NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532104 |
2l2w   |
17153 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l2w
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 157
_Distance_constraint_stats_list.Viol_count 250
_Distance_constraint_stats_list.Viol_total 2365.991
_Distance_constraint_stats_list.Viol_max 1.292
_Distance_constraint_stats_list.Viol_rms 0.1563
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0377
_Distance_constraint_stats_list.Viol_average_violations_only 0.4732
_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 QUA 55.205 1.292 14 20 [***********-*+******]
1 2 ILE 13.826 0.698 13 20 [************+***-***]
1 3 ALA 24.318 0.698 13 20 [************+***-***]
1 4 DHA 23.397 0.673 18 20 [***********-*****+**]
1 5 ALA 31.436 0.624 14 20 [***********-*+******]
1 6 SER 34.236 1.292 14 20 [******-******+******]
1 7 . 23.190 0.673 18 20 [*************-***+**]
1 8 THR 0.705 0.050 17 0 "[ . 1 . 2]"
1 10 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 . 2.945 0.115 15 0 "[ . 1 . 2]"
1 12 . 14.412 0.628 16 20 [*******-*******+****]
1 13 THR 12.928 0.628 16 20 [*******-*******+****]
1 14 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 DHA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 DHA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 NH2 0.000 0.000 . 0 "[ . 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 QUA HC3 1 1 QUA HC5 4.050 . 6.100 4.879 4.873 4.883 . 0 0 "[ . 1 . 2]" 1
2 1 1 QUA HC3 1 1 QUA HC8 5.250 . 6.500 5.753 5.750 5.756 . 0 0 "[ . 1 . 2]" 1
3 1 1 QUA HC5 1 1 QUA HC6 2.140 . 2.710 2.342 2.339 2.344 . 0 0 "[ . 1 . 2]" 1
4 1 1 QUA HC5 1 1 QUA HC71 5.650 . 6.500 4.163 4.159 4.166 . 0 0 "[ . 1 . 2]" 1
5 1 1 QUA HC5 1 1 QUA HC8 5.410 . 6.500 4.915 4.914 4.917 . 0 0 "[ . 1 . 2]" 1
6 1 1 QUA H13 1 1 QUA HC5 1.870 . 2.310 2.058 2.042 2.074 . 0 0 "[ . 1 . 2]" 1
7 1 1 QUA HC6 1 1 QUA HC71 2.450 . 3.200 2.473 2.471 2.475 . 0 0 "[ . 1 . 2]" 1
8 1 1 QUA HC6 1 1 QUA HC8 4.190 . 6.380 4.350 4.347 4.352 . 0 0 "[ . 1 . 2]" 1
9 1 1 QUA H13 1 1 QUA HC6 4.410 . 6.500 4.395 4.378 4.412 . 0 0 "[ . 1 . 2]" 1
10 1 1 QUA HC71 1 1 QUA HC8 2.520 . 3.320 2.586 2.580 2.595 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HA 1 2 ILE HB 2.580 . 3.410 2.528 2.507 2.565 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HA 1 2 ILE MG 2.590 . 3.430 2.227 2.201 2.249 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE HB 1 2 ILE HG13 2.750 . 3.690 2.513 2.492 2.545 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE HB 1 2 ILE MG 2.400 . 3.120 2.128 2.126 2.129 . 0 0 "[ . 1 . 2]" 1
