NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
402974 |
1wib   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wib
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 206
_Distance_constraint_stats_list.Viol_count 1150
_Distance_constraint_stats_list.Viol_total 70117.438
_Distance_constraint_stats_list.Viol_max 9.076
_Distance_constraint_stats_list.Viol_rms 1.8529
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8509
_Distance_constraint_stats_list.Viol_average_violations_only 3.0486
_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 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PHE 0.199 0.165 8 0 "[ . 1 . 2]"
1 14 ASN 14.001 1.412 10 14 "[* **- * +* * ******]"
1 15 GLU 25.527 1.412 10 19 "[****- ***+**********]"
1 16 VAL 11.351 0.641 14 18 "[***-* *******+** ***]"
1 17 LYS 139.623 7.403 11 20 [***-******+*********]
1 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 VAL 278.398 6.987 20 20 [************-******+]
1 20 TYR 195.614 6.599 19 20 [***************-**+*]
1 21 LEU 251.745 9.076 19 20 [***************-**+*]
1 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 16.946 0.638 5 9 "[** + * 1- * ** *]"
1 24 THR 16.946 0.638 5 9 "[** + * 1- * ** *]"
1 25 GLY 60.289 3.481 20 20 [************-******+]
1 26 GLY 182.889 6.702 8 20 [**-****+************]
1 27 GLU 62.404 3.337 18 20 [**-**************+**]
1 28 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 32.409 3.435 4 12 "[** +-****1* * . **2]"
1 33 ALA 8.618 1.380 4 6 "[ +* * *1* . * 2]"
1 34 LEU 287.640 8.778 17 20 [***-************+***]
1 35 ALA 136.306 5.732 17 20 [****-***********+***]
1 36 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 12.113 0.747 4 17 "[** +-************* 2]"
1 38 ILE 42.025 2.626 20 20 [************-******+]
1 39 GLY 12.113 0.747 4 17 "[** +-************* 2]"
1 41 LEU 70.269 2.626 20 20 [***************-***+]
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 LEU 28.244 1.608 11 20 [**********+****-****]
1 44 SER 230.580 5.977 16 20 [************-**+****]
1 45 PRO 399.427 8.778 17 20 [****************+**-]
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LYS 232.353 5.977 16 20 [***************+***-]
1 48 VAL 17.682 0.965 2 20 [*+*****************-]
1 49 GLY 1.773 0.597 8 2 "[ . + 1 . -]"
1 50 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 ASP 1.205 0.321 10 0 "[ . 1 . 2]"
1 52 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ALA 221.974 6.702 8 20 [-******+************]
1 54 LYS 0.031 0.031 11 0 "[ . 1 . 2]"
