NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565159 |
2lxo   |
18684 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lxo
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 184
_Distance_constraint_stats_list.Viol_count 2482
_Distance_constraint_stats_list.Viol_total 64254.375
_Distance_constraint_stats_list.Viol_max 3.814
_Distance_constraint_stats_list.Viol_rms 1.0305
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8730
_Distance_constraint_stats_list.Viol_average_violations_only 1.2944
_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 6 LEU 152.321 3.266 13 20 [-***********+*******]
1 7 GLN 62.752 2.815 6 20 [*****+***-**********]
1 8 LYS 227.875 2.487 13 20 [************+*-*****]
1 9 TYR 183.966 3.814 15 20 [**************+*****]
1 10 TYR 217.485 2.169 20 20 [******-************+]
1 11 CYS 207.454 3.266 13 20 [************+******-]
1 17 ILE 20.314 2.632 11 11 "[** -** 1+ ** * **]"
1 18 CYS 119.522 3.312 4 20 [***+**********-*****]
1 19 HIS 365.191 3.218 3 20 [**+***********-*****]
1 20 PRO 44.196 2.351 13 20 [***********-+*******]
1 21 VAL 270.489 3.371 4 20 [***+***************-]
1 22 PHE 523.528 3.371 4 20 [***+************-***]
1 23 CYS 95.312 2.567 5 20 [****+***********-***]
1 24 PRO 70.110 1.928 14 20 [**-**********+******]
1 25 ARG 16.905 0.560 13 20 [********-***+*******]
1 26 ARG 54.705 3.659 11 20 [*-********+*********]
1 27 TYR 298.016 3.187 12 20 [********-**+********]
1 28 LYS 210.504 2.646 9 20 [-*******+***********]
1 29 GLN 249.971 3.765 1 20 [+*****-*************]
1 30 ILE 324.652 3.524 3 20 [-*+*****************]
1 31 GLY 182.570 3.100 20 20 [*****-*************+]
1 32 THR 275.718 3.570 20 20 [*******************+]
1 33 CYS 188.601 3.814 15 20 [**************+-****]
1 35 LEU 48.893 2.433 5 17 "[* **+* *****-*.*****]"
1 36 PRO 77.567 2.055 1 20 [+**********-********]
1 37 GLY 48.447 2.055 1 20 [+*********-*********]
1 38 THR 477.142 3.570 20 20 [***************-***+]
1 39 LYS 324.108 3.312 4 20 [***+***-************]
1 40 CYS 110.000 1.945 11 20 [**********+********-]
1 41 CYS 251.942 3.524 3 20 [**+*******-*********]
1 42 LYS 246.818 3.765 1 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 6 LEU H 1 6 LEU HA . . 2.610 2.559 2.206 2.814 0.204 5 0 "[ . 1 . 2]" 1
2 1 6 LEU H 1 6 LEU QB . . 3.160 2.815 2.037 3.246 0.086 9 0 "[ . 1 . 2]" 1
3 1 6 LEU H 1 6 LEU QD . . 4.220 3.319 1.855 4.175 . 0 0 "[ . 1 . 2]" 1
4 1 6 LEU H 1 6 LEU HG . . 1.800 3.970 2.679 4.471 2.671 13 20 [-***********+*******] 1
