NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643212 |
6g4u   |
34252 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6g4u
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 189
_Distance_constraint_stats_list.Viol_count 1688
_Distance_constraint_stats_list.Viol_total 22837.557
_Distance_constraint_stats_list.Viol_max 1.929
_Distance_constraint_stats_list.Viol_rms 0.4602
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3021
_Distance_constraint_stats_list.Viol_average_violations_only 0.6765
_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 16.973 1.516 8 10 "[*-*** + 1* * . * *]"
1 2 LEU 20.115 1.580 7 20 [******+***********-*]
1 3 PRO 41.475 1.516 8 20 [*******+-***********]
1 4 ILE 111.135 1.607 7 20 [******+*-***********]
1 5 LEU 120.060 1.580 7 20 [******+***********-*]
1 6 ALA 113.347 1.678 14 20 [-************+******]
1 7 SER 160.242 1.638 3 20 [**+**********-******]
1 8 LEU 108.900 1.638 3 20 [**+*************-***]
1 9 ALA 177.617 1.536 6 20 [*****+**********-***]
1 10 ALA 128.851 1.678 14 20 [**-**********+******]
1 11 LYS 114.425 1.929 9 20 [*******-+***********]
1 12 PHE 99.746 1.929 9 20 [********+*****-*****]
1 13 GLY 103.493 1.380 11 20 [**-*******+*********]
1 14 PRO 88.777 1.755 14 20 [**********-**+******]
1 15 LYS 108.693 1.710 1 20 [+*************-*****]
1 16 LEU 84.334 1.329 15 20 [***-**********+*****]
1 17 PHE 44.788 1.488 15 20 [***-**********+*****]
1 18 CYS 97.993 1.710 1 20 [+******-************]
1 19 LEU 94.144 1.561 14 20 [********-****+******]
1 20 VAL 61.438 1.488 15 20 [**************+**-**]
1 21 THR 64.373 1.461 3 20 [**+****-************]
1 22 LYS 80.050 1.561 14 20 [******-******+******]
1 23 LYS 21.207 1.477 15 12 "[* *-* * 1****+* * 2]"
1 24 CYS 41.587 1.350 12 18 "[** ***-****+****** *]"
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 1 PHE QB . . 2.360 2.436 2.403 2.486 0.126 16 0 "[ . 1 . 2]" 1
2 1 1 PHE QD 1 3 PRO QD . . 3.790 4.425 3.016 5.306 1.516 8 10 "[*-*** + 1* * . * *]" 1
3 1 2 LEU HA 1 5 LEU H . . 2.400 3.406 2.926 3.980 1.580 7 20 [******+***********-*] 1
4 1 3 PRO HA 1 4 ILE HA . . 5.310 4.747 4.706 4.803 . 0 0 "[ . 1 . 2]" 1
5 1 3 PRO HA 1 6 ALA H . . 4.260 3.358 3.233 3.572 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO HA 1 6 ALA MB . . 4.170 2.522 2.398 2.725 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO QB 1 4 ILE H . . 2.390 3.240 3.066 3.378 0.988 12 20 [********-**+********] 1
8 1 3 PRO QD 1 4 ILE H . . 2.400 2.851 2.776 3.008 0.608 4 4 "[ +. *-1 . * 2]" 1
