NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642988 |
6g4i   |
34250 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6g4i
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 150
_Distance_constraint_stats_list.Viol_count 1259
_Distance_constraint_stats_list.Viol_total 14019.258
_Distance_constraint_stats_list.Viol_max 1.849
_Distance_constraint_stats_list.Viol_rms 0.4014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2337
_Distance_constraint_stats_list.Viol_average_violations_only 0.5568
_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 PHE 6.513 0.761 6 8 "[* .+** * ** - 2]"
1 2 LEU 6.716 0.761 6 8 "[* .+** * ** - 2]"
1 3 PRO 68.891 1.688 9 20 [*-******+***********]
1 4 ILE 103.291 1.185 2 20 [*+*********-********]
1 5 LEU 45.818 1.688 9 20 [**-*****+***********]
1 6 ALA 87.447 1.185 2 20 [*+****************-*]
1 7 SER 137.572 1.849 16 20 [**************-+****]
1 8 LEU 40.915 1.034 18 9 "[** . 1 * ****+-2]"
1 9 ALA 127.939 1.849 16 20 [************-**+****]
1 10 ALA 56.290 1.570 15 20 [-*************+*****]
1 11 LYS 62.186 1.221 13 20 [************+*******]
1 12 PHE 75.794 1.594 3 20 [**+*****************]
1 13 GLY 51.017 1.149 12 20 [******-****+********]
1 14 PRO 37.478 1.568 7 20 [******+*********-***]
1 15 LYS 52.121 1.122 7 20 [******+*********-***]
1 16 LEU 95.252 1.662 13 20 [**-*********+*******]
1 17 PHE 24.340 0.583 15 19 "[***********- *+*****]"
1 18 CYS 70.661 1.586 18 20 [****************-+**]
1 19 LEU 83.611 1.662 13 20 [************+***-***]
1 20 VAL 61.466 1.457 2 20 [*+*********-********]
1 21 THR 0.150 0.053 4 0 "[ . 1 . 2]"
1 22 LYS 28.670 1.077 11 20 [**********+********-]
1 23 LYS 28.983 1.077 11 20 [**********+********-]
1 24 CYS 22.105 1.586 18 7 "[ * . 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 PHE HA 1 2 LEU H . . 2.830 3.061 2.119 3.591 0.761 6 8 "[* .+** * ** - 2]" 1
2 1 2 LEU H 1 3 PRO QD . . 5.350 3.870 2.644 4.434 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU QB 1 5 LEU H . . 3.970 3.426 2.885 4.173 0.203 16 0 "[ . 1 . 2]" 1
4 1 3 PRO HA 1 4 ILE H . . 2.930 3.352 3.292 3.413 0.483 2 0 "[ . 1 . 2]" 1
5 1 3 PRO HA 1 5 LEU H . . 3.890 3.854 3.684 4.307 0.417 9 0 "[ . 1 . 2]" 1
6 1 3 PRO HA 1 6 ALA H . . 3.580 3.045 2.836 3.386 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO QB 1 4 ILE H . . 3.070 3.721 3.673 3.786 0.716 16 20 [*-*************+****] 1
