER H 1 23 SER HG . . 4.880 2.822 1.887 4.393 . 0 0 "[ . 1 . ]" 1
73 1 23 SER H 1 24 LEU H . . 3.420 2.984 2.604 3.322 . 0 0 "[ . 1 . ]" 1
74 1 23 SER HA 1 24 LEU H . . 3.450 3.527 3.486 3.570 0.120 12 0 "[ . 1 . ]" 1
75 1 23 SER HA 1 26 LEU H . . 3.580 3.680 3.132 4.127 0.547 9 1 "[ . +1 . ]" 1
76 1 23 SER HB2 1 24 LEU H . . 4.820 3.126 2.264 3.708 . 0 0 "[ . 1 . ]" 1
77 1 23 SER HB3 1 24 LEU H . . 4.420 3.616 2.441 4.140 . 0 0 "[ . 1 . ]" 1
78 1 23 SER HG 1 24 LEU H . . 5.500 3.892 3.230 4.802 . 0 0 "[ . 1 . ]" 1
79 1 24 LEU H 1 24 LEU HB2 . . 3.050 2.283 1.955 2.566 . 0 0 "[ . 1 . ]" 1
80 1 24 LEU H 1 24 LEU HB3 . . 3.950 3.185 2.484 3.543 . 0 0 "[ . 1 . ]" 1
81 1 24 LEU H 1 24 LEU HG . . 4.880 3.173 2.163 4.392 . 0 0 "[ . 1 . ]" 1
82 1 24 LEU H 1 25 LEU H . . 3.520 3.103 2.971 3.294 . 0 0 "[ . 1 . ]" 1
83 1 24 LEU HA 1 24 LEU HB3 . . 2.990 2.663 2.442 2.904 . 0 0 "[ . 1 . ]" 1
84 1 24 LEU HA 1 27 SER H . . 5.500 3.796 3.125 4.191 . 0 0 "[ . 1 . ]" 1
85 1 25 LEU H 1 26 LEU H . . 3.390 2.943 2.496 3.179 . 0 0 "[ . 1 . ]" 1
86 1 26 LEU H 1 26 LEU QB . . 3.740 2.213 2.032 2.418 . 0 0 "[ . 1 . ]" 1
87 1 26 LEU H 1 27 SER H . . 4.290 2.949 2.734 3.098 . 0 0 "[ . 1 . ]" 1
88 1 26 LEU H 1 28 HIS H . . 5.000 4.496 4.201 4.778 . 0 0 "[ . 1 . ]" 1
89 1 26 LEU HA 1 29 LEU H . . 3.980 3.612 3.108 4.444 0.464 6 0 "[ . 1 . ]" 1
90 1 26 LEU HA 1 29 LEU QB . . 3.020 2.787 2.160 3.998 0.978 6 1 "[ .+ 1 . ]" 1
91 1 26 LEU QB 1 27 SER H . . 4.800 2.540 2.306 2.882 . 0 0 "[ . 1 . ]" 1
92 1 27 SER H 1 27 SER HB2 . . 3.980 3.326 2.362 3.603 . 0 0 "[ . 1 . ]" 1
93 1 27 SER H 1 27 SER HB3 . . 3.210 2.475 2.256 2.748 . 0 0 "[ . 1 . ]" 1
94 1 27 SER H 1 28 HIS H . . 4.420 2.933 2.658 3.195 . 0 0 "[ . 1 . ]" 1
95 1 27 SER HA 1 30 LEU H . . 3.950 3.514 2.901 4.479 0.529 6 1 "[ .+ 1 . ]" 1
96 1 27 SER HB3 1 28 HIS H . . 5.280 3.614 2.266 4.094 . 0 0 "[ . 1 . ]" 1
97 1 28 HIS H 1 29 LEU H . . 3.550 3.006 2.832 3.210 . 0 0 "[ . 1 . ]" 1
98 1 28 HIS HA 1 31 ALA MB . . 3.950 2.591 2.380 3.453 . 0 0 "[ . 1 . ]" 1
99 1 28 HIS HB2 1 29 LEU H . . 4.350 2.688 2.356 2.863 . 0 0 "[ . 1 . ]" 1
100 1 28 HIS HB3 1 29 LEU H . . 5.280 3.345 2.977 3.636 . 0 0 "[ . 1 . ]" 1
101 1 29 LEU H 1 29 LEU QB . . 3.080 2.229 2.091 2.358 . 0 0 "[ . 1 . ]" 1
102 1 29 LEU H 1 29 LEU HG . . 3.580 3.255 2.184 4.439 0.859 8 6 "[ *. *+ 1 - **]" 1
103 1 29 LEU H 1 30 LEU H . . 3.330 2.991 2.844 3.207 . 0 0 "[ . 1 . ]" 1
104 1 29 LEU H 1 31 ALA H . . 4.820 4.402 4.225 4.632 . 0 0 "[ . 1 . ]" 1
105 1 29 LEU HA 1 31 ALA H . . 3.640 4.570 4.239 4.747 1.107 8 16 [**-****+********] 1
106 1 29 LEU HA 1 32 ILE H . . 3.580 3.570 3.157 4.161 0.581 12 1 "[ . 1 + . ]" 1
107 1 29 LEU HA 1 33 GLY H . . 4.660 4.007 3.512 4.457 . 0 0 "[ . 1 . ]" 1
