NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652787 |
6x8r   |
30758 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6x8r
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 156
_Distance_constraint_stats_list.Viol_count 514
_Distance_constraint_stats_list.Viol_total 558.881
_Distance_constraint_stats_list.Viol_max 0.189
_Distance_constraint_stats_list.Viol_rms 0.0260
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0544
_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 ARG 1.045 0.103 9 0 "[ . 1 . 2]"
1 2 GLY 4.013 0.140 6 0 "[ . 1 . 2]"
1 3 CYS 3.015 0.109 7 0 "[ . 1 . 2]"
1 4 CYS 2.099 0.156 7 0 "[ . 1 . 2]"
1 5 ASN 4.000 0.156 7 0 "[ . 1 . 2]"
1 6 GLY 0.711 0.067 5 0 "[ . 1 . 2]"
1 7 ARG 4.577 0.164 2 0 "[ . 1 . 2]"
1 8 GLY 0.144 0.045 20 0 "[ . 1 . 2]"
1 9 GLY 0.234 0.113 17 0 "[ . 1 . 2]"
1 10 CYS 0.853 0.113 17 0 "[ . 1 . 2]"
1 11 SER 0.997 0.189 15 0 "[ . 1 . 2]"
1 12 SER 2.197 0.179 7 0 "[ . 1 . 2]"
1 13 ARG 1.793 0.179 7 0 "[ . 1 . 2]"
1 14 TRP 5.642 0.164 2 0 "[ . 1 . 2]"
1 15 CYS 7.262 0.166 10 0 "[ . 1 . 2]"
1 16 ARG 2.090 0.157 4 0 "[ . 1 . 2]"
1 17 ASP 1.313 0.110 11 0 "[ . 1 . 2]"
1 18 HIS 2.095 0.097 18 0 "[ . 1 . 2]"
1 19 ALA 2.338 0.090 2 0 "[ . 1 . 2]"
1 20 ARG 0.401 0.087 3 0 "[ . 1 . 2]"
1 21 CYS 0.009 0.009 2 0 "[ . 1 . 2]"
1 22 CYS 0.272 0.097 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 2 GLY HA2 1 3 CYS H 3.360 . 3.360 2.748 2.454 3.365 0.005 9 0 "[ . 1 . 2]" 1
2 1 2 GLY HA3 1 3 CYS H 3.360 . 3.360 3.406 3.120 3.469 0.109 7 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 3 CYS H 3.360 . 3.360 3.121 2.658 3.456 0.096 2 0 "[ . 1 . 2]" 1
4 1 3 CYS H 1 4 CYS H 3.450 . 3.450 2.340 2.136 2.537 . 0 0 "[ . 1 . 2]" 1
5 1 10 CYS H 1 11 SER H 3.080 . 3.080 2.340 1.961 2.527 . 0 0 "[ . 1 . 2]" 1
6 1 4 CYS HA 1 5 ASN H 3.420 . 3.420 3.475 3.282 3.521 0.101 9 0 "[ . 1 . 2]" 1
7 1 4 CYS HB3 1 5 ASN H 3.980 . 3.980 3.770 3.509 4.136 0.156 7 0 "[ . 1 . 2]" 1
8 1 4 CYS HB2 1 5 ASN H 3.980 . 3.980 2.574 2.194 3.165 . 0 0 "[ . 1 . 2]" 1
9 1 4 CYS H 1 5 ASN H 3.300 . 3.300 1.833 1.697 2.150 . 0 0 "[ . 1 . 2]" 1
10 1 6 GLY H 1 7 ARG H 4.600 . 4.600 2.555 1.865 4.385 . 0 0 "[ . 1 . 2]" 1
