NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424146 |
2fqc   |
6951 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2fqc
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 175
_Distance_constraint_stats_list.Viol_count 464
_Distance_constraint_stats_list.Viol_total 725.561
_Distance_constraint_stats_list.Viol_max 0.236
_Distance_constraint_stats_list.Viol_rms 0.0331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0782
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 PHE 0.036 0.029 18 0 "[ . 1 . 2]"
1 2 PRO 0.330 0.071 8 0 "[ . 1 . 2]"
1 3 ARG 0.783 0.071 8 0 "[ . 1 . 2]"
1 4 PRO 0.608 0.064 16 0 "[ . 1 . 2]"
1 5 ARG 0.076 0.076 8 0 "[ . 1 . 2]"
1 6 ILE 4.806 0.236 4 0 "[ . 1 . 2]"
1 7 CYS 3.070 0.139 18 0 "[ . 1 . 2]"
1 8 ASN 8.323 0.236 4 0 "[ . 1 . 2]"
1 9 LEU 4.169 0.216 15 0 "[ . 1 . 2]"
1 10 ALA 3.366 0.126 14 0 "[ . 1 . 2]"
1 11 CYS 4.735 0.189 3 0 "[ . 1 . 2]"
1 12 ARG 1.222 0.061 14 0 "[ . 1 . 2]"
1 13 ALA 2.953 0.204 1 0 "[ . 1 . 2]"
1 14 GLY 8.154 0.204 1 0 "[ . 1 . 2]"
1 15 ILE 6.578 0.213 19 0 "[ . 1 . 2]"
1 16 GLY 8.088 0.213 19 0 "[ . 1 . 2]"
1 17 HIS 1.800 0.097 5 0 "[ . 1 . 2]"
1 18 LYS 0.946 0.127 19 0 "[ . 1 . 2]"
1 19 TYR 1.592 0.097 5 0 "[ . 1 . 2]"
1 20 PRO 0.004 0.004 17 0 "[ . 1 . 2]"
1 21 PHE 0.010 0.007 1 0 "[ . 1 . 2]"
1 22 CYS 0.335 0.063 14 0 "[ . 1 . 2]"
1 23 HIS 2.096 0.177 1 0 "[ . 1 . 2]"
1 24 CYS 4.775 0.229 1 0 "[ . 1 . 2]"
1 25 ARG 3.702 0.229 1 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 PHE HA 1 2 PRO QD 2.595 . 3.390 1.976 1.771 2.190 0.029 18 0 "[ . 1 . 2]" 1
2 1 1 PHE QD 1 2 PRO QD 5.150 . 8.500 3.020 2.139 3.920 . 0 0 "[ . 1 . 2]" 1
3 1 2 PRO HA 1 3 ARG H 2.115 . 2.430 2.225 2.161 2.494 0.064 18 0 "[ . 1 . 2]" 1
4 1 2 PRO QB 1 3 ARG H 2.945 . 4.090 3.129 2.275 3.923 . 0 0 "[ . 1 . 2]" 1
5 1 2 PRO QG 1 3 ARG HA 3.870 . 5.940 5.169 4.317 6.011 0.071 8 0 "[ . 1 . 2]" 1
6 1 3 ARG H 1 4 PRO HD2 3.465 . 5.130 5.035 4.667 5.193 0.063 6 0 "[ . 1 . 2]" 1
7 1 3 ARG H 1 4 PRO HD3 3.465 . 5.130 4.520 4.035 5.029 . 0 0 "[ . 1 . 2]" 1
