NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570722 |
2m7d   |
19183 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7d
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 249
_Distance_constraint_stats_list.Viol_count 2073
_Distance_constraint_stats_list.Viol_total 8097.386
_Distance_constraint_stats_list.Viol_max 0.995
_Distance_constraint_stats_list.Viol_rms 0.1107
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0361
_Distance_constraint_stats_list.Viol_average_violations_only 0.1302
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 ALA 19.972 0.537 26 8 "[ * -1 * ** 2* .+ *3]"
1 3 TYR 66.855 0.995 23 30 [**************-*******+*******]
1 4 ALA 4.092 0.116 10 0 "[ . 1 . 2 . 3]"
1 5 GLN 9.400 0.342 30 0 "[ . 1 . 2 . 3]"
1 6 TRP 37.900 0.264 3 0 "[ . 1 . 2 . 3]"
1 7 LEU 93.515 0.995 23 30 [**-*******************+*******]
1 8 ALA 3.182 0.117 10 0 "[ . 1 . 2 . 3]"
1 9 ASP 2.893 0.067 23 0 "[ . 1 . 2 . 3]"
1 10 DAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 11 GLY 3.822 0.069 1 0 "[ . 1 . 2 . 3]"
1 12 TRP 22.737 0.264 3 0 "[ . 1 . 2 . 3]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 SER 6.098 0.082 20 0 "[ . 1 . 2 . 3]"
1 15 DAL 0.653 0.035 30 0 "[ . 1 . 2 . 3]"
1 16 ARG 24.467 0.342 30 0 "[ . 1 . 2 . 3]"
1 17 PRO 11.868 0.117 26 0 "[ . 1 . 2 . 3]"
1 18 PRO 58.188 0.664 20 30 [-******************+**********]
1 19 PRO 77.842 0.664 20 30 [********-**********+**********]
1 20 SER 1.483 0.263 23 0 "[ . 1 . 2 . 3]"
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 10 DAL HA 1 11 GLY H 3.340 2.800 3.780 3.260 3.254 3.273 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 10 DAL HA 1 14 SER H 3.600 3.230 4.100 3.744 3.712 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 11 GLY H 1 11 GLY HA2 2.490 2.220 2.730 2.296 2.294 2.298 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 11 GLY H 1 11 GLY HA3 2.640 2.320 2.900 2.832 2.830 2.834 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 11 GLY HA3 1 12 TRP H 2.600 2.220 2.910 2.216 2.213 2.222 0.007 7 0 "[ . 1 . 2 . 3]" 1
6 1 11 GLY HA2 1 12 TRP H 3.120 2.650 3.500 3.449 3.446 3.454 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 11 GLY HA3 1 12 TRP HD1 4.360 3.500 5.290 4.564 4.524 4.611 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 11 GLY HA3 1 13 ALA H 3.990 3.240 4.700 3.783 3.763 3.801 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 6 TRP HZ2 1 11 GLY HA2 3.590 2.880 4.250 4.289 4.280 4.296 0.046 14 0 "[ . 1 . 2 . 3]" 1
10 1 6 TRP HE3 1 11 GLY HA2 3.950 3.210 4.640 3.775 3.745 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 6 TRP HH2 1 11 GLY HA2 3.780 3.040 4.490 4.398 4.376 4.418 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 6 TRP HH2 1 11 GLY HA3 4.080 3.240 4.960 4.609 4.570 4.654 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 6 TRP HZ3 1 11 GLY HA2 4.360 3.490 5.300 4.149 4.123 4.184 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 7 LEU QD 1 11 GLY HA3 3.670 3.020 5.170 3.443 3.383 3.490 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 11 GLY HA2 1 12 TRP HA 4.410 3.530 5.380 4.480 4.477 4.483 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 12 TRP HB2 1 12 TRP HD1 . 2.550 3.180 2.554 2.552 2.557 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 12 TRP HA 1 12 TRP HE3 2.620 2.310 3.380 2.467 2.439 2.499 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 12 TRP HB3 1 12 TRP HE3 . 2.980 3.050 2.898 2.892 2.907 0.088 7 0 "[ . 1 . 2 . 3]" 1