108 1 29 LEU QB 1 30 LEU H . . 4.320 2.505 2.314 2.821 . 0 0 "[ . 1 . ]" 1
109 1 30 LEU H 1 30 LEU HB3 . . 3.480 3.374 2.505 3.540 0.060 8 0 "[ . 1 . ]" 1
110 1 30 LEU H 1 31 ALA H . . 3.390 3.001 2.857 3.223 . 0 0 "[ . 1 . ]" 1
111 1 30 LEU HB2 1 31 ALA H . . 3.480 2.780 2.275 3.781 0.301 14 0 "[ . 1 . ]" 1
112 1 30 LEU HB3 1 31 ALA H . . 3.980 3.241 2.403 3.577 . 0 0 "[ . 1 . ]" 1
113 1 31 ALA H 1 32 ILE H . . 3.450 3.007 2.794 3.153 . 0 0 "[ . 1 . ]" 1
114 1 31 ALA H 2 31 ALA MB . . 5.000 4.184 3.699 4.738 . 0 0 "[ . 1 . ]" 1
115 1 31 ALA HA 1 33 GLY H . . 3.520 4.602 4.337 4.848 1.328 14 16 [*****-*******+**] 1
116 1 31 ALA HA 2 31 ALA MB . . 5.500 4.370 4.169 4.844 . 0 0 "[ . 1 . ]" 1
117 1 31 ALA MB 1 32 ILE HB . . 6.530 4.636 4.435 4.856 . 0 0 "[ . 1 . ]" 1
118 1 31 ALA MB 1 33 GLY H . . 6.530 4.646 4.438 4.770 . 0 0 "[ . 1 . ]" 1
119 1 31 ALA MB 1 34 LEU HB3 . . 4.670 4.298 3.801 5.357 0.687 13 2 "[ . 1 -+ . ]" 1
120 1 31 ALA MB 2 31 ALA H . . 5.000 4.204 3.850 4.628 . 0 0 "[ . 1 . ]" 1
121 1 31 ALA MB 2 31 ALA HA . . 5.500 4.313 4.097 4.703 . 0 0 "[ . 1 . ]" 1
122 1 31 ALA MB 2 31 ALA MB . . 5.500 2.097 1.905 2.478 . 0 0 "[ . 1 . ]" 1
123 1 31 ALA MB 2 32 ILE H . . 5.000 2.770 2.377 3.137 . 0 0 "[ . 1 . ]" 1
124 1 32 ILE H 1 32 ILE HB . . 3.050 2.517 2.229 2.782 . 0 0 "[ . 1 . ]" 1
125 1 32 ILE H 1 33 GLY H . . 3.360 2.940 2.828 3.093 . 0 0 "[ . 1 . ]" 1
126 1 32 ILE H 2 31 ALA MB . . 5.000 2.874 2.540 3.496 . 0 0 "[ . 1 . ]" 1
127 1 32 ILE HA 1 35 GLY H . . 3.520 3.504 3.348 3.735 0.215 15 0 "[ . 1 . ]" 1
128 1 32 ILE HB 1 33 GLY H . . 3.300 2.540 2.330 2.718 . 0 0 "[ . 1 . ]" 1
129 1 33 GLY H 1 33 GLY HA3 . . 2.770 2.663 2.613 2.705 . 0 0 "[ . 1 . ]" 1
130 1 33 GLY H 1 34 LEU H . . 3.330 3.088 2.907 3.264 . 0 0 "[ . 1 . ]" 1
131 1 33 GLY HA2 1 34 LEU H . . 3.550 2.595 2.487 2.690 . 0 0 "[ . 1 . ]" 1
132 1 33 GLY HA3 1 34 LEU H . . 3.390 3.527 3.506 3.544 0.154 6 0 "[ . 1 . ]" 1
133 1 34 LEU H 1 34 LEU HB2 . . 3.110 2.322 2.099 2.632 . 0 0 "[ . 1 . ]" 1
134 1 34 LEU H 1 34 LEU HB3 . . 3.110 2.713 2.289 3.502 0.392 13 0 "[ . 1 . ]" 1
135 1 34 LEU H 1 35 GLY H . . 3.240 3.025 2.900 3.192 . 0 0 "[ . 1 . ]" 1
136 1 34 LEU H 1 35 GLY QA . . 5.500 4.703 4.634 4.832 . 0 0 "[ . 1 . ]" 1
137 1 34 LEU HA 1 37 TYR H . . 4.820 3.652 3.422 3.968 . 0 0 "[ . 1 . ]" 1
138 1 34 LEU HB2 1 35 GLY H . . 4.320 3.501 2.449 3.822 . 0 0 "[ . 1 . ]" 1
139 1 34 LEU HB3 1 35 GLY H . . 3.480 2.598 2.298 3.525 0.045 13 0 "[ . 1 . ]" 1
140 1 34 LEU HG 1 35 GLY H . . 5.500 3.864 3.156 4.727 . 0 0 "[ . 1 . ]" 1
141 1 35 GLY H 1 36 ILE H . . 4.070 3.069 2.878 3.254 . 0 0 "[ . 1 . ]" 1
142 1 35 GLY QA 1 38 ILE HB . . 3.520 3.793 2.507 5.535 2.015 11 7 "[ ** . **-+ .*]" 1