5 1 6 LEU H 1 7 GLN H . . 1.800 4.218 3.551 4.615 2.815 6 20 [*****+-*************] 1
6 1 6 LEU HA 1 11 CYS H . . 1.800 4.724 4.430 5.066 3.266 13 20 [-***********+*******] 1
7 1 6 LEU QB 1 7 GLN H . . 3.770 3.333 2.673 3.876 0.106 10 0 "[ . 1 . 2]" 1
8 1 6 LEU QD 1 7 GLN H . . 4.360 2.542 1.856 3.583 . 0 0 "[ . 1 . 2]" 1
9 1 6 LEU QD 1 11 CYS H . . 4.450 4.448 4.319 4.545 0.095 12 0 "[ . 1 . 2]" 1
10 1 7 GLN H 1 7 GLN QB . . 3.490 2.687 2.308 3.003 . 0 0 "[ . 1 . 2]" 1
11 1 7 GLN H 1 8 LYS H . . 1.800 2.512 2.029 3.199 1.399 20 13 "[ **. ** -* **.****+]" 1
12 1 7 GLN QB 1 8 LYS H . . 3.730 2.145 1.880 2.400 . 0 0 "[ . 1 . 2]" 1
13 1 8 LYS H 1 8 LYS QB . . 3.280 3.481 3.409 3.511 0.231 9 0 "[ . 1 . 2]" 1
14 1 8 LYS H 1 8 LYS QG . . 1.800 2.521 2.362 2.591 0.791 17 20 [****************+**-] 1
15 1 8 LYS H 1 9 TYR H . . 1.800 3.063 2.944 3.204 1.404 9 20 [********+********-**] 1
16 1 8 LYS H 1 9 TYR QD . . 1.800 2.301 2.189 2.451 0.651 9 10 "[ *** *+* ** - * 2]" 1
17 1 8 LYS H 1 10 TYR H . . 1.800 2.240 2.161 2.297 0.497 4 0 "[ . 1 . 2]" 1
18 1 8 LYS H 1 10 TYR QD . . 1.800 2.218 2.060 2.359 0.559 4 5 "[ +. - 1 *. ** 2]" 1
19 1 8 LYS H 1 11 CYS H . . 1.800 2.220 2.146 2.347 0.547 20 1 "[ . 1 . +]" 1
20 1 8 LYS H 1 11 CYS HA . . 1.800 3.128 3.040 3.233 1.433 14 20 [***********-*+******] 1
21 1 8 LYS H 1 11 CYS QB . . 1.800 2.654 2.446 2.876 1.076 20 20 [****-**************+] 1
22 1 8 LYS HA 1 9 TYR QD . . 1.800 4.250 4.201 4.287 2.487 13 20 [************+*-*****] 1
23 1 8 LYS HA 1 10 TYR H . . 1.800 3.886 3.791 3.969 2.169 20 20 [*********-*********+] 1
24 1 8 LYS QB 1 9 TYR H . . 4.710 2.557 2.404 2.753 . 0 0 "[ . 1 . 2]" 1
25 1 9 TYR H 1 9 TYR QB . . 3.270 2.122 2.103 2.132 . 0 0 "[ . 1 . 2]" 1
26 1 9 TYR H 1 10 TYR H . . 1.800 2.908 2.857 2.947 1.147 4 20 [***+**************-*] 1
27 1 9 TYR HA 1 10 TYR H . . 3.160 3.525 3.490 3.548 0.388 4 0 "[ . 1 . 2]" 1
28 1 9 TYR QB 1 10 TYR H . . 3.910 3.582 3.534 3.651 . 0 0 "[ . 1 . 2]" 1
29 1 9 TYR QD 1 33 CYS HA . . 1.800 5.310 4.946 5.614 3.814 15 20 [************-*+*****] 1
30 1 10 TYR H 1 10 TYR HB2 . . 3.760 3.818 3.782 3.857 0.097 18 0 "[ . 1 . 2]" 1
31 1 10 TYR H 1 10 TYR QB . . 3.190 2.752 2.672 2.824 . 0 0 "[ . 1 . 2]" 1
32 1 10 TYR H 1 10 TYR HB3 . . 3.760 2.823 2.732 2.903 . 0 0 "[ . 1 . 2]" 1
33 1 10 TYR H 1 10 TYR QD . . 1.800 1.887 1.807 2.103 0.303 19 0 "[ . 1 . 2]" 1
34 1 10 TYR HA 1 10 TYR QD . . 1.800 3.562 3.547 3.580 1.780 19 20 [*****************-+*] 1
35 1 10 TYR QB 1 11 CYS H . . 4.390 3.939 3.893 3.979 . 0 0 "[ . 1 . 2]" 1