19 1 12 TRP H 1 12 TRP HB2 2.500 2.060 2.850 2.297 2.291 2.303 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 12 TRP H 1 12 TRP HA 2.920 2.380 3.360 2.922 2.919 2.924 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 12 TRP H 1 12 TRP HD1 3.600 2.980 4.140 3.597 3.554 3.635 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 12 TRP HB2 1 13 ALA H 3.510 2.910 4.310 3.898 3.828 3.948 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 12 TRP HA 1 13 ALA H 3.560 2.950 4.080 3.160 3.125 3.204 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 12 TRP HA 1 14 SER H 3.630 3.000 4.180 3.838 3.806 3.858 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 6 TRP HZ2 1 12 TRP HA 2.360 2.030 3.030 3.082 3.072 3.096 0.066 14 0 "[ . 1 . 2 . 3]" 1
26 1 6 TRP HZ2 1 12 TRP HB2 4.000 3.500 4.900 4.924 4.915 4.937 0.037 8 0 "[ . 1 . 2 . 3]" 1
27 1 6 TRP HH2 1 12 TRP HE1 3.000 2.490 3.650 2.433 2.424 2.445 0.066 24 0 "[ . 1 . 2 . 3]" 1
28 1 6 TRP HZ2 1 12 TRP HE1 3.560 2.850 4.210 3.937 3.911 3.968 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 6 TRP HE1 1 12 TRP HA 3.500 3.120 4.270 4.090 4.059 4.132 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 12 TRP HA 1 12 TRP HB2 3.100 3.000 3.200 2.989 2.987 2.990 0.013 3 0 "[ . 1 . 2 . 3]" 1
31 1 12 TRP HA 1 12 TRP HB3 2.500 2.300 2.700 2.630 2.626 2.635 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 6 TRP HH2 1 12 TRP HA 3.950 3.150 4.750 4.587 4.547 4.613 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 12 TRP H 1 13 ALA H 2.700 2.430 2.950 2.533 2.487 2.570 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 13 ALA H 1 13 ALA MB 2.160 . 3.070 2.151 2.113 2.200 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 13 ALA HA 1 13 ALA MB 2.230 2.040 2.430 2.085 2.081 2.090 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 13 ALA H 1 13 ALA HA 2.690 2.360 2.960 2.901 2.889 2.908 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 13 ALA H 1 14 SER H 2.550 2.060 2.800 2.258 2.210 2.315 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 13 ALA MB 1 14 SER H 3.330 2.790 4.830 2.849 2.809 2.869 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 13 ALA HA 1 14 SER H 3.370 2.820 3.820 3.493 3.487 3.497 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 14 SER HA 1 14 SER HB2 2.590 2.290 2.850 2.661 2.651 2.679 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 14 SER HA 1 14 SER HB3 2.670 2.340 2.940 2.310 2.300 2.315 0.040 27 0 "[ . 1 . 2 . 3]" 1
42 1 14 SER H 1 14 SER HA 2.730 2.380 3.010 2.817 2.812 2.821 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 14 SER H 1 14 SER HB3 3.090 2.630 3.460 2.936 2.916 2.967 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 11 GLY H 1 14 SER HG 3.090 2.630 3.460 3.524 3.518 3.529 0.069 1 0 "[ . 1 . 2 . 3]" 1
45 1 14 SER HA 1 14 SER HG 4.010 3.260 4.730 3.654 3.631 3.667 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 14 SER HB2 1 14 SER HG 2.750 2.400 3.170 2.763 2.758 2.770 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 14 SER HB3 1 14 SER HG 2.300 2.040 2.620 2.121 2.118 2.127 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 14 SER HA 1 16 ARG H 3.520 3.200 4.250 4.321 4.311 4.332 0.082 20 0 "[ . 1 . 2 . 3]" 1
49 1 14 SER HB3 1 16 ARG H 4.250 3.420 5.110 4.309 4.300 4.326 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 9 ASP HB3 1 14 SER HB3 3.470 2.890 3.960 2.887 2.859 2.946 0.031 6 0 "[ . 1 . 2 . 3]" 1
51 1 9 ASP HB3 1 14 SER HB2 3.660 3.020 4.220 4.247 4.230 4.266 0.046 2 0 "[ . 1 . 2 . 3]" 1
52 1 12 TRP HE3 1 15 DAL HA 4.370 3.500 5.310 5.332 5.325 5.345 0.035 30 0 "[ . 1 . 2 . 3]" 1