15 1 2 ILE MD 1 2 ILE HG12 2.220 . 3.210 2.117 2.115 2.119 . 0 0 "[ . 1 . 2]" 1
16 1 2 ILE MD 1 2 ILE HG13 2.460 . 3.370 2.118 2.116 2.119 . 0 0 "[ . 1 . 2]" 1
17 1 3 ALA H 1 3 ALA HA 2.490 . 3.260 2.827 2.819 2.838 . 0 0 "[ . 1 . 2]" 1
18 1 3 ALA H 1 3 ALA MB 2.480 . 3.250 2.854 2.843 2.866 . 0 0 "[ . 1 . 2]" 1
19 1 3 ALA HA 1 3 ALA MB 2.490 . 3.270 2.125 2.122 2.127 . 0 0 "[ . 1 . 2]" 1
20 1 4 DHA H 1 4 DHA HB2 4.000 . 6.400 4.190 4.187 4.192 . 0 0 "[ . 1 . 2]" 1
21 1 4 DHA HB1 1 4 DHA HB2 1.560 . 2.200 1.866 1.865 1.867 . 0 0 "[ . 1 . 2]" 1
22 1 5 ALA H 1 5 ALA HA 2.760 . 3.710 2.937 2.933 2.939 . 0 0 "[ . 1 . 2]" 1
23 1 5 ALA H 1 5 ALA MB 2.560 . 3.380 2.575 2.560 2.587 . 0 0 "[ . 1 . 2]" 1
24 1 5 ALA HA 1 5 ALA MB 2.200 . 2.810 2.130 2.128 2.131 . 0 0 "[ . 1 . 2]" 1
25 1 6 SER H 1 6 SER HB2 3.600 . 5.220 3.778 3.769 3.786 . 0 0 "[ . 1 . 2]" 1
26 1 6 SER H 1 6 SER HB3 4.030 . 6.060 4.169 4.164 4.178 . 0 0 "[ . 1 . 2]" 1
27 1 8 THR H 1 8 THR HA 2.580 . 3.410 2.937 2.934 2.940 . 0 0 "[ . 1 . 2]" 1
28 1 8 THR H 1 8 THR HB 3.060 . 4.230 3.270 3.257 3.286 . 0 0 "[ . 1 . 2]" 1
29 1 8 THR H 1 8 THR MG 2.540 . 3.350 2.171 2.128 2.201 . 0 0 "[ . 1 . 2]" 1
30 1 8 THR HA 1 8 THR HB 2.470 . 3.230 2.441 2.430 2.450 . 0 0 "[ . 1 . 2]" 1
31 1 8 THR HA 1 8 THR MG 3.340 . 4.740 3.215 3.211 3.217 . 0 0 "[ . 1 . 2]" 1
32 1 8 THR HB 1 8 THR MG 2.210 . 2.820 2.132 2.130 2.133 . 0 0 "[ . 1 . 2]" 1
33 1 10 . HA 1 10 . HB2 2.870 . 3.900 2.317 2.313 2.322 . 0 0 "[ . 1 . 2]" 1
34 1 10 . HA 1 10 . HB3 3.370 . 4.790 3.000 2.998 3.003 . 0 0 "[ . 1 . 2]" 1
35 1 10 . HB2 1 10 . HB3 2.490 . 3.270 1.780 1.779 1.781 . 0 0 "[ . 1 . 2]" 1
36 1 11 . H 1 11 . HA 2.470 . 3.230 2.876 2.857 2.899 . 0 0 "[ . 1 . 2]" 1
37 1 11 . H 1 11 . HG1 2.530 . 3.330 2.147 2.057 2.281 . 0 0 "[ . 1 . 2]" 1
38 1 11 . HA 1 11 . HG1 3.130 . 4.350 3.175 3.116 3.263 . 0 0 "[ . 1 . 2]" 1
39 1 13 THR H 1 13 THR HA 2.720 . 3.640 2.944 2.941 2.948 . 0 0 "[ . 1 . 2]" 1
40 1 13 THR H 1 13 THR HB 3.300 . 4.660 3.726 3.718 3.745 . 0 0 "[ . 1 . 2]" 1
41 1 13 THR H 1 13 THR MG 2.660 . 3.550 2.959 2.933 3.002 . 0 0 "[ . 1 . 2]" 1