36 1 10 TYR QD 1 11 CYS HA . . 1.800 2.928 2.799 3.046 1.246 9 20 [********+*********-*] 1
37 1 10 TYR QD 1 11 CYS QB . . 1.800 3.722 3.639 3.789 1.989 20 20 [********-**********+] 1
38 1 10 TYR QE 1 11 CYS HA . . 1.800 3.297 3.168 3.455 1.655 9 20 [********+*********-*] 1
39 1 11 CYS CB 1 40 CYS SG . . 3.000 3.117 2.966 3.200 0.200 20 0 "[ . 1 . 2]" 1
40 1 11 CYS H 1 11 CYS QB . . 3.190 2.099 2.026 2.191 . 0 0 "[ . 1 . 2]" 1
41 1 11 CYS SG 1 40 CYS CB . . 3.000 3.007 2.871 3.121 0.121 6 0 "[ . 1 . 2]" 1
42 1 11 CYS SG 1 40 CYS SG . . 2.000 2.127 1.980 2.264 0.264 15 0 "[ . 1 . 2]" 1
43 1 17 ILE H 1 17 ILE HB . . 3.390 3.505 3.424 3.562 0.172 9 0 "[ . 1 . 2]" 1
44 1 17 ILE H 1 17 ILE MD . . 1.800 2.701 1.797 4.432 2.632 11 11 "[** -** 1+ ** * **]" 1
45 1 18 CYS CB 1 33 CYS SG . . 3.000 3.054 2.909 3.197 0.197 6 0 "[ . 1 . 2]" 1
46 1 18 CYS H 1 18 CYS QB . . 3.270 3.024 2.242 3.425 0.155 18 0 "[ . 1 . 2]" 1
47 1 18 CYS HA 1 19 HIS H . . 2.790 2.487 2.295 2.735 . 0 0 "[ . 1 . 2]" 1
48 1 18 CYS HA 1 39 LYS H . . 1.800 4.854 4.398 5.112 3.312 4 20 [***+*-**************] 1
49 1 18 CYS HA 1 40 CYS HA . . 1.800 2.139 1.935 2.686 0.886 15 4 "[ *. -1 + *2]" 1
50 1 18 CYS HA 1 41 CYS H . . 1.800 3.373 2.708 3.941 2.141 15 20 [**********-***+*****] 1
51 1 18 CYS QB 1 19 HIS H . . 1.800 2.507 2.036 3.092 1.292 11 19 "[**********+***- ****]" 1
52 1 18 CYS SG 1 33 CYS CB . . 3.000 3.081 2.928 3.292 0.292 11 0 "[ . 1 . 2]" 1
53 1 18 CYS SG 1 33 CYS SG . . 2.000 2.034 1.821 2.257 0.257 12 0 "[ . 1 . 2]" 1
54 1 19 HIS H 1 19 HIS HB2 . . 4.190 2.405 2.366 2.568 . 0 0 "[ . 1 . 2]" 1
55 1 19 HIS H 1 19 HIS QB . . 3.640 2.188 2.182 2.210 . 0 0 "[ . 1 . 2]" 1
56 1 19 HIS H 1 19 HIS HB3 . . 4.190 2.522 2.411 2.598 . 0 0 "[ . 1 . 2]" 1
57 1 19 HIS H 1 38 THR HA . . 1.800 4.338 3.867 4.651 2.851 19 20 [***************-**+*] 1
58 1 19 HIS H 1 38 THR MG . . 1.800 3.649 2.989 4.988 3.188 9 20 [********+******-****] 1
59 1 19 HIS H 1 39 LYS H . . 1.800 3.716 3.407 3.890 2.090 20 20 [***************-***+] 1
60 1 19 HIS H 1 39 LYS O . . 1.800 2.215 2.159 2.269 0.469 12 0 "[ . 1 . 2]" 1
61 1 19 HIS H 1 40 CYS HA . . 1.800 3.454 3.198 3.745 1.945 11 20 [***-******+*********] 1
62 1 19 HIS H 1 41 CYS H . . 1.800 2.903 2.771 3.279 1.479 16 20 [*************-*+****] 1
63 1 19 HIS HA 1 19 HIS HD1 . . 1.800 3.371 3.327 3.410 1.610 3 20 [**+**********-******] 1
64 1 19 HIS HA 1 19 HIS HE2 . . 5.140 5.420 5.385 5.436 0.296 14 0 "[ . 1 . 2]" 1
65 1 19 HIS QB 1 19 HIS HD1 . . 3.290 2.928 2.917 2.947 . 0 0 "[ . 1 . 2]" 1