53 1 15 DAL HA 1 16 ARG H 3.430 2.860 3.900 3.007 2.998 3.017 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 16 ARG H 1 16 ARG HB3 2.630 2.280 2.960 2.500 2.486 2.519 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 16 ARG H 1 16 ARG HG2 2.700 2.430 3.170 2.418 2.409 2.429 0.021 3 0 "[ . 1 . 2 . 3]" 1
56 1 16 ARG HA 1 16 ARG HB3 3.000 2.850 3.250 2.604 2.593 2.612 0.257 23 0 "[ . 1 . 2 . 3]" 1
57 1 16 ARG HA 1 16 ARG HB2 2.400 2.300 2.650 2.360 2.350 2.373 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 16 ARG HD2 1 16 ARG HG3 2.660 2.310 2.900 2.525 2.474 2.668 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 16 ARG HD3 1 16 ARG HG2 2.490 2.390 3.090 2.383 2.294 2.420 0.096 7 0 "[ . 1 . 2 . 3]" 1
60 1 16 ARG HB3 1 16 ARG HD3 2.680 2.290 3.000 2.477 2.369 2.751 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 16 ARG H 1 16 ARG HA 2.950 2.530 3.280 2.906 2.904 2.910 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 16 ARG HB2 1 16 ARG HD2 2.900 2.590 3.450 2.691 2.568 2.840 0.022 27 0 "[ . 1 . 2 . 3]" 1
63 1 16 ARG HA 1 17 PRO HD3 2.300 . 2.510 1.891 1.886 1.895 0.104 13 0 "[ . 1 . 2 . 3]" 1
64 1 16 ARG HA 1 17 PRO HD2 2.790 2.520 3.030 3.109 3.100 3.118 0.088 24 0 "[ . 1 . 2 . 3]" 1
65 1 16 ARG HB2 1 17 PRO HD2 2.950 2.570 3.260 2.627 2.611 2.643 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 16 ARG HG3 1 17 PRO HD2 3.600 3.210 3.910 3.548 3.483 3.641 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 6 TRP HD1 1 16 ARG HG3 2.630 2.380 2.960 2.614 2.545 2.679 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 6 TRP HE1 1 16 ARG HG3 3.150 2.770 3.630 2.816 2.759 2.911 0.011 20 0 "[ . 1 . 2 . 3]" 1
69 1 6 TRP HD1 1 16 ARG HD3 3.460 2.880 3.940 3.927 3.682 3.987 0.047 8 0 "[ . 1 . 2 . 3]" 1
70 1 6 TRP HD1 1 16 ARG HD2 4.230 3.410 5.080 4.055 3.939 4.284 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 12 TRP HH2 1 17 PRO HB3 2.100 . 2.540 2.016 1.993 2.035 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 12 TRP HZ2 1 17 PRO HB3 3.430 2.860 3.900 3.995 3.983 4.012 0.112 23 0 "[ . 1 . 2 . 3]" 1
73 1 12 TRP HZ3 1 17 PRO HA 3.520 2.920 4.020 2.815 2.803 2.830 0.117 26 0 "[ . 1 . 2 . 3]" 1
74 1 12 TRP HE3 1 17 PRO HA 3.770 3.090 4.380 4.247 4.189 4.282 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 12 TRP HZ3 1 17 PRO HB3 3.770 3.090 4.380 3.420 3.343 3.454 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 12 TRP HH2 1 17 PRO HB2 4.190 3.380 5.020 3.603 3.571 3.627 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 12 TRP HZ3 1 17 PRO HB2 4.240 3.410 5.090 4.887 4.830 4.918 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 12 TRP HZ2 1 17 PRO HA 4.330 3.470 5.240 3.703 3.678 3.742 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 16 ARG H 1 17 PRO HD3 4.050 3.280 4.800 4.689 4.683 4.693 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 16 ARG H 1 17 PRO HD2 4.420 3.540 5.390 5.407 5.401 5.415 0.025 26 0 "[ . 1 . 2 . 3]" 1
81 1 17 PRO HA 1 17 PRO HB3 2.300 . 2.600 2.252 2.250 2.254 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 17 PRO HD2 1 17 PRO HG2 2.400 . 2.740 2.305 2.301 2.308 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 17 PRO HD3 1 17 PRO HG3 2.450 2.010 2.800 2.295 2.294 2.297 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 17 PRO HB3 1 17 PRO HG2 3.180 2.690 3.570 2.792 2.787 2.796 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 17 PRO HB2 1 17 PRO HD2 3.720 3.220 4.130 3.234 3.224 3.243 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 17 PRO HB2 1 17 PRO HD3 4.000 3.470 4.430 4.024 4.020 4.027 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 17 PRO HA 1 17 PRO HG2 4.050 3.280 4.790 4.090 4.088 4.092 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 