8 1 3 ARG H 1 4 PRO QD 3.395 . 4.990 4.190 3.879 4.368 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG HA 1 4 PRO HD2 2.350 . 2.900 2.520 2.167 2.789 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG HA 1 4 PRO HD3 2.350 . 2.900 2.025 1.826 2.671 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG HA 1 4 PRO QD 2.230 . 2.660 1.902 1.797 2.187 0.003 6 0 "[ . 1 . 2]" 1
12 1 3 ARG HB2 1 4 PRO HD2 3.325 . 4.850 3.500 1.804 4.855 0.005 1 0 "[ . 1 . 2]" 1
13 1 3 ARG HB2 1 4 PRO HD3 3.325 . 4.850 4.116 3.139 4.904 0.054 19 0 "[ . 1 . 2]" 1
14 1 3 ARG HB3 1 4 PRO HD2 3.325 . 4.850 3.481 2.337 4.737 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG HB3 1 4 PRO HD3 3.325 . 4.850 4.089 3.429 4.729 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG QB 1 4 PRO QD 2.830 . 3.860 2.671 1.788 3.578 0.012 7 0 "[ . 1 . 2]" 1
17 1 3 ARG QG 1 4 PRO HD2 4.090 . 6.380 3.745 2.147 4.539 . 0 0 "[ . 1 . 2]" 1
18 1 3 ARG QG 1 4 PRO HD3 4.090 . 6.380 4.240 3.048 4.868 . 0 0 "[ . 1 . 2]" 1
19 1 4 PRO HA 1 5 ARG H 2.160 . 2.520 2.191 2.121 2.393 . 0 0 "[ . 1 . 2]" 1
20 1 4 PRO HA 1 6 ILE H 2.920 . 4.040 3.828 3.497 4.104 0.064 16 0 "[ . 1 . 2]" 1
21 1 4 PRO QB 1 6 ILE H 3.870 . 5.940 2.661 2.219 2.940 . 0 0 "[ . 1 . 2]" 1
22 1 4 PRO QB 1 6 ILE MG 4.570 . 7.340 4.178 2.370 4.568 . 0 0 "[ . 1 . 2]" 1
23 1 4 PRO QB 1 21 PHE QE 5.150 . 8.500 4.632 3.469 6.147 . 0 0 "[ . 1 . 2]" 1
24 1 4 PRO QG 1 5 ARG H 3.560 . 5.320 4.635 4.184 4.813 . 0 0 "[ . 1 . 2]" 1
25 1 4 PRO QG 1 6 ILE H 3.870 . 5.940 4.540 3.377 4.938 . 0 0 "[ . 1 . 2]" 1
26 1 4 PRO QG 1 6 ILE MG 4.045 . 6.290 5.171 3.603 5.852 . 0 0 "[ . 1 . 2]" 1
27 1 4 PRO QG 1 7 CYS H 4.090 . 6.380 4.306 3.074 6.390 0.010 4 0 "[ . 1 . 2]" 1
28 1 4 PRO QG 1 21 PHE QD 4.640 . 7.480 3.631 2.539 6.337 . 0 0 "[ . 1 . 2]" 1
29 1 4 PRO QG 1 21 PHE QE 4.620 . 7.440 4.912 3.375 6.829 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 6 ILE H 2.470 . 3.140 2.695 2.497 3.216 0.076 8 0 "[ . 1 . 2]" 1
31 1 5 ARG QG 1 6 ILE H 4.090 . 6.380 3.803 2.241 4.834 . 0 0 "[ . 1 . 2]" 1
32 1 6 ILE H 1 7 CYS H 2.455 . 3.110 2.613 2.451 2.805 . 0 0 "[ . 1 . 2]" 1
33 1 6 ILE HA 1 7 CYS H 0.000 . 3.500 3.489 3.338 3.519 0.019 16 0 "[ . 1 . 2]" 1
34 1 6 ILE HA 1 8 ASN H 2.765 . 3.730 3.807 3.514 3.964 0.234 5 0 "[ . 1 . 2]" 1
35 1 6 ILE HA 1 8 ASN QD 4.085 . 6.370 5.429 4.480 6.370 0.000 7 0 "[ . 1 . 2]" 1