66 1 19 HIS HB2 1 19 HIS HD1 . . 3.790 3.843 3.840 3.845 0.055 11 0 "[ . 1 . 2]" 1
67 1 19 HIS HB3 1 19 HIS HD1 . . 3.790 3.036 3.021 3.061 . 0 0 "[ . 1 . 2]" 1
68 1 19 HIS HD1 1 22 PHE H . . 1.800 2.179 2.092 2.238 0.438 13 0 "[ . 1 . 2]" 1
69 1 19 HIS HD1 1 38 THR MG . . 1.800 4.093 3.370 5.018 3.218 3 20 [**+****************-] 1
70 1 19 HIS HE2 1 22 PHE QE . . 1.800 2.365 2.315 2.456 0.656 14 20 [*************+***-**] 1
71 1 19 HIS HE2 1 22 PHE HZ . . 1.800 4.325 4.233 4.415 2.615 14 20 [**********-**+******] 1
72 1 19 HIS N 1 39 LYS O . . 2.700 3.111 3.037 3.147 0.447 16 0 "[ . 1 . 2]" 1
73 1 20 PRO HA 1 21 VAL H . . 2.670 2.213 2.193 2.236 . 0 0 "[ . 1 . 2]" 1
74 1 20 PRO HA 1 22 PHE H . . 1.800 4.010 3.940 4.151 2.351 13 20 [***********-+*******] 1
75 1 21 VAL H 1 21 VAL HA . . 2.720 2.228 2.222 2.237 . 0 0 "[ . 1 . 2]" 1
76 1 21 VAL H 1 21 VAL QG . . 1.800 2.578 2.551 2.625 0.825 11 20 [*-********+*********] 1
77 1 21 VAL H 1 22 PHE H . . 1.800 3.561 3.478 3.652 1.852 13 20 [************+-******] 1
78 1 21 VAL H 1 38 THR MG . . 1.800 3.656 2.653 4.434 2.634 3 20 [**+****************-] 1
79 1 21 VAL HA 1 22 PHE QD . . 1.800 5.137 5.089 5.171 3.371 4 20 [***+*********-******] 1
80 1 21 VAL HB 1 22 PHE H . . 1.800 2.314 2.198 2.392 0.592 14 14 "[*** **** *** +. ** -]" 1
81 1 21 VAL HB 1 22 PHE QD . . 1.800 2.985 2.932 3.023 1.223 11 20 [******-***+*********] 1
82 1 21 VAL HB 1 22 PHE QE . . 1.800 4.548 4.466 4.603 2.803 18 20 [******-**********+**] 1
83 1 21 VAL QG 1 22 PHE H . . 1.800 3.144 3.084 3.176 1.376 14 20 [************-+******] 1
84 1 21 VAL QG 1 22 PHE QD . . 3.820 3.625 3.600 3.653 . 0 0 "[ . 1 . 2]" 1
85 1 21 VAL QG 1 22 PHE QE . . 5.920 4.564 4.499 4.628 . 0 0 "[ . 1 . 2]" 1
86 1 22 PHE H 1 22 PHE QD . . 1.800 1.902 1.845 1.938 0.138 2 0 "[ . 1 . 2]" 1
87 1 22 PHE H 1 23 CYS H . . 1.800 4.296 4.217 4.367 2.567 5 20 [***-+***************] 1
88 1 22 PHE HA 1 22 PHE QD . . 1.800 3.504 3.494 3.510 1.710 18 20 [****************-+**] 1
89 1 22 PHE HA 1 23 CYS H . . 2.760 2.840 2.669 2.970 0.210 15 0 "[ . 1 . 2]" 1
90 1 22 PHE QB 1 22 PHE QE . . 4.330 4.009 4.008 4.010 . 0 0 "[ . 1 . 2]" 1
91 1 22 PHE QB 1 23 CYS H . . 1.800 2.242 2.155 2.396 0.596 5 7 "[ +** 1** *. - 2]" 1
92 1 22 PHE QD 1 23 CYS H . . 1.800 3.134 2.887 3.450 1.650 5 20 [***-+***************] 1
93 1 22 PHE QE 1 24 PRO HA . . 1.800 3.468 3.316 3.636 1.836 5 20 [**-*+***************] 1
94 1 22 PHE HZ 1 24 PRO HA . . 1.800 3.562 3.421 3.728 1.928 14 20 [***-*********+******] 1
95 1 23 CYS CB 1 41 CYS SG . . 3.000 3.259 3.208 3.316 0.316 4 0 "[ . 1 . 2]" 1