17 PRO HB3 1 17 PRO HD2 4.190 3.380 5.010 3.924 3.921 3.926 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 17 PRO HB3 1 17 PRO HD3 4.260 3.430 5.120 3.934 3.927 3.939 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 17 PRO HA 1 18 PRO HD3 2.460 2.200 2.690 2.446 2.432 2.460 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 6 TRP HZ2 1 17 PRO HA 3.390 2.740 3.960 3.012 2.954 3.047 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 6 TRP HE1 1 17 PRO HA 3.360 3.020 3.960 3.412 3.384 3.451 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 12 TRP HZ2 1 18 PRO QG 3.960 3.220 4.660 3.166 3.129 3.212 0.091 5 0 "[ . 1 . 2 . 3]" 1
94 1 18 PRO HD3 1 18 PRO QG 2.340 . 2.690 2.228 2.225 2.231 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 18 PRO HA 1 18 PRO HD2 3.880 3.170 4.540 4.081 4.077 4.084 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 18 PRO QB 1 18 PRO HD2 3.950 3.210 4.640 3.528 3.527 3.530 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 18 PRO QB 1 18 PRO HD3 3.400 3.250 4.040 2.947 2.925 2.960 0.325 3 0 "[ . 1 . 2 . 3]" 1
98 1 18 PRO HA 1 18 PRO QG 4.550 3.630 5.620 3.496 3.494 3.499 0.136 14 0 "[ . 1 . 2 . 3]" 1
99 1 3 TYR QE 1 18 PRO QB 3.240 2.770 3.650 2.560 2.548 2.569 0.222 16 0 "[ . 1 . 2 . 3]" 1
100 1 3 TYR QD 1 18 PRO QB 3.620 3.210 4.160 3.665 3.636 3.694 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 3 TYR QE 1 18 PRO QG 4.200 3.390 5.030 4.030 3.996 4.065 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 6 TRP HZ2 1 18 PRO HD3 2.490 2.120 2.790 2.578 2.548 2.605 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 6 TRP HD1 1 18 PRO HA 3.230 2.760 4.010 4.062 4.046 4.080 0.070 10 0 "[ . 1 . 2 . 3]" 1
104 1 6 TRP HE1 1 18 PRO HA 3.740 3.070 4.330 4.011 3.987 4.031 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 6 TRP HH2 1 18 PRO HD3 3.830 3.070 4.560 3.045 3.032 3.059 0.038 10 0 "[ . 1 . 2 . 3]" 1
106 1 6 TRP HH2 1 18 PRO QG 3.890 3.110 4.650 3.616 3.571 3.644 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 6 TRP HH2 1 18 PRO QB 3.930 3.140 4.720 3.761 3.732 3.788 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 6 TRP HZ3 1 18 PRO QB 4.130 3.340 4.920 3.242 3.232 3.255 0.108 5 0 "[ . 1 . 2 . 3]" 1
109 1 6 TRP HE1 1 18 PRO HD3 4.230 3.910 4.680 4.207 4.162 4.246 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 6 TRP HZ2 1 18 PRO QB 3.990 3.150 4.870 4.334 4.304 4.366 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 6 TRP HE3 1 18 PRO QB 4.370 3.500 5.310 3.379 3.366 3.388 0.134 20 0 "[ . 1 . 2 . 3]" 1
112 1 6 TRP HE3 1 18 PRO HA 4.420 3.540 5.390 3.853 3.833 3.871 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 18 PRO HA 1 19 PRO QD . 2.230 2.400 1.914 1.903 1.924 0.327 10 0 "[ . 1 . 2 . 3]" 1
114 1 18 PRO QB 1 19 PRO QD 3.390 3.310 3.850 2.683 2.646 2.720 0.664 20 30 [-******************+**********] 1
115 1 19 PRO HA 1 19 PRO HB2 2.930 2.520 3.260 2.724 2.719 2.728 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 19 PRO HA 1 19 PRO HB3 2.400 . 2.800 2.266 2.260 2.270 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 19 PRO HB3 1 19 PRO HG3 2.300 2.030 2.770 2.243 2.240 2.245 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 19 PRO QD 1 19 PRO HG2 2.300 2.030 2.770 2.189 2.188 2.191 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 19 PRO HB2 1 19 PRO HG2 2.310 2.020 2.730 2.259 2.256 2.262 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 19 PRO HB3 1 19 PRO QD 4.350 3.490 5.280 3.195 3.184 3.203 0.306 28 0 "[ . 1 . 2 . 3]" 1
121 1 19 PRO HB2 1 19 PRO QD 4.460 3.560 5.470 3.493 3.487 3.498 0.073 15 0 "[ . 1 . 2 . 3]" 1