9 1 3 PRO QG 1 4 ILE H . . 5.330 2.272 2.099 2.416 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE H 1 4 ILE HA . . 2.400 2.823 2.802 2.844 0.444 3 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE HB . . 2.400 3.629 3.600 3.660 1.260 8 20 [*******+***-********] 1
12 1 4 ILE H 1 4 ILE QG . . 2.390 2.080 1.917 3.228 0.838 20 1 "[ . 1 . +]" 1
13 1 4 ILE H 1 5 LEU H . . 3.790 2.729 2.681 2.798 . 0 0 "[ . 1 . 2]" 1
14 1 4 ILE HA 1 4 ILE HB . . 2.400 2.463 2.382 2.525 0.125 13 0 "[ . 1 . 2]" 1
15 1 4 ILE HA 1 7 SER H . . 2.400 3.359 3.228 3.418 1.018 7 20 [******+******-******] 1
16 1 4 ILE HA 1 7 SER HA . . 3.730 5.268 5.101 5.337 1.607 7 20 [******+******-******] 1
17 1 4 ILE QG 1 5 LEU HA . . 4.140 3.678 3.553 3.885 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU H 1 5 LEU HA . . 2.400 2.812 2.791 2.842 0.442 12 0 "[ . 1 . 2]" 1
19 1 5 LEU H 1 5 LEU HG . . 3.620 4.265 3.944 4.423 0.803 12 15 "[******** 1 + ***-**]" 1
20 1 5 LEU H 1 6 ALA H . . 3.700 2.770 2.619 2.852 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 6 ALA MB . . 4.230 4.348 4.223 4.424 0.194 8 0 "[ . 1 . 2]" 1
22 1 5 LEU HA 1 6 ALA H . . 2.400 3.612 3.598 3.626 1.226 1 20 [+**********-********] 1
23 1 5 LEU HA 1 8 LEU H . . 2.400 3.570 3.471 3.646 1.246 4 20 [***+*************-**] 1
24 1 5 LEU HA 1 9 ALA H . . 2.400 3.840 3.757 3.889 1.489 3 20 [**+***-*************] 1
25 1 6 ALA H 1 6 ALA HA . . 2.400 2.800 2.793 2.812 0.412 12 0 "[ . 1 . 2]" 1
26 1 6 ALA H 1 6 ALA MB . . 2.400 2.185 2.177 2.200 . 0 0 "[ . 1 . 2]" 1
27 1 6 ALA H 1 7 SER H . . 3.610 2.815 2.785 2.843 . 0 0 "[ . 1 . 2]" 1
28 1 6 ALA HA 1 7 SER H . . 2.400 3.594 3.587 3.602 1.202 1 20 [+************-******] 1
29 1 6 ALA HA 1 9 ALA H . . 2.400 3.588 3.511 3.704 1.304 11 20 [-*********+*********] 1
30 1 6 ALA HA 1 10 ALA H . . 2.400 3.954 3.809 4.078 1.678 14 20 [**********-**+******] 1
31 1 6 ALA MB 1 7 SER H . . 2.630 2.511 2.493 2.534 . 0 0 "[ . 1 . 2]" 1
32 1 7 SER H 1 7 SER HA . . 2.400 2.805 2.796 2.810 0.410 2 0 "[ . 1 . 2]" 1
33 1 7 SER H 1 7 SER QB . . 2.400 2.234 2.222 2.253 . 0 0 "[ . 1 . 2]" 1
34 1 7 SER H 1 8 LEU H . . 3.610 2.962 2.938 2.980 . 0 0 "[ . 1 . 2]" 1
35 1 7 SER H 1 9 ALA H . . 3.210 4.235 4.188 4.333 1.123 11 20 [****-*****+*********] 1
36 1 7 SER HA 1 9 ALA H . . 5.500 4.581 4.536 4.657 . 0 0 "[ . 1 . 2]" 1
37 1 7 SER HA 1 10 ALA H . . 2.400 3.581 3.526 3.634 1.234 6 20 [*****+*******-******] 1
38 1 7 SER HA 1 10 ALA MB . . 4.440 2.811 2.703 2.911 . 0 0 "[ . 1 . 2]" 1