8 1 3 PRO QB 1 5 LEU H . . 3.820 5.178 5.081 5.508 1.688 9 20 [**-*****+***********] 1
9 1 3 PRO QB 1 6 ALA H . . 3.650 4.619 4.309 4.812 1.162 2 20 [*+*************-****] 1
10 1 3 PRO QD 1 4 ILE H . . 4.240 3.015 2.710 3.551 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE HB . . 2.770 2.533 2.459 2.654 . 0 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 4 ILE QG . . 2.390 2.064 1.903 2.656 0.266 6 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 5 LEU H . . 2.680 2.763 2.688 2.857 0.177 15 0 "[ . 1 . 2]" 1
14 1 4 ILE H 1 6 ALA H . . 3.420 4.353 4.151 4.519 1.099 15 20 [-*************+*****] 1
15 1 4 ILE HA 1 5 LEU H . . 3.300 3.617 3.597 3.658 0.358 9 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 6 ALA H . . 4.070 4.637 4.442 4.726 0.656 2 16 "[ + ********-* * ****]" 1
17 1 4 ILE HA 1 7 SER H . . 2.400 3.464 3.331 3.572 1.172 9 20 [********+******-****] 1
18 1 4 ILE HB 1 5 LEU H . . 3.210 2.681 2.461 2.738 . 0 0 "[ . 1 . 2]" 1
19 1 4 ILE HB 1 6 ALA H . . 4.170 5.243 5.034 5.355 1.185 2 20 [*+******-***********] 1
20 1 4 ILE QG 1 5 LEU H . . 4.280 4.097 3.968 4.445 0.165 18 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 5 LEU QB . . 3.020 2.322 2.110 2.515 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 6 ALA H . . 2.930 2.784 2.648 2.873 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 6 ALA HA . . 5.500 5.358 5.250 5.434 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU H 1 6 ALA MB . . 5.270 4.375 4.268 4.464 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU H 1 7 SER H . . 3.950 4.186 4.109 4.328 0.378 16 0 "[ . 1 . 2]" 1
26 1 5 LEU HA 1 8 LEU H . . 3.480 3.505 3.222 3.849 0.369 17 0 "[ . 1 . 2]" 1
27 1 5 LEU HA 1 9 ALA H . . 3.730 3.870 3.676 3.992 0.262 10 0 "[ . 1 . 2]" 1
28 1 5 LEU QB 1 6 ALA H . . 3.490 2.568 2.473 2.829 . 0 0 "[ . 1 . 2]" 1
29 1 6 ALA H 1 6 ALA MB . . 3.300 2.197 2.191 2.207 . 0 0 "[ . 1 . 2]" 1
30 1 6 ALA H 1 7 SER H . . 2.560 2.766 2.712 2.853 0.293 1 0 "[ . 1 . 2]" 1
31 1 6 ALA H 1 8 LEU H . . 3.860 4.351 4.282 4.471 0.611 17 7 "[** . 1 ***+ -2]" 1
32 1 6 ALA HA 1 9 ALA H . . 3.330 3.462 3.315 3.662 0.332 14 0 "[ . 1 . 2]" 1
33 1 6 ALA MB 1 7 SER H . . 3.740 2.528 2.497 2.605 . 0 0 "[ . 1 . 2]" 1
34 1 7 SER H 1 7 SER HA . . 2.900 2.804 2.783 2.830 . 0 0 "[ . 1 . 2]" 1
35 1 7 SER H 1 7 SER HB2 . . 3.390 2.633 2.298 3.682 0.292 16 0 "[ . 1 . 2]" 1