42 1 13 THR HA 1 13 THR HB 2.370 . 3.070 2.538 2.532 2.543 . 0 0 "[ . 1 . 2]" 1
43 1 13 THR HA 1 13 THR MG 2.360 . 3.060 2.303 2.297 2.314 . 0 0 "[ . 1 . 2]" 1
44 1 13 THR HB 1 13 THR MG 2.160 . 2.740 2.106 2.104 2.108 . 0 0 "[ . 1 . 2]" 1
45 1 15 . HB2 1 15 . HB3 2.250 . 2.890 1.758 1.757 1.760 . 0 0 "[ . 1 . 2]" 1
46 1 17 DHA H 1 17 DHA HB1 3.430 . 4.900 3.703 3.699 3.706 . 0 0 "[ . 1 . 2]" 1
47 1 17 DHA H 1 17 DHA HB2 3.590 . 5.200 4.194 4.192 4.198 . 0 0 "[ . 1 . 2]" 1
48 1 17 DHA HB1 1 17 DHA HB2 1.700 . 2.200 1.867 1.866 1.868 . 0 0 "[ . 1 . 2]" 1
49 1 18 DHA H 1 18 DHA HB1 3.960 . 6.500 3.703 3.696 3.706 . 0 0 "[ . 1 . 2]" 1
50 1 18 DHA H 1 18 DHA HB2 4.020 . 6.500 4.194 4.189 4.195 . 0 0 "[ . 1 . 2]" 1
51 1 18 DHA HB1 1 18 DHA HB2 1.780 . 2.200 1.867 1.866 1.869 . 0 0 "[ . 1 . 2]" 1
52 1 19 NH2 HN1 1 19 NH2 HN2 1.680 . 2.200 1.707 1.706 1.708 . 0 0 "[ . 1 . 2]" 1
53 1 1 QUA HC6 1 2 ILE HA 4.500 . 6.500 4.428 4.408 4.446 . 0 0 "[ . 1 . 2]" 1
54 1 1 QUA HC71 1 2 ILE HA 2.480 . 3.250 2.289 2.268 2.311 . 0 0 "[ . 1 . 2]" 1
55 1 1 QUA HC71 1 2 ILE MG 3.040 . 4.200 2.569 2.509 2.650 . 0 0 "[ . 1 . 2]" 1
56 1 1 QUA HC8 1 2 ILE HA 2.170 . 2.760 2.297 2.249 2.363 . 0 0 "[ . 1 . 2]" 1
57 1 1 QUA HC8 1 2 ILE HB 4.780 . 6.500 4.654 4.616 4.710 . 0 0 "[ . 1 . 2]" 1
58 1 1 QUA HC8 1 2 ILE HG12 3.760 . 5.520 5.120 5.072 5.171 . 0 0 "[ . 1 . 2]" 1
59 1 2 ILE HA 1 3 ALA H 3.140 . 4.370 3.350 3.311 3.387 . 0 0 "[ . 1 . 2]" 1
60 1 2 ILE HA 1 3 ALA HA 4.460 . 6.500 4.546 4.533 4.558 . 0 0 "[ . 1 . 2]" 1
61 1 2 ILE HA 1 3 ALA MB 2.700 . 3.610 4.301 4.295 4.308 0.698 13 20 [************+***-***] 1
62 1 2 ILE HB 1 3 ALA H 3.230 . 4.530 4.043 3.924 4.133 . 0 0 "[ . 1 . 2]" 1
63 1 2 ILE HB 1 3 ALA MB 3.090 . 4.280 3.575 3.467 3.639 . 0 0 "[ . 1 . 2]" 1
64 1 2 ILE HG13 1 3 ALA H 2.980 . 4.090 2.799 2.611 2.971 . 0 0 "[ . 1 . 2]" 1
65 1 3 ALA H 1 4 DHA HB1 3.240 . 4.820 4.366 4.273 4.447 . 0 0 "[ . 1 . 2]" 1
66 1 3 ALA HA 1 4 DHA H 2.130 . 2.700 2.110 2.099 2.122 . 0 0 "[ . 1 . 2]" 1
67 1 3 ALA MB 1 4 DHA H 2.720 . 3.640 3.093 3.008 3.172 . 0 0 "[ . 1 . 2]" 1
68 1 3 ALA MB 1 4 DHA HB2 4.710 . 6.500 5.570 5.537 5.601 . 0 0 "[ . 1 . 2]" 1
69 1 4 DHA H 1 5 ALA HA 4.010 . 6.500 4.522 4.505 4.543 . 0 0 "[ . 1 . 2]" 1
70 1 4 DHA H 1 5 ALA MB 2.830 . 4.230 4.740 4.728 4.750 0.520 11 19 [*********1+-********] 1
71 1 4 DHA HB1 1 5 ALA H 3.780 . 5.570 3.479 3.469 3.486 . 0 0 "[ . 1 . 2]" 1