36 1 6 ILE HA 1 9 LEU H 3.015 . 4.230 3.446 3.270 3.594 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE HA 1 9 LEU QD 4.950 . 8.100 2.635 2.104 4.298 . 0 0 "[ . 1 . 2]" 1
38 1 6 ILE HA 1 10 ALA H 3.110 . 4.420 4.321 3.994 4.483 0.063 19 0 "[ . 1 . 2]" 1
39 1 6 ILE HB 1 7 CYS H 2.640 . 3.480 2.772 2.559 3.498 0.018 8 0 "[ . 1 . 2]" 1
40 1 6 ILE HB 1 8 ASN H 3.280 . 4.760 4.885 4.758 4.996 0.236 4 0 "[ . 1 . 2]" 1
41 1 6 ILE HB 1 21 PHE QE 4.710 . 7.620 3.047 2.049 3.748 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE MG 1 7 CYS H 3.250 . 4.700 3.742 3.499 4.117 . 0 0 "[ . 1 . 2]" 1
43 1 6 ILE MG 1 7 CYS HA 3.700 . 5.600 3.938 3.545 5.392 . 0 0 "[ . 1 . 2]" 1
44 1 6 ILE MG 1 8 ASN H 4.165 . 6.530 4.689 4.465 5.129 . 0 0 "[ . 1 . 2]" 1
45 1 6 ILE MG 1 19 TYR QB 4.600 . 7.400 4.227 3.850 6.102 . 0 0 "[ . 1 . 2]" 1
46 1 6 ILE MG 1 19 TYR QD 5.235 . 8.670 2.601 2.186 4.814 . 0 0 "[ . 1 . 2]" 1
47 1 6 ILE MG 1 19 TYR QE 5.230 . 8.660 2.336 1.798 4.392 0.002 19 0 "[ . 1 . 2]" 1
48 1 6 ILE MG 1 21 PHE QD 5.225 . 8.650 4.166 3.380 5.324 . 0 0 "[ . 1 . 2]" 1
49 1 6 ILE MG 1 21 PHE QE 4.310 . 6.820 2.400 1.822 4.285 . 0 0 "[ . 1 . 2]" 1
50 1 6 ILE QG 1 7 CYS H 4.090 . 6.380 3.786 2.109 3.940 . 0 0 "[ . 1 . 2]" 1
51 1 6 ILE MD 1 19 TYR QD 5.235 . 8.670 4.460 3.581 5.475 . 0 0 "[ . 1 . 2]" 1
52 1 6 ILE MD 1 19 TYR QE 5.155 . 8.510 4.093 3.438 4.649 . 0 0 "[ . 1 . 2]" 1
53 1 6 ILE MD 1 21 PHE QE 4.790 . 7.780 3.388 2.366 5.093 . 0 0 "[ . 1 . 2]" 1
54 1 7 CYS H 1 8 ASN H 2.425 . 3.050 2.685 2.572 2.768 . 0 0 "[ . 1 . 2]" 1
55 1 7 CYS HA 1 8 ASN H 2.720 . 3.640 3.461 3.431 3.473 . 0 0 "[ . 1 . 2]" 1
56 1 7 CYS HA 1 9 LEU H 3.215 . 4.630 4.496 4.270 4.640 0.010 12 0 "[ . 1 . 2]" 1
57 1 7 CYS HA 1 10 ALA H 2.580 . 3.360 3.256 3.096 3.366 0.006 1 0 "[ . 1 . 2]" 1
58 1 7 CYS HA 1 10 ALA MB 2.895 . 3.990 1.963 1.816 2.186 . 0 0 "[ . 1 . 2]" 1
59 1 7 CYS HA 1 11 CYS H 2.830 . 3.860 3.868 3.686 3.954 0.094 7 0 "[ . 1 . 2]" 1
60 1 7 CYS HA 1 22 CYS QB 3.560 . 5.320 2.169 2.021 2.273 . 0 0 "[ . 1 . 2]" 1
61 1 7 CYS HB3 1 8 ASN H 2.735 . 3.670 3.781 3.737 3.809 0.139 18 0 "[ . 1 . 2]" 1
62 1 7 CYS HB3 1 22 CYS HA 3.045 . 4.290 4.037 3.599 4.319 0.029 15 0 "[ . 1 . 2]" 1
63 1 8 ASN H 1 9 LEU H 2.410 . 3.020 2.726 2.532 2.851 . 0 0 "[ . 1 . 2]" 1
