NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
370194 |
1bnb   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bnb
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 125
_Distance_constraint_stats_list.Viol_count 640
_Distance_constraint_stats_list.Viol_total 5552.695
_Distance_constraint_stats_list.Viol_max 2.249
_Distance_constraint_stats_list.Viol_rms 0.2955
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1111
_Distance_constraint_stats_list.Viol_average_violations_only 0.4338
_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 ALA 4.778 0.692 5 7 "[ - +* * * * *2]"
1 2 PRO 4.876 0.692 5 7 "[ - +* * * * *2]"
1 3 LEU 2.688 0.622 13 4 "[* -. 1 + . *2]"
1 4 SER 4.329 0.622 13 4 "[* -. 1 + . *2]"
1 5 CYS 30.452 1.268 16 20 [***********-***+****]
1 6 GLY 22.746 1.083 1 17 "[+ *******1-******* *]"
1 7 ARG 18.954 1.283 20 17 "[* *** *****-* *****+]"
1 8 ASN 20.882 1.283 20 16 "[* *** ****-* *****+]"
1 9 GLY 3.417 0.508 20 1 "[ . 1 . +]"
1 10 GLY 15.150 1.083 1 8 "[+ *** 1- . ** *]"
1 11 VAL 30.644 1.268 16 18 "[** *-*** ******+****]"
1 12 CYS 5.518 1.044 20 4 "[ *. 1* - . +]"
1 13 ILE 9.820 0.927 12 6 "[ -*.* 1 + ** 2]"
1 14 PRO 3.077 0.601 12 2 "[ . 1 + - 2]"
1 15 ILE 16.280 0.965 12 19 [****.******+**-*****]
1 16 ARG 10.250 0.801 20 10 "[* **. -* ** .* * +]"
1 17 CYS 19.795 0.927 12 13 "[* **.* -* +**** * *]"
1 18 PRO 0.675 0.343 18 0 "[ . 1 . 2]"
1 19 VAL 2.920 0.343 18 0 "[ . 1 . 2]"
1 20 PRO 2.238 0.220 15 0 "[ . 1 . 2]"
1 21 MET 26.045 2.249 16 13 "[ ***-***** *.+ **]"
1 22 ARG 19.589 1.382 3 19 "[**+**-********** ***]"
1 23 GLN 32.625 0.932 11 14 "[ *-*******+ *.* **]"
1 24 ILE 40.677 1.255 19 15 "[ **** ******-*.* +*]"
1 25 GLY 12.281 0.932 11 7 "[ *- * **+ .* 2]"
1 26 THR 1.411 0.359 3 0 "[ . 1 . 2]"
1 27 CYS 0.562 0.247 11 0 "[ . 1 . 2]"
1 28 PHE 3.496 0.275 1 0 "[ . 1 . 2]"
1 29 GLY 2.803 0.275 1 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PRO 32.560 1.709 1 20 [+***********-*******]
1 32 VAL 47.001 1.709 1 20 [+***************-***]
1 33 LYS 11.355 0.740 6 11 "[ * *.+**** - *.* *2]"
1 34 CYS 10.038 0.740 6 11 "[ * *.+**** - *.* *2]"
1 35 CYS 15.511 1.255 19 11 "[ ***. **** -*.* +2]"
1 36 ARG 50.890 2.249 16 15 "[ *-******** *.+ ***]"