122 1 19 PRO HA 1 20 SER H 2.210 2.030 2.400 2.215 2.147 2.266 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 19 PRO HB3 1 20 SER H 3.540 2.930 4.050 3.772 3.628 4.094 0.044 2 0 "[ . 1 . 2 . 3]" 1
124 1 19 PRO HB2 1 20 SER H 3.710 3.050 4.290 3.260 3.026 3.761 0.024 10 0 "[ . 1 . 2 . 3]" 1
125 1 2 ALA MB 1 19 PRO HB3 3.820 3.130 4.450 2.978 2.677 3.298 0.453 6 0 "[ . 1 . 2 . 3]" 1
126 1 2 ALA MB 1 19 PRO HB2 3.850 3.150 4.490 2.797 2.613 3.674 0.537 26 8 "[ * -1 * ** 2* .+ *3]" 1
127 1 3 TYR QD 1 19 PRO QD 2.980 2.550 3.320 2.507 2.497 2.517 0.053 22 0 "[ . 1 . 2 . 3]" 1
128 1 3 TYR QE 1 19 PRO QD 3.180 2.690 3.570 3.449 3.420 3.471 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 3 TYR QD 1 19 PRO HG2 3.510 2.910 4.010 2.692 2.684 2.704 0.226 3 0 "[ . 1 . 2 . 3]" 1
130 1 3 TYR QD 1 19 PRO HB3 3.700 3.130 4.640 4.933 4.916 4.950 0.310 24 0 "[ . 1 . 2 . 3]" 1
131 1 1 ASP HA 1 1 ASP HB2 2.800 2.080 3.460 2.754 2.364 3.026 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 1 ASP HA 1 1 ASP HB3 3.000 2.150 3.890 2.762 2.492 3.031 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 20 SER HA 1 20 SER HB2 2.500 2.130 2.870 2.576 2.511 2.917 0.047 2 0 "[ . 1 . 2 . 3]" 1
134 1 20 SER H 1 20 SER HA 3.290 2.770 3.720 2.906 2.849 2.949 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 20 SER H 1 20 SER QB 3.360 2.810 3.810 2.962 2.547 3.370 0.263 23 0 "[ . 1 . 2 . 3]" 1
136 1 2 ALA HA 1 2 ALA MB 2.500 2.230 2.740 2.114 2.081 2.129 0.149 28 0 "[ . 1 . 2 . 3]" 1
137 1 2 ALA HA 1 5 GLN HB3 3.000 2.410 3.500 2.543 2.387 2.811 0.023 24 0 "[ . 1 . 2 . 3]" 1
138 1 2 ALA HA 1 5 GLN H 3.520 2.920 4.020 3.609 3.190 4.046 0.026 30 0 "[ . 1 . 2 . 3]" 1
139 1 2 ALA MB 1 5 GLN H 3.800 3.110 5.300 4.441 4.046 4.484 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 2 ALA HA 1 5 GLN HG3 4.090 3.310 4.850 4.718 4.507 4.870 0.020 10 0 "[ . 1 . 2 . 3]" 1
141 1 3 TYR HA 1 19 PRO QD 3.060 2.480 3.540 2.344 2.334 2.357 0.146 10 0 "[ . 1 . 2 . 3]" 1
142 1 3 TYR HA 1 19 PRO HG2 2.700 2.190 3.220 2.141 2.126 2.155 0.064 16 0 "[ . 1 . 2 . 3]" 1
143 1 3 TYR HB2 1 3 TYR QD 2.410 2.200 2.920 2.418 2.404 2.436 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 3 TYR HB3 1 3 TYR QD 2.470 2.210 3.000 2.389 2.371 2.402 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 3 TYR HA 1 3 TYR HB2 2.630 2.310 2.890 2.638 2.631 2.644 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 3 TYR HA 1 3 TYR QD 3.200 2.860 3.680 2.946 2.904 2.977 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 3 TYR HA 1 3 TYR HB3 3.090 2.630 3.460 2.989 2.985 2.993 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 3 TYR H 1 3 TYR HB2 2.900 2.330 3.370 2.275 2.244 2.303 0.086 5 0 "[ . 1 . 2 . 3]" 1
149 1 3 TYR H 1 3 TYR HB3 3.580 2.870 4.240 2.876 2.857 2.901 0.013 18 0 "[ . 1 . 2 . 3]" 1
150 1 3 TYR H 1 3 TYR HA 2.900 . 3.900 2.832 2.812 2.847 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 3 TYR HB3 1 4 ALA H 3.010 2.370 3.360 2.460 2.369 2.549 0.001 10 0 "[ . 1 . 2 . 3]" 1
152 1 3 TYR HB2 1 4 ALA H 3.160 2.680 3.550 3.537 3.495 3.575 0.025 5 0 "[ . 1 . 2 . 3]" 1
153 1 3 TYR HA 1 4 ALA H 3.560 2.950 4.080 3.567 3.552 3.578 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 3 TYR HA 1 6 TRP HB3 3.470 2.890 3.960 2.840 2.826 2.861 0.064 10 0 "[ . 1 . 2 . 3]" 1
155 1 3 TYR HA 1 6 TRP HB2 3.600 2.980 4.130 3.359 3.325 3.401 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 3 TYR HA 1 6 TRP HE3 3.730 3.060 4.320 4.181 4.161 4.221 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 3 TYR HA 1 7 LEU H 3.660 3.020 4.220 4.259 4.242 4.270 0.050 12 0 "[ . 1 . 2 . 3]" 1