64 1 8 ASN HA 1 10 ALA H 3.310 . 4.820 4.385 4.227 4.598 . 0 0 "[ . 1 . 2]" 1
65 1 8 ASN HA 1 11 CYS H 2.935 . 4.070 3.761 3.520 3.938 . 0 0 "[ . 1 . 2]" 1
66 1 8 ASN HA 1 11 CYS QB 3.145 . 4.490 3.581 3.011 3.893 . 0 0 "[ . 1 . 2]" 1
67 1 8 ASN HA 1 12 ARG H 3.200 . 4.600 4.464 4.180 4.661 0.061 14 0 "[ . 1 . 2]" 1
68 1 8 ASN HB2 1 9 LEU H 2.625 . 3.450 2.951 2.406 3.666 0.216 15 0 "[ . 1 . 2]" 1
69 1 8 ASN HB3 1 9 LEU H 2.625 . 3.450 3.076 2.189 3.621 0.171 4 0 "[ . 1 . 2]" 1
70 1 9 LEU H 1 10 ALA H 2.255 . 2.710 2.462 2.387 2.618 . 0 0 "[ . 1 . 2]" 1
71 1 9 LEU HA 1 10 ALA H 2.595 . 3.390 3.471 3.452 3.497 0.107 2 0 "[ . 1 . 2]" 1
72 1 9 LEU HA 1 12 ARG H 2.815 . 3.830 3.421 3.200 3.686 . 0 0 "[ . 1 . 2]" 1
73 1 9 LEU QB 1 10 ALA H 3.005 . 4.210 3.095 2.486 3.566 . 0 0 "[ . 1 . 2]" 1
74 1 9 LEU HG 1 10 ALA H 2.580 . 3.360 2.891 2.382 3.486 0.126 14 0 "[ . 1 . 2]" 1
75 1 10 ALA H 1 11 CYS H 2.485 . 3.170 2.810 2.719 2.931 . 0 0 "[ . 1 . 2]" 1
76 1 10 ALA H 1 22 CYS HB2 3.650 . 5.500 5.463 5.135 5.563 0.063 14 0 "[ . 1 . 2]" 1
77 1 10 ALA H 1 22 CYS HB3 3.650 . 5.500 4.828 4.729 4.968 . 0 0 "[ . 1 . 2]" 1
78 1 10 ALA HA 1 13 ALA H 2.795 . 3.790 3.747 3.604 3.803 0.013 18 0 "[ . 1 . 2]" 1
79 1 10 ALA HA 1 13 ALA MB 3.235 . 4.670 3.446 3.103 3.821 . 0 0 "[ . 1 . 2]" 1
80 1 10 ALA HA 1 15 ILE MG 4.040 . 6.280 4.202 4.008 4.296 . 0 0 "[ . 1 . 2]" 1
81 1 10 ALA HA 1 15 ILE HG12 2.845 . 3.890 2.359 2.043 3.545 . 0 0 "[ . 1 . 2]" 1
82 1 10 ALA HA 1 15 ILE HG13 2.845 . 3.890 2.070 1.838 3.894 0.004 19 0 "[ . 1 . 2]" 1
83 1 10 ALA HA 1 15 ILE QG 2.745 . 3.690 1.926 1.741 3.288 0.059 17 0 "[ . 1 . 2]" 1
84 1 10 ALA HA 1 15 ILE MD 3.590 . 5.380 2.669 2.082 4.821 . 0 0 "[ . 1 . 2]" 1
85 1 10 ALA MB 1 11 CYS H 3.095 . 4.390 2.541 2.438 2.640 . 0 0 "[ . 1 . 2]" 1
86 1 10 ALA MB 1 16 GLY H 4.085 . 6.370 3.730 3.561 4.150 . 0 0 "[ . 1 . 2]" 1
87 1 10 ALA MB 1 16 GLY QA 3.890 . 5.980 2.387 2.128 2.963 . 0 0 "[ . 1 . 2]" 1
88 1 10 ALA MB 1 19 TYR QB 4.355 . 6.910 2.831 2.637 2.933 . 0 0 "[ . 1 . 2]" 1
89 1 10 ALA MB 1 19 TYR QD 4.210 . 6.620 3.114 2.248 3.608 . 0 0 "[ . 1 . 2]" 1
90 1 10 ALA MB 1 19 TYR QE 4.580 . 7.360 3.920 3.244 4.455 . 0 0 "[ . 1 . 2]" 1
91 1 11 CYS H 1 12 ARG H 2.395 . 2.990 2.642 2.506 2.748 . 0 0 "[ . 1 . 2]" 1