72 1 4 DHA HB2 1 5 ALA H 1.790 . 2.200 1.773 1.762 1.784 . 0 0 "[ . 1 . 2]" 1
73 1 4 DHA HB2 1 5 ALA HA 5.260 . 6.500 4.462 4.453 4.474 . 0 0 "[ . 1 . 2]" 1
74 1 4 DHA HB2 1 5 ALA MB 4.270 . 6.500 3.966 3.949 3.977 . 0 0 "[ . 1 . 2]" 1
75 1 5 ALA H 1 6 SER H 3.530 . 5.710 4.168 4.144 4.193 . 0 0 "[ . 1 . 2]" 1
76 1 5 ALA HA 1 6 SER H 2.050 . 2.570 2.156 2.149 2.163 . 0 0 "[ . 1 . 2]" 1
77 1 5 ALA MB 1 6 SER H 3.380 . 4.810 3.238 3.204 3.271 . 0 0 "[ . 1 . 2]" 1
78 1 6 SER HB2 1 7 . HB 3.230 . 5.060 5.096 5.083 5.105 0.045 13 0 "[ . 1 . 2]" 1
79 1 6 SER HB3 1 7 . HB 3.190 . 4.970 5.434 5.416 5.441 0.471 19 0 "[ . 1 . 2]" 1
80 1 7 . HB 1 8 THR H 3.840 . 6.420 4.543 4.537 4.548 . 0 0 "[ . 1 . 2]" 1
81 1 7 . HB 1 8 THR HA 4.620 . 6.500 5.095 5.077 5.111 . 0 0 "[ . 1 . 2]" 1
82 1 7 . HB 1 8 THR MG 5.820 . 6.500 5.573 5.540 5.605 . 0 0 "[ . 1 . 2]" 1
83 1 10 . HA 1 11 . H 2.820 . 3.810 2.955 2.885 3.051 . 0 0 "[ . 1 . 2]" 1
84 1 10 . HA 1 11 . HA 4.890 . 6.500 4.230 4.201 4.280 . 0 0 "[ . 1 . 2]" 1
85 1 10 . HA 1 11 . HG1 3.940 . 5.880 3.875 3.782 3.953 . 0 0 "[ . 1 . 2]" 1
86 1 10 . HB2 1 11 . H 3.870 . 5.740 4.630 4.621 4.636 . 0 0 "[ . 1 . 2]" 1
87 1 10 . HB2 1 11 . HA 3.440 . 5.510 5.144 5.116 5.175 . 0 0 "[ . 1 . 2]" 1
88 1 11 . HA 1 12 . HB 3.230 . 5.060 5.172 5.167 5.175 0.115 15 0 "[ . 1 . 2]" 1
89 1 12 . HB 1 13 THR H 4.410 . 6.500 4.558 4.554 4.565 . 0 0 "[ . 1 . 2]" 1
90 1 12 . HB 1 13 THR HA 4.530 . 6.500 4.974 4.961 4.993 . 0 0 "[ . 1 . 2]" 1
91 1 12 . HB 1 13 THR MG 3.090 . 4.280 4.889 4.854 4.908 0.628 16 20 [*******-*******+****] 1
92 1 13 THR HA 1 14 . HB 4.180 . 6.500 5.463 5.461 5.465 . 0 0 "[ . 1 . 2]" 1
93 1 16 . HB 1 17 DHA H 4.390 . 6.500 4.505 4.502 4.510 . 0 0 "[ . 1 . 2]" 1
94 1 16 . HB 1 17 DHA HB1 4.660 . 6.500 4.973 4.955 4.986 . 0 0 "[ . 1 . 2]" 1
95 1 17 DHA H 1 18 DHA H 4.280 . 6.500 4.355 4.352 4.360 . 0 0 "[ . 1 . 2]" 1
96 1 17 DHA H 1 18 DHA HB1 4.360 . 6.500 4.361 4.343 4.384 . 0 0 "[ . 1 . 2]" 1
97 1 17 DHA HB1 1 18 DHA H 4.380 . 6.500 3.440 3.429 3.447 . 0 0 "[ . 1 . 2]" 1
98 1 17 DHA HB2 1 18 DHA H 1.990 . 2.480 1.735 1.724 1.743 . 0 0 "[ . 1 . 2]" 1
99 1 18 DHA HB2 1 19 NH2 HN1 3.730 . 5.470 3.384 3.381 3.390 . 0 0 "[ . 1 . 2]" 1
100 1 18 DHA HB2 1 19 NH2 HN2 2.440 . 3.180 1.774 1.769 1.780 . 0 0 "[ . 1 . 2]" 1
101 1 1 QUA HC3 1 13 THR MG 5.030 . 6.500 5.204 5.180 5.228 . 0 0 "[ . 1 . 2]" 1
