NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564912 |
2m8f   |
19250 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m8f
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 158
_Distance_constraint_stats_list.Viol_count 1288
_Distance_constraint_stats_list.Viol_total 15120.914
_Distance_constraint_stats_list.Viol_max 2.779
_Distance_constraint_stats_list.Viol_rms 0.4357
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2393
_Distance_constraint_stats_list.Viol_average_violations_only 0.5870
_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 113.313 2.779 18 20 [*************-***+**]
1 2 PRO 4.789 1.498 6 3 "[- *.+ 1 . 2]"
1 3 THR 80.916 2.427 9 19 "[****** *+***-*******]"
1 4 PRO 3.372 1.238 1 3 "[+ .* 1 . - 2]"
1 5 MET 89.739 1.718 6 20 [*****+*-************]
1 6 VAL 82.598 2.002 1 20 [+************-******]
1 7 GLY 54.471 1.854 9 20 [********+******-****]
1 8 LEU 29.869 1.717 4 20 [-**+****************]
1 9 ASP 105.712 2.100 9 20 [-*******+***********]
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 VAL 10.623 0.750 1 2 "[+ . 1 - . 2]"
1 12 SER 44.884 1.665 16 20 [************-**+****]
1 13 GLY 51.816 1.903 1 20 [+-******************]
1 14 GLN 107.528 1.993 5 20 [****+*-*************]
1 15 TYR 40.713 1.539 5 13 "[-** + * *** **** *]"
1 16 TRP 293.569 2.779 18 20 [-****************+**]
1 17 ASP 15.358 1.116 6 4 "[ -.+* *1 . 2]"
1 18 GLN 104.639 2.366 1 20 [+*******************]
1 19 HIS 38.048 1.917 1 15 "[+* **** -** *** ***]"
1 20 ALA 46.830 2.366 1 20 [+*******-***********]
1 21 PRO 12.567 1.981 4 7 "[* *+.* *1 - * 2]"
1 22 LEU 30.936 1.981 4 11 "[* *+*****1 *- * 2]"
1 23 ALA 17.628 0.945 14 12 "[ ** * *** -+** * *]"
1 24 ASP 8.081 0.600 9 5 "[ * . +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 H1 1 1 GLY QA . . 3.100 2.302 2.082 2.514 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY H1 1 7 GLY QA . . 5.900 6.696 6.055 7.314 1.414 18 14 "[ * ******* *-*+**]" 1
3 1 1 GLY H1 1 8 LEU QB . . 4.050 4.765 4.051 5.767 1.717 4 12 "[* +*** ** *-** *]" 1
4 1 1 GLY H1 1 9 ASP H . . 2.990 3.816 3.346 4.133 1.143 4 18 "[* *+*********-**** *]" 1
5 1 1 GLY H1 1 9 ASP QB . . 2.490 2.248 1.945 2.915 0.425 19 0 "[ . 1 . 2]" 1
6 1 1 GLY H1 1 13 GLY H . . 4.100 5.236 4.429 6.003 1.903 1 19 "[+************-**** *]" 1
7 1 1 GLY H1 1 16 TRP HE3 . . 4.830 6.760 5.745 7.609 2.779 18 20 [**-**************+**] 1
8 1 1 GLY QA 1 2 PRO QD . . 2.370 2.076 2.008 2.155 . 0 0 "[ . 1 . 2]" 1