39 1 7 SER HA 1 11 LYS H . . 4.660 3.996 3.934 4.036 . 0 0 "[ . 1 . 2]" 1
40 1 7 SER QB 1 8 LEU H . . 2.400 2.521 2.481 2.606 0.206 1 0 "[ . 1 . 2]" 1
41 1 7 SER QB 1 8 LEU QB . . 2.370 3.959 3.913 4.008 1.638 3 20 [**+**********-******] 1
42 1 8 LEU H 1 8 LEU HA . . 2.400 2.821 2.804 2.846 0.446 1 0 "[ . 1 . 2]" 1
43 1 8 LEU H 1 8 LEU QB . . 2.400 2.481 2.423 2.528 0.128 3 0 "[ . 1 . 2]" 1
44 1 8 LEU H 1 8 LEU HG . . 2.400 2.448 2.345 2.593 0.193 12 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 9 ALA H . . 3.760 2.761 2.688 2.790 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU HA 1 8 LEU QD . . 4.120 3.441 3.416 3.456 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU HA 1 9 ALA H . . 2.400 3.573 3.562 3.583 1.183 8 20 [*******+****-*******] 1
48 1 8 LEU HA 1 11 LYS H . . 3.390 3.231 3.087 3.526 0.136 11 0 "[ . 1 . 2]" 1
49 1 8 LEU HA 1 12 PHE H . . 4.380 3.751 3.561 4.296 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU QB 1 9 ALA H . . 2.910 3.690 3.655 3.719 0.809 10 20 [*********+******-***] 1
51 1 8 LEU QD 1 9 ALA H . . 2.780 2.824 2.728 2.930 0.150 14 0 "[ . 1 . 2]" 1
52 1 8 LEU HG 1 9 ALA H . . 3.020 2.507 2.467 2.571 . 0 0 "[ . 1 . 2]" 1
53 1 9 ALA H 1 9 ALA MB . . 3.400 2.195 2.183 2.206 . 0 0 "[ . 1 . 2]" 1
54 1 9 ALA H 1 10 ALA H . . 3.670 2.896 2.875 2.911 . 0 0 "[ . 1 . 2]" 1
55 1 9 ALA H 1 11 LYS H . . 4.970 4.231 4.164 4.269 . 0 0 "[ . 1 . 2]" 1
56 1 9 ALA H 1 11 LYS QB . . 4.760 4.767 4.667 4.855 0.095 6 0 "[ . 1 . 2]" 1
57 1 9 ALA HA 1 10 ALA H . . 2.400 3.634 3.621 3.661 1.261 11 20 [**********+*****-***] 1
58 1 9 ALA HA 1 11 LYS H . . 4.760 4.622 4.515 4.681 . 0 0 "[ . 1 . 2]" 1
59 1 9 ALA HA 1 12 PHE H . . 2.400 3.772 3.370 3.936 1.536 6 20 [*****+****-*********] 1
60 1 9 ALA HA 1 12 PHE QD . . 5.500 4.456 3.412 5.616 0.116 6 0 "[ . 1 . 2]" 1
61 1 9 ALA HA 1 13 GLY H . . 2.400 2.621 2.453 2.790 0.390 9 0 "[ . 1 . 2]" 1
62 1 9 ALA MB 1 12 PHE H . . 4.590 4.959 4.657 5.077 0.487 6 0 "[ . 1 . 2]" 1
63 1 10 ALA H 1 10 ALA HA . . 2.400 2.824 2.798 2.841 0.441 17 0 "[ . 1 . 2]" 1
64 1 10 ALA H 1 10 ALA MB . . 2.960 2.183 2.174 2.191 . 0 0 "[ . 1 . 2]" 1
65 1 10 ALA H 1 11 LYS H . . 3.830 2.750 2.707 2.786 . 0 0 "[ . 1 . 2]" 1
66 1 10 ALA H 1 12 PHE H . . 5.040 4.532 4.415 4.575 . 0 0 "[ . 1 . 2]" 1
67 1 10 ALA HA 1 13 GLY H . . 4.320 4.620 4.215 4.920 0.600 19 6 "[ - .* 1 ** *+2]" 1
68 1 10 ALA MB 1 11 LYS H . . 3.820 2.476 2.446 2.513 . 0 0 "[ . 1 . 2]" 1