1 37 SER 0.268 0.268 4 0 "[ . 1 . 2]"
1 38 TRP 18.671 1.382 3 12 "[* +** * 1-** ** * *]"
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 ALA HA 1 2 PRO QD 2.510 . 2.760 2.454 1.836 3.452 0.692 5 7 "[ - +* * * * *2]" 1
2 1 2 PRO HA 1 3 LEU H 2.400 . 2.640 2.362 2.213 2.738 0.098 4 0 "[ . 1 . 2]" 1
3 1 3 LEU HA 1 4 SER H 2.690 . 2.960 2.728 2.161 3.582 0.622 13 4 "[* -. 1 + . *2]" 1
4 1 4 SER HA 1 5 CYS H 2.420 . 2.660 2.403 2.183 2.849 0.189 6 0 "[ . 1 . 2]" 1
5 1 4 SER QB 1 5 CYS H 3.220 . 3.540 3.155 2.116 3.940 0.400 8 0 "[ . 1 . 2]" 1
6 1 5 CYS QB 1 6 GLY H 2.920 . 3.210 3.591 2.098 4.043 0.833 3 14 "[ +*** **1*-*** ** *]" 1
7 1 6 GLY H 1 7 ARG H 3.240 . 3.560 2.801 2.507 4.512 0.952 16 2 "[ . - 1 .+ 2]" 1
8 1 6 GLY QA 1 7 ARG H 2.760 . 3.040 2.718 2.233 2.965 . 0 0 "[ . 1 . 2]" 1
9 1 7 ARG H 1 8 ASN H 2.600 . 2.860 2.776 2.431 4.143 1.283 20 1 "[ . 1 . +]" 1
10 1 7 ARG HA 1 8 ASN H 3.220 . 3.540 3.488 2.310 3.592 0.052 5 0 "[ . 1 . 2]" 1
11 1 7 ARG QB 1 8 ASN H 5.100 . 5.100 2.806 2.261 3.974 . 0 0 "[ . 1 . 2]" 1
12 1 7 ARG QD 1 8 ASN H 3.440 . 3.780 4.542 3.535 4.945 1.165 4 15 "[* *+* ****-* *****2]" 1
13 1 8 ASN HB3 1 24 ILE MD 2.580 . 3.100 2.686 1.775 3.356 0.256 18 0 "[ . 1 . 2]" 1
14 1 8 ASN HB2 1 24 ILE MD 2.540 . 3.040 2.681 1.825 3.781 0.741 20 1 "[ . 1 . +]" 1
15 1 6 GLY QA 1 9 GLY H 3.230 . 3.550 3.220 2.777 4.058 0.508 20 1 "[ . 1 . +]" 1
16 1 8 ASN H 1 9 GLY H 2.380 . 2.620 2.466 2.085 3.043 0.423 20 0 "[ . 1 . 2]" 1
17 1 9 GLY QA 1 10 GLY H 2.890 . 3.180 2.645 2.444 2.936 . 0 0 "[ . 1 . 2]" 1
18 1 6 GLY QA 1 10 GLY H 3.070 . 3.380 3.886 3.135 4.463 1.083 1 8 "[+ *** 1- . ** *]" 1
19 1 9 GLY H 1 10 GLY H 2.340 . 2.570 2.613 2.270 3.022 0.452 6 0 "[ . 1 . 2]" 1
20 1 10 GLY QA 1 36 ARG QD 2.750 . 3.030 2.924 2.342 3.596 0.566 11 1 "[ . 1+ . 2]" 1
21 1 10 GLY QA 1 11 VAL H 2.680 . 2.950 2.285 2.235 2.322 . 0 0 "[ . 1 . 2]" 1
22 1 11 VAL H 1 24 ILE MD 3.020 . 3.620 3.873 3.458 4.602 0.982 20 3 "[ . - 1 * . +]" 1
23 1 11 VAL H 1 34 CYS HA 5.100 . 5.100 4.024 3.494 4.654 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS QB 1 11 VAL HA 2.540 . 2.790 3.719 3.188 4.058 1.268 16 17 "[** *-*** ******+***2]" 1