36 1 7 SER H 1 7 SER QB . . 2.820 2.281 2.184 2.553 . 0 0 "[ . 1 . 2]" 1
37 1 7 SER H 1 7 SER HB3 . . 3.390 2.663 2.467 2.765 . 0 0 "[ . 1 . 2]" 1
38 1 7 SER H 1 8 LEU H . . 2.520 2.878 2.812 2.917 0.397 11 0 "[ . 1 . 2]" 1
39 1 7 SER H 1 9 ALA H . . 2.520 4.294 4.198 4.369 1.849 16 20 [***********-***+****] 1
40 1 7 SER HA 1 7 SER HB2 . . 2.990 2.527 2.369 2.606 . 0 0 "[ . 1 . 2]" 1
41 1 7 SER HA 1 7 SER QB . . 2.480 2.385 2.167 2.474 . 0 0 "[ . 1 . 2]" 1
42 1 7 SER HA 1 7 SER HB3 . . 2.990 2.955 2.471 3.083 0.093 8 0 "[ . 1 . 2]" 1
43 1 7 SER HA 1 8 LEU H . . 3.420 3.619 3.582 3.636 0.216 4 0 "[ . 1 . 2]" 1
44 1 7 SER HA 1 9 ALA H . . 3.330 4.669 4.547 4.800 1.470 16 20 [***********-***+****] 1
45 1 7 SER HA 1 10 ALA H . . 2.400 3.706 3.536 3.970 1.570 15 20 [-*************+*****] 1
46 1 7 SER HA 1 10 ALA MB . . 3.750 2.918 2.569 3.588 . 0 0 "[ . 1 . 2]" 1
47 1 7 SER QB 1 8 LEU H . . 3.440 2.770 2.532 3.541 0.101 17 0 "[ . 1 . 2]" 1
48 1 7 SER QB 1 11 LYS H . . 5.340 5.560 4.983 6.339 0.999 17 3 "[ * . 1 - + 2]" 1
49 1 8 LEU H 1 8 LEU QB . . 2.560 2.350 2.331 2.393 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU H 1 8 LEU HG . . 2.870 2.407 2.358 2.459 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 9 ALA H . . 2.930 2.837 2.750 2.938 0.008 14 0 "[ . 1 . 2]" 1
52 1 8 LEU H 1 9 ALA MB . . 5.500 4.416 4.328 4.555 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU HA 1 9 ALA H . . 3.480 3.634 3.614 3.669 0.189 14 0 "[ . 1 . 2]" 1
54 1 8 LEU HA 1 11 LYS H . . 3.550 3.563 3.281 4.024 0.474 16 0 "[ . 1 . 2]" 1
55 1 8 LEU HA 1 12 PHE H . . 3.610 3.811 3.336 4.644 1.034 18 2 "[ - . 1 . + 2]" 1
56 1 8 LEU QB 1 9 ALA H . . 2.590 2.581 2.522 2.648 0.058 12 0 "[ . 1 . 2]" 1
57 1 8 LEU HB2 1 9 ALA H . . 3.110 2.651 2.582 2.722 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HB3 1 9 ALA H . . 3.110 3.548 3.502 3.625 0.515 12 1 "[ . 1 + . 2]" 1
59 1 8 LEU HG 1 9 ALA H . . 5.270 4.601 4.530 4.659 . 0 0 "[ . 1 . 2]" 1
60 1 9 ALA H 1 9 ALA HA . . 2.830 2.768 2.744 2.795 . 0 0 "[ . 1 . 2]" 1
61 1 9 ALA H 1 9 ALA MB . . 3.240 2.182 2.173 2.202 . 0 0 "[ . 1 . 2]" 1
62 1 9 ALA H 1 10 ALA H . . 3.020 2.919 2.845 2.987 . 0 0 "[ . 1 . 2]" 1
63 1 9 ALA H 1 11 LYS H . . 3.890 4.343 4.188 4.438 0.548 4 7 "[ *+.* **1 - . *]" 1
64 1 9 ALA HA 1 12 PHE H . . 3.450 3.644 3.293 3.966 0.516 3 1 "[ + . 1 . 2]" 1