11 1 7 ARG HB2 1 8 GLY H 3.980 . 3.980 3.717 3.133 4.025 0.045 20 0 "[ . 1 . 2]" 1
12 1 7 ARG HB3 1 8 GLY H 3.980 . 3.980 2.747 1.794 3.990 0.010 20 0 "[ . 1 . 2]" 1
13 1 7 ARG HA 1 8 GLY H 2.960 . 2.960 2.622 2.254 2.999 0.039 12 0 "[ . 1 . 2]" 1
14 1 9 GLY HA2 1 10 CYS H 2.990 . 2.990 2.358 1.993 2.930 . 0 0 "[ . 1 . 2]" 1
15 1 9 GLY HA3 1 10 CYS H 2.990 . 2.990 2.753 2.231 3.103 0.113 17 0 "[ . 1 . 2]" 1
16 1 10 CYS HA 1 11 SER H 3.360 . 3.360 3.381 3.286 3.427 0.067 4 0 "[ . 1 . 2]" 1
17 1 10 CYS HB3 1 11 SER H 4.200 . 4.200 3.869 2.736 4.226 0.026 14 0 "[ . 1 . 2]" 1
18 1 10 CYS HB2 1 11 SER H 4.200 . 4.200 3.343 2.858 4.220 0.020 9 0 "[ . 1 . 2]" 1
19 1 12 SER HA 1 13 ARG H 2.590 . 2.590 2.278 2.144 2.416 . 0 0 "[ . 1 . 2]" 1
20 1 13 ARG QB 1 14 TRP H 4.300 . 4.300 3.009 2.560 3.664 . 0 0 "[ . 1 . 2]" 1
21 1 13 ARG H 1 14 TRP H 3.300 . 3.300 2.693 2.409 2.942 . 0 0 "[ . 1 . 2]" 1
22 1 14 TRP H 1 15 CYS H 3.170 . 3.170 2.758 2.603 2.918 . 0 0 "[ . 1 . 2]" 1
23 1 14 TRP HA 1 15 CYS H 3.420 . 3.420 3.515 3.496 3.540 0.120 8 0 "[ . 1 . 2]" 1
24 1 15 CYS H 1 16 ARG H 2.770 . 2.770 2.419 2.242 2.563 . 0 0 "[ . 1 . 2]" 1
25 1 17 ASP HB3 1 18 HIS H 3.920 . 3.920 2.399 2.235 2.608 . 0 0 "[ . 1 . 2]" 1
26 1 17 ASP HB2 1 18 HIS H 3.920 . 3.920 3.608 3.490 3.751 . 0 0 "[ . 1 . 2]" 1
27 1 17 ASP H 1 18 HIS H 3.020 . 3.020 2.316 2.163 2.489 . 0 0 "[ . 1 . 2]" 1
28 1 18 HIS HA 1 19 ALA H 3.360 . 3.360 2.849 2.735 2.959 . 0 0 "[ . 1 . 2]" 1
29 1 18 HIS H 1 19 ALA H 2.770 . 2.770 2.798 2.772 2.836 0.066 12 0 "[ . 1 . 2]" 1
30 1 20 ARG QB 1 21 CYS H 3.900 . 3.900 2.467 2.160 2.777 . 0 0 "[ . 1 . 2]" 1
31 1 19 ALA H 1 20 ARG H 4.480 . 4.480 4.367 4.038 4.507 0.027 4 0 "[ . 1 . 2]" 1
32 1 21 CYS H 1 22 CYS H 3.240 . 3.240 2.363 1.779 2.619 . 0 0 "[ . 1 . 2]" 1
33 1 13 ARG H 1 13 ARG QB 3.840 . 3.840 2.442 2.273 2.635 . 0 0 "[ . 1 . 2]" 1
34 1 14 TRP H 1 14 TRP HB3 2.960 . 2.960 2.845 2.612 2.964 0.004 17 0 "[ . 1 . 2]" 1
35 1 14 TRP H 1 14 TRP HB2 2.960 . 2.960 2.229 2.144 2.321 . 0 0 "[ . 1 . 2]" 1
36 1 14 TRP H 1 14 TRP HA 2.870 . 2.870 2.840 2.804 2.882 0.012 20 0 "[ . 1 . 2]" 1