25 1 11 VAL HA 1 12 CYS H 2.170 . 2.390 2.315 2.220 2.531 0.141 15 0 "[ . 1 . 2]" 1
26 1 11 VAL HB 1 12 CYS H 2.740 . 3.010 3.097 2.343 4.054 1.044 20 4 "[ *. 1* - . +]" 1
27 1 12 CYS HB3 1 32 VAL MG1 2.320 . 2.780 1.817 1.685 2.013 0.115 19 0 "[ . 1 . 2]" 1
28 1 12 CYS HA 1 34 CYS HA 2.450 . 2.690 2.622 2.357 2.736 0.046 6 0 "[ . 1 . 2]" 1
29 1 12 CYS HA 1 32 VAL MG1 2.890 . 3.470 2.743 2.589 3.083 . 0 0 "[ . 1 . 2]" 1
30 1 12 CYS HA 1 13 ILE H 2.160 . 2.380 2.300 2.200 2.366 . 0 0 "[ . 1 . 2]" 1
31 1 12 CYS HB3 1 13 ILE H 5.100 . 5.100 4.024 3.716 4.143 . 0 0 "[ . 1 . 2]" 1
32 1 13 ILE H 1 33 LYS H 5.100 . 5.100 3.334 3.051 3.767 . 0 0 "[ . 1 . 2]" 1
33 1 13 ILE HA 1 14 PRO QD 2.230 . 2.450 1.817 1.802 1.834 . 0 0 "[ . 1 . 2]" 1
34 1 14 PRO HA 1 32 VAL HA 2.250 . 2.480 1.870 1.758 2.057 0.042 9 0 "[ . 1 . 2]" 1
35 1 14 PRO HA 1 32 VAL MG2 2.570 . 3.090 2.842 2.020 3.222 0.132 7 0 "[ . 1 . 2]" 1
36 1 14 PRO HA 1 32 VAL MG1 2.580 . 3.100 2.439 2.197 2.768 . 0 0 "[ . 1 . 2]" 1
37 1 13 ILE MG 1 14 PRO QD 2.530 . 3.030 2.035 1.740 2.448 0.060 5 0 "[ . 1 . 2]" 1
38 1 14 PRO HA 1 15 ILE H 2.200 . 2.420 2.555 2.413 3.021 0.601 12 2 "[ . 1 + - 2]" 1
39 1 14 PRO QB 1 15 ILE H 3.870 . 4.260 2.633 2.342 4.002 . 0 0 "[ . 1 . 2]" 1
40 1 15 ILE H 1 32 VAL HA 2.770 . 3.050 3.718 3.452 4.015 0.965 12 19 [****.******+****-***] 1
41 1 15 ILE H 1 32 VAL MG2 5.100 . 5.100 4.317 4.027 4.597 . 0 0 "[ . 1 . 2]" 1
42 1 15 ILE HA 1 16 ARG H 5.100 . 5.100 3.414 2.955 3.551 . 0 0 "[ . 1 . 2]" 1
43 1 15 ILE HB 1 16 ARG H 2.490 . 2.740 1.819 1.769 2.048 0.031 19 0 "[ . 1 . 2]" 1
44 1 15 ILE MG 1 16 ARG H 3.040 . 3.640 2.377 1.961 3.673 0.033 15 0 "[ . 1 . 2]" 1
45 1 16 ARG HA 1 17 CYS H 2.210 . 2.430 2.421 2.215 2.629 0.199 6 0 "[ . 1 . 2]" 1
46 1 16 ARG QB 1 17 CYS H 2.910 . 3.200 2.505 2.096 3.067 . 0 0 "[ . 1 . 2]" 1
47 1 16 ARG QG 1 17 CYS H 3.190 . 3.510 3.973 3.618 4.311 0.801 20 10 "[* **. -* ** .* * +]" 1
48 1 17 CYS HA 1 18 PRO QD 2.240 . 2.460 1.901 1.796 1.988 0.004 12 0 "[ . 1 . 2]" 1
49 1 13 ILE HB 1 17 CYS HA 2.840 . 3.120 3.596 3.314 4.047 0.927 12 6 "[ -*.* 1 + ** 2]" 1
50 1 13 ILE MG 1 17 CYS HA 2.980 . 3.580 2.815 2.306 3.732 0.152 12 0 "[ . 1 . 2]" 1
