NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619137 |
5tj1   |
30188 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5tj1
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 173
_Distance_constraint_stats_list.Viol_count 525
_Distance_constraint_stats_list.Viol_total 7214.741
_Distance_constraint_stats_list.Viol_max 3.412
_Distance_constraint_stats_list.Viol_rms 0.3557
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1043
_Distance_constraint_stats_list.Viol_average_violations_only 0.6871
_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 GLY 13.127 1.732 1 11 "[+ **.* *1* -*. * **]"
1 2 VAL 52.383 3.412 1 20 [+*************-*****]
1 3 GLY 5.733 0.953 18 5 "[- . * * . + *]"
1 4 PHE 34.126 2.124 1 17 "[+***.********** -* *]"
1 5 GLY 45.219 3.148 14 20 [*-***********+******]
1 6 ARG 132.969 3.068 9 17 "[********+*** **** -]"
1 7 PRO 3.174 0.652 1 2 "[+ . 1 . -]"
1 8 ASP 8.410 1.553 1 3 "[+ .- 1 * . 2]"
1 9 SER 2.518 0.846 1 3 "[+ .- 1 . *]"
1 10 ILE 10.778 1.110 1 8 "[+ .- ** * . ** *]"
1 11 LEU 36.552 2.484 1 19 "[+******* ***-*******]"
1 12 THR 2.248 1.305 1 2 "[+ - 1 . 2]"
1 13 GLN 112.419 3.148 14 20 [*********-***+******]
1 14 GLU 13.007 0.901 20 13 "[** . * *-******* +]"
1 15 GLN 56.856 3.000 9 20 [*****-**+***********]
1 16 ALA 22.226 2.754 1 16 "[+******-***** . ** *]"
1 17 LYS 74.983 3.068 9 17 "[********+*** **** *]"
1 18 PRO 64.665 3.412 1 16 "[+********** **** -]"
1 19 MET 12.336 2.077 2 7 "[*+* * *1* -. 2]"
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 GLY QA 1 2 VAL H . . 2.570 2.328 2.106 2.787 0.217 15 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 VAL HB . . 5.940 4.378 4.073 5.142 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 8 ASP QB . . 5.980 3.214 1.979 3.727 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY QA 1 10 ILE MD . . 7.000 3.146 2.097 4.953 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY QA 1 10 ILE MG . . 7.350 5.200 3.746 7.029 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY QA 1 11 LEU QD . . 6.180 6.680 5.533 7.912 1.732 1 10 "[+ **.* 1* -*. * **]" 1
7 1 1 GLY QA 1 15 GLN QB . . 3.770 2.945 1.995 4.501 0.731 11 1 "[ . 1+ . 2]" 1
8 1 1 GLY QA 1 18 PRO QG . . 4.990 4.178 2.929 5.848 0.858 9 1 "[ . +1 . 2]" 1