65 1 9 ALA HA 1 12 PHE QB . . 2.780 3.935 3.230 4.374 1.594 3 19 "[**+*************- **]" 1
66 1 9 ALA HA 1 13 GLY H . . 2.400 2.993 2.461 3.401 1.001 18 16 "[***** -**** **.**+ *]" 1
67 1 9 ALA MB 1 10 ALA H . . 3.870 2.510 2.444 2.567 . 0 0 "[ . 1 . 2]" 1
68 1 10 ALA H 1 10 ALA MB . . 3.200 2.182 2.163 2.232 . 0 0 "[ . 1 . 2]" 1
69 1 10 ALA H 1 11 LYS H . . 2.930 2.892 2.789 3.053 0.123 17 0 "[ . 1 . 2]" 1
70 1 10 ALA HA 1 11 LYS H . . 2.930 3.549 3.153 3.624 0.694 9 18 "[-*******+****** ***]" 1
71 1 10 ALA HA 1 13 GLY H . . 3.420 4.278 4.022 4.569 1.149 12 20 [***********+****-***] 1
72 1 10 ALA MB 1 11 LYS H . . 3.360 2.758 2.477 3.618 0.258 17 0 "[ . 1 . 2]" 1
73 1 10 ALA MB 1 13 GLY H . . 5.310 5.161 5.045 5.275 . 0 0 "[ . 1 . 2]" 1
74 1 11 LYS H 1 11 LYS QB . . 2.850 2.453 2.221 2.801 . 0 0 "[ . 1 . 2]" 1
75 1 11 LYS H 1 12 PHE H . . 2.740 2.488 1.804 2.864 0.124 12 0 "[ . 1 . 2]" 1
76 1 11 LYS H 1 13 GLY H . . 3.730 3.951 3.028 4.392 0.662 10 3 "[ - * + . 2]" 1
77 1 11 LYS HA 1 12 PHE H . . 2.400 3.547 3.270 3.621 1.221 13 20 [************+****-**] 1
78 1 11 LYS QB 1 12 PHE H . . 2.740 2.881 2.452 3.604 0.864 18 6 "[ ***. *1 -. + 2]" 1
79 1 12 PHE H 1 12 PHE QB . . 2.560 2.490 2.262 2.681 0.121 4 0 "[ . 1 . 2]" 1
80 1 12 PHE H 1 12 PHE QD . . 4.070 3.128 2.631 4.146 0.076 7 0 "[ . 1 . 2]" 1
81 1 12 PHE H 1 13 GLY H . . 2.680 2.278 2.023 2.535 . 0 0 "[ . 1 . 2]" 1
82 1 12 PHE HA 1 12 PHE QD . . 3.920 2.652 2.285 3.183 . 0 0 "[ . 1 . 2]" 1
83 1 12 PHE QB 1 13 GLY H . . 3.480 3.335 2.982 3.498 0.018 14 0 "[ . 1 . 2]" 1
84 1 12 PHE QB 1 16 LEU H . . 3.200 3.990 3.479 4.652 1.452 15 12 "[* - .** 1****+ ***]" 1
85 1 13 GLY H 1 13 GLY QA . . 2.560 2.126 2.115 2.142 . 0 0 "[ . 1 . 2]" 1
86 1 13 GLY H 1 14 PRO HD2 . . 4.260 2.682 2.406 2.927 . 0 0 "[ . 1 . 2]" 1
87 1 13 GLY H 1 14 PRO QD . . 3.380 2.632 2.376 2.849 . 0 0 "[ . 1 . 2]" 1
88 1 13 GLY H 1 14 PRO HD3 . . 4.260 3.838 3.672 3.947 . 0 0 "[ . 1 . 2]" 1
89 1 13 GLY H 1 15 LYS H . . 3.420 4.222 3.946 4.542 1.122 7 20 [*****-+*************] 1
90 1 14 PRO HA 1 15 LYS H . . 3.390 3.411 2.689 3.532 0.142 14 0 "[ . 1 . 2]" 1
91 1 14 PRO HA 1 16 LEU H . . 4.170 4.178 3.766 4.658 0.488 7 0 "[ . 1 . 2]" 1
92 1 14 PRO HA 1 17 PHE H . . 4.880 3.700 3.142 4.660 . 0 0 "[ . 1 . 2]" 1
93 1 14 PRO QB 1 15 LYS H . . 3.040 3.639 3.391 4.069 1.029 7 13 "[* **+* 1*** **- **]" 1