1 55 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 TRP 84.307 4.321 13 20 [************+******-]
1 60 LYS 8.236 0.624 3 10 "[**+ * * 1 ** * *-]"
1 61 GLY 12.372 0.889 18 12 "[** *- 1* *****+*2]"
1 62 LEU 150.001 4.321 13 20 [*****-******+*******]
1 63 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 THR 365.775 9.076 19 20 [***-**************+*]
1 66 VAL 306.484 6.746 15 20 [**************+****-]
1 67 LYS 503.737 7.320 15 20 [***********-**+*****]
1 68 LEU 278.737 6.987 20 20 [************-******+]
1 69 THR 296.697 7.670 19 20 [**-***************+*]
1 70 ILE 411.035 7.403 11 20 [****-*****+*********]
1 71 GLN 75.192 3.994 20 20 [************-******+]
1 72 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 ARG 124.958 4.130 12 20 [****-******+********]
1 74 GLN 145.498 3.994 20 20 [************-******+]
1 75 ALA 0.666 0.082 3 0 "[ . 1 . 2]"
1 76 GLN 229.716 7.670 19 20 [**-***************+*]
1 77 ILE 71.062 4.108 15 20 [**-***********+*****]
1 78 GLU 135.104 7.320 15 20 [*-************+*****]
1 79 VAL 288.018 6.746 15 20 [**************+****-]
1 80 VAL 376.193 6.505 15 20 [***-**********+*****]
1 84 SER 74.076 5.106 2 20 [*+***************-**]
1 86 LEU 74.076 5.106 2 20 [*+***************-**]
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 10 LYS HA 1 10 LYS QG . . 3.670 3.503 3.502 3.503 . 0 0 "[ . 1 . 2]" 1
2 1 10 LYS HA 1 11 PHE H . . 3.240 2.305 2.150 2.706 . 0 0 "[ . 1 . 2]" 1
3 1 10 LYS QB 1 11 PHE H . . 3.920 2.931 1.918 3.747 . 0 0 "[ . 1 . 2]" 1
4 1 11 PHE H 1 11 PHE HB2 . . 3.900 2.826 2.243 4.065 0.165 8 0 "[ . 1 . 2]" 1
5 1 11 PHE H 1 11 PHE HB3 . . 3.900 3.454 2.377 3.927 0.027 5 0 "[ . 1 . 2]" 1
6 1 14 ASN QB 1 15 GLU H . . 3.870 3.250 2.803 3.728 . 0 0 "[ . 1 . 2]" 1
7 1 14 ASN QB 1 15 GLU QB . . 3.970 4.580 3.231 5.382 1.412 10 14 "[* **- * +* * ******]" 1
8 1 15 GLU H 1 15 GLU HB2 . . 3.840 2.758 2.235 3.759 . 0 0 "[ . 1 . 2]" 1
9 1 15 GLU H 1 15 GLU QB . . 3.240 2.594 2.163 3.050 . 0 0 "[ . 1 . 2]" 1
10 1 15 GLU H 1 15 GLU HB3 . . 3.840 3.443 2.602 4.015 0.175 17 0 "[ . 1 . 2]" 1
11 1 15 GLU H 1 16 VAL H . . 4.650 2.708 2.183 3.236 . 0 0 "[ . 1 . 2]" 1
12 1 15 GLU HA 1 16 VAL H . . 2.930 3.486 2.777 3.571 0.641 14 18 "[***-* *******+** ***]" 1
13 1 15 GLU QB 1 16 VAL H . . 4.120 2.473 1.888 3.866 . 0 0 "[ . 1 . 2]" 1
14 1 16 VAL H 1 17 LYS H . . 4.860 4.399 3.355 4.646 . 0 0 "[ . 1 . 2]" 1
15 1 16 VAL HA 1 17 LYS H . . 3.080 2.364 2.161 2.710 . 0 0 "[ . 1 . 2]" 1
16 1 17 LYS H 1 18 VAL H . . 4.870 4.508 4.223 4.637 . 0 0 "[ . 1 . 2]" 1
17 1 17 LYS H 1 70 ILE H . . 4.370 11.351 10.827 11.773 7.403 11 20 [***-******+*********] 1