9 1 2 VAL H 1 3 GLY H . . 5.600 4.383 4.018 4.636 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL H 1 11 LEU QD . . 8.100 9.099 8.306 10.584 2.484 1 18 "[+***.*** ********-**]" 1
11 1 2 VAL H 1 15 GLN QB . . 4.490 2.754 1.998 4.455 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL H 1 16 ALA H . . 5.760 4.109 3.458 4.990 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL H 1 19 MET QB . . 5.290 4.761 3.525 6.358 1.068 9 2 "[ - . +1 . 2]" 1
14 1 2 VAL HA 1 3 GLY H . . 4.330 2.179 2.109 2.276 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL HA 1 19 MET QB . . 6.820 7.232 6.197 8.897 2.077 2 7 "[*+* * *1* -. 2]" 1
16 1 2 VAL HB 1 18 PRO HA . . 6.050 6.998 5.495 9.462 3.412 1 14 "[+ ****** ** -*** *]" 1
17 1 2 VAL QG 1 3 GLY H . . 4.500 2.513 2.124 2.843 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL QG 1 3 GLY QA . . 6.260 3.083 2.770 3.292 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL QG 1 16 ALA H . . 8.010 4.325 4.064 4.694 . 0 0 "[ . 1 . 2]" 1
20 1 3 GLY H 1 3 GLY QA . . 2.760 2.260 2.167 2.426 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLY H 1 15 GLN HA . . 5.170 3.671 3.087 4.563 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLY QA 1 4 PHE H . . 3.570 2.259 2.139 2.327 . 0 0 "[ . 1 . 2]" 1
23 1 3 GLY QA 1 4 PHE QD . . 6.820 4.118 2.710 5.285 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLY QA 1 10 ILE QG . . 9.280 9.338 8.204 10.233 0.953 18 5 "[- . * * . + *]" 1
25 1 3 GLY QA 1 16 ALA H . . 4.220 2.370 1.908 2.918 . 0 0 "[ . 1 . 2]" 1
26 1 4 PHE H 1 4 PHE HB2 . . 4.060 2.721 2.348 3.056 . 0 0 "[ . 1 . 2]" 1
27 1 4 PHE H 1 4 PHE HB3 . . 3.390 3.247 2.518 3.832 0.442 8 0 "[ . 1 . 2]" 1
28 1 4 PHE H 1 4 PHE QD . . 4.480 3.871 2.775 4.447 . 0 0 "[ . 1 . 2]" 1
29 1 4 PHE H 1 16 ALA HA . . 3.190 3.416 2.855 4.009 0.819 12 6 "[ * *. - 1 +* . * 2]" 1
30 1 4 PHE HA 1 4 PHE QD . . 3.870 2.707 2.353 3.115 . 0 0 "[ . 1 . 2]" 1
31 1 4 PHE HA 1 5 GLY H . . 2.700 2.287 2.097 2.473 . 0 0 "[ . 1 . 2]" 1
32 1 4 PHE HA 1 6 ARG H . . 3.990 4.367 3.755 4.875 0.885 2 9 "[*+ *.* *** . - *]" 1
33 1 4 PHE HA 1 15 GLN H . . 4.410 3.330 2.908 3.736 . 0 0 "[ . 1 . 2]" 1