9 1 1 GLY QA 1 17 ASP QB . . 3.530 3.609 2.946 4.646 1.116 6 3 "[ .+* -1 . 2]" 1
10 1 2 PRO QD 1 3 THR HA . . 6.790 5.663 4.472 6.068 . 0 0 "[ . 1 . 2]" 1
11 1 2 PRO QG 1 14 GLN QB . . 5.110 5.144 4.526 6.608 1.498 6 3 "[- *.+ 1 . 2]" 1
12 1 3 THR H 1 3 THR HA . . 2.870 2.940 2.858 3.009 0.139 4 0 "[ . 1 . 2]" 1
13 1 3 THR H 1 3 THR HB . . 3.240 2.878 2.416 3.883 0.643 4 1 "[ +. 1 . 2]" 1
14 1 3 THR H 1 15 TYR QB . . 3.210 3.188 2.325 4.748 1.538 1 1 "[+ . 1 . 2]" 1
15 1 3 THR H 1 16 TRP QB . . 4.690 4.349 3.999 4.858 0.168 16 0 "[ . 1 . 2]" 1
16 1 3 THR HA 1 3 THR HB . . 2.890 2.775 2.278 3.025 0.135 11 0 "[ . 1 . 2]" 1
17 1 3 THR HA 1 4 PRO QD . . 2.450 2.381 2.125 2.655 0.205 9 0 "[ . 1 . 2]" 1
18 1 3 THR HA 1 4 PRO QG . . 4.490 4.355 4.090 4.647 0.157 9 0 "[ . 1 . 2]" 1
19 1 3 THR HA 1 18 GLN QB . . 8.120 8.342 7.552 8.888 0.768 1 2 "[+ -. 1 . 2]" 1
20 1 3 THR HB 1 16 TRP QB . . 2.390 3.650 2.076 4.817 2.427 9 15 "[* *** *+* **-** ***]" 1
21 1 3 THR HB 1 16 TRP HD1 . . 3.120 3.878 3.095 4.376 1.256 16 14 "[** * *** -***+ ***]" 1
22 1 3 THR MG 1 4 PRO QD . . 3.980 2.256 1.911 3.863 . 0 0 "[ . 1 . 2]" 1
23 1 3 THR MG 1 5 MET H . . 3.820 2.332 1.751 4.677 0.857 6 2 "[ -.+ 1 . 2]" 1
24 1 3 THR MG 1 5 MET ME . . 5.260 2.624 1.899 6.335 1.075 6 1 "[ .+ 1 . 2]" 1
25 1 3 THR MG 1 5 MET QG . . 4.090 4.164 3.700 5.434 1.344 6 2 "[ -.+ 1 . 2]" 1
26 1 3 THR MG 1 14 GLN QE . . 4.650 5.250 4.340 6.159 1.509 3 11 "[ *+*** 1* **.** -2]" 1
27 1 3 THR MG 1 16 TRP QB . . 3.320 2.324 1.987 3.758 0.438 4 0 "[ . 1 . 2]" 1
28 1 3 THR MG 1 16 TRP HD1 . . 3.730 2.193 2.029 3.179 . 0 0 "[ . 1 . 2]" 1
29 1 3 THR MG 1 23 ALA MB . . 4.270 4.551 1.941 5.215 0.945 14 11 "[ ** * ** -+** * *]" 1
30 1 4 PRO QG 1 5 MET ME . . 2.620 2.400 2.032 3.858 1.238 1 3 "[+ .* 1 . - 2]" 1
31 1 5 MET H 1 5 MET HA . . 2.740 2.986 2.936 3.017 0.277 2 0 "[ . 1 . 2]" 1
32 1 5 MET H 1 5 MET QB . . 3.670 2.390 2.202 2.831 . 0 0 "[ . 1 . 2]" 1
33 1 5 MET H 1 5 MET ME . . 5.190 2.955 1.969 5.334 0.144 6 0 "[ . 1 . 2]" 1
34 1 5 MET H 1 5 MET QG . . 4.670 3.843 2.952 4.311 . 0 0 "[ . 1 . 2]" 1
35 1 5 MET H 1 15 TYR HA . . 4.550 4.890 4.193 5.524 0.974 14 8 "[ * -** +** *]" 1
36 1 5 MET H 1 16 TRP QB . . 3.480 2.822 2.536 3.470 . 0 0 "[ . 1 . 2]" 1
37 1 5 MET H 1 22 LEU QB . . 5.860 6.283 5.400 7.167 1.307 1 7 "[+ ***-*1 *. 2]" 1
38 1 5 MET H 1 23 ALA MB . . 6.350 6.080 5.785 6.383 0.033 1 0 "[ . 1 . 2]" 1