37 1 7 ARG H 1 7 ARG HB3 3.520 . 3.520 3.218 2.412 3.609 0.089 19 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 7 ARG HB2 3.520 . 3.520 2.637 2.228 3.460 . 0 0 "[ . 1 . 2]" 1
39 1 2 GLY H 1 2 GLY HA2 2.870 . 2.870 2.868 2.773 2.931 0.061 14 0 "[ . 1 . 2]" 1
40 1 2 GLY H 1 2 GLY HA3 2.870 . 2.870 2.291 2.181 2.424 . 0 0 "[ . 1 . 2]" 1
41 1 5 ASN H 1 5 ASN HB3 3.300 . 3.300 3.007 2.427 3.212 . 0 0 "[ . 1 . 2]" 1
42 1 5 ASN H 1 5 ASN HB2 3.300 . 3.300 3.330 2.709 3.414 0.114 19 0 "[ . 1 . 2]" 1
43 1 11 SER H 1 11 SER HB3 3.080 . 3.080 2.647 2.468 3.269 0.189 15 0 "[ . 1 . 2]" 1
44 1 11 SER H 1 11 SER HB2 3.080 . 3.080 2.589 2.304 2.881 . 0 0 "[ . 1 . 2]" 1
45 1 12 SER H 1 12 SER HB3 3.300 . 3.300 2.763 2.425 3.391 0.091 5 0 "[ . 1 . 2]" 1
46 1 12 SER H 1 12 SER HB2 3.300 . 3.300 2.651 2.344 3.420 0.120 20 0 "[ . 1 . 2]" 1
47 1 15 CYS H 1 15 CYS HB2 3.300 . 3.300 2.173 2.061 2.278 . 0 0 "[ . 1 . 2]" 1
48 1 15 CYS H 1 15 CYS HB3 3.300 . 3.300 3.448 3.422 3.466 0.166 10 0 "[ . 1 . 2]" 1
49 1 17 ASP H 1 17 ASP HB3 3.140 . 3.140 2.669 2.579 2.751 . 0 0 "[ . 1 . 2]" 1
50 1 17 ASP H 1 17 ASP HB2 3.140 . 3.140 2.579 2.478 2.694 . 0 0 "[ . 1 . 2]" 1
51 1 22 CYS H 1 22 CYS HB3 3.670 . 3.670 2.642 2.259 3.055 . 0 0 "[ . 1 . 2]" 1
52 1 22 CYS H 1 22 CYS HB2 3.670 . 3.670 3.058 2.327 3.698 0.028 1 0 "[ . 1 . 2]" 1
53 1 18 HIS H 1 18 HIS HB3 3.860 . 3.860 3.663 3.623 3.697 . 0 0 "[ . 1 . 2]" 1
54 1 18 HIS H 1 18 HIS HB2 3.860 . 3.860 2.631 2.529 2.775 . 0 0 "[ . 1 . 2]" 1
55 1 2 GLY HA2 1 5 ASN H 4.010 . 4.010 2.705 2.384 3.039 . 0 0 "[ . 1 . 2]" 1
56 1 2 GLY HA3 1 5 ASN H 4.010 . 4.010 3.842 3.359 4.052 0.042 9 0 "[ . 1 . 2]" 1
57 1 5 ASN H 1 6 GLY H 3.730 . 3.730 3.615 2.017 3.797 0.067 5 0 "[ . 1 . 2]" 1
58 1 13 ARG HA 1 16 ARG H 3.730 . 3.730 3.263 2.898 3.563 . 0 0 "[ . 1 . 2]" 1
59 1 13 ARG HA 1 17 ASP H 4.070 . 4.070 3.990 3.580 4.141 0.071 16 0 "[ . 1 . 2]" 1
60 1 2 GLY H 1 7 ARG HA 4.480 . 4.480 4.520 4.039 4.620 0.140 6 0 "[ . 1 . 2]" 1
61 1 14 TRP HA 1 17 ASP HB2 4.350 . 4.350 4.404 4.378 4.460 0.110 11 0 "[ . 1 . 2]" 1
62 1 14 TRP HA 1 17 ASP HB3 4.350 . 4.350 3.712 3.503 3.933 . 0 0 "[ . 1 . 2]" 1
63 1 14 TRP HA 1 14 TRP HD1 4.450 . 4.450 3.562 3.247 3.761 . 0 0 "[ . 1 . 2]" 1