34 1 4 PHE HB3 1 5 GLY H . . 4.650 3.329 2.332 4.111 . 0 0 "[ . 1 . 2]" 1
35 1 4 PHE QD 1 5 GLY H . . 5.640 3.505 2.778 4.240 . 0 0 "[ . 1 . 2]" 1
36 1 4 PHE QD 1 13 GLN QG . . 5.850 6.683 5.776 7.974 2.124 1 12 "[+ **. * *1***** -* 2]" 1
37 1 4 PHE QD 1 14 GLU HG3 . . 6.460 4.077 2.622 5.414 . 0 0 "[ . 1 . 2]" 1
38 1 4 PHE QE 1 12 THR HB . . 8.770 8.100 6.559 10.075 1.305 1 1 "[+ . 1 . 2]" 1
39 1 4 PHE QE 1 14 GLU HG2 . . 8.820 4.330 2.824 6.598 . 0 0 "[ . 1 . 2]" 1
40 1 4 PHE QE 1 14 GLU HG3 . . 6.850 4.571 2.955 6.267 . 0 0 "[ . 1 . 2]" 1
41 1 5 GLY H 1 5 GLY QA . . 2.760 2.340 2.134 2.529 . 0 0 "[ . 1 . 2]" 1
42 1 5 GLY H 1 6 ARG H . . 3.190 2.635 1.976 3.788 0.598 2 1 "[ + . 1 . 2]" 1
43 1 5 GLY H 1 13 GLN QG . . 5.990 7.967 6.807 9.138 3.148 14 20 [*********-***+******] 1
44 1 5 GLY H 1 14 GLU HA . . 6.020 4.429 3.509 5.049 . 0 0 "[ . 1 . 2]" 1
45 1 5 GLY H 1 15 GLN H . . 4.870 3.366 2.755 4.136 . 0 0 "[ . 1 . 2]" 1
46 1 5 GLY QA 1 6 ARG H . . 3.450 2.429 2.066 2.929 . 0 0 "[ . 1 . 2]" 1
47 1 5 GLY QA 1 17 LYS H . . 4.970 4.924 3.775 6.379 1.409 1 4 "[+ .- 1* . *]" 1
48 1 6 ARG H 1 6 ARG QB . . 3.790 3.128 2.658 3.415 . 0 0 "[ . 1 . 2]" 1
49 1 6 ARG H 1 6 ARG QG . . 3.840 3.526 2.686 4.056 0.216 5 0 "[ . 1 . 2]" 1
50 1 6 ARG H 1 7 PRO QD . . 6.320 4.201 3.823 4.503 . 0 0 "[ . 1 . 2]" 1
51 1 6 ARG H 1 14 GLU HA . . 4.710 4.141 3.244 4.844 0.134 4 0 "[ . 1 . 2]" 1
52 1 6 ARG H 1 15 GLN H . . 3.200 3.180 2.417 4.262 1.062 1 3 "[+ *- 1 . 2]" 1
53 1 6 ARG H 1 15 GLN QG . . 5.650 4.294 2.842 6.689 1.039 11 1 "[ . 1+ . 2]" 1
54 1 6 ARG H 1 16 ALA HA . . 5.130 5.513 3.914 7.884 2.754 1 10 "[+ * **- *** . * *]" 1
55 1 6 ARG H 1 17 LYS QG . . 4.390 4.926 2.930 6.959 2.569 20 12 "[* * -** *** * ** +]" 1
56 1 6 ARG HA 1 6 ARG QH2 . . 7.170 7.287 6.821 7.651 0.481 20 0 "[ . 1 . 2]" 1
57 1 6 ARG QB 1 6 ARG QD . . 3.380 2.125 2.016 2.351 . 0 0 "[ . 1 . 2]" 1
58 1 6 ARG QB 1 6 ARG HE . . 4.600 4.109 3.732 4.474 . 0 0 "[ . 1 . 2]" 1
59 1 6 ARG QB 1 17 LYS H . . 6.400 5.693 4.645 7.880 1.480 1 1 "[+ . 1 . 2]" 1
60 1 6 ARG QB 1 17 LYS HA . . 6.510 6.068 4.482 7.908 1.398 1 4 "[+- . *1 . *]" 1
61 1 6 ARG QB 1 18 PRO QD . . 6.640 7.263 6.240 9.128 2.488 1 10 "[+* .* **** - * *]" 1