143 1 36 ILE H 1 36 ILE HB . . 2.960 2.568 2.213 3.519 0.559 12 1 "[ . 1 + . ]" 1
144 1 36 ILE H 1 37 TYR H . . 4.040 2.894 2.632 3.121 . 0 0 "[ . 1 . ]" 1
145 1 36 ILE HA 1 39 GLY HA2 . . 3.610 3.855 2.823 4.440 0.830 8 4 "[ * . + 1 *- ]" 1
146 1 36 ILE HA 2 39 GLY H . . 4.500 3.287 2.712 4.708 0.208 10 0 "[ . 1 . ]" 1
147 1 36 ILE HB 1 37 TYR H . . 4.200 2.637 2.225 3.696 . 0 0 "[ . 1 . ]" 1
148 1 37 TYR H 1 37 TYR HB2 . . 3.790 2.415 2.022 2.743 . 0 0 "[ . 1 . ]" 1
149 1 37 TYR H 1 37 TYR HB3 . . 3.520 2.461 2.014 2.854 . 0 0 "[ . 1 . ]" 1
150 1 37 TYR H 1 38 ILE H . . 3.790 3.077 2.927 3.298 . 0 0 "[ . 1 . ]" 1
151 1 37 TYR HA 1 37 TYR HB2 . . 2.930 2.376 2.256 2.605 . 0 0 "[ . 1 . ]" 1
152 1 37 TYR HB2 1 38 ILE H . . 4.480 3.750 3.295 3.931 . 0 0 "[ . 1 . ]" 1
153 1 38 ILE H 1 38 ILE HB . . 3.110 2.757 2.185 3.569 0.459 3 0 "[ . 1 . ]" 1
154 1 38 ILE H 1 39 GLY H . . 3.860 2.901 2.679 3.035 . 0 0 "[ . 1 . ]" 1
155 1 38 ILE HA 1 40 ARG H . . 4.880 4.589 3.598 5.054 0.174 6 0 "[ . 1 . ]" 1
156 1 38 ILE HA 1 41 ARG H . . 4.350 3.648 3.113 4.281 . 0 0 "[ . 1 . ]" 1
157 1 38 ILE HA 1 42 LEU H . . 4.420 4.099 3.294 4.924 0.504 11 1 "[ . 1+ . ]" 1
158 1 38 ILE HB 1 39 GLY H . . 3.610 3.025 2.227 3.964 0.354 9 0 "[ . 1 . ]" 1
159 1 39 GLY H 1 40 ARG H . . 3.360 3.020 2.792 3.324 . 0 0 "[ . 1 . ]" 1
160 1 39 GLY H 2 36 ILE HA . . 4.500 3.546 2.588 4.876 0.376 8 0 "[ . 1 . ]" 1
161 1 39 GLY HA3 1 40 ARG H . . 3.210 3.488 3.014 3.555 0.345 1 0 "[ . 1 . ]" 1
162 1 40 ARG H 1 40 ARG QB . . 3.650 2.199 2.022 2.456 . 0 0 "[ . 1 . ]" 1
163 1 40 ARG H 1 41 ARG H . . 3.020 2.850 2.223 3.136 0.116 2 0 "[ . 1 . ]" 1
164 1 40 ARG H 1 42 LEU H . . 4.570 4.324 3.304 4.614 0.044 7 0 "[ . 1 . ]" 1
165 1 40 ARG HA 1 41 ARG H . . 3.450 3.527 3.463 3.591 0.141 2 0 "[ . 1 . ]" 1
166 1 40 ARG HA 1 42 LEU H . . 4.790 4.484 3.618 5.207 0.417 12 0 "[ . 1 . ]" 1
167 1 40 ARG HA 1 43 THR H . . 3.730 3.890 3.155 5.716 1.986 12 3 "[ * . 1 + .-]" 1
168 1 41 ARG H 1 41 ARG QB . . 2.570 2.213 2.078 2.478 . 0 0 "[ . 1 . ]" 1
169 1 41 ARG HA 1 42 LEU H . . 3.480 3.471 3.294 3.540 0.060 12 0 "[ . 1 . ]" 1
170 1 41 ARG HA 1 43 THR H . . 4.010 4.260 3.591 4.812 0.802 15 5 "[ - * ** + ]" 1
171 1 41 ARG HA 1 44 THR H . . 4.260 3.757 2.735 5.312 1.052 13 2 "[ . -1 + . ]" 1
172 1 41 ARG QG 1 42 LEU H . . 6.380 4.184 3.411 4.730 . 0 0 "[ . 1 . ]" 1
173 1 42 LEU H 1 42 LEU QB . . 2.650 2.194 2.004 2.389 . 0 0 "[ . 1 . ]" 1
174 1 42 LEU H 1 42 LEU HG . . 2.800 3.244 2.106 4.479 1.679 12 8 "[ ** . * 1*+- **]" 1
175 1 42 LEU H 1 44 THR H . . 4.880 4.601 4.127 5.733 0.853 13 1 "[ . 1 + . ]" 1
176 1 42 LEU QB 1 43 THR H . . 3.390 2.703 2.263 3.868 0.478 12 0 "[ . 1 . ]" 1
177 1 43 THR H 1 43 THR HA . . 2.860 2.782 2.663 2.870 0.010 3 0 "[ . 1 . ]" 1