94 1 14 PRO QD 1 15 LYS H . . 3.860 3.104 2.816 3.916 0.056 7 0 "[ . 1 . 2]" 1
95 1 14 PRO QD 1 16 LEU H . . 3.500 4.596 4.478 5.068 1.568 7 20 [******+**-**********] 1
96 1 14 PRO HD2 1 15 LYS H . . 4.510 3.209 2.884 4.212 . 0 0 "[ . 1 . 2]" 1
97 1 14 PRO HD3 1 15 LYS H . . 4.510 4.160 3.940 4.654 0.144 7 0 "[ . 1 . 2]" 1
98 1 14 PRO QG 1 15 LYS H . . 5.060 2.969 2.541 4.279 . 0 0 "[ . 1 . 2]" 1
99 1 15 LYS H 1 15 LYS QB . . 2.390 2.584 2.364 2.988 0.598 7 1 "[ . + 1 . 2]" 1
100 1 15 LYS H 1 15 LYS QG . . 2.400 2.392 1.930 3.227 0.827 7 2 "[ . + 1 - . 2]" 1
101 1 15 LYS H 1 16 LEU H . . 2.620 2.375 2.000 2.680 0.060 18 0 "[ . 1 . 2]" 1
102 1 15 LYS HA 1 16 LEU H . . 2.770 3.526 3.392 3.593 0.823 18 20 [************-****+**] 1
103 1 15 LYS HA 1 18 CYS H . . 5.340 3.443 2.930 3.952 . 0 0 "[ . 1 . 2]" 1
104 1 15 LYS HA 1 18 CYS QB . . 2.990 2.787 2.409 3.466 0.476 7 0 "[ . 1 . 2]" 1
105 1 15 LYS QB 1 16 LEU H . . 3.530 2.821 2.192 3.470 . 0 0 "[ . 1 . 2]" 1
106 1 16 LEU H 1 16 LEU HA . . 2.830 2.766 2.677 2.791 . 0 0 "[ . 1 . 2]" 1
107 1 16 LEU H 1 16 LEU HB2 . . 2.830 2.283 2.205 2.410 . 0 0 "[ . 1 . 2]" 1
108 1 16 LEU H 1 16 LEU QB . . 2.320 2.120 2.080 2.178 . 0 0 "[ . 1 . 2]" 1
109 1 16 LEU H 1 16 LEU HB3 . . 2.830 2.518 2.462 2.563 . 0 0 "[ . 1 . 2]" 1
110 1 16 LEU H 1 17 PHE H . . 2.490 2.847 2.756 3.066 0.576 7 2 "[- . + 1 . 2]" 1
111 1 16 LEU HA 1 19 LEU H . . 3.520 3.179 3.085 3.332 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU HA 1 19 LEU QB . . 2.390 2.437 2.251 2.690 0.300 13 0 "[ . 1 . 2]" 1
113 1 16 LEU QB 1 17 PHE H . . 3.470 2.567 2.432 2.649 . 0 0 "[ . 1 . 2]" 1
114 1 16 LEU QB 1 19 LEU H . . 3.290 4.875 4.760 4.952 1.662 13 20 [******-*****+*******] 1
115 1 17 PHE H 1 17 PHE QB . . 2.960 2.330 2.171 2.606 . 0 0 "[ . 1 . 2]" 1
116 1 17 PHE H 1 17 PHE QD . . 4.580 3.581 2.456 4.151 . 0 0 "[ . 1 . 2]" 1
117 1 17 PHE H 1 18 CYS H . . 2.560 2.861 2.796 2.914 0.354 16 0 "[ . 1 . 2]" 1
118 1 17 PHE HA 1 17 PHE QD . . 3.780 2.642 2.415 2.787 . 0 0 "[ . 1 . 2]" 1
119 1 17 PHE HA 1 17 PHE QE . . 3.990 4.540 4.433 4.573 0.583 15 18 "[ **********- *+*****]" 1
120 1 17 PHE QB 1 18 CYS H . . 2.640 2.569 2.493 2.720 0.080 11 0 "[ . 1 . 2]" 1
121 1 17 PHE QB 1 19 LEU H . . 5.500 4.836 4.624 4.987 . 0 0 "[ . 1 . 2]" 1
122 1 17 PHE QD 1 18 CYS H . . 4.410 3.728 3.455 4.219 . 0 0 "[ . 1 . 2]" 1