92 1 11 CYS HA 1 12 ARG H 2.675 . 3.550 3.538 3.508 3.565 0.015 17 0 "[ . 1 . 2]" 1
93 1 11 CYS HA 1 14 GLY H 2.890 . 3.980 3.544 3.458 3.756 . 0 0 "[ . 1 . 2]" 1
94 1 11 CYS HA 1 15 ILE H 3.060 . 4.320 4.302 4.054 4.388 0.068 15 0 "[ . 1 . 2]" 1
95 1 11 CYS HA 1 16 GLY H 2.720 . 3.640 3.763 3.719 3.829 0.189 3 0 "[ . 1 . 2]" 1
96 1 11 CYS HB2 1 12 ARG H 2.765 . 3.730 2.522 2.424 2.638 . 0 0 "[ . 1 . 2]" 1
97 1 11 CYS HB2 1 25 ARG H 3.650 . 5.500 5.551 5.514 5.610 0.110 19 0 "[ . 1 . 2]" 1
98 1 11 CYS HB3 1 12 ARG H 2.765 . 3.730 3.677 3.468 3.789 0.059 19 0 "[ . 1 . 2]" 1
99 1 11 CYS HB3 1 25 ARG H 3.650 . 5.500 4.104 3.992 4.210 . 0 0 "[ . 1 . 2]" 1
100 1 11 CYS QB 1 12 ARG H 2.590 . 3.380 2.480 2.387 2.588 . 0 0 "[ . 1 . 2]" 1
101 1 12 ARG H 1 13 ALA H 2.365 . 2.930 2.794 2.695 2.840 . 0 0 "[ . 1 . 2]" 1
102 1 12 ARG HA 1 13 ALA H 0.000 . 3.500 3.547 3.525 3.557 0.057 19 0 "[ . 1 . 2]" 1
103 1 12 ARG QB 1 13 ALA H 3.005 . 4.210 2.596 2.385 3.522 . 0 0 "[ . 1 . 2]" 1
104 1 12 ARG QG 1 13 ALA H 4.090 . 6.380 3.518 2.287 4.138 . 0 0 "[ . 1 . 2]" 1
105 1 13 ALA HA 1 14 GLY H 2.455 . 3.110 3.207 3.157 3.314 0.204 1 0 "[ . 1 . 2]" 1
106 1 13 ALA MB 1 15 ILE H 3.435 . 5.070 2.861 2.657 3.224 . 0 0 "[ . 1 . 2]" 1
107 1 13 ALA MB 1 16 GLY H 4.150 . 6.500 5.097 4.945 5.353 . 0 0 "[ . 1 . 2]" 1
108 1 14 GLY HA3 1 15 ILE H 2.520 . 3.240 3.395 3.375 3.437 0.197 14 0 "[ . 1 . 2]" 1
109 1 14 GLY HA3 1 16 GLY H 2.830 . 3.860 4.015 3.959 4.064 0.204 14 0 "[ . 1 . 2]" 1
110 1 14 GLY HA2 1 15 ILE H 2.520 . 3.240 3.012 2.908 3.043 . 0 0 "[ . 1 . 2]" 1
111 1 14 GLY HA2 1 16 GLY H 2.830 . 3.860 2.951 2.871 2.983 . 0 0 "[ . 1 . 2]" 1
112 1 14 GLY QA 1 15 ILE H 2.425 . 3.050 2.819 2.760 2.838 . 0 0 "[ . 1 . 2]" 1
113 1 15 ILE H 1 16 GLY H 2.285 . 2.770 2.581 2.456 2.672 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE HA 1 16 GLY H 2.335 . 2.870 2.996 2.950 3.083 0.213 19 0 "[ . 1 . 2]" 1
115 1 15 ILE HA 1 18 LYS H 3.245 . 4.690 3.191 2.935 3.267 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE HB 1 16 GLY H 0.000 . 5.000 4.313 3.748 4.391 . 0 0 "[ . 1 . 2]" 1
117 1 15 ILE HB 1 18 LYS H 3.185 . 4.570 3.940 3.653 4.697 0.127 19 0 "[ . 1 . 2]" 1