62 1 6 ARG QD 1 15 GLN QE . . 7.360 4.170 2.351 6.183 . 0 0 "[ . 1 . 2]" 1
63 1 6 ARG QD 1 17 LYS HA . . 4.900 5.170 3.668 7.226 2.326 9 8 "[** .* +* - * *]" 1
64 1 6 ARG QD 1 17 LYS QG . . 3.620 3.235 2.255 4.738 1.118 9 2 "[ .- +1 . 2]" 1
65 1 6 ARG QD 1 18 PRO QD . . 6.200 6.797 4.917 8.146 1.946 9 12 "[** -.* *+** *** *]" 1
66 1 6 ARG HE 1 6 ARG QG . . 3.270 2.587 2.078 2.910 . 0 0 "[ . 1 . 2]" 1
67 1 6 ARG HE 1 15 GLN QG . . 5.550 4.046 2.894 4.982 . 0 0 "[ . 1 . 2]" 1
68 1 6 ARG HE 1 17 LYS HA . . 3.480 4.276 2.945 6.548 3.068 9 12 "[** *.* *+*- *** *]" 1
69 1 6 ARG HE 1 17 LYS QG . . 3.370 3.023 1.875 4.329 0.959 9 2 "[ .- +1 . 2]" 1
70 1 6 ARG HE 1 18 PRO QD . . 7.000 6.339 4.703 7.779 0.779 9 1 "[ . +1 . 2]" 1
71 1 6 ARG QG 1 7 PRO QD . . 4.750 3.009 2.244 3.797 . 0 0 "[ . 1 . 2]" 1
72 1 6 ARG QG 1 8 ASP QB . . 5.530 5.298 4.372 6.712 1.182 12 2 "[- . 1 + . 2]" 1
73 1 6 ARG QG 1 15 GLN H . . 4.380 4.042 3.580 4.726 0.346 1 0 "[ . 1 . 2]" 1
74 1 6 ARG QG 1 15 GLN QE . . 4.040 3.371 2.596 5.559 1.519 11 2 "[- . 1+ . 2]" 1
75 1 6 ARG QG 1 17 LYS HA . . 5.100 4.118 3.119 6.237 1.137 1 1 "[+ . 1 . 2]" 1
76 1 6 ARG QG 1 18 PRO QD . . 5.440 5.613 4.487 7.848 2.408 1 6 "[+* .* *1 . * -]" 1
77 1 7 PRO HA 1 7 PRO HG3 . . 4.280 3.942 2.732 4.168 . 0 0 "[ . 1 . 2]" 1
78 1 7 PRO HA 1 8 ASP H . . 2.490 2.388 2.193 2.709 0.219 11 0 "[ . 1 . 2]" 1
79 1 7 PRO HA 1 14 GLU HA . . 4.830 2.363 2.047 3.118 . 0 0 "[ . 1 . 2]" 1
80 1 7 PRO HA 1 15 GLN H . . 4.150 3.903 3.426 4.365 0.215 11 0 "[ . 1 . 2]" 1
81 1 7 PRO HB2 1 8 ASP H . . 4.020 2.666 1.992 3.729 . 0 0 "[ . 1 . 2]" 1
82 1 7 PRO HB2 1 11 LEU HA . . 5.390 3.455 2.237 4.967 . 0 0 "[ . 1 . 2]" 1
83 1 7 PRO HB2 1 11 LEU QD . . 4.990 3.563 2.285 5.610 0.620 20 1 "[ . 1 . +]" 1
84 1 7 PRO QD 1 16 ALA HA . . 8.700 8.368 7.759 9.352 0.652 1 1 "[+ . 1 . 2]" 1
85 1 8 ASP H 1 14 GLU HA . . 5.120 3.759 2.370 5.513 0.393 11 0 "[ . 1 . 2]" 1
86 1 8 ASP HA 1 9 SER H . . 3.120 2.544 2.248 3.115 . 0 0 "[ . 1 . 2]" 1
87 1 8 ASP HA 1 10 ILE H . . 5.250 4.316 3.816 4.891 . 0 0 "[ . 1 . 2]" 1
88 1 8 ASP HA 1 15 GLN QB . . 6.420 4.136 2.713 5.570 . 0 0 "[ . 1 . 2]" 1
89 1 8 ASP HA 1 15 GLN QE . . 4.520 2.953 2.108 5.374 0.854 6 1 "[ .+ 1 . 2]" 1