158 1 3 TYR QD 1 4 ALA HA 3.520 2.920 4.020 3.745 3.679 3.804 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 3 TYR QD 1 4 ALA H 3.570 2.960 4.090 3.921 3.819 4.010 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 3 TYR H 1 4 ALA H 3.420 2.760 4.010 2.721 2.688 2.747 0.072 1 0 "[ . 1 . 2 . 3]" 1
161 1 4 ALA HA 1 4 ALA MB 2.350 2.120 2.570 2.127 2.098 2.134 0.022 28 0 "[ . 1 . 2 . 3]" 1
162 1 4 ALA H 1 4 ALA MB 2.440 2.190 2.670 2.222 2.074 2.244 0.116 28 0 "[ . 1 . 2 . 3]" 1
163 1 4 ALA H 1 4 ALA HA 2.800 2.430 3.100 2.836 2.824 2.847 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 4 ALA MB 1 5 GLN H 2.960 2.540 3.300 2.711 2.639 2.758 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 4 ALA H 1 5 GLN H 2.970 2.550 3.310 2.576 2.548 2.621 0.002 3 0 "[ . 1 . 2 . 3]" 1
166 1 4 ALA HA 1 5 GLN H 3.910 3.190 4.580 3.523 3.512 3.533 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 4 ALA HA 1 7 LEU QD 2.840 2.460 3.450 2.439 2.344 2.555 0.116 10 0 "[ . 1 . 2 . 3]" 1
168 1 4 ALA HA 1 7 LEU H 3.200 2.700 3.600 3.552 3.529 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 4 ALA HA 1 7 LEU QB 3.280 2.990 3.700 2.942 2.930 2.960 0.060 8 0 "[ . 1 . 2 . 3]" 1
170 1 4 ALA MB 1 5 GLN HA 4.050 3.280 4.790 3.875 3.807 3.917 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 5 GLN HB3 1 5 GLN HG3 2.540 2.250 2.790 2.499 2.453 2.562 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 5 GLN H 1 5 GLN QB 2.690 2.350 2.960 2.242 2.221 2.252 0.129 10 0 "[ . 1 . 2 . 3]" 1
173 1 5 GLN H 1 5 GLN HA 2.760 2.400 3.050 2.843 2.827 2.852 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 5 GLN HE22 1 5 GLN QG 2.820 2.440 3.720 3.266 3.219 3.312 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 5 GLN HA 1 5 GLN HG3 2.830 2.450 3.130 3.054 2.906 3.167 0.037 10 0 "[ . 1 . 2 . 3]" 1
176 1 5 GLN HA 1 5 GLN HB2 2.600 2.250 2.960 2.440 2.388 2.469 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 5 GLN H 1 5 GLN HG3 3.530 3.050 4.310 4.384 4.322 4.411 0.101 12 0 "[ . 1 . 2 . 3]" 1
178 1 5 GLN HE21 1 5 GLN HG2 2.750 2.240 3.460 2.975 2.175 3.482 0.065 10 0 "[ . 1 . 2 . 3]" 1
179 1 5 GLN HA 1 5 GLN HE22 4.160 3.360 4.960 3.915 3.355 4.758 0.005 22 0 "[ . 1 . 2 . 3]" 1
180 1 5 GLN HA 1 6 TRP H 3.560 3.310 3.920 3.530 3.524 3.537 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 5 GLN HB3 1 6 TRP H 2.600 2.290 3.010 2.690 2.663 2.727 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 5 GLN QG 1 6 TRP H 4.110 3.330 4.880 3.623 3.440 3.730 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 5 GLN HA 1 8 ALA H 3.210 2.710 3.610 3.364 3.317 3.397 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 5 GLN HA 1 9 ASP H 4.180 3.370 5.000 4.290 4.244 4.349 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 6 TRP HH2 1 12 TRP HZ2 2.650 2.260 3.360 3.613 3.603 3.624 0.264 3 0 "[ . 1 . 2 . 3]" 1
186 1 6 TRP HZ2 1 12 TRP HZ2 3.800 3.380 4.730 3.780 3.745 3.809 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 6 TRP HZ2 1 12 TRP HE3 3.540 2.840 4.180 3.684 3.664 3.702 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 6 TRP HH2 1 12 TRP H 4.050 3.220 4.910 4.833 4.797 4.869 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 6 TRP HE1 1 16 ARG H 3.640 3.000 4.190 3.956 3.931 3.991 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 6 TRP HD1 1 16 ARG H 4.440 3.550 5.430 5.136 5.096 5.178 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 6 TRP H 1 6 TRP HB3 2.470 2.210 2.700 2.501 2.487 2.515 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 6 TRP H 1 6 TRP HB2 2.590 2.290 2.850 2.550 2.539 