118 1 15 ILE HB 1 18 LYS QB 3.220 . 4.640 2.501 1.965 3.974 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE MG 1 16 GLY H 3.605 . 5.410 4.272 4.223 4.316 . 0 0 "[ . 1 . 2]" 1
120 1 15 ILE MG 1 19 TYR QD 5.235 . 8.670 4.267 2.625 4.656 . 0 0 "[ . 1 . 2]" 1
121 1 15 ILE MG 1 19 TYR QE 5.230 . 8.660 3.624 2.556 3.979 . 0 0 "[ . 1 . 2]" 1
122 1 15 ILE QG 1 16 GLY H 3.655 . 5.510 3.542 3.390 4.256 . 0 0 "[ . 1 . 2]" 1
123 1 15 ILE QG 1 19 TYR QD 5.160 . 8.520 3.916 3.603 5.228 . 0 0 "[ . 1 . 2]" 1
124 1 15 ILE QG 1 19 TYR QE 5.045 . 8.290 3.945 3.685 4.520 . 0 0 "[ . 1 . 2]" 1
125 1 15 ILE MD 1 16 GLY H 4.165 . 6.530 5.003 4.526 5.146 . 0 0 "[ . 1 . 2]" 1
126 1 15 ILE MD 1 19 TYR QD 4.955 . 8.110 3.770 3.386 5.449 . 0 0 "[ . 1 . 2]" 1
127 1 15 ILE MD 1 19 TYR QE 4.285 . 6.770 2.834 2.318 4.934 . 0 0 "[ . 1 . 2]" 1
128 1 16 GLY QA 1 18 LYS H 3.625 . 5.450 3.660 3.483 3.910 . 0 0 "[ . 1 . 2]" 1
129 1 16 GLY QA 1 19 TYR H 3.390 . 4.980 3.306 3.175 3.599 . 0 0 "[ . 1 . 2]" 1
130 1 16 GLY QA 1 19 TYR QB 4.090 . 6.380 2.989 2.715 3.520 . 0 0 "[ . 1 . 2]" 1
131 1 16 GLY QA 1 19 TYR QD 5.160 . 8.520 4.539 4.276 5.091 . 0 0 "[ . 1 . 2]" 1
132 1 17 HIS H 1 18 LYS H 2.440 . 3.080 2.509 2.259 2.635 . 0 0 "[ . 1 . 2]" 1
133 1 17 HIS HA 1 18 LYS H 2.595 . 3.390 3.405 3.309 3.477 0.087 6 0 "[ . 1 . 2]" 1
134 1 17 HIS HA 1 19 TYR H 3.045 . 4.290 4.356 4.320 4.387 0.097 5 0 "[ . 1 . 2]" 1
135 1 17 HIS QB 1 18 LYS H 3.280 . 4.760 3.173 2.643 3.822 . 0 0 "[ . 1 . 2]" 1
136 1 18 LYS HA 1 19 TYR H 0.000 . 3.500 3.512 3.490 3.534 0.034 4 0 "[ . 1 . 2]" 1
137 1 18 LYS HA 1 19 TYR QD 4.720 . 7.640 4.229 4.054 4.456 . 0 0 "[ . 1 . 2]" 1
138 1 18 LYS HB2 1 19 TYR H 3.060 . 4.320 3.545 2.673 4.074 . 0 0 "[ . 1 . 2]" 1
139 1 18 LYS HB2 1 19 TYR QD 4.425 . 7.050 3.452 2.110 4.556 . 0 0 "[ . 1 . 2]" 1
140 1 18 LYS HB2 1 19 TYR QE 4.590 . 7.380 4.414 3.161 5.424 . 0 0 "[ . 1 . 2]" 1
141 1 18 LYS HB3 1 19 TYR H 3.060 . 4.320 3.135 2.639 3.776 . 0 0 "[ . 1 . 2]" 1
142 1 18 LYS HB3 1 19 TYR QD 4.425 . 7.050 2.546 2.205 3.101 . 0 0 "[ . 1 . 2]" 1
143 1 18 LYS HB3 1 19 TYR QE 4.590 . 7.380 3.547 3.310 4.059 . 0 0 "[ . 1 . 2]" 1
144 1 18 LYS QB 1 19 TYR H 2.975 . 4.150 2.747 2.598 2.916 . 0 0 "[ . 1 . 2]" 1