51 1 13 ILE MD 1 17 CYS HA 2.930 . 3.510 2.811 2.182 3.121 . 0 0 "[ . 1 . 2]" 1
52 1 13 ILE MG 1 18 PRO QD 2.550 . 3.070 2.675 2.008 3.057 . 0 0 "[ . 1 . 2]" 1
53 1 13 ILE MD 1 18 PRO QD 2.500 . 3.000 2.186 1.922 2.541 . 0 0 "[ . 1 . 2]" 1
54 1 18 PRO HA 1 19 VAL H 2.210 . 2.430 2.400 2.225 2.773 0.343 18 0 "[ . 1 . 2]" 1
55 1 19 VAL HA 1 20 PRO HA 1.890 . 2.080 2.169 1.918 2.300 0.220 15 0 "[ . 1 . 2]" 1
56 1 19 VAL QG 1 20 PRO HA 2.540 . 3.040 2.578 1.682 2.941 0.118 3 0 "[ . 1 . 2]" 1
57 1 20 PRO QB 1 21 MET H 3.720 . 4.090 3.712 3.542 3.855 . 0 0 "[ . 1 . 2]" 1
58 1 19 VAL HA 1 21 MET H 2.980 . 3.280 2.552 1.789 2.997 0.011 18 0 "[ . 1 . 2]" 1
59 1 21 MET HA 1 22 ARG H 2.380 . 2.620 2.434 2.186 2.655 0.035 16 0 "[ . 1 . 2]" 1
60 1 22 ARG QG 1 24 ILE MG 2.850 . 3.430 2.698 2.176 3.306 . 0 0 "[ . 1 . 2]" 1
61 1 22 ARG HE 1 38 TRP HA 3.550 . 3.910 4.241 2.875 5.292 1.382 3 10 "[* + * * 1*** * - *]" 1
62 1 22 ARG HA 1 23 GLN H 2.220 . 2.440 2.350 2.219 2.592 0.152 18 0 "[ . 1 . 2]" 1
63 1 22 ARG QB 1 23 GLN H 3.000 . 3.300 3.509 2.338 4.016 0.716 2 13 "[ +***-**** *.* **]" 1
64 1 22 ARG QG 1 23 GLN H 3.600 . 3.960 3.269 2.348 3.808 . 0 0 "[ . 1 . 2]" 1
65 1 23 GLN HA 1 24 ILE MG 3.030 . 3.630 3.732 3.506 4.181 0.551 20 1 "[ . 1 . +]" 1
66 1 23 GLN HA 1 24 ILE H 2.250 . 2.480 2.212 2.168 2.316 . 0 0 "[ . 1 . 2]" 1
67 1 23 GLN QG 1 24 ILE H 5.100 . 5.100 3.076 2.258 4.074 . 0 0 "[ . 1 . 2]" 1
68 1 23 GLN QB 1 24 ILE H 2.930 . 3.220 3.488 3.087 3.864 0.644 20 2 "[ . 1 . -+]" 1
69 1 24 ILE H 1 25 GLY H 2.560 . 2.820 2.412 2.013 2.709 . 0 0 "[ . 1 . 2]" 1
70 1 24 ILE H 1 35 CYS HA 5.100 . 5.100 3.262 2.736 3.523 . 0 0 "[ . 1 . 2]" 1
71 1 24 ILE HB 1 25 GLY H 5.100 . 5.100 4.421 4.160 4.492 . 0 0 "[ . 1 . 2]" 1
72 1 24 ILE QG 1 25 GLY H 3.100 . 3.410 3.380 2.830 3.854 0.444 18 0 "[ . 1 . 2]" 1
73 1 24 ILE MD 1 25 GLY H 3.680 . 4.420 4.546 4.421 4.641 0.221 17 0 "[ . 1 . 2]" 1
74 1 23 GLN QG 1 25 GLY H 2.620 . 2.880 3.204 2.176 3.812 0.932 11 7 "[ *- * **+ .* 2]" 1
75 1 25 GLY QA 1 34 CYS HB2 2.890 . 3.180 2.689 2.244 3.006 . 0 0 "[ . 1 . 2]" 1
76 1 25 GLY QA 1 26 THR MG 2.760 . 3.420 3.348 3.276 3.377 . 0 0 "[ . 1 . 2]" 1
77 1 25 GLY QA 1 26 THR H 2.390 . 2.630 2.321 2.277 2.340 . 0 0 "[ . 1 . 2]" 1