178 1 43 THR H 1 43 THR HB . . 2.550 3.153 2.333 3.670 1.120 13 10 "[-* .* **1**+** ]" 1
179 1 43 THR H 1 44 THR H . . 2.830 2.695 2.019 3.451 0.621 13 1 "[ . 1 + . ]" 1
180 1 44 THR H 1 44 THR HB . . 2.770 3.353 2.487 3.710 0.940 1 12 "[+****** ***-* . ]" 1
181 1 44 THR HA 1 45 SER H . . 2.930 2.389 2.018 3.567 0.637 10 1 "[ . + . ]" 1
182 2 4 SER HA 2 5 VAL H . . 2.860 2.660 2.080 3.596 0.736 7 4 "[ .*+* 1 - ]" 1
183 2 5 VAL H 2 5 VAL HB . . 3.480 2.991 2.404 3.745 0.265 12 0 "[ . 1 . ]" 1
184 2 8 LYS HA 2 9 GLY H . . 2.710 2.464 2.045 3.525 0.815 2 3 "[ + - * 1 . ]" 1
185 2 8 LYS QB 2 9 GLY H . . 5.110 3.311 2.327 3.978 . 0 0 "[ . 1 . ]" 1
186 2 9 GLY H 2 10 GLY H . . 3.300 3.179 2.493 4.393 1.093 11 2 "[ .- 1+ . ]" 1
187 2 10 GLY H 2 11 ILE H . . 4.140 3.674 2.571 4.552 0.412 3 0 "[ . 1 . ]" 1
188 2 11 ILE H 2 11 ILE HB . . 2.800 3.343 2.223 3.769 0.969 3 13 "[**+****-***** . ]" 1
189 2 11 ILE HA 2 11 ILE HB . . 2.830 2.551 2.394 2.878 0.048 16 0 "[ . 1 . ]" 1
190 2 11 ILE HA 2 12 PHE H . . 2.830 2.275 2.110 2.510 . 0 0 "[ . 1 . ]" 1
191 2 11 ILE HA 2 12 PHE QB . . 5.700 4.268 3.946 4.682 . 0 0 "[ . 1 . ]" 1
192 2 11 ILE HA 2 14 ALA MB . . 6.530 6.714 4.814 8.314 1.784 8 4 "[ * . *+ - . ]" 1
193 2 11 ILE HB 2 12 PHE H . . 3.210 3.202 2.360 4.443 1.233 15 4 "[ . 1 -*+*]" 1
194 2 12 PHE H 2 12 PHE QB . . 2.780 2.348 2.059 3.408 0.628 13 1 "[ . 1 + . ]" 1
195 2 12 PHE H 2 13 SER H . . 2.490 3.010 2.549 3.819 1.329 10 7 "[* .* + -*** ]" 1
196 2 12 PHE HA 2 12 PHE QB . . 2.780 2.308 2.131 2.424 . 0 0 "[ . 1 . ]" 1
197 2 13 SER H 2 13 SER HA . . 2.800 2.738 2.134 2.875 0.075 1 0 "[ . 1 . ]" 1
198 2 13 SER H 2 14 ALA H . . 3.790 3.990 2.944 4.408 0.618 7 2 "[ . +- 1 . ]" 1
199 2 13 SER HA 2 14 ALA H . . 2.590 2.271 2.111 3.504 0.914 6 1 "[ .+ 1 . ]" 1
200 2 13 SER HA 2 15 GLU H . . 5.130 4.123 3.341 4.847 . 0 0 "[ . 1 . ]" 1
201 2 14 ALA H 2 15 GLU H . . 2.900 2.853 2.285 3.284 0.384 5 0 "[ . 1 . ]" 1
202 2 14 ALA HA 2 15 GLU H . . 3.080 3.521 3.402 3.619 0.539 4 2 "[ +. - 1 . ]" 1
203 2 14 ALA HA 2 16 PHE H . . 4.170 4.474 3.489 5.077 0.907 9 3 "[* . +1 -. ]" 1
204 2 14 ALA HA 2 17 LEU H . . 3.730 3.724 3.118 5.635 1.905 5 2 "[- + 1 . ]" 1
205 2 14 ALA MB 2 15 GLU H . . 4.260 2.490 2.173 3.092 . 0 0 "[ . 1 . ]" 1
206 2 14 ALA MB 2 15 GLU QB . . 6.260 4.109 3.548 4.852 . 0 0 "[ . 1 . ]" 1
207 2 15 GLU H 2 15 GLU HA . . 2.860 2.662 2.552 2.845 . 0 0 "[ . 1 . ]" 1
208 2 15 GLU H 2 15 GLU HG2 . . 4.480 3.437 2.142 4.626 0.146 5 0 "[ . 1 . ]" 1
209 2 15 GLU H 2 15 GLU QG . . 4.150 2.923 2.118 4.043 . 0 0 "[ . 1 . ]" 1
210 2 15 GLU H 2 15 GLU HG3 . . 4.480 3.440 2.216 4.461 . 0 0 "[ . 1 . ]" 1
211 2 15 GLU H 2 16 PHE H . . 2.900 2.980 2.347 3.170 0.270 10 0 "[ . 1 . ]" 1