39 1 5 MET HA 1 5 MET ME . . 4.360 3.679 3.179 4.619 0.259 4 0 "[ . 1 . 2]" 1
40 1 5 MET HA 1 5 MET QG . . 3.250 2.427 2.329 2.855 . 0 0 "[ . 1 . 2]" 1
41 1 5 MET HA 1 6 VAL H . . 3.170 2.649 2.388 3.328 0.158 1 0 "[ . 1 . 2]" 1
42 1 5 MET HA 1 6 VAL HA . . 4.860 4.476 4.246 4.789 . 0 0 "[ . 1 . 2]" 1
43 1 5 MET QB 1 6 VAL H . . 4.030 2.407 1.916 2.991 . 0 0 "[ . 1 . 2]" 1
44 1 5 MET QB 1 16 TRP QB . . 3.490 2.218 2.007 2.413 . 0 0 "[ . 1 . 2]" 1
45 1 5 MET QB 1 16 TRP HE3 . . 4.910 3.625 2.906 4.301 . 0 0 "[ . 1 . 2]" 1
46 1 5 MET ME 1 6 VAL H . . 4.920 5.170 4.533 5.865 0.945 4 3 "[* +.- 1 . 2]" 1
47 1 5 MET ME 1 16 TRP QB . . 3.620 3.972 3.221 5.338 1.718 6 5 "[- **.+ 1 . * 2]" 1
48 1 5 MET ME 1 16 TRP HE3 . . 6.890 6.276 5.812 7.077 0.187 4 0 "[ . 1 . 2]" 1
49 1 5 MET QG 1 6 VAL H . . 4.620 3.125 1.794 4.060 . 0 0 "[ . 1 . 2]" 1
50 1 5 MET QG 1 16 TRP H . . 6.160 7.008 6.590 7.360 1.200 9 19 "[-* *****+***********]" 1
51 1 5 MET QG 1 16 TRP QB . . 3.060 3.963 3.489 4.219 1.159 20 19 "[ ***************-**+]" 1
52 1 5 MET QG 1 16 TRP HE3 . . 4.720 5.145 3.805 6.356 1.636 4 6 "[* +.* 1 *.- *]" 1
53 1 6 VAL H 1 6 VAL HA . . 2.930 2.975 2.848 3.004 0.074 3 0 "[ . 1 . 2]" 1
54 1 6 VAL H 1 6 VAL HB . . 3.350 3.058 2.783 3.520 0.170 1 0 "[ . 1 . 2]" 1
55 1 6 VAL H 1 20 ALA MB . . 8.140 9.375 8.722 10.142 2.002 1 20 [+**-****************] 1
56 1 6 VAL HA 1 6 VAL HB . . 2.570 2.438 2.339 2.486 . 0 0 "[ . 1 . 2]" 1
57 1 6 VAL HA 1 6 VAL QG . . 3.050 2.237 2.201 2.283 . 0 0 "[ . 1 . 2]" 1
58 1 6 VAL HA 1 7 GLY H . . 2.190 2.139 2.052 2.276 0.086 9 0 "[ . 1 . 2]" 1
59 1 6 VAL HA 1 14 GLN QE . . 5.440 6.748 5.761 7.433 1.993 5 18 "[*** + ************-*]" 1
60 1 6 VAL HA 1 15 TYR HA . . 2.910 2.981 2.012 3.694 0.784 9 2 "[ . +1 -. 2]" 1
61 1 6 VAL QG 1 7 GLY H . . 3.650 2.515 2.320 3.504 . 0 0 "[ . 1 . 2]" 1
62 1 6 VAL QG 1 7 GLY QA . . 4.390 3.114 2.844 3.386 . 0 0 "[ . 1 . 2]" 1
63 1 6 VAL QG 1 14 GLN QE . . 5.610 6.528 5.440 6.993 1.383 9 18 "[*** * **+*********-*]" 1
64 1 6 VAL QG 1 16 TRP HZ3 . . 4.890 4.873 4.387 5.888 0.998 4 2 "[ +.- 1 . 2]" 1
65 1 7 GLY H 1 9 ASP QB . . 4.050 4.636 4.061 5.904 1.854 9 7 "[ . **+1 * . **-2]" 1
66 1 7 GLY H 1 16 TRP HA . . 3.100 4.430 3.985 4.818 1.718 16 20 [********-******+****] 1
67 1 8 LEU HA 1 8 LEU QB . . 2.770 2.492 2.404 2.556 . 0 0 "[ . 1 . 2]" 1
68 1 8 LEU HA 1 8 LEU QD . . 3.130 2.060 1.966 2.160 . 0 0 "[ . 1 . 2]" 1
69 1 8 LEU HA 1 8 LEU HG . . 3.630 3.720 3.661 3.790 0.160 15 0 "[ . 1 . 2]" 1