64 1 14 TRP HA 1 14 TRP HE3 5.190 . 5.190 3.909 3.700 4.399 . 0 0 "[ . 1 . 2]" 1
65 1 16 ARG QG 1 17 ASP H 6.380 . 6.380 3.983 3.521 4.434 . 0 0 "[ . 1 . 2]" 1
66 1 20 ARG HG3 1 21 CYS H 5.500 . 5.500 4.359 3.415 5.005 . 0 0 "[ . 1 . 2]" 1
67 1 20 ARG HG2 1 21 CYS H 5.500 . 5.500 4.478 4.042 5.063 . 0 0 "[ . 1 . 2]" 1
68 1 13 ARG H 1 13 ARG HG2 5.500 . 5.500 3.360 2.223 4.527 . 0 0 "[ . 1 . 2]" 1
69 1 13 ARG H 1 13 ARG HG3 5.500 . 5.500 3.555 2.115 4.559 . 0 0 "[ . 1 . 2]" 1
70 1 7 ARG H 1 7 ARG HG3 5.220 . 5.220 4.308 3.129 4.978 . 0 0 "[ . 1 . 2]" 1
71 1 7 ARG H 1 7 ARG HG2 5.220 . 5.220 4.084 2.754 5.177 . 0 0 "[ . 1 . 2]" 1
72 1 17 ASP HB3 1 18 HIS HE1 5.380 . 5.380 3.581 3.224 3.937 . 0 0 "[ . 1 . 2]" 1
73 1 17 ASP HB2 1 18 HIS HE1 5.380 . 5.380 4.776 4.232 5.278 . 0 0 "[ . 1 . 2]" 1
74 1 14 TRP HA 1 18 HIS HE1 5.500 . 5.500 5.334 4.951 5.527 0.027 14 0 "[ . 1 . 2]" 1
75 1 14 TRP HZ2 1 18 HIS HB3 5.280 . 5.280 5.099 4.557 5.308 0.028 12 0 "[ . 1 . 2]" 1
76 1 14 TRP HH2 1 18 HIS HB3 5.500 . 5.500 3.949 3.591 4.701 . 0 0 "[ . 1 . 2]" 1
77 1 14 TRP HZ2 1 18 HIS HB2 5.280 . 5.280 5.032 4.414 5.299 0.019 16 0 "[ . 1 . 2]" 1
78 1 14 TRP HH2 1 18 HIS HB2 5.500 . 5.500 4.094 3.491 4.756 . 0 0 "[ . 1 . 2]" 1
79 1 14 TRP HE3 1 15 CYS HA 3.520 . 3.520 2.698 2.333 3.080 . 0 0 "[ . 1 . 2]" 1
80 1 14 TRP HA 1 18 HIS HD2 3.550 . 3.550 2.970 1.991 3.596 0.046 16 0 "[ . 1 . 2]" 1
81 1 14 TRP HD1 1 18 HIS HD2 5.100 . 5.100 3.982 3.498 4.525 . 0 0 "[ . 1 . 2]" 1
82 1 18 HIS H 1 18 HIS HD2 5.310 . 5.310 3.929 3.238 4.380 . 0 0 "[ . 1 . 2]" 1
83 1 14 TRP HA 1 18 HIS HD1 5.500 . 5.500 5.538 5.050 5.597 0.097 18 0 "[ . 1 . 2]" 1
84 1 1 ARG QB 1 19 ALA HA 6.380 . 6.380 6.160 4.767 6.470 0.090 2 0 "[ . 1 . 2]" 1
85 1 1 ARG HA 1 1 ARG HE 4.350 . 4.350 4.043 1.775 4.453 0.103 9 0 "[ . 1 . 2]" 1
86 1 1 ARG QB 1 1 ARG HE 4.580 . 4.580 2.364 1.700 4.015 . 0 0 "[ . 1 . 2]" 1
87 1 7 ARG HA 1 7 ARG HE 4.760 . 4.760 2.450 1.619 4.695 . 0 0 "[ . 1 . 2]" 1
88 1 7 ARG HE 1 7 ARG HG3 3.950 . 3.950 3.181 2.414 3.727 . 0 0 "[ . 1 . 2]" 1
89 1 7 ARG HE 1 7 ARG HG2 3.950 . 3.950 2.935 2.256 3.648 . 0 0 "[ . 1 . 2]" 1
90 1 7 ARG HB3 1 7 ARG HE 3.700 . 3.700 3.270 1.990 3.802 0.102 18 0 "[ . 1 . 2]" 1