2.563 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 6 TRP HB3 1 6 TRP HE3 2.680 2.350 2.950 2.457 2.454 2.461 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 6 TRP HB2 1 6 TRP HD1 2.680 2.350 2.950 2.795 2.789 2.802 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 6 TRP HA 1 6 TRP HD1 2.750 2.400 3.040 2.868 2.846 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 6 TRP H 1 6 TRP HA 2.890 2.490 3.210 2.808 2.804 2.813 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 6 TRP HB3 1 6 TRP HD1 3.000 2.570 3.850 3.864 3.860 3.867 0.017 12 0 "[ . 1 . 2 . 3]" 1
198 1 6 TRP HA 1 6 TRP HB2 2.500 2.400 2.600 2.451 2.446 2.457 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 6 TRP HA 1 6 TRP HB3 3.100 2.900 3.300 3.028 3.027 3.030 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 6 TRP HB2 1 6 TRP HE3 3.110 2.640 3.980 3.994 3.989 3.998 0.018 27 0 "[ . 1 . 2 . 3]" 1
201 1 6 TRP HA 1 6 TRP HE3 4.300 3.450 5.200 4.845 4.830 4.870 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 6 TRP H 1 7 LEU H 2.680 2.350 2.950 2.719 2.700 2.740 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 6 TRP HB3 1 7 LEU H 2.860 2.470 3.170 2.410 2.398 2.418 0.072 3 0 "[ . 1 . 2 . 3]" 1
204 1 6 TRP HB2 1 7 LEU H 3.300 2.770 3.730 3.778 3.773 3.784 0.054 12 0 "[ . 1 . 2 . 3]" 1
205 1 6 TRP HA 1 9 ASP HB2 3.100 2.620 3.450 2.710 2.601 2.914 0.019 12 0 "[ . 1 . 2 . 3]" 1
206 1 6 TRP HA 1 9 ASP HB3 3.500 3.170 3.930 3.685 3.453 3.932 0.002 6 0 "[ . 1 . 2 . 3]" 1
207 1 6 TRP HA 1 9 ASP H 3.480 2.890 3.970 3.456 3.432 3.480 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 7 LEU HA 1 11 GLY H 2.900 2.500 3.220 3.044 3.008 3.068 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 7 LEU HA 1 11 GLY HA2 3.020 2.360 3.300 2.385 2.356 2.422 0.004 15 0 "[ . 1 . 2 . 3]" 1
210 1 7 LEU HA 1 11 GLY HA3 3.890 3.170 4.550 3.151 3.138 3.165 0.032 18 0 "[ . 1 . 2 . 3]" 1
211 1 7 LEU QD 1 11 GLY HA2 4.000 3.050 5.200 3.111 3.065 3.157 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 3 TYR QE 1 7 LEU QD 2.950 2.610 4.150 2.403 2.304 2.476 0.306 27 0 "[ . 1 . 2 . 3]" 1
213 1 3 TYR QD 1 7 LEU QD . 3.270 4.340 2.387 2.275 2.440 0.995 23 30 [**************-*******+*******] 1
214 1 6 TRP HE3 1 7 LEU HG 2.170 . 2.540 2.017 1.986 2.037 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 6 TRP HE3 1 7 LEU QD 2.700 2.510 3.680 2.309 2.269 2.361 0.241 23 0 "[ . 1 . 2 . 3]" 1
216 1 6 TRP HE3 1 7 LEU H 3.000 2.570 3.350 3.091 3.069 3.117 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 6 TRP HE3 1 7 LEU HA 3.400 2.840 3.860 3.391 3.368 3.435 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 6 TRP HZ3 1 7 LEU HG 3.660 3.020 4.220 3.615 3.559 3.666 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 6 TRP HE3 1 7 LEU QB 3.780 3.530 4.390 3.992 3.980 4.015 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 6 TRP HH2 1 7 LEU QD 3.630 2.930 4.560 3.814 3.805 3.822 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 7 LEU H 1 7 LEU HG 2.500 2.230 2.740 2.249 2.213 2.304 0.017 10 0 "[ . 1 . 2 . 3]" 1
222 1 7 LEU H 1 7 LEU QB 2.630 2.460 2.890 2.419 2.394 2.439 0.066 26 0 "[ . 1 . 2 . 3]" 1
223 1 7 LEU QB 1 7 LEU QD . 2.750 3.230 1.881 1.860 1.890 0.890 25 30 [************************+***-*] 1
224 1 7 LEU H 1 7 LEU HA 2.700 2.360 2.980 2.822 2.818 2.825 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 7 LEU HA 1 7 LEU QD . 2.820 3.760 2.267 2.217 2.348 0.603 17 29 [**-***********.*+*************] 1