69 1 10 ALA MB 1 11 LYS HA . . 2.500 3.831 3.773 3.895 1.395 11 20 [**********+*-*******] 1
70 1 10 ALA MB 1 13 GLY H . . 4.830 5.238 5.083 5.359 0.529 18 5 "[ . 1 -** +*2]" 1
71 1 11 LYS H 1 11 LYS HB2 . . 3.550 2.387 2.253 2.552 . 0 0 "[ . 1 . 2]" 1
72 1 11 LYS H 1 11 LYS HB3 . . 3.550 2.399 2.204 2.620 . 0 0 "[ . 1 . 2]" 1
73 1 11 LYS H 1 11 LYS HD2 . . 5.220 4.898 4.560 5.473 0.253 17 0 "[ . 1 . 2]" 1
74 1 11 LYS H 1 11 LYS QD . . 4.500 4.229 3.946 4.677 0.177 9 0 "[ . 1 . 2]" 1
75 1 11 LYS H 1 11 LYS HD3 . . 5.220 4.695 4.320 5.917 0.697 9 2 "[ . +1- . 2]" 1
76 1 11 LYS H 1 12 PHE H . . 3.790 2.970 2.930 3.019 . 0 0 "[ . 1 . 2]" 1
77 1 11 LYS H 1 13 GLY H . . 3.020 4.132 4.021 4.400 1.380 11 20 [*****-****+*********] 1
78 1 11 LYS HA 1 11 LYS QD . . 4.580 3.840 3.525 4.158 . 0 0 "[ . 1 . 2]" 1
79 1 11 LYS HA 1 14 PRO QD . . 3.950 5.395 4.983 5.705 1.755 14 20 [******-******+******] 1
80 1 11 LYS QB 1 11 LYS QD . . 3.190 2.227 2.097 2.841 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS QB 1 13 GLY H . . 4.120 4.341 3.954 4.866 0.746 11 4 "[ *. -*1+ . 2]" 1
82 1 11 LYS HB2 1 12 PHE H . . 4.070 4.054 3.899 4.252 0.182 11 0 "[ . 1 . 2]" 1
83 1 11 LYS HB3 1 12 PHE H . . 4.070 2.773 2.531 3.081 . 0 0 "[ . 1 . 2]" 1
84 1 11 LYS QD 1 12 PHE H . . 4.000 3.601 2.831 4.649 0.649 3 2 "[ + .- 1 . 2]" 1
85 1 11 LYS QD 1 12 PHE QD . . 4.620 2.898 2.536 3.830 . 0 0 "[ . 1 . 2]" 1
86 1 11 LYS QD 1 12 PHE QE . . 2.420 3.375 2.825 4.349 1.929 9 18 "[** ** **+*****-*****]" 1
87 1 11 LYS HD2 1 12 PHE H . . 4.870 4.782 3.739 5.677 0.807 6 7 "[* * .+ 1 - * **2]" 1
88 1 11 LYS HD3 1 12 PHE H . . 4.870 3.878 2.883 5.433 0.563 11 2 "[ . -1+ . 2]" 1
89 1 12 PHE H 1 12 PHE HB2 . . 3.890 4.110 4.001 4.152 0.262 5 0 "[ . 1 . 2]" 1
90 1 12 PHE H 1 12 PHE HB3 . . 3.890 3.598 3.479 3.757 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE H 1 12 PHE QD . . 2.970 2.481 2.242 3.216 0.246 6 0 "[ . 1 . 2]" 1
92 1 12 PHE H 1 13 GLY H . . 3.730 1.900 1.766 2.142 . 0 0 "[ . 1 . 2]" 1
93 1 12 PHE QB 1 13 GLY H . . 2.960 4.087 3.964 4.167 1.207 4 20 [**-+****************] 1
94 1 12 PHE QD 1 13 GLY H . . 2.630 3.075 2.621 3.894 1.264 6 6 "[ **.+ *-1 * . 2]" 1
95 1 13 GLY H 1 14 PRO QB . . 3.560 4.631 4.348 4.875 1.315 6 20 [*****+****-*********] 1
96 1 13 GLY H 1 14 PRO QD . . 2.390 2.626 2.376 2.853 0.463 16 0 "[ . 1 . 2]" 1
97 1 13 GLY H 1 14 PRO QG . . 5.500 4.707 4.461 4.923 . 0 0 "[ . 1 . 2]" 1
98 1 14 PRO HA 1 15 LYS H . . 2.930 3.514 3.465 3.579 0.649 17 20 [**********-*****+***] 1