90 1 8 ASP QB 1 9 SER H . . 3.640 2.831 1.899 3.383 . 0 0 "[ . 1 . 2]" 1
91 1 8 ASP QB 1 10 ILE H . . 4.040 3.147 2.119 5.150 1.110 1 2 "[+ .- 1 . 2]" 1
92 1 8 ASP QB 1 10 ILE HB . . 6.650 3.980 2.182 6.830 0.180 6 0 "[ . 1 . 2]" 1
93 1 8 ASP QB 1 13 GLN QG . . 5.240 3.892 2.133 6.793 1.553 1 1 "[+ . 1 . 2]" 1
94 1 9 SER H 1 9 SER QB . . 3.580 2.455 2.006 2.809 . 0 0 "[ . 1 . 2]" 1
95 1 9 SER H 1 10 ILE H . . 3.180 2.966 2.577 4.026 0.846 1 1 "[+ . 1 . 2]" 1
96 1 9 SER H 1 15 GLN QE . . 6.370 4.295 3.061 6.906 0.536 6 1 "[ .+ 1 . 2]" 1
97 1 9 SER HA 1 10 ILE H . . 4.480 3.503 3.312 3.627 . 0 0 "[ . 1 . 2]" 1
98 1 9 SER HA 1 10 ILE QG . . 5.580 4.871 4.384 5.168 . 0 0 "[ . 1 . 2]" 1
99 1 9 SER HA 1 11 LEU QD . . 6.150 3.671 2.783 6.978 0.828 20 1 "[ . 1 . +]" 1
100 1 9 SER QB 1 10 ILE H . . 4.200 2.926 2.152 3.551 . 0 0 "[ . 1 . 2]" 1
101 1 9 SER QB 1 10 ILE QG . . 5.280 3.170 2.714 3.929 . 0 0 "[ . 1 . 2]" 1
102 1 9 SER QB 1 10 ILE MG . . 7.600 5.124 4.500 5.480 . 0 0 "[ . 1 . 2]" 1
103 1 10 ILE H 1 10 ILE HB . . 2.980 2.533 2.221 2.980 . 0 0 "[ . 1 . 2]" 1
104 1 10 ILE H 1 10 ILE QG . . 3.360 2.254 1.856 3.105 . 0 0 "[ . 1 . 2]" 1
105 1 10 ILE H 1 11 LEU H . . 3.780 2.596 1.867 3.207 . 0 0 "[ . 1 . 2]" 1
106 1 10 ILE HA 1 10 ILE MD . . 4.770 3.599 2.356 4.010 . 0 0 "[ . 1 . 2]" 1
107 1 10 ILE HA 1 10 ILE QG . . 3.450 2.640 2.328 3.354 . 0 0 "[ . 1 . 2]" 1
108 1 10 ILE HA 1 10 ILE MG . . 3.440 2.363 2.144 2.516 . 0 0 "[ . 1 . 2]" 1
109 1 10 ILE HA 1 11 LEU H . . 3.560 3.268 2.798 3.601 0.041 20 0 "[ . 1 . 2]" 1
110 1 10 ILE HB 1 11 LEU H . . 4.380 3.436 2.188 4.228 . 0 0 "[ . 1 . 2]" 1
111 1 10 ILE HB 1 13 GLN H . . 6.150 4.241 2.791 5.352 . 0 0 "[ . 1 . 2]" 1
112 1 10 ILE HB 1 13 GLN QE . . 6.680 3.948 2.950 4.595 . 0 0 "[ . 1 . 2]" 1
113 1 10 ILE HB 1 13 GLN QG . . 4.710 2.585 2.141 4.834 0.124 20 0 "[ . 1 . 2]" 1
114 1 10 ILE MD 1 11 LEU H . . 11.060 4.851 4.143 5.460 . 0 0 "[ . 1 . 2]" 1
115 1 10 ILE MD 1 13 GLN QE . . 6.860 4.044 2.526 5.963 . 0 0 "[ . 1 . 2]" 1
116 1 10 ILE MD 1 13 GLN QG . . 5.770 3.260 2.170 4.705 . 0 0 "[ . 1 . 2]" 1
117 1 10 ILE QG 1 11 LEU H . . 5.800 4.271 3.943 4.747 . 0 0 "[ . 1 . 2]" 1
118 1 10 ILE MG 1 11 LEU H . . 4.340 3.971 2.600 4.362 0.022 14 0 "[ . 1 . 2]" 1