96 1 23 CYS H 1 23 CYS HB2 . . 3.750 2.866 2.745 3.032 . 0 0 "[ . 1 . 2]" 1
97 1 23 CYS H 1 23 CYS QB . . 3.110 2.606 2.487 2.711 . 0 0 "[ . 1 . 2]" 1
98 1 23 CYS H 1 23 CYS HB3 . . 3.750 3.057 2.765 3.374 . 0 0 "[ . 1 . 2]" 1
99 1 23 CYS SG 1 41 CYS CB . . 3.000 3.093 2.864 3.392 0.392 2 0 "[ . 1 . 2]" 1
100 1 23 CYS SG 1 41 CYS SG . . 2.000 1.787 1.657 1.902 . 0 0 "[ . 1 . 2]" 1
101 1 24 PRO QB 1 25 ARG H . . 3.240 1.717 1.673 1.748 . 0 0 "[ . 1 . 2]" 1
102 1 24 PRO QG 1 25 ARG H . . 3.470 3.545 3.490 3.584 0.114 10 0 "[ . 1 . 2]" 1
103 1 25 ARG H 1 25 ARG HA . . 2.830 2.903 2.898 2.906 0.076 7 0 "[ . 1 . 2]" 1
104 1 25 ARG H 1 25 ARG QB . . 2.500 2.503 2.474 2.529 0.029 4 0 "[ . 1 . 2]" 1
105 1 25 ARG HA 1 26 ARG H . . 2.560 2.470 2.415 2.506 . 0 0 "[ . 1 . 2]" 1
106 1 25 ARG QB 1 26 ARG H . . 3.720 2.686 2.613 2.828 . 0 0 "[ . 1 . 2]" 1
107 1 25 ARG O 1 27 TYR H . . 1.800 2.338 2.320 2.360 0.560 13 20 [********-***+*******] 1
108 1 25 ARG O 1 27 TYR N . . 2.700 2.853 2.774 2.932 0.232 17 0 "[ . 1 . 2]" 1
109 1 26 ARG H 1 26 ARG HA . . 2.780 2.170 2.161 2.180 . 0 0 "[ . 1 . 2]" 1
110 1 26 ARG H 1 26 ARG HE . . 1.800 4.535 2.310 5.459 3.659 11 20 [*-********+*********] 1
111 1 27 TYR H 1 27 TYR QB . . 2.950 2.578 2.556 2.633 . 0 0 "[ . 1 . 2]" 1
112 1 27 TYR H 1 28 LYS H . . 1.800 3.640 3.599 3.667 1.867 17 20 [****************+**-] 1
113 1 27 TYR HA 1 27 TYR QD . . 1.800 3.498 3.480 3.536 1.736 2 20 [*+****-*************] 1
114 1 27 TYR HA 1 42 LYS H . . 1.800 4.115 3.370 4.843 3.043 3 20 [**+**-**************] 1
115 1 27 TYR QB 1 28 LYS H . . 1.800 1.859 1.831 1.896 0.096 12 0 "[ . 1 . 2]" 1
116 1 27 TYR QD 1 28 LYS H . . 1.800 2.086 1.941 2.171 0.371 9 0 "[ . 1 . 2]" 1
117 1 27 TYR QD 1 41 CYS HA . . 1.800 4.087 4.013 4.197 2.397 10 20 [*****-***+**********] 1
118 1 27 TYR QD 1 42 LYS H . . 1.800 4.497 4.210 4.699 2.899 9 20 [*****-**+***********] 1
119 1 27 TYR QE 1 39 LYS H . . 1.800 4.828 4.716 4.987 3.187 12 20 [**-********+********] 1
120 1 28 LYS H 1 28 LYS HA . . 2.870 2.695 2.637 2.751 . 0 0 "[ . 1 . 2]" 1
121 1 28 LYS H 1 28 LYS QB . . 3.250 3.110 3.013 3.439 0.189 9 0 "[ . 1 . 2]" 1
122 1 28 LYS H 1 28 LYS QG . . 1.800 3.898 2.686 4.208 2.408 17 20 [********-*******+***] 1
123 1 28 LYS H 1 29 GLN H . . 1.800 3.150 2.632 3.608 1.808 9 20 [-*******+***********] 1
124 1 28 LYS H 1 41 CYS HA . . 1.800 3.074 2.846 3.341 1.541 2 20 [*+*****************-] 1
125 1 28 LYS H 1 42 LYS H . . 1.800 3.220 2.852 3.493 1.693 13 20 [************+******-] 1