99 1 14 PRO HA 1 17 PHE H . . 4.320 3.354 3.079 3.657 . 0 0 "[ . 1 . 2]" 1
100 1 14 PRO HA 1 17 PHE QB . . 2.400 2.289 2.080 2.817 0.417 14 0 "[ . 1 . 2]" 1
101 1 14 PRO HA 1 18 CYS H . . 3.950 3.784 3.582 4.099 0.149 18 0 "[ . 1 . 2]" 1
102 1 14 PRO QB 1 15 LYS H . . 2.450 3.501 3.395 3.602 1.152 13 20 [************+***-***] 1
103 1 14 PRO QD 1 15 LYS H . . 4.770 2.856 2.736 3.071 . 0 0 "[ . 1 . 2]" 1
104 1 14 PRO HD2 1 15 LYS H . . 5.460 2.923 2.793 3.163 . 0 0 "[ . 1 . 2]" 1
105 1 14 PRO HD3 1 15 LYS H . . 5.460 4.017 3.908 4.166 . 0 0 "[ . 1 . 2]" 1
106 1 14 PRO QG 1 15 LYS H . . 5.420 2.559 2.442 2.687 . 0 0 "[ . 1 . 2]" 1
107 1 15 LYS H 1 15 LYS QB . . 2.490 2.191 2.030 2.454 . 0 0 "[ . 1 . 2]" 1
108 1 15 LYS H 1 16 LEU H . . 3.610 2.863 2.711 2.972 . 0 0 "[ . 1 . 2]" 1
109 1 15 LYS H 1 17 PHE H . . 4.820 4.148 4.005 4.521 . 0 0 "[ . 1 . 2]" 1
110 1 15 LYS HA 1 16 LEU H . . 2.400 3.628 3.587 3.650 1.250 17 20 [*********-******+***] 1
111 1 15 LYS HA 1 18 CYS H . . 2.400 3.550 3.241 3.915 1.515 5 20 [****+************-**] 1
112 1 15 LYS HA 1 18 CYS QB . . 2.390 2.982 2.012 4.100 1.710 1 8 "[+ ** -**1* . *2]" 1
113 1 15 LYS QB 1 16 LEU H . . 2.400 2.726 2.544 3.087 0.687 18 1 "[ . 1 . + 2]" 1
114 1 15 LYS QE 1 16 LEU H . . 5.500 5.843 4.193 6.676 1.176 18 12 "[ ***. ***1 * *- *+ *]" 1
115 1 16 LEU H 1 16 LEU HA . . 2.400 2.853 2.827 2.876 0.476 5 0 "[ . 1 . 2]" 1
116 1 16 LEU H 1 16 LEU QB . . 3.220 2.658 2.161 2.817 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU H 1 17 PHE H . . 3.610 2.631 2.546 2.786 . 0 0 "[ . 1 . 2]" 1
118 1 16 LEU H 1 20 VAL QG . . 5.440 5.520 5.361 5.655 0.215 17 0 "[ . 1 . 2]" 1
119 1 16 LEU HA 1 17 PHE H . . 3.080 3.583 3.549 3.606 0.526 5 14 "[* *-+** ******.* *2]" 1
120 1 16 LEU HA 1 19 LEU H . . 2.400 3.390 3.199 3.729 1.329 15 20 [**************+*-***] 1
121 1 16 LEU QB 1 17 PHE H . . 3.890 3.458 2.510 3.633 . 0 0 "[ . 1 . 2]" 1
122 1 16 LEU QD 1 17 PHE H . . 2.960 2.973 1.902 3.231 0.271 10 0 "[ . 1 . 2]" 1
123 1 17 PHE H 1 17 PHE QB . . 3.610 2.157 2.109 2.201 . 0 0 "[ . 1 . 2]" 1
124 1 17 PHE H 1 17 PHE QD . . 4.700 4.098 4.006 4.165 . 0 0 "[ . 1 . 2]" 1
125 1 17 PHE H 1 18 CYS HA . . 5.500 5.391 5.309 5.444 . 0 0 "[ . 1 . 2]" 1
126 1 17 PHE H 1 19 LEU H . . 4.660 4.422 4.243 4.830 0.170 15 0 "[ . 1 . 2]" 1
127 1 17 PHE H 1 20 VAL QG . . 5.440 4.680 4.497 4.911 . 0 0 "[ . 1 . 2]" 1
128 1 17 PHE HA 1 17 PHE QD . . 3.970 2.436 2.107 2.846 . 0 0 "[ . 1 . 2]" 1
129 1 17 PHE QB 1 18 CYS H . . 2.710 2.593 2.445 2.769 0.059 13 0 "[ . 1 . 2]" 1