119 1 10 ILE MG 1 13 GLN H . . 4.780 4.184 3.079 5.635 0.855 17 2 "[ . -1 . + 2]" 1
120 1 10 ILE MG 1 13 GLN QE . . 7.170 4.522 3.618 5.607 . 0 0 "[ . 1 . 2]" 1
121 1 10 ILE MG 1 13 GLN QG . . 4.600 2.779 2.129 4.406 . 0 0 "[ . 1 . 2]" 1
122 1 11 LEU H 1 11 LEU HG . . 4.460 4.239 2.460 4.940 0.480 3 0 "[ . 1 . 2]" 1
123 1 11 LEU H 1 12 THR MG . . 7.440 5.696 4.860 6.941 . 0 0 "[ . 1 . 2]" 1
124 1 11 LEU HA 1 11 LEU QD . . 4.130 2.202 1.986 3.466 . 0 0 "[ . 1 . 2]" 1
125 1 11 LEU HA 1 11 LEU HG . . 3.830 3.560 2.868 3.775 . 0 0 "[ . 1 . 2]" 1
126 1 11 LEU HA 1 12 THR MG . . 5.570 4.427 3.540 5.608 0.038 5 0 "[ . 1 . 2]" 1
127 1 11 LEU HA 1 13 GLN H . . 5.330 4.127 2.694 5.096 . 0 0 "[ . 1 . 2]" 1
128 1 11 LEU QB 1 11 LEU HG . . 2.250 2.174 2.047 2.499 0.249 20 0 "[ . 1 . 2]" 1
129 1 11 LEU HG 1 12 THR MG . . 6.590 4.936 2.846 7.249 0.659 5 1 "[ + 1 . 2]" 1
130 1 12 THR HA 1 13 GLN H . . 4.050 3.188 2.416 3.589 . 0 0 "[ . 1 . 2]" 1
131 1 12 THR HB 1 13 GLN H . . 4.420 4.101 2.452 4.423 0.003 11 0 "[ . 1 . 2]" 1
132 1 12 THR MG 1 13 GLN H . . 6.190 4.244 3.662 4.542 . 0 0 "[ . 1 . 2]" 1
133 1 13 GLN H 1 13 GLN QB . . 3.420 2.678 2.029 3.290 . 0 0 "[ . 1 . 2]" 1
134 1 13 GLN H 1 13 GLN QG . . 3.710 2.827 2.117 3.783 0.073 17 0 "[ . 1 . 2]" 1
135 1 13 GLN H 1 14 GLU H . . 5.190 2.749 1.828 4.451 . 0 0 "[ . 1 . 2]" 1
136 1 13 GLN HA 1 14 GLU H . . 3.470 3.187 2.574 3.387 . 0 0 "[ . 1 . 2]" 1
137 1 13 GLN QG 1 14 GLU H . . 3.140 3.501 2.747 4.041 0.901 20 11 "[** . * *-* **** +]" 1
138 1 13 GLN QG 1 15 GLN H . . 4.140 5.918 5.002 7.140 3.000 9 20 [********+-**********] 1
139 1 13 GLN QG 1 15 GLN HA . . 5.450 5.594 4.433 6.999 1.549 14 8 "[* *. *1 **+* - 2]" 1
140 1 14 GLU H 1 14 GLU QB . . 3.540 3.000 2.476 3.371 . 0 0 "[ . 1 . 2]" 1
141 1 14 GLU H 1 14 GLU HG3 . . 3.990 3.812 2.562 4.644 0.654 13 4 "[ . * 1 *+ . - 2]" 1
142 1 14 GLU HA 1 14 GLU HG2 . . 3.990 3.145 2.254 3.694 . 0 0 "[ . 1 . 2]" 1
143 1 14 GLU HA 1 15 GLN H . . 2.680 2.429 2.249 2.677 . 0 0 "[ . 1 . 2]" 1
144 1 14 GLU HG3 1 15 GLN H . . 5.680 3.517 1.852 4.923 . 0 0 "[ . 1 . 2]" 1
145 1 15 GLN H 1 15 GLN QE . . 6.250 4.944 4.670 6.337 0.087 11 0 "[ . 1 . 2]" 1