212 2 15 GLU H 2 16 PHE HA . . 5.500 5.406 4.863 5.603 0.103 8 0 "[ . 1 . ]" 1
213 2 15 GLU H 2 16 PHE QB . . 6.250 4.684 4.013 5.025 . 0 0 "[ . 1 . ]" 1
214 2 15 GLU H 2 17 LEU H . . 4.600 4.601 4.314 4.922 0.322 5 0 "[ . 1 . ]" 1
215 2 15 GLU HA 2 15 GLU HG2 . . 3.550 3.113 2.229 3.726 0.176 1 0 "[ . 1 . ]" 1
216 2 15 GLU HA 2 15 GLU QG . . 3.310 2.598 2.199 3.477 0.167 1 0 "[ . 1 . ]" 1
217 2 15 GLU HA 2 15 GLU HG3 . . 3.550 3.087 2.408 4.164 0.614 1 2 "[+ -. 1 . ]" 1
218 2 15 GLU QB 2 16 PHE H . . 4.270 2.695 2.358 3.664 . 0 0 "[ . 1 . ]" 1
219 2 16 PHE H 2 16 PHE QB . . 3.650 2.196 2.043 2.321 . 0 0 "[ . 1 . ]" 1
220 2 16 PHE H 2 17 LEU H . . 2.590 2.932 2.465 3.160 0.570 9 3 "[ * +1- . ]" 1
221 2 16 PHE HA 2 19 VAL H . . 5.190 3.765 2.659 5.475 0.285 5 0 "[ . 1 . ]" 1
222 2 16 PHE QB 2 17 LEU H . . 4.140 2.613 2.209 3.896 . 0 0 "[ . 1 . ]" 1
223 2 17 LEU H 2 17 LEU HA . . 2.800 2.705 2.626 2.810 0.010 5 0 "[ . 1 . ]" 1
224 2 17 LEU H 2 17 LEU HB2 . . 2.430 2.343 2.118 2.768 0.338 5 0 "[ . 1 . ]" 1
225 2 17 LEU H 2 17 LEU HB3 . . 3.170 3.070 2.344 3.756 0.586 5 1 "[ + 1 . ]" 1
226 2 17 LEU H 2 18 LYS H . . 2.770 2.959 2.745 3.289 0.519 5 1 "[ + 1 . ]" 1
227 2 17 LEU H 2 19 VAL H . . 4.100 4.602 4.204 5.314 1.214 5 7 "[** *+ 1 -**]" 1
228 2 17 LEU HA 2 20 PHE H . . 4.790 3.819 3.243 5.659 0.869 4 2 "[ +- 1 . ]" 1
229 2 18 LYS H 2 18 LYS QB . . 3.560 2.307 2.048 2.583 . 0 0 "[ . 1 . ]" 1
230 2 18 LYS H 2 19 VAL H . . 2.900 2.893 2.085 3.145 0.245 14 0 "[ . 1 . ]" 1
231 2 18 LYS H 2 21 LEU H . . 4.290 5.152 3.852 6.283 1.993 11 14 "[ -* ******+*****]" 1
232 2 19 VAL H 2 19 VAL HB . . 2.860 3.033 2.356 3.596 0.736 10 8 "[- . *+* ****]" 1
233 2 19 VAL H 2 20 PHE H . . 2.930 2.579 2.182 2.896 . 0 0 "[ . 1 . ]" 1
234 2 19 VAL H 2 20 PHE HA . . 5.500 5.071 4.753 5.332 . 0 0 "[ . 1 . ]" 1
235 2 19 VAL H 2 20 PHE QB . . 5.130 4.246 3.679 4.680 . 0 0 "[ . 1 . ]" 1
236 2 19 VAL H 2 21 LEU H . . 5.500 4.508 4.059 5.284 . 0 0 "[ . 1 . ]" 1
237 2 19 VAL HA 2 19 VAL HB . . 2.900 2.591 2.349 2.898 . 0 0 "[ . 1 . ]" 1
238 2 19 VAL HB 2 20 PHE H . . 3.610 3.352 2.431 4.040 0.430 11 0 "[ . 1 . ]" 1
239 2 20 PHE H 2 20 PHE QB . . 3.330 2.154 1.932 2.640 . 0 0 "[ . 1 . ]" 1
240 2 20 PHE HA 2 23 SER H . . 5.500 3.995 3.464 4.599 . 0 0 "[ . 1 . ]" 1
241 2 20 PHE QB 2 21 LEU H . . 4.040 2.666 2.067 3.476 . 0 0 "[ . 1 . ]" 1
242 2 21 LEU H 2 21 LEU HB2 . . 2.960 2.339 2.103 2.564 . 0 0 "[ . 1 . ]" 1
243 2 21 LEU H 2 21 LEU HB3 . . 3.700 3.096 2.406 3.558 . 0 0 "[ . 1 . ]" 1
244 2 21 LEU H 2 21 LEU HG . . 4.850 3.497 2.265 4.437 . 0 0 "[ . 1 . ]" 1
245 2 21 LEU HA 2 24 LEU HB2 . . 4.200 2.885 2.237 3.656 . 0 0 "[ . 1 . ]" 1
246 2 21 LEU HA 2 24 LEU HB3 . . 4.010 3.358 2.322 4.324 0.314 11 0 "[ . 1 . ]" 1