145 1 18 LYS QB 1 19 TYR QD 4.270 . 6.740 2.375 2.043 3.052 . 0 0 "[ . 1 . 2]" 1
146 1 18 LYS QB 1 19 TYR QE 4.345 . 6.890 3.359 2.877 3.951 . 0 0 "[ . 1 . 2]" 1
147 1 19 TYR H 1 20 PRO HD2 3.590 . 5.380 4.996 4.561 5.187 . 0 0 "[ . 1 . 2]" 1
148 1 19 TYR H 1 20 PRO HD3 3.590 . 5.380 4.374 4.186 4.715 . 0 0 "[ . 1 . 2]" 1
149 1 19 TYR H 1 20 PRO QD 3.355 . 4.910 4.084 4.016 4.176 . 0 0 "[ . 1 . 2]" 1
150 1 19 TYR HA 1 20 PRO HD2 2.270 . 2.740 2.245 1.796 2.460 0.004 17 0 "[ . 1 . 2]" 1
151 1 19 TYR HA 1 20 PRO HD3 2.270 . 2.740 2.175 1.941 2.679 . 0 0 "[ . 1 . 2]" 1
152 1 19 TYR QB 1 20 PRO QD 4.525 . 7.250 3.326 3.213 3.433 . 0 0 "[ . 1 . 2]" 1
153 1 19 TYR QB 1 21 PHE H 3.870 . 5.940 3.458 3.360 3.542 . 0 0 "[ . 1 . 2]" 1
154 1 19 TYR QB 1 21 PHE QD 5.150 . 8.500 3.331 2.874 3.545 . 0 0 "[ . 1 . 2]" 1
155 1 19 TYR QB 1 21 PHE QE 4.795 . 7.790 3.107 2.746 3.413 . 0 0 "[ . 1 . 2]" 1
156 1 19 TYR QB 1 22 CYS H 3.470 . 5.140 2.673 2.540 2.853 . 0 0 "[ . 1 . 2]" 1
157 1 19 TYR QB 1 22 CYS HB2 4.040 . 6.280 2.059 1.882 2.325 . 0 0 "[ . 1 . 2]" 1
158 1 19 TYR QB 1 22 CYS HB3 4.040 . 6.280 3.335 3.148 3.634 . 0 0 "[ . 1 . 2]" 1
159 1 19 TYR QB 1 22 CYS QB 3.875 . 5.950 2.040 1.868 2.298 . 0 0 "[ . 1 . 2]" 1
160 1 19 TYR QD 1 20 PRO HD2 4.720 . 7.640 4.392 4.049 4.645 . 0 0 "[ . 1 . 2]" 1
161 1 19 TYR QD 1 20 PRO HD3 4.720 . 7.640 4.318 3.588 4.970 . 0 0 "[ . 1 . 2]" 1
162 1 19 TYR QD 1 21 PHE QE 5.005 . 8.210 1.993 1.793 2.466 0.007 1 0 "[ . 1 . 2]" 1
163 1 20 PRO QB 1 21 PHE H 3.005 . 4.210 2.540 2.320 2.837 . 0 0 "[ . 1 . 2]" 1
164 1 20 PRO QD 1 21 PHE QD 4.670 . 7.540 3.912 3.573 4.325 . 0 0 "[ . 1 . 2]" 1
165 1 20 PRO QD 1 21 PHE QE 4.995 . 8.190 3.852 3.584 4.143 . 0 0 "[ . 1 . 2]" 1
166 1 21 PHE HA 1 22 CYS H 2.660 . 3.520 3.287 3.211 3.429 . 0 0 "[ . 1 . 2]" 1
167 1 22 CYS H 1 23 HIS H 2.505 . 3.210 2.820 2.626 2.984 . 0 0 "[ . 1 . 2]" 1
168 1 22 CYS HA 1 23 HIS H 2.425 . 3.050 2.564 2.505 2.622 . 0 0 "[ . 1 . 2]" 1
169 1 22 CYS QB 1 23 HIS H 3.205 . 4.610 3.893 3.881 3.909 . 0 0 "[ . 1 . 2]" 1
170 1 22 CYS QB 1 24 CYS H 3.190 . 4.580 3.405 3.334 3.529 . 0 0 "[ . 1 . 2]" 1
171 1 23 HIS H 1 24 CYS H 2.595 . 3.390 3.495 3.454 3.567 0.177 1 0 "[ . 1 . 2]" 1
172 1 23 HIS HA 1 24 CYS H 2.255 . 2.710 2.530 2.466 2.575 . 0 0 "[ . 1 . 2]" 1