70 1 8 LEU QB 1 9 ASP H . . 3.820 2.521 2.235 2.870 . 0 0 "[ . 1 . 2]" 1
71 1 8 LEU QB 1 14 GLN QB . . 8.640 7.391 6.415 7.721 . 0 0 "[ . 1 . 2]" 1
72 1 8 LEU QB 1 16 TRP QB . . 5.110 3.748 3.158 4.353 . 0 0 "[ . 1 . 2]" 1
73 1 8 LEU QD 1 9 ASP H . . 4.820 3.636 3.289 3.970 . 0 0 "[ . 1 . 2]" 1
74 1 8 LEU HG 1 9 ASP H . . 4.160 4.849 4.506 5.229 1.069 16 16 "[-***** *** ***.+***2]" 1
75 1 9 ASP H 1 9 ASP HA . . 2.630 2.714 2.541 2.859 0.229 14 0 "[ . 1 . 2]" 1
76 1 9 ASP H 1 9 ASP QB . . 2.710 2.235 1.903 2.749 0.039 7 0 "[ . 1 . 2]" 1
77 1 9 ASP H 1 16 TRP HE3 . . 4.050 4.450 4.163 4.724 0.674 12 6 "[ . **1 + .*-* 2]" 1
78 1 9 ASP H 1 18 GLN H . . 4.700 5.611 5.213 6.667 1.967 1 20 [+*************-*****] 1
79 1 9 ASP HA 1 9 ASP QB . . 2.490 2.458 2.368 2.585 0.095 14 0 "[ . 1 . 2]" 1
80 1 9 ASP QB 1 12 SER H . . 3.190 3.751 2.824 4.855 1.665 16 11 "[*-* * ** ***+ *]" 1
81 1 9 ASP QB 1 16 TRP HZ3 . . 6.450 7.483 6.664 8.550 2.100 9 16 "[ *-***+* *********]" 1
82 1 10 SER HA 1 11 VAL H . . 3.510 3.357 3.206 3.489 . 0 0 "[ . 1 . 2]" 1
83 1 11 VAL H 1 11 VAL HB . . 3.150 2.837 2.569 3.246 0.096 3 0 "[ . 1 . 2]" 1
84 1 11 VAL H 1 11 VAL QG . . 4.060 2.802 2.346 3.250 . 0 0 "[ . 1 . 2]" 1
85 1 11 VAL H 1 12 SER H . . 2.460 2.207 1.836 2.427 . 0 0 "[ . 1 . 2]" 1
86 1 11 VAL HA 1 11 VAL HB . . 3.020 3.049 3.035 3.061 0.041 19 0 "[ . 1 . 2]" 1
87 1 11 VAL HA 1 12 SER H . . 3.160 3.586 3.469 3.674 0.514 13 1 "[ . 1 + . 2]" 1
88 1 11 VAL HB 1 12 SER H . . 2.650 2.436 2.101 3.400 0.750 1 1 "[+ . 1 . 2]" 1
89 1 11 VAL QG 1 12 SER H . . 3.930 3.166 2.879 3.664 . 0 0 "[ . 1 . 2]" 1
90 1 12 SER H 1 12 SER HA . . 2.730 2.886 2.792 3.002 0.272 4 0 "[ . 1 . 2]" 1
91 1 12 SER H 1 13 GLY H . . 2.580 2.762 1.881 3.284 0.704 14 5 "[ -* * 1 +. * 2]" 1
92 1 12 SER HA 1 13 GLY H . . 2.500 3.086 2.302 3.531 1.031 19 15 "[* *.******** ** -+*]" 1
93 1 12 SER QB 1 13 GLY H . . 4.660 3.471 2.558 3.907 . 0 0 "[ . 1 . 2]" 1
94 1 12 SER QB 1 14 GLN QE . . 6.770 6.021 4.514 7.220 0.450 5 0 "[ . 1 . 2]" 1
95 1 13 GLY H 1 13 GLY HA2 . . 2.850 2.526 2.304 2.994 0.144 5 0 "[ . 1 . 2]" 1
96 1 13 GLY H 1 13 GLY HA3 . . 2.650 2.659 2.311 2.969 0.319 10 0 "[ . 1 . 2]" 1
97 1 13 GLY HA3 1 14 GLN QB . . 3.920 4.295 3.695 4.732 0.812 9 8 "[- . **+1 * . ***2]" 1
98 1 14 GLN HA 1 14 GLN QB . . 2.400 2.531 2.373 2.584 0.184 16 0 "[ . 1 . 2]" 1
99 1 14 GLN HA 1 14 GLN QE . . 2.990 3.757 3.350 4.175 1.185 9 18 "[** ** **+**********-]" 1