247 2 22 PRO HB2 2 23 SER H . . 4.420 2.476 2.171 3.130 . 0 0 "[ . 1 . ]" 1
248 2 22 PRO HG2 2 23 SER H . . 5.500 3.750 2.022 4.268 . 0 0 "[ . 1 . ]" 1
249 2 23 SER H 2 23 SER QB . . 2.860 2.487 2.233 2.654 . 0 0 "[ . 1 . ]" 1
250 2 23 SER H 2 23 SER HG . . 4.880 3.059 1.981 4.379 . 0 0 "[ . 1 . ]" 1
251 2 23 SER H 2 24 LEU H . . 3.420 2.980 2.775 3.288 . 0 0 "[ . 1 . ]" 1
252 2 23 SER HA 2 24 LEU H . . 3.450 3.529 3.487 3.573 0.123 4 0 "[ . 1 . ]" 1
253 2 23 SER HA 2 26 LEU H . . 3.580 3.647 3.132 4.140 0.560 11 1 "[ . 1+ . ]" 1
254 2 23 SER QB 2 24 LEU H . . 4.420 2.854 2.200 3.392 . 0 0 "[ . 1 . ]" 1
255 2 23 SER HG 2 24 LEU H . . 5.500 4.200 2.998 5.081 . 0 0 "[ . 1 . ]" 1
256 2 24 LEU H 2 24 LEU HB2 . . 3.050 2.298 2.064 2.552 . 0 0 "[ . 1 . ]" 1
257 2 24 LEU H 2 24 LEU HB3 . . 3.950 3.045 2.320 3.534 . 0 0 "[ . 1 . ]" 1
258 2 24 LEU H 2 24 LEU HG . . 4.880 3.444 2.079 4.417 . 0 0 "[ . 1 . ]" 1
259 2 24 LEU H 2 25 LEU H . . 3.520 3.109 2.962 3.233 . 0 0 "[ . 1 . ]" 1
260 2 24 LEU HA 2 24 LEU HB3 . . 2.990 2.689 2.430 2.905 . 0 0 "[ . 1 . ]" 1
261 2 24 LEU HA 2 27 SER H . . 5.500 3.727 3.164 4.049 . 0 0 "[ . 1 . ]" 1
262 2 25 LEU H 2 26 LEU H . . 3.390 2.988 2.786 3.201 . 0 0 "[ . 1 . ]" 1
263 2 26 LEU H 2 26 LEU QB . . 3.740 2.205 2.036 2.390 . 0 0 "[ . 1 . ]" 1
264 2 26 LEU H 2 27 SER H . . 4.290 2.989 2.783 3.112 . 0 0 "[ . 1 . ]" 1
265 2 26 LEU H 2 28 HIS H . . 5.000 4.499 4.286 4.764 . 0 0 "[ . 1 . ]" 1
266 2 26 LEU HA 2 29 LEU H . . 3.980 3.567 3.016 4.008 0.028 11 0 "[ . 1 . ]" 1
267 2 26 LEU HA 2 29 LEU QB . . 3.020 2.784 2.287 3.243 0.223 2 0 "[ . 1 . ]" 1
268 2 26 LEU QB 2 27 SER H . . 4.800 2.545 2.237 2.910 . 0 0 "[ . 1 . ]" 1
269 2 27 SER H 2 27 SER HB2 . . 3.980 3.268 2.406 3.621 . 0 0 "[ . 1 . ]" 1
270 2 27 SER H 2 27 SER HB3 . . 3.210 2.569 2.290 3.512 0.302 13 0 "[ . 1 . ]" 1
271 2 27 SER H 2 28 HIS H . . 4.420 2.910 2.568 3.265 . 0 0 "[ . 1 . ]" 1
272 2 27 SER HA 2 30 LEU H . . 3.950 3.442 3.030 3.858 . 0 0 "[ . 1 . ]" 1
273 2 27 SER HB3 2 28 HIS H . . 5.280 3.625 2.266 4.143 . 0 0 "[ . 1 . ]" 1
274 2 28 HIS H 2 29 LEU H . . 3.550 2.965 2.727 3.101 . 0 0 "[ . 1 . ]" 1
275 2 28 HIS HA 2 31 ALA MB . . 3.950 2.490 2.267 2.834 . 0 0 "[ . 1 . ]" 1
276 2 28 HIS HB2 2 29 LEU H . . 4.350 2.721 2.527 3.118 . 0 0 "[ . 1 . ]" 1
277 2 28 HIS HB3 2 29 LEU H . . 5.280 3.347 2.925 3.589 . 0 0 "[ . 1 . ]" 1
278 2 29 LEU H 2 29 LEU QB . . 3.080 2.283 2.009 2.556 . 0 0 "[ . 1 . ]" 1
279 2 29 LEU H 2 29 LEU HG . . 3.580 2.930 1.831 4.377 0.797 4 3 "[ +. *1 .-]" 1
280 2 29 LEU H 2 30 LEU H . . 3.330 2.982 2.727 3.177 . 0 0 "[ . 1 . ]" 1
281 2 29 LEU H 2 31 ALA H . . 4.820 4.356 4.122 4.495 . 0 0 "[ . 1 . ]" 1