130 1 17 PHE QB 1 20 VAL H . . 4.060 5.319 5.038 5.548 1.488 15 20 [**-***********+*****] 1
131 1 17 PHE QD 1 18 CYS H . . 4.680 4.038 3.789 4.348 . 0 0 "[ . 1 . 2]" 1
132 1 17 PHE QD 1 20 VAL QG . . 5.440 4.193 3.692 4.580 . 0 0 "[ . 1 . 2]" 1
133 1 17 PHE QD 1 21 THR MG . . 4.550 3.122 2.383 3.631 . 0 0 "[ . 1 . 2]" 1
134 1 17 PHE QE 1 21 THR MG . . 2.540 2.777 2.364 3.327 0.787 9 1 "[ . +1 . 2]" 1
135 1 18 CYS H 1 18 CYS HA . . 2.400 2.785 2.745 2.816 0.416 4 0 "[ . 1 . 2]" 1
136 1 18 CYS H 1 18 CYS QB . . 2.280 2.255 2.112 2.502 0.222 19 0 "[ . 1 . 2]" 1
137 1 18 CYS H 1 19 LEU H . . 3.480 2.945 2.837 3.124 . 0 0 "[ . 1 . 2]" 1
138 1 18 CYS H 1 20 VAL H . . 4.070 4.500 4.333 4.657 0.587 17 2 "[ . 1 . +- 2]" 1
139 1 18 CYS H 1 21 THR H . . 4.720 4.973 4.777 5.513 0.793 9 4 "[ *.- +1 * . 2]" 1
140 1 18 CYS H 1 21 THR MG . . 5.500 5.434 4.942 6.141 0.641 9 2 "[ -. +1 . 2]" 1
141 1 18 CYS HA 1 21 THR H . . 3.580 3.952 3.543 4.424 0.844 13 6 "[ .* ** + * -]" 1
142 1 18 CYS HA 1 24 CYS H . . 4.110 3.892 3.006 4.362 0.252 6 0 "[ . 1 . 2]" 1
143 1 18 CYS QB 1 19 LEU H . . 3.650 2.940 2.514 3.736 0.086 8 0 "[ . 1 . 2]" 1
144 1 18 CYS QB 1 21 THR H . . 4.670 5.368 5.113 5.728 1.058 13 19 "[*******-** *+*******]" 1
145 1 18 CYS QB 1 24 CYS H . . 4.020 3.776 2.320 4.816 0.796 13 5 "[ -* 1 + * *]" 1
146 1 18 CYS QB 1 24 CYS QB . . 3.550 4.045 2.857 4.539 0.989 15 10 "[ * **- * **+* *]" 1
147 1 19 LEU H 1 19 LEU HA . . 2.400 2.856 2.793 2.911 0.511 5 1 "[ + 1 . 2]" 1
148 1 19 LEU H 1 19 LEU QB . . 3.410 2.503 2.298 2.698 . 0 0 "[ . 1 . 2]" 1
149 1 19 LEU H 1 19 LEU QD . . 2.530 3.028 1.880 3.197 0.667 12 15 "[***** **-1*+ *.** **]" 1
150 1 19 LEU H 1 19 LEU HG . . 4.090 2.427 2.277 3.473 . 0 0 "[ . 1 . 2]" 1
151 1 19 LEU H 1 20 VAL H . . 3.790 2.747 2.500 2.916 . 0 0 "[ . 1 . 2]" 1
152 1 19 LEU H 1 20 VAL HA . . 5.310 5.299 5.106 5.450 0.140 17 0 "[ . 1 . 2]" 1
153 1 19 LEU H 1 20 VAL QG . . 5.130 4.136 3.860 4.275 . 0 0 "[ . 1 . 2]" 1
154 1 19 LEU H 1 21 THR H . . 4.350 4.387 4.162 4.749 0.399 9 0 "[ . 1 . 2]" 1
155 1 19 LEU HA 1 20 VAL H . . 2.400 3.609 3.589 3.625 1.225 19 20 [**************-***+*] 1
156 1 19 LEU HA 1 22 LYS H . . 2.400 3.731 3.498 3.961 1.561 14 20 [******-******+******] 1
157 1 19 LEU QB 1 20 VAL H . . 3.920 3.225 2.372 3.671 . 0 0 "[ . 1 . 2]" 1
158 1 19 LEU HG 1 20 VAL H . . 4.310 3.139 2.320 4.557 0.247 19 0 "[ . 1 . 2]" 1
159 1 20 VAL H 1 20 VAL HB . . 2.400 2.389 2.361 2.459 0.059 17 0 "[ . 1 . 2]" 1