226 1 7 LEU H 1 7 LEU QD 3.350 2.810 4.090 3.070 3.050 3.096 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 7 LEU HA 1 7 LEU HG 3.400 2.840 3.860 2.919 2.886 2.937 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 7 LEU QB 1 8 ALA H 3.300 2.770 3.730 2.664 2.653 2.675 0.117 10 0 "[ . 1 . 2 . 3]" 1
229 1 7 LEU HA 1 8 ALA H 3.480 2.900 3.970 3.523 3.521 3.527 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 7 LEU QD 1 8 ALA H 4.120 3.330 5.320 4.092 4.067 4.105 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 7 LEU H 1 8 ALA H 2.670 2.340 2.940 2.620 2.610 2.633 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 8 ALA H 1 8 ALA HA 2.620 2.310 2.880 2.867 2.861 2.871 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 8 ALA H 1 9 ASP H 2.710 2.370 2.990 2.514 2.499 2.530 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 8 ALA HA 1 9 ASP H 3.560 2.950 4.080 3.441 3.431 3.460 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 9 ASP H 1 11 GLY H 3.580 2.960 4.110 3.144 3.124 3.189 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 9 ASP HB3 1 11 GLY H 4.120 3.670 4.770 3.813 3.659 4.021 0.011 30 0 "[ . 1 . 2 . 3]" 1
237 1 9 ASP HB2 1 11 GLY H 3.900 3.430 4.550 4.109 3.893 4.372 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 6 TRP HD1 1 9 ASP HB2 4.720 4.140 5.390 4.864 4.701 5.069 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 9 ASP H 1 9 ASP HB2 2.540 2.250 2.790 2.205 2.183 2.252 0.067 23 0 "[ . 1 . 2 . 3]" 1
240 1 9 ASP H 1 9 ASP HA 2.840 2.460 3.150 2.908 2.901 2.913 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 9 ASP HA 1 9 ASP HB3 3.200 2.820 3.510 2.853 2.766 2.934 0.054 6 0 "[ . 1 . 2 . 3]" 1
242 1 9 ASP H 1 9 ASP HB3 2.850 2.460 3.760 3.238 3.044 3.404 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 12 TRP H 1 12 TRP HB3 3.260 2.740 3.680 3.564 3.561 3.567 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 12 TRP HB3 1 13 ALA H 3.730 3.060 4.320 4.269 4.237 4.292 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 6 TRP HD1 1 16 ARG HG2 2.550 2.260 2.800 2.808 2.758 2.846 0.046 11 0 "[ . 1 . 2 . 3]" 1
246 1 17 PRO HA 1 18 PRO HD2 2.550 2.260 2.800 2.455 2.423 2.485 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 6 TRP HZ2 1 18 PRO QG 3.880 3.070 4.700 4.321 4.281 4.346 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 5 GLN HG3 1 16 ARG QH2 3.400 3.100 3.800 3.010 2.758 3.274 0.342 30 0 "[ . 1 . 2 . 3]" 1
249 1 6 TRP HA 1 16 ARG QH2 2.600 2.100 3.200 1.986 1.926 2.151 0.174 8 0 "[ . 1 . 2 . 3]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 12.501
_Distance_constraint_stats_list.Viol_max 0.028
_Distance_constraint_stats_list.Viol_rms 0.0084
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0139
_Distance_constraint_stats_list.Viol_average_violations_only 0.0167
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 TRP 0.417 0.028 22 0 "[ . 1 . 2 . 3]"
1 16 ARG 0.417 0.028 22 0 "[ . 1 . 2 . 3]"
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 TRP HD1 1 16 ARG HE 3.190 2.700 3.590 2.723 2.672 3.146 0.028 22 0 "[ . 1 . 2 . 3]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 150.659
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0198
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0837
_Distance_constraint_stats_list.Viol_average_violations_only 0.0837
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 TRP 5.022 0.116 21 0 "[ . 1 . 2 . 3]"
1 16 ARG 5.022 0.116 21 0 "[ . 1 . 2 . 3]"
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 TRP HE1 1 16 ARG O 2.000 . 2.200 1.835 1.827 1.848 0.073 27 0 "[ . 1 . 2 . 3]" 3
2 1 6 TRP NE1 1 16 ARG C 4.000 3.750 4.350 3.648 3.634 3.662 0.116 21 0 "[ . 1 . 2 . 3]" 3
stop_
save_
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