282 2 29 LEU HA 2 31 ALA H . . 3.640 4.561 4.259 4.702 1.062 3 16 [**+************-] 1
283 2 29 LEU HA 2 32 ILE H . . 3.580 3.468 3.075 3.699 0.119 6 0 "[ . 1 . ]" 1
284 2 29 LEU HA 2 33 GLY H . . 4.660 3.952 3.448 4.266 . 0 0 "[ . 1 . ]" 1
285 2 29 LEU QB 2 30 LEU H . . 4.320 2.544 2.323 2.777 . 0 0 "[ . 1 . ]" 1
286 2 30 LEU H 2 30 LEU HB3 . . 3.480 3.182 2.337 3.504 0.024 5 0 "[ . 1 . ]" 1
287 2 30 LEU H 2 31 ALA H . . 3.390 2.973 2.715 3.164 . 0 0 "[ . 1 . ]" 1
288 2 30 LEU HB2 2 31 ALA H . . 3.480 3.045 2.280 3.848 0.368 10 0 "[ . 1 . ]" 1
289 2 30 LEU HB3 2 31 ALA H . . 3.980 3.127 2.237 3.774 . 0 0 "[ . 1 . ]" 1
290 2 31 ALA H 2 32 ILE H . . 3.450 3.038 2.901 3.155 . 0 0 "[ . 1 . ]" 1
291 2 31 ALA HA 2 33 GLY H . . 3.520 4.583 4.422 4.816 1.296 13 16 [*******-****+***] 1
292 2 31 ALA MB 2 32 ILE HB . . 6.530 4.596 3.928 4.908 . 0 0 "[ . 1 . ]" 1
293 2 31 ALA MB 2 33 GLY H . . 6.530 4.632 4.529 4.738 . 0 0 "[ . 1 . ]" 1
294 2 31 ALA MB 2 34 LEU HB3 . . 4.670 4.386 3.769 5.662 0.992 13 2 "[ . - 1 + . ]" 1
295 2 32 ILE H 2 32 ILE HB . . 3.050 2.534 2.231 2.766 . 0 0 "[ . 1 . ]" 1
296 2 32 ILE H 2 33 GLY H . . 3.360 2.921 2.770 3.088 . 0 0 "[ . 1 . ]" 1
297 2 32 ILE HA 2 35 GLY H . . 3.520 3.438 2.946 3.691 0.171 2 0 "[ . 1 . ]" 1
298 2 32 ILE HB 2 33 GLY H . . 3.300 2.701 2.344 3.927 0.627 12 2 "[ . 1 + -. ]" 1
299 2 33 GLY H 2 33 GLY HA3 . . 2.770 2.651 2.589 2.713 . 0 0 "[ . 1 . ]" 1
300 2 33 GLY H 2 34 LEU H . . 3.330 3.114 2.869 3.367 0.037 16 0 "[ . 1 . ]" 1
301 2 33 GLY HA2 2 34 LEU H . . 3.550 2.597 2.507 2.664 . 0 0 "[ . 1 . ]" 1
302 2 33 GLY HA3 2 34 LEU H . . 3.390 3.528 3.502 3.567 0.177 7 0 "[ . 1 . ]" 1
303 2 34 LEU H 2 34 LEU HB2 . . 3.110 2.273 2.120 2.387 . 0 0 "[ . 1 . ]" 1
304 2 34 LEU H 2 34 LEU HB3 . . 3.110 2.815 2.383 3.477 0.367 7 0 "[ . 1 . ]" 1
305 2 34 LEU H 2 35 GLY H . . 3.240 3.017 2.935 3.126 . 0 0 "[ . 1 . ]" 1
306 2 34 LEU H 2 35 GLY QA . . 5.500 4.688 4.606 4.779 . 0 0 "[ . 1 . ]" 1
307 2 34 LEU HA 2 37 TYR H . . 4.820 3.555 3.255 3.824 . 0 0 "[ . 1 . ]" 1
308 2 34 LEU HB2 2 35 GLY H . . 4.320 3.428 2.577 3.827 . 0 0 "[ . 1 . ]" 1
309 2 34 LEU HB3 2 35 GLY H . . 3.480 2.666 2.317 3.409 . 0 0 "[ . 1 . ]" 1
310 2 34 LEU HG 2 35 GLY H . . 5.500 4.025 3.282 4.695 . 0 0 "[ . 1 . ]" 1
311 2 35 GLY H 2 36 ILE H . . 4.070 3.093 2.872 3.225 . 0 0 "[ . 1 . ]" 1
312 2 35 GLY QA 2 38 ILE HB . . 3.520 3.505 2.821 4.896 1.376 10 4 "[- . * + * . ]" 1
313 2 36 ILE H 2 36 ILE HB . . 2.960 2.521 2.157 2.691 . 0 0 "[ . 1 . ]" 1
314 2 36 ILE H 2 37 TYR H . . 4.040 2.928 2.810 3.169 . 0 0 "[ . 1 . ]" 1
315 2 36 ILE HA 2 39 GLY HA2 . . 3.610 3.598 2.764 4.606 0.996 11 2 "[ . -+ . ]" 1
316 2 36 ILE HB 2 37 TYR H . . 4.200 2.630 2.308 3.905 . 0 0 "[ . 1 . ]" 1