18 1 18 VAL H 1 19 VAL H . . 5.290 4.314 4.149 4.448 . 0 0 "[ . 1 . 2]" 1
19 1 18 VAL HA 1 19 VAL H . . 3.130 2.171 2.140 2.247 . 0 0 "[ . 1 . 2]" 1
20 1 19 VAL H 1 19 VAL HB . . 3.650 2.555 2.438 2.631 . 0 0 "[ . 1 . 2]" 1
21 1 19 VAL H 1 19 VAL MG1 . . 3.900 3.802 3.744 3.841 . 0 0 "[ . 1 . 2]" 1
22 1 19 VAL H 1 19 VAL MG2 . . 3.900 2.824 2.564 3.045 . 0 0 "[ . 1 . 2]" 1
23 1 19 VAL H 1 68 LEU H . . 4.160 10.462 10.136 11.147 6.987 20 20 [***-***************+] 1
24 1 19 VAL H 1 68 LEU QB . . 4.250 6.864 6.264 8.445 4.195 20 20 [**-****************+] 1
25 1 19 VAL H 1 69 THR HA . . 4.480 8.470 8.233 8.808 4.328 18 20 [*********-*******+**] 1
26 1 19 VAL HA 1 19 VAL MG1 . . 3.440 2.413 2.258 2.503 . 0 0 "[ . 1 . 2]" 1
27 1 19 VAL HA 1 19 VAL MG2 . . 3.440 2.306 2.179 2.431 . 0 0 "[ . 1 . 2]" 1
28 1 19 VAL HA 1 20 TYR H . . 3.060 2.213 2.171 2.235 . 0 0 "[ . 1 . 2]" 1
29 1 19 VAL HB 1 68 LEU QB . . 4.120 4.916 4.280 6.514 2.394 8 9 "[ * *+-1* * . ***]" 1
30 1 19 VAL QG 1 20 TYR H . . 3.650 2.201 1.997 2.389 . 0 0 "[ . 1 . 2]" 1
31 1 19 VAL QG 1 68 LEU H . . 4.770 4.976 4.709 5.509 0.739 20 3 "[ . * 1 - . +]" 1
32 1 19 VAL QG 1 68 LEU QB . . 3.910 2.326 1.827 3.644 . 0 0 "[ . 1 . 2]" 1
33 1 20 TYR HA 1 21 LEU H . . 3.150 2.175 2.153 2.218 . 0 0 "[ . 1 . 2]" 1
34 1 20 TYR HA 1 67 LYS HA . . 4.030 9.804 9.356 10.629 6.599 19 20 [***************-**+*] 1
35 1 20 TYR HA 1 68 LEU H . . 4.560 8.567 8.214 9.340 4.780 19 20 [***************-**+*] 1
36 1 21 LEU H 1 21 LEU HB2 . . 4.090 2.511 2.370 2.890 . 0 0 "[ . 1 . 2]" 1
37 1 21 LEU H 1 21 LEU QB . . 3.590 2.471 2.338 2.812 . 0 0 "[ . 1 . 2]" 1
38 1 21 LEU H 1 21 LEU HB3 . . 4.090 3.687 3.561 3.852 . 0 0 "[ . 1 . 2]" 1
39 1 21 LEU H 1 65 THR MG . . 4.300 12.706 12.253 13.376 9.076 19 20 [***************-**+*] 1
40 1 21 LEU H 1 67 LYS HA . . 4.670 8.852 8.304 9.761 5.091 19 20 [***************-**+*] 1
41 1 21 LEU HA 1 22 ARG H . . 3.440 2.183 2.153 2.225 . 0 0 "[ . 1 . 2]" 1
42 1 21 LEU QB 1 22 ARG H . . 4.000 3.043 2.867 3.228 . 0 0 "[ . 1 . 2]" 1
43 1 21 LEU HB2 1 22 ARG H . . 4.590 4.156 3.974 4.352 . 0 0 "[ . 1 . 2]" 1
44 1 21 LEU HB3 1 22 ARG H . . 4.590 3.130 2.937 3.327 . 0 0 "[ . 1 . 2]" 1
45 1 22 ARG H 1 22 ARG QB . . 3.340 2.683 2.467 2.871 . 0 0 "[ . 1 . 2]" 1
46 1 22 ARG H 1 23 CYS H . . 4.560 4.372 4.277 4.478 . 0 0 "[ . 1 . 2]" 1
47 1 22 ARG HA 1 23 CYS H . . 3.040 2.258 2.181 2.378 . 0 0 "[ . 1 . 2]" 1
48 1 22 ARG QB 1 23 CYS H . . 3.880 2.775 2.459 3.026 . 0 0 "[ . 1 . 2]" 1
49 1 22 ARG HB2 1 23 CYS H . . 4.430 3.939 3.488 4.198 . 0 0 "[ . 1 . 2]" 1