78 1 26 THR HA 1 33 LYS HA 2.280 . 2.510 1.814 1.746 1.968 0.054 10 0 "[ . 1 . 2]" 1
79 1 26 THR HB 1 27 CYS H 2.600 . 2.860 2.486 2.386 2.593 . 0 0 "[ . 1 . 2]" 1
80 1 26 THR MG 1 27 CYS H 5.100 . 5.100 3.605 3.522 3.737 . 0 0 "[ . 1 . 2]" 1
81 1 27 CYS HB2 1 32 VAL MG1 2.350 . 2.830 2.188 1.958 2.478 . 0 0 "[ . 1 . 2]" 1
82 1 12 CYS HB3 1 27 CYS HB3 5.100 . 5.100 2.875 2.491 3.254 . 0 0 "[ . 1 . 2]" 1
83 1 27 CYS HB2 1 28 PHE QD 3.030 . 3.330 2.981 2.580 3.577 0.247 11 0 "[ . 1 . 2]" 1
84 1 27 CYS HB3 1 28 PHE QD 3.020 . 3.320 2.868 2.089 3.400 0.080 12 0 "[ . 1 . 2]" 1
85 1 27 CYS HA 1 28 PHE H 2.520 . 2.770 2.222 2.177 2.283 . 0 0 "[ . 1 . 2]" 1
86 1 27 CYS HB3 1 28 PHE H 3.170 . 3.490 3.107 2.872 3.382 . 0 0 "[ . 1 . 2]" 1
87 1 28 PHE QD 1 32 VAL HB 2.640 . 2.900 2.207 2.071 2.354 . 0 0 "[ . 1 . 2]" 1
88 1 28 PHE QD 1 32 VAL MG2 3.010 . 3.610 1.883 1.736 2.315 0.064 7 0 "[ . 1 . 2]" 1
89 1 28 PHE QD 1 32 VAL MG1 2.780 . 3.340 2.981 2.792 3.273 . 0 0 "[ . 1 . 2]" 1
90 1 28 PHE HA 1 29 GLY H 2.500 . 2.750 2.890 2.804 3.025 0.275 1 0 "[ . 1 . 2]" 1
91 1 29 GLY QA 1 30 ARG H 2.250 . 2.480 2.176 2.155 2.195 . 0 0 "[ . 1 . 2]" 1
92 1 31 PRO QD 1 32 VAL HA 3.000 . 3.500 5.128 5.061 5.209 1.709 1 20 [+***********-*******] 1
93 1 32 VAL HA 1 33 LYS H 2.180 . 2.400 2.342 2.306 2.391 . 0 0 "[ . 1 . 2]" 1
94 1 14 PRO HA 1 33 LYS H 3.410 . 3.750 3.132 2.572 3.491 . 0 0 "[ . 1 . 2]" 1
95 1 32 VAL MG1 1 33 LYS H 2.950 . 3.550 2.173 1.897 2.326 . 0 0 "[ . 1 . 2]" 1
96 1 26 THR MG 1 33 LYS HA 2.680 . 3.220 2.886 2.114 3.579 0.359 3 0 "[ . 1 . 2]" 1
97 1 33 LYS HA 1 34 CYS H 2.280 . 2.510 2.375 2.322 2.474 . 0 0 "[ . 1 . 2]" 1
98 1 33 LYS QB 1 34 CYS H 3.160 . 3.480 2.553 2.351 2.690 . 0 0 "[ . 1 . 2]" 1
99 1 33 LYS QG 1 34 CYS H 2.990 . 3.290 3.787 3.377 4.030 0.740 6 11 "[ * *.+**** - *.* *2]" 1
100 1 26 THR MG 1 34 CYS H 3.550 . 4.270 3.560 2.907 4.247 . 0 0 "[ . 1 . 2]" 1
101 1 34 CYS HA 1 35 CYS H 2.290 . 2.520 2.289 2.201 2.394 . 0 0 "[ . 1 . 2]" 1
102 1 34 CYS HB3 1 35 CYS H 5.100 . 5.100 3.762 3.018 4.190 . 0 0 "[ . 1 . 2]" 1
103 1 11 VAL H 1 35 CYS H 3.060 . 3.370 3.183 2.612 3.869 0.499 14 0 "[ . 1 . 2]" 1