160 1 20 VAL H 1 20 VAL QG . . 3.690 2.149 2.087 2.217 . 0 0 "[ . 1 . 2]" 1
161 1 20 VAL H 1 21 THR H . . 3.550 2.884 2.809 3.038 . 0 0 "[ . 1 . 2]" 1
162 1 20 VAL H 1 21 THR MG . . 4.770 4.460 4.353 4.621 . 0 0 "[ . 1 . 2]" 1
163 1 20 VAL HA 1 21 THR MG . . 5.040 4.696 4.463 5.152 0.112 3 0 "[ . 1 . 2]" 1
164 1 20 VAL HB 1 21 THR H . . 3.520 2.775 2.515 2.902 . 0 0 "[ . 1 . 2]" 1
165 1 20 VAL QG 1 21 THR H . . 4.330 3.227 3.078 3.321 . 0 0 "[ . 1 . 2]" 1
166 1 21 THR H 1 21 THR HA . . 2.400 2.934 2.818 2.977 0.577 4 18 "[** +***-******** ***]" 1
167 1 21 THR H 1 21 THR HB . . 3.920 3.763 3.664 3.887 . 0 0 "[ . 1 . 2]" 1
168 1 21 THR H 1 21 THR MG . . 3.960 2.431 2.276 2.692 . 0 0 "[ . 1 . 2]" 1
169 1 21 THR H 1 22 LYS H . . 3.670 2.697 2.574 3.019 . 0 0 "[ . 1 . 2]" 1
170 1 21 THR HA 1 21 THR MG . . 2.400 2.386 2.297 2.537 0.137 6 0 "[ . 1 . 2]" 1
171 1 21 THR HA 1 22 LYS H . . 2.400 3.133 2.865 3.514 1.114 17 19 "[********-**** **+***]" 1
172 1 21 THR MG 1 22 LYS H . . 4.960 4.288 4.047 4.381 . 0 0 "[ . 1 . 2]" 1
173 1 21 THR MG 1 23 LYS QE . . 5.500 4.717 2.356 6.961 1.461 3 2 "[ + . 1- . 2]" 1
174 1 22 LYS H 1 22 LYS HA . . 2.400 2.167 2.120 2.206 . 0 0 "[ . 1 . 2]" 1
175 1 22 LYS H 1 22 LYS QB . . 2.400 2.817 2.668 3.328 0.928 17 2 "[ - . 1 . + 2]" 1
176 1 22 LYS H 1 22 LYS QD . . 3.910 4.156 3.767 5.089 1.179 9 4 "[ * . - +1 . * 2]" 1
177 1 22 LYS H 1 23 LYS H . . 4.510 3.003 2.265 3.317 . 0 0 "[ . 1 . 2]" 1
178 1 22 LYS H 1 24 CYS H . . 3.640 4.356 3.355 4.990 1.350 12 17 "[** ***-****+**** * *]" 1
179 1 22 LYS HA 1 23 LYS H . . 3.080 2.732 2.435 3.461 0.381 14 0 "[ . 1 . 2]" 1
180 1 22 LYS HA 1 24 CYS H . . 3.890 3.271 2.791 4.504 0.614 14 1 "[ . 1 +. 2]" 1
181 1 22 LYS QB 1 24 CYS H . . 4.610 5.034 4.775 5.705 1.095 12 6 "[ * . * 1 + *. -* 2]" 1
182 1 23 LYS H 1 23 LYS HB2 . . 3.550 2.559 2.188 3.062 . 0 0 "[ . 1 . 2]" 1
183 1 23 LYS H 1 23 LYS QB . . 3.020 2.469 2.152 2.890 . 0 0 "[ . 1 . 2]" 1
184 1 23 LYS H 1 23 LYS HB3 . . 3.550 3.532 2.280 3.823 0.273 1 0 "[ . 1 . 2]" 1
185 1 23 LYS H 1 23 LYS QE . . 3.780 4.238 2.510 5.257 1.477 15 12 "[* *-* * 1****+* * 2]" 1
186 1 23 LYS H 1 23 LYS QG . . 3.670 3.033 1.835 4.145 0.475 19 0 "[ . 1 . 2]" 1
187 1 23 LYS H 1 24 CYS H . . 3.390 2.290 1.963 3.187 . 0 0 "[ . 1 . 2]" 1
188 1 23 LYS QB 1 24 CYS H . . 3.650 3.140 2.680 3.476 . 0 0 "[ . 1 . 2]" 1
189 1 23 LYS QG 1 24 CYS H . . 4.570 4.405 3.534 5.016 0.446 19 0 "[ . 1 . 2]" 1
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