123 1 18 CYS H 1 18 CYS QB . . 3.410 2.368 2.259 2.503 . 0 0 "[ . 1 . 2]" 1
124 1 18 CYS H 1 19 LEU H . . 2.520 2.799 2.388 2.941 0.421 2 0 "[ . 1 . 2]" 1
125 1 18 CYS H 1 20 VAL H . . 3.110 4.409 4.044 4.567 1.457 2 20 [*+********-*********] 1
126 1 18 CYS HA 1 18 CYS QB . . 2.310 2.462 2.394 2.515 0.205 1 0 "[ . 1 . 2]" 1
127 1 18 CYS HA 1 20 VAL H . . 5.100 4.425 3.982 4.679 . 0 0 "[ . 1 . 2]" 1
128 1 18 CYS HA 1 24 CYS H . . 2.870 3.060 2.497 3.667 0.797 19 5 "[ * . 1 - . *+*]" 1
129 1 18 CYS QB 1 19 LEU H . . 2.360 2.837 2.603 3.172 0.812 11 9 "[* * ***1+* .*- 2]" 1
130 1 18 CYS QB 1 24 CYS H . . 2.330 2.707 1.907 3.916 1.586 18 5 "[ - . 1 * . +**]" 1
131 1 18 CYS QB 1 24 CYS QB . . 3.460 3.695 3.323 4.096 0.636 11 2 "[ . 1+ . - 2]" 1
132 1 19 LEU H 1 19 LEU QB . . 2.740 2.382 2.304 2.485 . 0 0 "[ . 1 . 2]" 1
133 1 19 LEU H 1 19 LEU HG . . 3.760 2.440 2.294 2.606 . 0 0 "[ . 1 . 2]" 1
134 1 19 LEU H 1 20 VAL H . . 2.830 2.809 2.498 2.929 0.099 2 0 "[ . 1 . 2]" 1
135 1 19 LEU H 1 20 VAL HB . . 3.700 4.891 4.635 5.112 1.412 4 20 [***+******-*********] 1
136 1 19 LEU HB2 1 20 VAL H . . 3.140 2.807 2.566 3.273 0.133 8 0 "[ . 1 . 2]" 1
137 1 19 LEU HB3 1 20 VAL H . . 3.140 3.665 3.506 4.073 0.933 7 7 "[ *. +**1*- .* 2]" 1
138 1 20 VAL H 1 20 VAL HB . . 2.650 2.439 2.361 2.544 . 0 0 "[ . 1 . 2]" 1
139 1 20 VAL H 1 21 THR H . . 2.830 2.797 2.721 2.883 0.053 4 0 "[ . 1 . 2]" 1
140 1 20 VAL HB 1 21 THR H . . 3.080 2.697 2.384 2.877 . 0 0 "[ . 1 . 2]" 1
141 1 21 THR H 1 21 THR HB . . 3.730 2.853 2.578 3.686 . 0 0 "[ . 1 . 2]" 1
142 1 22 LYS H 1 22 LYS HA . . 2.590 2.194 2.167 2.371 . 0 0 "[ . 1 . 2]" 1
143 1 22 LYS H 1 22 LYS QB . . 2.760 2.912 2.713 3.516 0.756 3 2 "[ + . 1 . - 2]" 1
144 1 22 LYS H 1 22 LYS QG . . 4.290 3.876 3.112 4.139 . 0 0 "[ . 1 . 2]" 1
145 1 22 LYS H 1 23 LYS H . . 2.680 2.813 2.501 3.757 1.077 11 1 "[ . 1+ . 2]" 1
146 1 22 LYS HA 1 23 LYS H . . 2.400 2.698 2.185 2.995 0.595 19 2 "[ . 1 . +-]" 1
147 1 22 LYS QB 1 23 LYS H . . 3.110 3.924 3.731 4.014 0.904 6 20 [*****+************-*] 1
148 1 23 LYS H 1 23 LYS HA . . 2.490 2.203 2.173 2.266 . 0 0 "[ . 1 . 2]" 1
149 1 23 LYS QG 1 24 CYS H . . 4.090 4.105 3.336 4.586 0.496 18 0 "[ . 1 . 2]" 1
150 1 24 CYS H 1 24 CYS QB . . 3.640 2.617 2.456 2.945 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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