102 1 1 QUA HC8 1 13 THR MG 4.170 . 6.500 4.932 4.903 4.966 . 0 0 "[ . 1 . 2]" 1
103 1 6 SER H 1 14 . HB 4.240 . 6.500 4.811 4.800 4.822 . 0 0 "[ . 1 . 2]" 1
104 1 6 SER HB2 1 14 . HB 6.500 . 6.500 6.111 6.090 6.125 . 0 0 "[ . 1 . 2]" 1
105 1 6 SER HB3 1 14 . HB 4.520 . 6.500 4.993 4.971 5.013 . 0 0 "[ . 1 . 2]" 1
106 1 6 SER H 1 15 . HB2 3.350 . 4.750 3.320 3.288 3.357 . 0 0 "[ . 1 . 2]" 1
107 1 6 SER H 1 15 . HB3 5.170 . 6.500 4.523 4.507 4.547 . 0 0 "[ . 1 . 2]" 1
108 1 6 SER HB2 1 15 . HB2 2.680 . 3.580 2.316 2.311 2.322 . 0 0 "[ . 1 . 2]" 1
109 1 6 SER HB2 1 15 . HB3 2.960 . 4.060 2.571 2.563 2.579 . 0 0 "[ . 1 . 2]" 1
110 1 6 SER HB3 1 15 . HB2 3.380 . 4.810 2.990 2.986 2.992 . 0 0 "[ . 1 . 2]" 1
111 1 6 SER HB3 1 15 . HB3 2.590 . 3.430 2.320 2.315 2.325 . 0 0 "[ . 1 . 2]" 1
112 1 1 QUA HC3 1 4 DHA H 3.970 . 6.330 5.118 5.036 5.170 . 0 0 "[ . 1 . 2]" 1
113 1 1 QUA HC3 1 4 DHA HB1 3.510 . 5.050 3.984 3.853 4.065 . 0 0 "[ . 1 . 2]" 1
114 1 1 QUA HC3 1 4 DHA HB2 3.100 . 4.550 3.736 3.575 3.851 . 0 0 "[ . 1 . 2]" 1
115 1 1 QUA HC3 1 5 ALA HA 3.090 . 4.760 5.291 5.205 5.384 0.624 14 14 "[* **** **1*- +.** **]" 1
116 1 1 QUA HC3 1 5 ALA MB 3.340 . 5.290 5.821 5.726 5.905 0.615 3 14 "[* +*** * *-* *.** **]" 1
117 1 1 QUA HC3 1 6 SER H 2.690 . 3.960 5.172 5.097 5.252 1.292 14 20 [******-******+******] 1
118 1 1 QUA HC3 1 7 . HB 3.230 . 4.530 3.372 3.321 3.424 . 0 0 "[ . 1 . 2]" 1
119 1 1 QUA HC3 1 8 THR HA 5.010 . 6.500 4.820 4.720 4.909 . 0 0 "[ . 1 . 2]" 1
120 1 1 QUA HC3 1 8 THR MG 3.860 . 5.720 3.767 3.686 3.816 . 0 0 "[ . 1 . 2]" 1
121 1 1 QUA HC5 1 8 THR HA 5.090 . 6.500 5.322 5.285 5.333 . 0 0 "[ . 1 . 2]" 1
122 1 1 QUA HC6 1 3 ALA H 5.100 . 6.500 4.740 4.686 4.802 . 0 0 "[ . 1 . 2]" 1
123 1 1 QUA HC8 1 3 ALA H 3.110 . 4.320 3.233 3.136 3.317 . 0 0 "[ . 1 . 2]" 1
124 1 1 QUA HC8 1 3 ALA MB 2.880 . 4.330 4.817 4.805 4.829 0.499 4 0 "[ . 1 . 2]" 1
125 1 1 QUA H13 1 7 . HB 4.170 . 6.340 4.504 4.412 4.630 . 0 0 "[ . 1 . 2]" 1
126 1 1 QUA H13 1 8 THR HA 4.460 . 6.500 4.506 4.408 4.623 . 0 0 "[ . 1 . 2]" 1
127 1 3 ALA HA 1 13 THR MG 2.950 . 4.040 3.398 3.237 3.542 . 0 0 "[ . 1 . 2]" 1
128 1 3 ALA MB 1 13 THR HB 4.890 . 6.500 6.510 6.349 6.675 0.175 10 0 "[ . 1 . 2]" 1
129 1 3 ALA MB 1 13 THR MG 3.320 . 4.700 4.407 4.229 4.586 . 0 0 "[ . 1 . 2]" 1