126 1 28 LYS HA 1 29 GLN H . . 2.430 2.282 2.179 2.448 0.018 1 0 "[ . 1 . 2]" 1
127 1 28 LYS QB 1 29 GLN H . . 3.870 3.896 3.552 4.116 0.246 17 0 "[ . 1 . 2]" 1
128 1 28 LYS QG 1 29 GLN H . . 1.800 3.924 3.174 4.446 2.646 9 20 [********+**********-] 1
129 1 29 GLN H 1 29 GLN QB . . 2.880 2.169 2.067 2.239 . 0 0 "[ . 1 . 2]" 1
130 1 29 GLN H 1 30 ILE H . . 1.800 4.524 4.349 4.576 2.776 5 20 [****+****-**********] 1
131 1 29 GLN HA 1 30 ILE H . . 2.900 2.213 2.202 2.232 . 0 0 "[ . 1 . 2]" 1
132 1 29 GLN HA 1 41 CYS HA . . 1.800 3.507 3.431 3.595 1.795 9 20 [********+***-*******] 1
133 1 29 GLN HA 1 42 LYS H . . 1.800 5.342 5.090 5.565 3.765 1 20 [+******-************] 1
134 1 29 GLN QE 1 29 GLN QG . . 2.870 2.151 2.053 2.267 . 0 0 "[ . 1 . 2]" 1
135 1 29 GLN QE 1 31 GLY QA . . 4.980 3.446 2.032 4.864 . 0 0 "[ . 1 . 2]" 1
136 1 29 GLN QE 1 32 THR MG . . 1.800 2.786 1.930 3.852 2.052 20 14 "[*** .*- ******* * +]" 1
137 1 30 ILE H 1 30 ILE MD . . 1.800 3.573 3.170 4.158 2.358 17 20 [**************-*+***] 1
138 1 30 ILE H 1 31 GLY H . . 1.800 1.872 1.827 1.901 0.101 10 0 "[ . 1 . 2]" 1
139 1 30 ILE H 1 40 CYS O . . 1.800 1.989 1.856 2.091 0.291 20 0 "[ . 1 . 2]" 1
140 1 30 ILE H 1 41 CYS HA . . 1.800 3.834 3.312 4.155 2.355 13 20 [*-**********+*******] 1
141 1 30 ILE HB 1 31 GLY H . . 1.800 3.699 2.801 4.528 2.728 20 20 [***********-*******+] 1
142 1 30 ILE MD 1 31 GLY H . . 1.800 4.693 4.151 4.900 3.100 20 20 [***********-*******+] 1
143 1 30 ILE MD 1 41 CYS HA . . 1.800 4.025 2.717 5.324 3.524 3 20 [-*+*****************] 1
144 1 30 ILE MD 1 42 LYS H . . 1.800 4.167 2.997 5.073 3.273 3 20 [**+*******-*********] 1
145 1 30 ILE N 1 40 CYS O . . 2.700 2.734 2.628 2.946 0.246 2 0 "[ . 1 . 2]" 1
146 1 31 GLY H 1 32 THR H . . 1.800 4.060 3.372 4.416 2.616 20 20 [****-**************+] 1
147 1 31 GLY H 1 40 CYS H . . 1.800 3.000 2.414 3.296 1.496 8 20 [***-***+************] 1
148 1 31 GLY H 1 40 CYS QB . . 1.800 2.437 1.804 3.158 1.358 14 14 "[*** *- **1* *+.* ***]" 1
149 1 31 GLY QA 1 32 THR H . . 3.040 2.266 2.173 2.334 . 0 0 "[ . 1 . 2]" 1
150 1 31 GLY O 1 40 CYS H . . 1.800 1.864 1.752 2.061 0.261 12 0 "[ . 1 . 2]" 1
151 1 31 GLY O 1 40 CYS N . . 2.700 2.784 2.621 3.018 0.318 12 0 "[ . 1 . 2]" 1
152 1 32 THR H 1 32 THR MG . . 1.800 3.012 2.148 3.639 1.839 12 17 "[*** .*-****+* ******]" 1
153 1 32 THR HA 1 33 CYS H . . 3.270 2.194 2.153 2.283 . 0 0 "[ . 1 . 2]" 1
154 1 32 THR HA 1 39 LYS H . . 1.800 4.698 4.451 4.856 3.056 19 20 [*************-****+*] 1