50 1 22 ARG HB3 1 23 CYS H . . 4.430 2.839 2.490 3.104 . 0 0 "[ . 1 . 2]" 1
51 1 23 CYS QB 1 24 THR H . . 3.240 3.530 3.067 3.878 0.638 5 9 "[** + * 1- * ** *]" 1
52 1 23 CYS HB2 1 24 THR H . . 3.950 4.147 3.147 4.429 0.479 2 0 "[ . 1 . 2]" 1
53 1 23 CYS HB3 1 24 THR H . . 3.950 3.983 3.210 4.373 0.423 17 0 "[ . 1 . 2]" 1
54 1 25 GLY H 1 62 LEU H . . 4.360 7.374 6.893 7.841 3.481 20 20 [************-******+] 1
55 1 26 GLY H 1 27 GLU H . . 4.010 4.593 4.332 4.650 0.640 18 17 "[* -**** *********+ *]" 1
56 1 26 GLY H 1 53 ALA HA . . 4.460 10.177 9.449 11.162 6.702 8 20 [******-+************] 1
57 1 26 GLY QA 1 53 ALA HA . . 4.210 7.055 6.396 8.091 3.881 8 20 [******-+************] 1
58 1 27 GLU H 1 28 VAL H . . 4.660 2.974 2.628 3.314 . 0 0 "[ . 1 . 2]" 1
59 1 27 GLU H 1 53 ALA HA . . 4.230 6.767 6.036 7.567 3.337 18 20 [-****************+**] 1
60 1 32 SER HA 1 35 ALA H . . 4.150 5.494 2.936 7.585 3.435 4 12 "[** +-****1* * . **2]" 1
61 1 33 ALA H 1 34 LEU H . . 3.690 2.947 1.908 4.276 0.586 7 2 "[ -. + 1 . 2]" 1
62 1 33 ALA H 1 35 ALA H . . 4.750 4.592 2.973 6.130 1.380 4 6 "[ +- * *1* . * 2]" 1
63 1 34 LEU H 1 34 LEU HB2 . . 4.130 2.993 2.102 3.747 . 0 0 "[ . 1 . 2]" 1
64 1 34 LEU H 1 34 LEU QB . . 3.380 2.505 2.076 2.959 . 0 0 "[ . 1 . 2]" 1
65 1 34 LEU H 1 34 LEU HB3 . . 4.130 3.052 2.276 3.745 . 0 0 "[ . 1 . 2]" 1
66 1 34 LEU H 1 35 ALA H . . 3.440 2.204 1.871 2.525 . 0 0 "[ . 1 . 2]" 1
67 1 34 LEU QB 1 35 ALA H . . 3.770 3.165 2.786 3.503 . 0 0 "[ . 1 . 2]" 1
68 1 34 LEU QB 1 45 PRO HA . . 5.020 11.501 10.965 12.368 7.348 20 20 [******-************+] 1
69 1 34 LEU QB 1 45 PRO QB . . 3.680 11.497 10.848 12.458 8.778 17 20 [*-**************+***] 1
70 1 34 LEU HB2 1 35 ALA H . . 4.480 3.638 2.872 4.360 . 0 0 "[ . 1 . 2]" 1
71 1 34 LEU HB3 1 35 ALA H . . 4.480 3.719 2.989 4.359 . 0 0 "[ . 1 . 2]" 1
72 1 35 ALA H 1 45 PRO QB . . 4.900 9.748 9.165 10.632 5.732 17 20 [*-**************+***] 1
73 1 35 ALA HA 1 38 ILE H . . 4.650 3.130 3.045 3.217 . 0 0 "[ . 1 . 2]" 1
74 1 36 PRO HA 1 39 GLY H . . 4.400 3.926 3.831 4.033 . 0 0 "[ . 1 . 2]" 1
75 1 37 LYS HA 1 37 LYS HG2 . . 4.160 3.852 3.852 3.853 . 0 0 "[ . 1 . 2]" 1
76 1 37 LYS HA 1 37 LYS QG . . 3.610 3.503 3.502 3.503 . 0 0 "[ . 1 . 2]" 1
77 1 37 LYS HA 1 37 LYS HG3 . . 4.160 4.025 4.024 4.026 . 0 0 "[ . 1 . 2]" 1
78 1 37 LYS QB 1 38 ILE H . . 3.800 3.356 3.284 3.415 . 0 0 "[ . 1 . 2]" 1
79 1 37 LYS QB 1 39 GLY H . . 4.590 5.196 4.649 5.337 0.747 4 17 "[** +-************* 2]" 1
80 1 37 LYS QG 1 39 GLY H . . 5.340 4.969 4.763 5.059 . 0 0 "[ . 1 . 2]" 1