130 1 4 DHA H 1 13 THR HB 3.570 . 5.160 4.150 4.032 4.243 . 0 0 "[ . 1 . 2]" 1
131 1 4 DHA H 1 13 THR MG 2.480 . 3.250 2.536 2.421 2.623 . 0 0 "[ . 1 . 2]" 1
132 1 4 DHA HB1 1 7 . HB 3.320 . 5.530 6.190 6.182 6.203 0.673 18 20 [*************-***+**] 1
133 1 5 ALA H 1 13 THR HB 4.460 . 6.500 4.384 4.330 4.418 . 0 0 "[ . 1 . 2]" 1
134 1 5 ALA HA 1 13 THR HA 4.320 . 6.500 4.327 4.295 4.385 . 0 0 "[ . 1 . 2]" 1
135 1 5 ALA HA 1 13 THR HB 2.270 . 2.910 2.264 2.202 2.330 . 0 0 "[ . 1 . 2]" 1
136 1 5 ALA HA 1 13 THR MG 3.410 . 4.870 3.152 3.103 3.208 . 0 0 "[ . 1 . 2]" 1
137 1 5 ALA HA 1 15 . HB2 4.890 . 6.500 4.283 4.263 4.319 . 0 0 "[ . 1 . 2]" 1
138 1 5 ALA MB 1 13 THR HA 4.490 . 6.500 5.382 5.331 5.449 . 0 0 "[ . 1 . 2]" 1
139 1 5 ALA MB 1 13 THR HB 4.090 . 6.180 3.928 3.872 3.989 . 0 0 "[ . 1 . 2]" 1
140 1 5 ALA MB 1 15 . HB2 3.700 . 5.420 3.167 3.136 3.195 . 0 0 "[ . 1 . 2]" 1
141 1 6 SER H 1 13 THR HA 3.600 . 5.220 3.955 3.936 3.978 . 0 0 "[ . 1 . 2]" 1
142 1 6 SER H 1 13 THR HB 2.440 . 3.190 2.556 2.542 2.576 . 0 0 "[ . 1 . 2]" 1
143 1 6 SER H 1 13 THR MG 4.250 . 6.500 4.027 4.015 4.038 . 0 0 "[ . 1 . 2]" 1
144 1 8 THR H 1 14 . HB 2.580 . 3.410 3.050 3.006 3.088 . 0 0 "[ . 1 . 2]" 1
145 1 8 THR HA 1 14 . HB 5.260 . 6.500 5.474 5.411 5.494 . 0 0 "[ . 1 . 2]" 1
146 1 8 THR HB 1 13 THR H 5.090 . 6.500 4.854 4.740 4.967 . 0 0 "[ . 1 . 2]" 1
147 1 8 THR HB 1 14 . HB 6.220 . 6.500 6.116 6.077 6.154 . 0 0 "[ . 1 . 2]" 1
148 1 8 THR MG 1 10 . HA 4.150 . 6.300 4.811 4.694 4.949 . 0 0 "[ . 1 . 2]" 1
149 1 8 THR MG 1 11 . H 2.190 . 2.790 2.825 2.778 2.840 0.050 17 0 "[ . 1 . 2]" 1
150 1 8 THR MG 1 11 . HA 4.780 . 6.500 4.711 4.681 4.750 . 0 0 "[ . 1 . 2]" 1
151 1 8 THR MG 1 12 . HB 5.300 . 6.500 5.604 5.523 5.675 . 0 0 "[ . 1 . 2]" 1
152 1 8 THR MG 1 13 THR H 2.570 . 3.390 2.349 2.254 2.451 . 0 0 "[ . 1 . 2]" 1
153 1 8 THR MG 1 13 THR HA 3.820 . 6.000 4.292 4.204 4.396 . 0 0 "[ . 1 . 2]" 1
154 1 8 THR MG 1 14 . HB 3.750 . 5.510 3.888 3.827 3.924 . 0 0 "[ . 1 . 2]" 1
155 1 11 . H 1 13 THR H 3.950 . 6.500 4.651 4.543 4.733 . 0 0 "[ . 1 . 2]" 1
156 1 15 . HB2 1 17 DHA H 4.290 . 6.500 3.847 3.803 3.893 . 0 0 "[ . 1 . 2]" 1
157 1 15 . HB3 1 17 DHA H 3.750 . 5.500 3.648 3.595 3.705 . 0 0 "[ . 1 . 2]" 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 21
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 502.601
_Distance_constraint_stats_list.Viol_max 0.679