91 1 7 ARG HB2 1 7 ARG HE 3.700 . 3.700 3.334 1.971 3.784 0.084 2 0 "[ . 1 . 2]" 1
92 1 13 ARG HA 1 13 ARG HE 5.310 . 5.310 4.453 3.220 5.019 . 0 0 "[ . 1 . 2]" 1
93 1 13 ARG HE 1 13 ARG HG2 4.110 . 4.110 3.082 2.339 3.752 . 0 0 "[ . 1 . 2]" 1
94 1 13 ARG HE 1 13 ARG HG3 4.110 . 4.110 2.801 2.278 3.784 . 0 0 "[ . 1 . 2]" 1
95 1 16 ARG HA 1 16 ARG HE 4.660 . 4.660 3.763 1.674 4.691 0.031 19 0 "[ . 1 . 2]" 1
96 1 13 ARG HA 1 13 ARG QD 4.920 . 4.920 3.883 1.978 4.518 . 0 0 "[ . 1 . 2]" 1
97 1 20 ARG HA 1 20 ARG HE 4.600 . 4.600 3.656 1.795 4.687 0.087 3 0 "[ . 1 . 2]" 1
98 1 20 ARG QB 1 20 ARG HE 4.770 . 4.770 2.890 1.868 4.081 . 0 0 "[ . 1 . 2]" 1
99 1 20 ARG HE 1 20 ARG HG2 3.610 . 3.610 2.802 2.374 3.625 0.015 16 0 "[ . 1 . 2]" 1
100 1 20 ARG HE 1 20 ARG HG3 3.610 . 3.610 3.007 2.374 3.624 0.014 11 0 "[ . 1 . 2]" 1
101 1 20 ARG HA 1 20 ARG QD 4.960 . 4.960 2.609 1.937 4.239 . 0 0 "[ . 1 . 2]" 1
102 1 19 ALA MB 1 20 ARG H 5.190 . 5.190 3.223 2.782 3.531 . 0 0 "[ . 1 . 2]" 1
103 1 19 ALA MB 1 22 CYS H 5.220 . 5.220 4.165 3.418 4.757 . 0 0 "[ . 1 . 2]" 1
104 1 18 HIS H 1 19 ALA MB 6.520 . 6.520 4.215 4.016 4.377 . 0 0 "[ . 1 . 2]" 1
105 1 14 TRP HE3 1 19 ALA MB 6.520 . 6.520 5.833 5.378 6.429 . 0 0 "[ . 1 . 2]" 1
106 1 15 CYS HA 1 19 ALA MB 5.090 . 5.090 3.796 3.344 4.085 . 0 0 "[ . 1 . 2]" 1
107 1 3 CYS HB2 1 19 ALA MB 4.630 . 4.630 4.631 4.093 4.702 0.072 19 0 "[ . 1 . 2]" 1
108 1 3 CYS HB3 1 19 ALA MB 4.630 . 4.630 3.793 3.437 4.225 . 0 0 "[ . 1 . 2]" 1
109 1 2 GLY QA 1 3 CYS H 2.850 . 2.850 2.617 2.405 2.884 0.034 6 0 "[ . 1 . 2]" 1
110 1 2 GLY QA 1 4 CYS H 3.620 . 3.620 2.860 2.588 3.047 . 0 0 "[ . 1 . 2]" 1
111 1 2 GLY QA 1 5 ASN H 3.480 . 3.480 2.650 2.337 2.955 . 0 0 "[ . 1 . 2]" 1
112 1 2 GLY QA 1 5 ASN HA 4.150 . 4.150 4.152 3.944 4.250 0.100 10 0 "[ . 1 . 2]" 1
113 1 3 CYS H 1 3 CYS QB 2.640 . 2.640 2.528 2.451 2.647 0.007 7 0 "[ . 1 . 2]" 1
114 1 3 CYS QB 1 4 CYS H 3.410 . 3.410 3.421 3.142 3.483 0.073 17 0 "[ . 1 . 2]" 1
115 1 3 CYS QB 1 19 ALA MB 3.980 . 3.980 3.624 3.269 3.935 . 0 0 "[ . 1 . 2]" 1
116 1 4 CYS H 1 4 CYS QB 2.900 . 2.900 2.647 2.515 2.763 . 0 0 "[ . 1 . 2]" 1
117 1 4 CYS QB 1 5 ASN H 3.490 . 3.490 2.531 2.173 3.070 . 0 0 "[ . 1 . 2]" 1