104 1 23 GLN HA 1 35 CYS HA 2.450 . 2.690 2.307 1.881 2.748 0.058 6 0 "[ . 1 . 2]" 1
105 1 24 ILE MG 1 35 CYS HA 3.350 . 4.030 4.046 3.665 4.478 0.448 10 0 "[ . 1 . 2]" 1
106 1 24 ILE QG 1 35 CYS HA 3.130 . 3.440 3.786 2.552 4.695 1.255 19 11 "[ ***. **** -*.* +2]" 1
107 1 35 CYS HA 1 36 ARG H 2.380 . 2.620 2.243 2.200 2.316 . 0 0 "[ . 1 . 2]" 1
108 1 35 CYS HB2 1 36 ARG H 4.280 . 4.710 4.002 3.722 4.295 . 0 0 "[ . 1 . 2]" 1
109 1 35 CYS HB3 1 36 ARG H 2.890 . 3.180 3.063 2.745 3.258 0.078 1 0 "[ . 1 . 2]" 1
110 1 23 GLN HA 1 36 ARG H 3.120 . 3.430 3.820 3.590 4.204 0.774 6 6 "[ - *+ **1 *. 2]" 1
111 1 22 ARG H 1 36 ARG H 3.140 . 3.450 2.791 2.285 3.435 . 0 0 "[ . 1 . 2]" 1
112 1 24 ILE MG 1 36 ARG H 5.100 . 5.100 3.549 2.722 4.262 . 0 0 "[ . 1 . 2]" 1
113 1 24 ILE MD 1 36 ARG H 5.100 . 5.100 3.714 2.944 4.481 . 0 0 "[ . 1 . 2]" 1
114 1 21 MET QG 1 36 ARG H 2.750 . 3.030 4.121 2.204 5.279 2.249 16 13 "[ ***-***** *.+ **]" 1
115 1 24 ILE MD 1 36 ARG QD 2.470 . 2.970 2.450 1.692 4.098 1.128 5 4 "[ *+ 1- .* 2]" 1
116 1 24 ILE MD 1 36 ARG QB 2.930 . 3.510 2.232 1.790 3.150 0.010 20 0 "[ . 1 . 2]" 1
117 1 24 ILE MG 1 36 ARG QB 2.790 . 3.350 2.658 2.012 3.362 0.012 12 0 "[ . 1 . 2]" 1
118 1 24 ILE MG 1 36 ARG HE 3.310 . 3.970 3.637 2.033 4.558 0.588 4 1 "[ +. 1 . 2]" 1
119 1 36 ARG HA 1 37 SER H 3.120 . 3.430 2.380 2.219 2.722 . 0 0 "[ . 1 . 2]" 1
120 1 36 ARG QB 1 37 SER H 3.660 . 4.030 3.052 2.421 3.552 . 0 0 "[ . 1 . 2]" 1
121 1 36 ARG QG 1 37 SER H 3.220 . 3.540 2.597 1.923 3.808 0.268 4 0 "[ . 1 . 2]" 1
122 1 37 SER H 1 38 TRP H 4.130 . 4.540 2.520 2.218 3.279 . 0 0 "[ . 1 . 2]" 1
123 1 36 ARG QB 1 38 TRP H 5.100 . 5.100 2.924 2.286 4.897 . 0 0 "[ . 1 . 2]" 1
124 1 36 ARG QG 1 38 TRP H . . 2.840 3.178 2.471 4.033 1.193 20 7 "[ *** 1- .* * +]" 1
125 1 36 ARG QG 1 38 TRP HZ3 5.100 . 5.100 3.847 2.447 4.940 . 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 24
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 35.738
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0662
_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 5 CYS 0.002 0.002 1 0 "[ . 1 . 2]"
1 10 GLY 0.002 0.002 1 0 "[ . 1 . 2]"
1 11 VAL 0.037 0.029 14 0 "[ . 1 . 2]"