317 2 37 TYR H 2 37 TYR HB2 . . 3.790 2.410 2.126 2.726 . 0 0 "[ . 1 . ]" 1
318 2 37 TYR H 2 37 TYR HB3 . . 3.520 2.511 2.075 3.516 . 0 0 "[ . 1 . ]" 1
319 2 37 TYR H 2 38 ILE H . . 3.790 3.093 2.844 3.285 . 0 0 "[ . 1 . ]" 1
320 2 37 TYR HA 2 37 TYR HB2 . . 2.930 2.408 2.233 2.885 . 0 0 "[ . 1 . ]" 1
321 2 37 TYR HB2 2 38 ILE H . . 4.480 3.708 2.336 4.009 . 0 0 "[ . 1 . ]" 1
322 2 38 ILE H 2 38 ILE HB . . 3.110 2.594 2.376 3.595 0.485 10 0 "[ . 1 . ]" 1
323 2 38 ILE H 2 39 GLY H . . 3.860 2.907 2.780 3.000 . 0 0 "[ . 1 . ]" 1
324 2 38 ILE HA 2 40 ARG H . . 4.880 4.633 4.193 4.878 . 0 0 "[ . 1 . ]" 1
325 2 38 ILE HA 2 41 ARG H . . 4.350 3.640 3.039 5.222 0.872 7 1 "[ . + 1 . ]" 1
326 2 38 ILE HA 2 42 LEU H . . 4.420 4.021 3.317 4.477 0.057 6 0 "[ . 1 . ]" 1
327 2 38 ILE HB 2 39 GLY H . . 3.610 2.848 2.263 4.121 0.511 13 1 "[ . 1 + . ]" 1
328 2 39 GLY H 2 40 ARG H . . 3.360 3.035 2.850 3.164 . 0 0 "[ . 1 . ]" 1
329 2 39 GLY HA3 2 40 ARG H . . 3.210 3.531 3.465 3.588 0.378 1 0 "[ . 1 . ]" 1
330 2 40 ARG H 2 40 ARG QB . . 3.650 2.263 2.085 2.648 . 0 0 "[ . 1 . ]" 1
331 2 40 ARG H 2 41 ARG H . . 3.020 2.900 2.408 3.131 0.111 10 0 "[ . 1 . ]" 1
332 2 40 ARG H 2 42 LEU H . . 4.570 4.420 4.156 4.679 0.109 5 0 "[ . 1 . ]" 1
333 2 40 ARG HA 2 41 ARG H . . 3.450 3.534 3.484 3.578 0.128 7 0 "[ . 1 . ]" 1
334 2 40 ARG HA 2 42 LEU H . . 4.790 4.528 4.077 5.284 0.494 7 0 "[ . 1 . ]" 1
335 2 40 ARG HA 2 43 THR H . . 3.730 3.799 3.123 6.565 2.835 6 2 "[ .+- 1 . ]" 1
336 2 41 ARG H 2 41 ARG QB . . 2.570 2.208 2.003 2.477 . 0 0 "[ . 1 . ]" 1
337 2 41 ARG HA 2 42 LEU H . . 3.480 3.497 3.456 3.533 0.053 10 0 "[ . 1 . ]" 1
338 2 41 ARG HA 2 43 THR H . . 4.010 4.448 3.800 5.303 1.293 8 8 "[ *.**+** *- . ]" 1
339 2 41 ARG HA 2 44 THR H . . 4.260 4.148 3.020 5.921 1.661 8 4 "[- . +** . ]" 1
340 2 41 ARG QG 2 42 LEU H . . 6.380 4.189 3.441 4.506 . 0 0 "[ . 1 . ]" 1
341 2 42 LEU H 2 42 LEU QB . . 2.650 2.278 2.040 2.762 0.112 6 0 "[ . 1 . ]" 1
342 2 42 LEU H 2 42 LEU HG . . 2.800 2.932 2.151 4.327 1.527 10 6 "[ * - * +* *. ]" 1
343 2 42 LEU H 2 44 THR H . . 4.880 4.743 4.078 5.430 0.550 1 1 "[+ . 1 . ]" 1
344 2 42 LEU HB2 2 43 THR H . . 3.390 2.961 2.472 3.929 0.539 7 1 "[ . + 1 . ]" 1
345 2 42 LEU HB3 2 43 THR H . . 3.390 3.284 2.543 3.952 0.562 1 1 "[+ . 1 . ]" 1
346 2 43 THR H 2 43 THR HA . . 2.860 2.770 2.681 2.850 . 0 0 "[ . 1 . ]" 1
347 2 43 THR H 2 43 THR HB . . 2.550 3.413 2.476 3.649 1.099 1 14 [+***.****1**-***] 1
348 2 43 THR H 2 44 THR H . . 2.830 2.686 2.270 2.899 0.069 3 0 "[ . 1 . ]" 1
349 2 44 THR H 2 44 THR HB . . 2.770 3.275 2.508 3.863 1.093 3 11 "[**+ .** **-* **]" 1
350 2 44 THR HA 2 45 SER H . . 2.930 2.493 2.071 3.174 0.244 2 0 "[ . 1 . ]" 1
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