81 1 38 ILE H 1 39 GLY H . . 3.490 2.574 2.477 2.645 . 0 0 "[ . 1 . 2]" 1
82 1 38 ILE HA 1 41 LEU QB . . 4.190 6.291 5.990 6.816 2.626 20 20 [************-******+] 1
83 1 41 LEU QB 1 42 GLY H . . 4.460 3.258 3.194 3.367 . 0 0 "[ . 1 . 2]" 1
84 1 41 LEU QB 1 43 LEU H . . 4.000 5.412 5.150 5.608 1.608 11 20 [**********+****-****] 1
85 1 42 GLY H 1 43 LEU H . . 3.400 2.877 2.769 3.045 . 0 0 "[ . 1 . 2]" 1
86 1 43 LEU H 1 44 SER H . . 4.780 2.910 1.889 3.164 . 0 0 "[ . 1 . 2]" 1
87 1 44 SER H 1 47 LYS QB . . 4.550 9.862 9.460 10.527 5.977 16 20 [***************+***-] 1
88 1 44 SER QB 1 47 LYS H . . 3.860 6.388 6.170 6.716 2.856 20 20 [************-******+] 1
89 1 44 SER QB 1 47 LYS QB . . 3.490 7.179 6.851 7.849 4.359 20 20 [************-******+] 1
90 1 45 PRO HA 1 48 VAL H . . 4.050 4.875 4.576 5.015 0.965 2 20 [*+*****************-] 1
91 1 46 LYS HA 1 46 LYS QD . . 4.490 3.381 3.380 3.382 . 0 0 "[ . 1 . 2]" 1
92 1 46 LYS QB 1 47 LYS H . . 3.710 3.241 3.029 3.381 . 0 0 "[ . 1 . 2]" 1
93 1 46 LYS HB2 1 47 LYS H . . 4.450 3.380 3.132 3.546 . 0 0 "[ . 1 . 2]" 1
94 1 46 LYS HB3 1 47 LYS H . . 4.450 4.167 4.023 4.263 . 0 0 "[ . 1 . 2]" 1
95 1 47 LYS H 1 47 LYS QB . . 3.280 2.266 2.150 2.483 . 0 0 "[ . 1 . 2]" 1
96 1 47 LYS H 1 47 LYS QG . . 4.660 3.429 2.084 4.056 . 0 0 "[ . 1 . 2]" 1
97 1 47 LYS H 1 48 VAL H . . 3.730 2.699 2.603 2.789 . 0 0 "[ . 1 . 2]" 1
98 1 47 LYS HA 1 47 LYS QG . . 3.720 2.556 2.200 3.437 . 0 0 "[ . 1 . 2]" 1
99 1 47 LYS HA 1 48 VAL HA . . 5.000 4.784 4.767 4.807 . 0 0 "[ . 1 . 2]" 1
100 1 47 LYS QB 1 48 VAL H . . 3.570 2.504 2.232 3.425 . 0 0 "[ . 1 . 2]" 1
101 1 47 LYS QB 1 49 GLY H . . 4.700 4.751 4.597 5.297 0.597 8 2 "[ . + 1 . -]" 1
102 1 48 VAL H 1 49 GLY H . . 3.790 2.741 2.679 2.797 . 0 0 "[ . 1 . 2]" 1
103 1 48 VAL HA 1 51 ASP H . . 4.340 3.789 3.604 3.865 . 0 0 "[ . 1 . 2]" 1
104 1 48 VAL HA 1 51 ASP HB2 . . 4.270 3.919 2.890 4.543 0.273 5 0 "[ . 1 . 2]" 1
105 1 48 VAL HA 1 51 ASP QB . . 3.480 3.006 2.854 3.107 . 0 0 "[ . 1 . 2]" 1
106 1 48 VAL HA 1 51 ASP HB3 . . 4.270 3.328 2.919 4.591 0.321 10 0 "[ . 1 . 2]" 1
107 1 48 VAL HA 1 52 ILE H . . 4.640 4.290 4.166 4.424 . 0 0 "[ . 1 . 2]" 1
108 1 49 GLY H 1 50 ASP H . . 3.750 2.618 2.583 2.648 . 0 0 "[ . 1 . 2]" 1
109 1 50 ASP H 1 51 ASP H . . 4.190 2.720 2.654 2.774 . 0 0 "[ . 1 . 2]" 1
110 1 51 ASP H 1 51 ASP HB2 . . 4.160 2.543 2.205 2.923 . 0 0 "[ . 1 . 2]" 1
111 1 51 ASP H 1 51 ASP QB . . 3.620 2.222 2.150 2.258 . 0 0 "[ . 1 . 2]" 1
112 1 51 ASP H 1 51 ASP HB3 . . 4.160 2.639 2.213 3.522 . 0 0 "[ . 1 . 2]" 1