100 1 14 GLN QB 1 14 GLN QE . . 3.490 2.109 1.925 2.443 . 0 0 "[ . 1 . 2]" 1
101 1 14 GLN QB 1 15 TYR QB . . 3.540 3.649 2.284 4.350 0.810 11 7 "[* . - **+ * *]" 1
102 1 14 GLN QE 1 15 TYR HA . . 3.820 4.431 4.022 5.359 1.539 5 7 "[*** + 1 -*.* 2]" 1
103 1 14 GLN QE 1 15 TYR QB . . 3.870 2.308 2.031 2.806 . 0 0 "[ . 1 . 2]" 1
104 1 15 TYR H 1 15 TYR HA . . 2.760 2.902 2.858 2.977 0.217 16 0 "[ . 1 . 2]" 1
105 1 15 TYR H 1 15 TYR QB . . 3.230 2.552 2.099 2.944 . 0 0 "[ . 1 . 2]" 1
106 1 15 TYR H 1 16 TRP QB . . 4.950 5.010 4.596 5.491 0.541 13 2 "[ . - + . 2]" 1
107 1 15 TYR HA 1 16 TRP H . . 2.430 2.415 2.129 2.933 0.503 1 1 "[+ . 1 . 2]" 1
108 1 16 TRP H 1 16 TRP HA . . 3.010 2.283 2.234 2.421 . 0 0 "[ . 1 . 2]" 1
109 1 16 TRP H 1 16 TRP QB . . 3.330 2.905 2.555 3.285 . 0 0 "[ . 1 . 2]" 1
110 1 16 TRP H 1 16 TRP HZ3 . . 5.770 6.940 6.150 7.425 1.655 8 18 "[* *-**+************]" 1
111 1 16 TRP H 1 17 ASP QB . . 6.000 5.031 3.984 6.247 0.247 4 0 "[ . 1 . 2]" 1
112 1 16 TRP HA 1 16 TRP HD1 . . 4.540 4.284 4.136 4.505 . 0 0 "[ . 1 . 2]" 1
113 1 16 TRP HA 1 16 TRP HE3 . . 2.360 3.248 2.519 3.796 1.436 9 18 "[- *****+***********]" 1
114 1 16 TRP HA 1 16 TRP HZ3 . . 4.140 5.482 4.812 6.092 1.952 9 20 [**-*****+***********] 1
115 1 16 TRP HA 1 17 ASP H . . 2.220 2.224 1.976 2.421 0.201 1 0 "[ . 1 . 2]" 1
116 1 16 TRP HA 1 18 GLN QE . . 7.230 6.942 5.653 8.213 0.983 4 2 "[- +. 1 . 2]" 1
117 1 16 TRP QB 1 16 TRP HD1 . . 2.790 2.548 2.409 2.635 . 0 0 "[ . 1 . 2]" 1
118 1 16 TRP QB 1 17 ASP H . . 3.790 3.814 3.137 4.183 0.393 9 0 "[ . 1 . 2]" 1
119 1 16 TRP HD1 1 18 GLN QB . . 3.300 3.321 2.839 4.129 0.829 4 3 "[* +.- 1 . 2]" 1
120 1 16 TRP HD1 1 18 GLN QG . . 5.590 5.299 4.309 6.093 0.503 1 1 "[+ . 1 . 2]" 1
121 1 16 TRP HE3 1 18 GLN H . . 4.500 5.366 5.074 5.565 1.065 1 20 [+**-****************] 1
122 1 17 ASP H 1 17 ASP QB . . 2.840 2.228 1.978 2.789 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASP HA 1 18 GLN H . . 2.900 3.252 2.976 3.452 0.552 4 1 "[ +. 1 . 2]" 1
124 1 17 ASP QB 1 18 GLN H . . 3.800 3.566 2.992 3.861 0.061 14 0 "[ . 1 . 2]" 1
125 1 18 GLN H 1 18 GLN HA . . 2.750 2.902 2.807 3.002 0.252 1 0 "[ . 1 . 2]" 1
126 1 18 GLN H 1 18 GLN QB . . 2.820 2.263 2.046 2.560 . 0 0 "[ . 1 . 2]" 1
127 1 18 GLN H 1 18 GLN QG . . 4.390 3.978 3.737 4.204 . 0 0 "[ . 1 . 2]" 1
128 1 18 GLN H 1 19 HIS H . . 4.640 4.426 2.932 4.671 0.031 17 0 "[ . 1 . 2]" 1