155 1 32 THR HA 1 40 CYS H . . 1.800 2.773 2.242 3.150 1.350 13 19 [*********1**+******-] 1
156 1 32 THR MG 1 33 CYS H . . 1.800 3.782 3.265 4.114 2.314 14 20 [*************+***-**] 1
157 1 32 THR MG 1 38 THR H . . 1.800 5.274 4.973 5.370 3.570 20 20 [******-************+] 1
158 1 33 CYS H 1 33 CYS QB . . 3.500 2.937 2.577 3.412 . 0 0 "[ . 1 . 2]" 1
159 1 33 CYS H 1 38 THR HB . . 1.800 4.198 3.709 4.373 2.573 11 20 [**********+******-**] 1
160 1 33 CYS H 1 38 THR O . . 1.800 2.153 2.076 2.225 0.425 19 0 "[ . 1 . 2]" 1
161 1 33 CYS H 1 39 LYS HA . . 1.800 2.337 2.005 3.027 1.227 18 10 "[* . -*1 ****+**]" 1
162 1 33 CYS N 1 38 THR O . . 2.700 3.091 3.009 3.202 0.502 16 1 "[ . 1 .+ 2]" 1
163 1 35 LEU H 1 35 LEU QD . . 4.920 2.757 1.781 4.105 . 0 0 "[ . 1 . 2]" 1
164 1 35 LEU H 1 35 LEU HG . . 1.800 3.440 1.939 4.233 2.433 5 17 "[* **+* *****-*.*****]" 1
165 1 35 LEU O 1 38 THR H . . 1.800 2.161 2.129 2.198 0.398 15 0 "[ . 1 . 2]" 1
166 1 35 LEU O 1 38 THR N . . 2.700 3.143 3.114 3.194 0.494 15 0 "[ . 1 . 2]" 1
167 1 36 PRO HA 1 37 GLY H . . 3.070 2.830 2.218 3.233 0.163 11 0 "[ . 1 . 2]" 1
168 1 36 PRO HA 1 38 THR H . . 1.800 3.565 3.468 3.678 1.878 18 20 [***********-*****+**] 1
169 1 36 PRO QB 1 37 GLY H . . 1.800 3.820 3.802 3.855 2.055 1 20 [+*********-*********] 1
170 1 37 GLY H 1 38 THR H . . 1.800 2.109 1.854 2.268 0.468 2 0 "[ . 1 . 2]" 1
171 1 38 THR H 1 38 THR HB . . 3.650 3.004 2.498 3.656 0.006 6 0 "[ . 1 . 2]" 1
172 1 38 THR H 1 38 THR MG . . 1.800 3.765 3.079 4.006 2.206 7 20 [******+*-***********] 1
173 1 38 THR H 1 39 LYS H . . 1.800 3.939 3.469 4.281 2.481 15 20 [******-*******+*****] 1
174 1 38 THR HA 1 39 LYS H . . 2.720 2.214 2.151 2.306 . 0 0 "[ . 1 . 2]" 1
175 1 38 THR MG 1 39 LYS H . . 1.800 3.521 3.023 4.129 2.329 9 20 [-*******+***********] 1
176 1 39 LYS H 1 39 LYS QB . . 3.340 3.033 2.722 3.191 . 0 0 "[ . 1 . 2]" 1
177 1 39 LYS H 1 39 LYS QG . . 1.800 1.879 1.758 2.112 0.312 14 0 "[ . 1 . 2]" 1
178 1 39 LYS HA 1 40 CYS H . . 3.060 2.550 2.488 2.613 . 0 0 "[ . 1 . 2]" 1
179 1 40 CYS H 1 40 CYS QB . . 3.720 2.216 2.036 2.434 . 0 0 "[ . 1 . 2]" 1
180 1 40 CYS HA 1 41 CYS H . . 3.020 2.312 2.254 2.374 . 0 0 "[ . 1 . 2]" 1
181 1 40 CYS QB 1 41 CYS H . . 4.600 3.889 3.686 4.076 . 0 0 "[ . 1 . 2]" 1
182 1 41 CYS H 1 41 CYS QB . . 3.430 3.096 3.037 3.195 . 0 0 "[ . 1 . 2]" 1
183 1 41 CYS HA 1 42 LYS H . . 2.860 2.341 2.257 2.482 . 0 0 "[ . 1 . 2]" 1
184 1 41 CYS QB 1 42 LYS H . . 4.580 2.873 2.499 3.139 . 0 0 "[ . 1 . 2]" 1
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