118 1 5 ASN QB 1 6 GLY H 3.940 . 3.940 3.755 2.479 3.947 0.007 3 0 "[ . 1 . 2]" 1
119 1 6 GLY QA 1 7 ARG H 2.890 . 2.890 2.683 2.109 2.946 0.056 1 0 "[ . 1 . 2]" 1
120 1 7 ARG H 1 7 ARG QB 2.950 . 2.950 2.434 2.206 2.847 . 0 0 "[ . 1 . 2]" 1
121 1 7 ARG H 1 7 ARG QG 4.500 . 4.500 3.647 2.703 4.504 0.004 12 0 "[ . 1 . 2]" 1
122 1 7 ARG QB 1 7 ARG QG 2.000 . 2.000 2.004 1.981 2.057 0.057 10 0 "[ . 1 . 2]" 1
123 1 7 ARG QB 1 7 ARG HE 3.210 . 3.210 2.746 1.961 3.304 0.094 13 0 "[ . 1 . 2]" 1
124 1 7 ARG HE 1 7 ARG QG 3.290 . 3.290 2.480 2.229 2.909 . 0 0 "[ . 1 . 2]" 1
125 1 7 ARG QG 1 8 GLY H 5.340 . 5.340 2.959 1.603 4.146 . 0 0 "[ . 1 . 2]" 1
126 1 7 ARG QD 1 14 TRP HD1 4.270 . 4.270 4.325 4.265 4.434 0.164 2 0 "[ . 1 . 2]" 1
127 1 10 CYS H 1 10 CYS QB 2.640 . 2.640 2.432 2.254 2.572 . 0 0 "[ . 1 . 2]" 1
128 1 11 SER H 1 11 SER QB 2.690 . 2.690 2.308 2.245 2.436 . 0 0 "[ . 1 . 2]" 1
129 1 12 SER H 1 12 SER QB 2.850 . 2.850 2.338 2.185 2.643 . 0 0 "[ . 1 . 2]" 1
130 1 12 SER QB 1 13 ARG H 3.140 . 3.140 3.185 2.783 3.319 0.179 7 0 "[ . 1 . 2]" 1
131 1 13 ARG H 1 13 ARG QG 4.810 . 4.810 2.881 2.089 4.039 . 0 0 "[ . 1 . 2]" 1
132 1 13 ARG HA 1 16 ARG QB 3.260 . 3.260 2.188 1.923 2.540 . 0 0 "[ . 1 . 2]" 1
133 1 14 TRP H 1 14 TRP QB 2.560 . 2.560 2.152 2.087 2.242 . 0 0 "[ . 1 . 2]" 1
134 1 14 TRP HA 1 17 ASP QB 3.720 . 3.720 3.527 3.370 3.689 . 0 0 "[ . 1 . 2]" 1
135 1 14 TRP QB 1 14 TRP HD1 3.150 . 3.150 2.480 2.428 2.545 . 0 0 "[ . 1 . 2]" 1
136 1 14 TRP QB 1 14 TRP HE3 3.500 . 3.500 2.752 2.564 2.866 . 0 0 "[ . 1 . 2]" 1
137 1 14 TRP QB 1 15 CYS H 3.020 . 3.020 2.238 2.002 2.509 . 0 0 "[ . 1 . 2]" 1
138 1 14 TRP HE3 1 18 HIS QB 5.340 . 5.340 2.718 2.474 3.339 . 0 0 "[ . 1 . 2]" 1
139 1 15 CYS H 1 15 CYS QB 2.660 . 2.660 2.151 2.045 2.248 . 0 0 "[ . 1 . 2]" 1
140 1 15 CYS QB 1 16 ARG H 2.830 . 2.830 2.926 2.852 2.987 0.157 4 0 "[ . 1 . 2]" 1
141 1 15 CYS QB 1 19 ALA HA 3.590 . 3.590 3.604 3.522 3.651 0.061 15 0 "[ . 1 . 2]" 1
142 1 15 CYS QB 1 19 ALA MB 5.510 . 5.510 3.801 3.428 4.084 . 0 0 "[ . 1 . 2]" 1
143 1 16 ARG H 1 16 ARG QB 2.530 . 2.530 2.342 2.190 2.562 0.032 3 0 "[ . 1 . 2]" 1