129 1 18 GLN HA 1 18 GLN QB . . 2.690 2.464 2.376 2.536 . 0 0 "[ . 1 . 2]" 1
130 1 18 GLN HA 1 18 GLN QE . . 4.910 4.310 3.176 4.861 . 0 0 "[ . 1 . 2]" 1
131 1 18 GLN HA 1 18 GLN QG . . 2.720 2.413 2.134 3.051 0.331 19 0 "[ . 1 . 2]" 1
132 1 18 GLN HA 1 19 HIS H . . 2.230 2.228 2.048 2.785 0.555 6 1 "[ .+ 1 . 2]" 1
133 1 18 GLN HA 1 19 HIS HD1 . . 3.930 4.054 3.200 4.515 0.585 11 3 "[ . * -+ . 2]" 1
134 1 18 GLN HA 1 20 ALA H . . 3.850 4.575 4.178 6.216 2.366 1 12 "[+ ********* .*- 2]" 1
135 1 18 GLN QB 1 19 HIS H . . 3.380 3.535 3.234 4.006 0.626 1 2 "[+ -. 1 . 2]" 1
136 1 18 GLN QB 1 19 HIS HD1 . . 3.630 4.195 3.402 4.873 1.243 19 10 "[** *.* *1 *- *+*]" 1
137 1 18 GLN QE 1 18 GLN QG . . 3.000 2.405 2.153 2.797 . 0 0 "[ . 1 . 2]" 1
138 1 18 GLN QG 1 19 HIS H . . 3.830 2.814 2.080 4.603 0.773 6 2 "[ -.+ 1 . 2]" 1
139 1 18 GLN QG 1 19 HIS HD1 . . 4.180 3.102 1.837 4.071 . 0 0 "[ . 1 . 2]" 1
140 1 18 GLN QG 1 19 HIS HD2 . . 5.600 5.871 4.610 7.398 1.798 4 5 "[ +* - *1 .* 2]" 1
141 1 19 HIS H 1 19 HIS HA . . 2.840 2.744 2.239 2.883 0.043 14 0 "[ . 1 . 2]" 1
142 1 19 HIS H 1 19 HIS QB . . 3.030 2.365 2.229 2.772 . 0 0 "[ . 1 . 2]" 1
143 1 19 HIS HA 1 19 HIS QB . . 2.460 2.154 2.097 2.185 . 0 0 "[ . 1 . 2]" 1
144 1 19 HIS HA 1 20 ALA H . . 3.310 2.802 2.033 3.059 . 0 0 "[ . 1 . 2]" 1
145 1 19 HIS QB 1 20 ALA H . . 4.200 4.036 2.828 4.161 . 0 0 "[ . 1 . 2]" 1
146 1 19 HIS NE2 1 20 ALA MB . . 4.690 4.929 3.743 6.607 1.917 1 5 "[+ *.** -1 . 2]" 1
147 1 20 ALA HA 1 21 PRO QD . . 2.300 2.225 2.148 2.390 0.090 4 0 "[ . 1 . 2]" 1
148 1 20 ALA MB 1 21 PRO QD . . 3.360 2.241 2.059 2.344 . 0 0 "[ . 1 . 2]" 1
149 1 21 PRO HA 1 21 PRO QG . . 3.840 3.526 3.504 3.535 . 0 0 "[ . 1 . 2]" 1
150 1 21 PRO QB 1 22 LEU H . . 4.110 3.570 3.345 4.036 . 0 0 "[ . 1 . 2]" 1
151 1 21 PRO QG 1 22 LEU H . . 2.230 2.853 2.411 4.211 1.981 4 7 "[* *+.* *1 - * 2]" 1
152 1 22 LEU H 1 22 LEU QB . . 2.900 3.213 2.842 3.444 0.544 3 1 "[ + . 1 . 2]" 1
153 1 22 LEU H 1 22 LEU HG . . 3.170 2.959 2.578 4.054 0.884 5 3 "[ -+ 1 *. 2]" 1
154 1 22 LEU HA 1 22 LEU QD . . 3.890 3.295 2.173 3.494 . 0 0 "[ . 1 . 2]" 1
155 1 23 ALA H 1 24 ASP H . . 2.540 1.880 1.639 2.638 0.098 3 0 "[ . 1 . 2]" 1
156 1 23 ALA HA 1 24 ASP H . . 2.960 3.355 2.939 3.560 0.600 9 5 "[ * . +1- ** 2]" 1
157 1 23 ALA MB 1 24 ASP H . . 4.250 3.118 1.917 3.617 . 0 0 "[ . 1 . 2]" 1
158 1 24 ASP H 1 24 ASP HA . . 3.040 2.874 2.846 2.935 . 0 0 "[ . 1 . 2]" 1
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