146 1 15 GLN H 1 15 GLN QG . . 4.480 2.681 2.370 4.126 . 0 0 "[ . 1 . 2]" 1
147 1 15 GLN H 1 16 ALA H . . 5.360 4.338 4.234 4.454 . 0 0 "[ . 1 . 2]" 1
148 1 15 GLN H 1 17 LYS QG . . 5.400 5.073 4.186 5.795 0.395 20 0 "[ . 1 . 2]" 1
149 1 15 GLN HA 1 16 ALA H . . 2.740 2.259 2.112 2.396 . 0 0 "[ . 1 . 2]" 1
150 1 15 GLN QB 1 16 ALA H . . 4.240 2.677 2.418 3.663 . 0 0 "[ . 1 . 2]" 1
151 1 15 GLN QE 1 15 GLN QG . . 3.100 2.251 2.145 2.383 . 0 0 "[ . 1 . 2]" 1
152 1 15 GLN QG 1 16 ALA H . . 4.520 3.812 2.403 4.307 . 0 0 "[ . 1 . 2]" 1
153 1 15 GLN QG 1 17 LYS QG . . 4.250 3.078 2.308 4.050 . 0 0 "[ . 1 . 2]" 1
154 1 16 ALA H 1 16 ALA MB . . 2.650 2.194 2.132 2.289 . 0 0 "[ . 1 . 2]" 1
155 1 16 ALA HA 1 17 LYS H . . 3.560 2.949 2.735 3.306 . 0 0 "[ . 1 . 2]" 1
156 1 17 LYS H 1 17 LYS HB2 . . 3.940 3.562 3.278 3.792 . 0 0 "[ . 1 . 2]" 1
157 1 17 LYS H 1 17 LYS QD . . 5.850 4.158 2.562 4.919 . 0 0 "[ . 1 . 2]" 1
158 1 17 LYS H 1 18 PRO QD . . 5.160 2.608 2.332 2.895 . 0 0 "[ . 1 . 2]" 1
159 1 17 LYS HA 1 17 LYS QD . . 4.620 3.994 3.478 4.292 . 0 0 "[ . 1 . 2]" 1
160 1 17 LYS HA 1 17 LYS QG . . 3.200 2.453 2.344 2.728 . 0 0 "[ . 1 . 2]" 1
161 1 17 LYS HA 1 18 PRO QD . . 3.000 2.812 2.270 3.242 0.242 18 0 "[ . 1 . 2]" 1
162 1 17 LYS HB2 1 17 LYS QD . . 2.480 2.533 2.163 3.070 0.590 12 3 "[ *. -1 + . 2]" 1
163 1 17 LYS HB2 1 17 LYS QE . . 4.220 2.934 2.014 4.309 0.089 18 0 "[ . 1 . 2]" 1
164 1 17 LYS HB2 1 18 PRO QD . . 4.020 4.244 3.883 4.568 0.548 2 1 "[ + . 1 . 2]" 1
165 1 17 LYS QD 1 18 PRO QD . . 5.450 5.435 4.458 5.837 0.387 15 0 "[ . 1 . 2]" 1
166 1 17 LYS QG 1 18 PRO QD . . 4.620 4.292 4.050 4.458 . 0 0 "[ . 1 . 2]" 1
167 1 18 PRO HA 1 19 MET H . . 3.570 3.447 3.253 3.544 . 0 0 "[ . 1 . 2]" 1
168 1 18 PRO HA 1 19 MET QB . . 6.790 5.023 4.610 5.379 . 0 0 "[ . 1 . 2]" 1
169 1 18 PRO QB 1 19 MET H . . 4.880 3.616 3.435 3.782 . 0 0 "[ . 1 . 2]" 1
170 1 18 PRO QD 1 19 MET H . . 6.610 2.703 2.287 3.035 . 0 0 "[ . 1 . 2]" 1
171 1 19 MET H 1 19 MET QB . . 3.410 2.505 2.252 2.996 . 0 0 "[ . 1 . 2]" 1
172 1 19 MET H 1 19 MET HG2 . . 5.400 4.028 1.896 4.879 . 0 0 "[ . 1 . 2]" 1
173 1 19 MET H 1 19 MET HG3 . . 5.150 3.986 2.926 4.777 . 0 0 "[ . 1 . 2]" 1
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