144 1 16 ARG QB 1 16 ARG HE 3.080 . 3.080 2.203 1.793 3.153 0.073 15 0 "[ . 1 . 2]" 1
145 1 16 ARG QB 1 17 ASP H 3.050 . 3.050 2.682 2.449 2.998 . 0 0 "[ . 1 . 2]" 1
146 1 17 ASP H 1 17 ASP QB 2.640 . 2.640 2.333 2.252 2.405 . 0 0 "[ . 1 . 2]" 1
147 1 17 ASP QB 1 18 HIS H 3.300 . 3.300 2.365 2.211 2.560 . 0 0 "[ . 1 . 2]" 1
148 1 17 ASP QB 1 18 HIS HD1 5.340 . 5.340 3.097 2.330 3.532 . 0 0 "[ . 1 . 2]" 1
149 1 17 ASP QB 1 18 HIS HD2 4.820 . 4.820 4.180 3.608 4.568 . 0 0 "[ . 1 . 2]" 1
150 1 18 HIS H 1 18 HIS QB 3.010 . 3.010 2.575 2.483 2.698 . 0 0 "[ . 1 . 2]" 1
151 1 18 HIS QB 1 19 ALA H 4.290 . 4.290 3.769 3.723 3.815 . 0 0 "[ . 1 . 2]" 1
152 1 20 ARG QG 1 21 CYS H 4.840 . 4.840 3.842 3.288 4.156 . 0 0 "[ . 1 . 2]" 1
153 1 21 CYS H 1 21 CYS QB 2.980 . 2.980 2.616 2.464 2.828 . 0 0 "[ . 1 . 2]" 1
154 1 21 CYS QB 1 22 CYS H 3.280 . 3.280 2.134 1.935 2.602 . 0 0 "[ . 1 . 2]" 1
155 1 21 CYS QB 1 22 CYS QB 3.670 . 3.670 3.329 3.003 3.679 0.009 2 0 "[ . 1 . 2]" 1
156 1 22 CYS H 1 22 CYS QB 2.820 . 2.820 2.482 2.163 2.917 0.097 1 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 6
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 19.626
_Distance_constraint_stats_list.Viol_max 0.235
_Distance_constraint_stats_list.Viol_rms 0.0332
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0892
_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 12 SER 0.321 0.162 4 0 "[ . 1 . 2]"
1 13 ARG 0.660 0.235 20 0 "[ . 1 . 2]"
1 14 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.321 0.162 4 0 "[ . 1 . 2]"
1 17 ASP 0.660 0.235 20 0 "[ . 1 . 2]"
1 18 HIS 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 12 SER O 1 16 ARG H 2.300 . 2.300 2.033 1.745 2.462 0.162 4 0 "[ . 1 . 2]" 2
2 1 12 SER O 1 16 ARG N 3.300 . 3.300 2.844 2.641 3.186 . 0 0 "[ . 1 . 2]" 2
3 1 13 ARG O 1 17 ASP H 2.300 . 2.300 2.181 1.928 2.535 0.235 20 0 "[ . 1 . 2]" 2
4 1 13 ARG O 1 17 ASP N 3.300 . 3.300 3.018 2.824 3.381 0.081 20 0 "[ . 1 . 2]" 2
5 1 14 TRP O 1 18 HIS H 2.300 . 2.300 1.761 1.689 1.815 . 0 0 "[ . 1 . 2]" 2
6 1 14 TRP O 1 18 HIS N 3.300 . 3.300 2.704 2.653 2.759 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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