173 1 23 HIS QB 1 24 CYS H 3.360 . 4.920 3.913 3.866 3.966 . 0 0 "[ . 1 . 2]" 1
174 1 24 CYS HA 1 25 ARG H 2.130 . 2.460 2.592 2.495 2.689 0.229 1 0 "[ . 1 . 2]" 1
175 1 24 CYS HB3 1 25 ARG H 2.535 . 3.270 2.970 2.684 3.289 0.019 3 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 13
_Distance_constraint_stats_list.Viol_count 83
_Distance_constraint_stats_list.Viol_total 105.881
_Distance_constraint_stats_list.Viol_max 0.170
_Distance_constraint_stats_list.Viol_rms 0.0390
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0204
_Distance_constraint_stats_list.Viol_average_violations_only 0.0638
_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 ILE 0.224 0.054 16 0 "[ . 1 . 2]"
1 7 CYS 0.070 0.028 7 0 "[ . 1 . 2]"
1 9 LEU 0.068 0.036 15 0 "[ . 1 . 2]"
1 10 ALA 1.415 0.089 6 0 "[ . 1 . 2]"
1 11 CYS 0.070 0.028 7 0 "[ . 1 . 2]"
1 13 ALA 0.068 0.036 15 0 "[ . 1 . 2]"
1 15 ILE 2.436 0.118 1 0 "[ . 1 . 2]"
1 19 TYR 3.740 0.170 6 0 "[ . 1 . 2]"
1 21 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 2.495 0.170 6 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 6 ILE O 1 10 ALA N 2.400 . 3.000 2.895 2.749 3.003 0.003 8 0 "[ . 1 . 2]" 2
2 1 6 ILE O 1 10 ALA H 1.900 . 2.000 1.960 1.790 2.054 0.054 16 0 "[ . 1 . 2]" 2
3 1 7 CYS O 1 11 CYS N 2.400 . 3.000 2.886 2.777 2.963 . 0 0 "[ . 1 . 2]" 2
4 1 7 CYS O 1 11 CYS H 1.900 . 2.000 1.944 1.829 2.028 0.028 7 0 "[ . 1 . 2]" 2
5 1 15 ILE O 1 19 TYR N 2.400 . 3.000 2.930 2.794 2.989 . 0 0 "[ . 1 . 2]" 2
6 1 15 ILE O 1 19 TYR H 1.900 . 2.000 2.055 1.871 2.118 0.118 1 0 "[ . 1 . 2]" 2
7 1 9 LEU O 1 13 ALA N 2.400 . 3.000 2.897 2.795 2.972 . 0 0 "[ . 1 . 2]" 2
8 1 9 LEU O 1 13 ALA H 1.900 . 2.000 1.943 1.832 2.036 0.036 15 0 "[ . 1 . 2]" 2
9 1 10 ALA O 1 15 ILE N 2.400 . 3.000 2.773 2.687 2.816 . 0 0 "[ . 1 . 2]" 2
10 1 10 ALA O 1 15 ILE H 1.900 . 2.000 2.048 1.883 2.089 0.089 6 0 "[ . 1 . 2]" 2
11 1 19 TYR O 1 22 CYS N 2.400 . 3.000 2.977 2.889 3.024 0.024 10 0 "[ . 1 . 2]" 2
12 1 19 TYR O 1 22 CYS H 1.900 . 2.000 2.120 2.056 2.170 0.170 6 0 "[ . 1 . 2]" 2
13 1 19 TYR HA 1 21 PHE QE 0.000 . 5.500 4.670 4.362 4.871 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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