113 1 51 ASP H 1 52 ILE H . . 3.920 2.641 2.584 2.706 . 0 0 "[ . 1 . 2]" 1
114 1 51 ASP HA 1 54 LYS H . . 4.130 3.486 3.353 3.670 . 0 0 "[ . 1 . 2]" 1
115 1 51 ASP HA 1 54 LYS QB . . 3.860 2.992 2.346 3.891 0.031 11 0 "[ . 1 . 2]" 1
116 1 51 ASP QB 1 52 ILE H . . 3.710 2.671 2.484 2.852 . 0 0 "[ . 1 . 2]" 1
117 1 51 ASP HB2 1 52 ILE H . . 4.330 3.777 2.781 4.148 . 0 0 "[ . 1 . 2]" 1
118 1 51 ASP HB3 1 52 ILE H . . 4.330 2.812 2.521 3.504 . 0 0 "[ . 1 . 2]" 1
119 1 52 ILE H 1 53 ALA H . . 3.680 2.700 2.559 2.786 . 0 0 "[ . 1 . 2]" 1
120 1 52 ILE HA 1 55 ALA H . . 4.420 3.698 3.546 3.898 . 0 0 "[ . 1 . 2]" 1
121 1 53 ALA HA 1 56 THR H . . 4.390 3.476 3.359 3.661 . 0 0 "[ . 1 . 2]" 1
122 1 54 LYS H 1 54 LYS QB . . 3.190 2.389 2.044 2.911 . 0 0 "[ . 1 . 2]" 1
123 1 54 LYS H 1 55 ALA H . . 3.490 2.765 2.672 2.818 . 0 0 "[ . 1 . 2]" 1
124 1 54 LYS H 1 56 THR H . . 4.670 4.159 3.970 4.415 . 0 0 "[ . 1 . 2]" 1
125 1 54 LYS QB 1 55 ALA H . . 3.640 2.776 2.458 3.371 . 0 0 "[ . 1 . 2]" 1
126 1 55 ALA H 1 56 THR H . . 3.250 2.644 2.570 2.782 . 0 0 "[ . 1 . 2]" 1
127 1 56 THR H 1 57 GLY H . . 3.560 2.631 2.473 2.731 . 0 0 "[ . 1 . 2]" 1
128 1 57 GLY H 1 58 ASP H . . 3.940 2.728 2.504 2.836 . 0 0 "[ . 1 . 2]" 1
129 1 58 ASP H 1 59 TRP H . . 3.790 2.627 2.419 2.918 . 0 0 "[ . 1 . 2]" 1
130 1 58 ASP H 1 60 LYS H . . 4.720 3.989 3.817 4.179 . 0 0 "[ . 1 . 2]" 1
131 1 59 TRP H 1 59 TRP HB2 . . 4.000 2.541 2.180 3.584 . 0 0 "[ . 1 . 2]" 1
132 1 59 TRP H 1 59 TRP QB . . 3.510 2.315 2.138 2.696 . 0 0 "[ . 1 . 2]" 1
133 1 59 TRP H 1 59 TRP HB3 . . 4.000 3.090 2.192 3.601 . 0 0 "[ . 1 . 2]" 1
134 1 59 TRP H 1 60 LYS H . . 3.400 2.485 2.314 2.564 . 0 0 "[ . 1 . 2]" 1
135 1 59 TRP H 1 60 LYS QB . . 4.610 4.874 4.256 5.234 0.624 3 10 "[**+ * * 1 ** * *-]" 1
136 1 59 TRP QB 1 62 LEU H . . 4.370 8.237 7.564 8.691 4.321 13 20 [**-*********+*******] 1
137 1 60 LYS H 1 60 LYS HB2 . . 3.680 3.207 2.196 3.768 0.088 13 0 "[ . 1 . 2]" 1
138 1 60 LYS H 1 60 LYS QB . . 3.080 2.849 2.174 3.198 0.118 8 0 "[ . 1 . 2]" 1
139 1 60 LYS H 1 60 LYS HB3 . . 3.680 3.478 3.339 3.684 0.004 9 0 "[ . 1 . 2]" 1
140 1 60 LYS H 1 61 GLY H . . 4.860 2.846 2.559 3.057 . 0 0 "[ . 1 . 2]" 1
141 1 60 LYS HA 1 61 GLY H . . 3.290 2.784 2.619 3.049 . 0 0 "[ . 1 . 2]" 1
142 1 60 LYS QB 1 61 GLY H . . 4.480 3.923 3.670 4.023 . 0 0 "[ . 1 . 2]" 1
143 1 61 GLY H 1 62 LEU H . . 3.760 4.379 4.067 4.649 0.889 18 12 "[** *- 1* *****+*2]" 1
144 1 63 ARG H 1 63 ARG QB . . 3.290 2.473 2.316 2.653 . 0 0 "[ . 1 . 2]" 1