_Distance_constraint_stats_list.Viol_rms 0.1849
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0598
_Distance_constraint_stats_list.Viol_average_violations_only 0.6283
_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 1 QUA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 25.130 0.679 6 20 [*****+*-************]
1 3 ALA 25.130 0.679 6 20 [*****+*-************]
1 4 DHA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 25.130 0.679 6 20 [*****+*-************]
1 11 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 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 QUA HC3 1 1 QUA HC6 4.450 . 6.500 4.665 4.654 4.672 . 0 0 "[ . 1 . 2]" 2
2 1 1 QUA HC6 1 3 ALA HA 5.610 . 6.500 5.189 5.088 5.309 . 0 0 "[ . 1 . 2]" 2
3 1 1 QUA HC8 1 2 ILE MD 3.720 . 5.450 3.359 3.297 3.443 . 0 0 "[ . 1 . 2]" 2
4 1 1 QUA HC8 1 3 ALA HA 3.870 . 5.740 3.894 3.817 3.976 . 0 0 "[ . 1 . 2]" 2
5 1 1 QUA HC5 1 2 ILE MG 4.110 . 6.500 4.711 4.660 4.761 . 0 0 "[ . 1 . 2]" 2
6 1 1 QUA HC8 1 2 ILE MG 3.380 . 4.810 3.381 3.316 3.469 . 0 0 "[ . 1 . 2]" 2
7 1 2 ILE MD 1 3 ALA H 2.410 . 3.130 3.760 3.703 3.809 0.679 6 20 [*****+*-************] 2
8 1 1 QUA HC6 1 3 ALA MB 4.530 . 6.500 5.846 5.781 5.897 . 0 0 "[ . 1 . 2]" 2
9 1 4 DHA HB1 1 5 ALA HA 4.490 . 6.500 4.206 4.179 4.254 . 0 0 "[ . 1 . 2]" 2
10 1 1 QUA H13 1 1 QUA HC3 2.980 . 4.090 3.283 3.216 3.325 . 0 0 "[ . 1 . 2]" 2
11 1 4 DHA HB1 1 5 ALA MB 4.160 . 6.330 4.728 4.705 4.756 . 0 0 "[ . 1 . 2]" 2
12 1 1 QUA H13 1 7 . HB 5.250 . 6.500 4.286 4.219 4.373 . 0 0 "[ . 1 . 2]" 2
13 1 1 QUA HC71 1 2 ILE MG 3.240 . 5.070 2.563 2.503 2.642 . 0 0 "[ . 1 . 2]" 2
14 1 2 ILE MG 1 3 ALA H 2.520 . 3.480 4.106 4.068 4.133 0.653 6 20 [*****+************-*] 2
15 1 3 ALA HA 1 8 THR MG 3.560 . 5.140 3.872 3.727 4.015 . 0 0 "[ . 1 . 2]" 2
16 1 1 QUA HC6 1 2 ILE MG 3.530 . 5.090 3.294 3.240 3.357 . 0 0 "[ . 1 . 2]" 2
17 1 1 QUA HC6 1 11 . HG1 5.530 . 6.500 5.311 5.194 5.451 . 0 0 "[ . 1 . 2]" 2
18 1 2 ILE HA 1 3 ALA HA 4.170 . 6.350 4.394 4.325 4.448 . 0 0 "[ . 1 . 2]" 2
19 1 4 DHA H 1 4 DHA HB1 3.490 . 5.010 3.674 3.668 3.680 . 0 0 "[ . 1 . 2]" 2
20 1 1 QUA HC6 1 2 ILE MG 3.520 . 5.070 3.312 3.255 3.380 . 0 0 "[ . 1 . 2]" 2
21 1 1 QUA HC6 1 2 ILE MD 3.840 . 6.420 3.266 3.214 3.326 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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