145 1 63 ARG QB 1 64 ILE H . . 4.130 2.808 2.607 3.282 . 0 0 "[ . 1 . 2]" 1
146 1 64 ILE HA 1 65 THR H . . 3.370 2.156 2.140 2.215 . 0 0 "[ . 1 . 2]" 1
147 1 65 THR H 1 65 THR HB . . 3.660 3.874 3.813 3.957 0.297 18 0 "[ . 1 . 2]" 1
148 1 65 THR H 1 80 VAL H . . 4.650 10.529 10.126 11.155 6.505 15 20 [******-*******+*****] 1
149 1 65 THR HB 1 80 VAL H . . 4.390 7.271 6.827 7.566 3.176 14 20 [********-****+******] 1
150 1 65 THR HB 1 80 VAL HB . . 4.780 5.622 5.027 6.052 1.272 14 19 [***-.********+******] 1
151 1 65 THR HB 1 80 VAL QG . . 3.200 2.621 2.126 3.025 . 0 0 "[ . 1 . 2]" 1
152 1 65 THR MG 1 66 VAL H . . 3.620 3.593 3.398 3.935 0.315 8 0 "[ . 1 . 2]" 1
153 1 65 THR MG 1 80 VAL QG . . 3.550 2.949 2.601 3.117 . 0 0 "[ . 1 . 2]" 1
154 1 66 VAL H 1 66 VAL HB . . 3.670 2.535 2.452 2.699 . 0 0 "[ . 1 . 2]" 1
155 1 66 VAL H 1 66 VAL MG2 . . 3.680 3.801 3.765 3.828 0.148 5 0 "[ . 1 . 2]" 1
156 1 66 VAL HA 1 67 LYS H . . 3.280 2.156 2.143 2.193 . 0 0 "[ . 1 . 2]" 1
157 1 66 VAL HA 1 79 VAL HA . . 3.760 9.995 9.686 10.506 6.746 15 20 [********-*****+*****] 1
158 1 66 VAL HA 1 80 VAL H . . 3.880 9.010 8.722 9.418 5.538 15 20 [****-*********+*****] 1
159 1 66 VAL HB 1 67 LYS H . . 4.270 4.178 4.028 4.314 0.044 15 0 "[ . 1 . 2]" 1
160 1 66 VAL MG2 1 79 VAL HA . . 4.540 8.310 7.849 8.769 4.229 7 20 [******+************-] 1
161 1 67 LYS H 1 78 GLU H . . 4.180 10.935 10.563 11.500 7.320 15 20 [*-************+*****] 1
162 1 67 LYS H 1 79 VAL HA . . 4.260 8.656 8.363 9.295 5.035 15 20 [*-************+*****] 1
163 1 67 LYS H 1 80 VAL H . . 4.820 8.095 7.783 8.585 3.765 15 20 [*******-******+*****] 1
164 1 67 LYS H 1 80 VAL QG . . 4.170 4.972 4.493 5.294 1.124 11 17 "[****.** **+-***** **]" 1
165 1 67 LYS HA 1 68 LEU H . . 3.210 2.183 2.150 2.277 . 0 0 "[ . 1 . 2]" 1
166 1 67 LYS HA 1 80 VAL QG . . 5.120 3.544 3.033 3.864 . 0 0 "[ . 1 . 2]" 1
167 1 68 LEU H 1 68 LEU QB . . 3.810 2.671 2.335 2.993 . 0 0 "[ . 1 . 2]" 1
168 1 68 LEU HA 1 69 THR H . . 3.180 2.153 2.141 2.200 . 0 0 "[ . 1 . 2]" 1
169 1 68 LEU QB 1 69 THR H . . 4.130 3.356 2.953 3.874 . 0 0 "[ . 1 . 2]" 1
170 1 69 THR H 1 70 ILE H . . 4.570 4.350 4.240 4.447 . 0 0 "[ . 1 . 2]" 1
171 1 69 THR H 1 76 GLN H . . 3.750 11.042 10.594 11.420 7.670 19 20 [-*****************+*] 1
172 1 69 THR H 1 77 ILE HA . . 5.060 8.613 8.290 9.168 4.108 15 20 [**-***********+*****] 1
173 1 69 THR HA 1 70 ILE H . . 3.340 2.144 2.138 2.174 . 0 0 "[ . 1 . 2]" 1
174 1 70 ILE H 1 70 ILE HB . . 3.590 2.715 2.564 2.865 . 0 0 "[ . 1 . 2]" 1
175 1 70 ILE H 1 70 ILE MG . . 3.850 3.727 2.335 3.920 0.070 15 0 "[ . 1 . 2]" 1
176 1 70 ILE HA 1 76 GLN H . . 4.300 8.494 8.177 8.785 4.485 5 20 [**-*+***************] 1
177 1 70 ILE MG 1 71 GLN H . . 3.610 2.886 2.325 3.673 0.063 4 0 "[ . 1 . 2]" 1
178 1 70 ILE MG 1 73 ARG H . . 4.480 6.583 6.367 6.848 2.368 1 20 [+***-***************] 1
179 1 70 ILE MG 1 73 ARG HA . . 4.370 8.324 8.107 8.500 4.130 12 20 [*******-***+********] 1
180 1 70 ILE MG 1 74 GLN H . . 4.280 7.566 7.208 7.730 3.450 19 20 [************-*****+*] 1
181 1 71 GLN H 1 74 GLN H . . 3.770 7.526 7.235 7.764 3.994 20 20 [************-******+] 1
182 1 71 GLN HA 1 72 ASN HA . . 4.530 4.398 4.395 4.416 . 0 0 "[ . 1 . 2]" 1
183 1 72 ASN H 1 73 ARG H . . 4.410 4.166 3.938 4.291 . 0 0 "[ . 1 . 2]" 1
184 1 73 ARG H 1 74 GLN H . . 3.670 2.793 2.547 3.001 . 0 0 "[ . 1 . 2]" 1
185 1 73 ARG HA 1 74 GLN HA . . 4.550 4.741 4.692 4.812 0.262 13 0 "[ . 1 . 2]" 1
186 1 74 GLN H 1 74 GLN QB . . 3.370 3.323 3.237 3.423 0.053 13 0 "[ . 1 . 2]" 1
187 1 74 GLN H 1 74 GLN QG . . 4.350 2.775 2.588 2.949 . 0 0 "[ . 1 . 2]" 1
188 1 74 GLN H 1 75 ALA H . . 4.680 2.711 2.610 2.862 . 0 0 "[ . 1 . 2]" 1
189 1 74 GLN HA 1 75 ALA H . . 2.980 2.820 2.654 2.973 . 0 0 "[ . 1 . 2]" 1
190 1 74 GLN QB 1 75 ALA H . . 3.820 3.829 3.738 3.902 0.082 3 0 "[ . 1 . 2]" 1
191 1 75 ALA HA 1 76 GLN H . . 3.110 2.286 2.193 2.425 . 0 0 "[ . 1 . 2]" 1
192 1 76 GLN H 1 76 GLN HB2 . . 4.150 3.040 2.339 3.776 . 0 0 "[ . 1 . 2]" 1
193 1 76 GLN H 1 76 GLN QB . . 3.620 2.648 2.279 3.155 . 0 0 "[ . 1 . 2]" 1
194 1 76 GLN H 1 76 GLN HB3 . . 4.150 3.268 2.306 3.863 . 0 0 "[ . 1 . 2]" 1
195 1 76 GLN HA 1 77 ILE H . . 3.050 2.182 2.144 2.209 . 0 0 "[ . 1 . 2]" 1
196 1 76 GLN QB 1 77 ILE H . . 3.980 3.242 3.005 3.531 . 0 0 "[ . 1 . 2]" 1
197 1 76 GLN HB2 1 77 ILE H . . 4.700 3.870 3.172 4.505 . 0 0 "[ . 1 . 2]" 1
198 1 76 GLN HB3 1 77 ILE H . . 4.700 3.688 3.124 4.331 . 0 0 "[ . 1 . 2]" 1
199 1 77 ILE HA 1 78 GLU H . . 3.170 2.186 2.141 2.230 . 0 0 "[ . 1 . 2]" 1
200 1 78 GLU H 1 79 VAL H . . 4.870 4.393 4.295 4.502 . 0 0 "[ . 1 . 2]" 1
201 1 78 GLU HA 1 79 VAL H . . 3.230 2.167 2.145 2.188 . 0 0 "[ . 1 . 2]" 1
202 1 79 VAL HA 1 80 VAL H . . 3.110 2.219 2.159 2.282 . 0 0 "[ . 1 . 2]" 1
203 1 79 VAL HA 1 80 VAL QG . . 3.910 3.564 3.372 3.762 . 0 0 "[ . 1 . 2]" 1
204 1 80 VAL H 1 80 VAL HB . . 3.740 2.513 2.446 2.592 . 0 0 "[ . 1 . 2]" 1
205 1 80 VAL H 1 80 VAL QG . . 3.350 2.528 2.291 2.783 . 0 0 "[ . 1 . 2]" 1
206 1 84 SER H 1 86 LEU QB . . 4.580 8.284 6.265 9.686 5.106 2 20 [*+***************-**] 1
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