1 13 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PRO 0.087 0.052 18 0 "[ . 1 . 2]"
1 21 MET 0.087 0.052 18 0 "[ . 1 . 2]"
1 22 ARG 0.053 0.053 20 0 "[ . 1 . 2]"
1 24 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 1.608 0.102 15 0 "[ . 1 . 2]"
1 32 VAL 1.608 0.102 15 0 "[ . 1 . 2]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 0.037 0.029 14 0 "[ . 1 . 2]"
1 36 ARG 0.053 0.053 20 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 5 CYS O 1 10 GLY H 2.000 . 2.400 2.078 1.761 2.402 0.002 1 0 "[ . 1 . 2]" 2
2 1 5 CYS O 1 10 GLY N 3.000 2.600 3.400 3.005 2.671 3.317 . 0 0 "[ . 1 . 2]" 2
3 1 11 VAL H 1 35 CYS O 2.000 . 2.400 2.166 1.871 2.400 . 0 0 "[ . 1 . 2]" 2
4 1 11 VAL N 1 35 CYS O 3.000 2.600 3.400 3.112 2.828 3.351 . 0 0 "[ . 1 . 2]" 2
5 1 13 ILE H 1 33 LYS O 2.000 . 2.400 1.986 1.803 2.201 . 0 0 "[ . 1 . 2]" 2
6 1 13 ILE N 1 33 LYS O 3.000 2.600 3.400 2.777 2.681 2.862 . 0 0 "[ . 1 . 2]" 2
7 1 18 PRO O 1 21 MET H 2.000 . 2.400 2.255 2.048 2.452 0.052 18 0 "[ . 1 . 2]" 2
8 1 18 PRO O 1 21 MET N 3.000 2.600 3.400 2.782 2.642 2.980 . 0 0 "[ . 1 . 2]" 2
9 1 22 ARG H 1 36 ARG O 2.000 . 2.400 2.263 2.078 2.453 0.053 20 0 "[ . 1 . 2]" 2
10 1 22 ARG N 1 36 ARG O 3.000 2.600 3.400 3.158 2.873 3.344 . 0 0 "[ . 1 . 2]" 2
11 1 24 ILE H 1 34 CYS O 2.000 . 2.400 1.797 1.705 1.973 . 0 0 "[ . 1 . 2]" 2
12 1 24 ILE N 1 34 CYS O 3.000 2.600 3.400 2.743 2.670 2.876 . 0 0 "[ . 1 . 2]" 2
13 1 27 CYS H 1 32 VAL O 2.000 . 2.400 1.766 1.682 1.881 . 0 0 "[ . 1 . 2]" 2
14 1 27 CYS N 1 32 VAL O 3.000 2.600 3.400 2.713 2.635 2.830 . 0 0 "[ . 1 . 2]" 2
15 1 27 CYS O 1 32 VAL H 2.000 . 2.400 2.480 2.423 2.502 0.102 15 0 "[ . 1 . 2]" 2
16 1 27 CYS O 1 32 VAL N 3.000 2.600 3.400 3.268 3.147 3.345 . 0 0 "[ . 1 . 2]" 2
17 1 13 ILE O 1 33 LYS H 2.000 . 2.400 1.977 1.808 2.193 . 0 0 "[ . 1 . 2]" 2
18 1 13 ILE O 1 33 LYS N 3.000 2.600 3.400 2.935 2.787 3.118 . 0 0 "[ . 1 . 2]" 2
19 1 25 GLY O 1 34 CYS H 2.000 . 2.400 1.825 1.701 1.914 . 0 0 "[ . 1 . 2]" 2
20 1 25 GLY O 1 34 CYS N 3.000 2.600 3.400 2.788 2.662 2.891 . 0 0 "[ . 1 . 2]" 2
21 1 11 VAL O 1 35 CYS H 2.000 . 2.400 2.128 1.831 2.429 0.029 14 0 "[ . 1 . 2]" 2
22 1 11 VAL O 1 35 CYS N 3.000 2.600 3.400 2.953 2.730 3.143 . 0 0 "[ . 1 . 2]" 2
23 1 22 ARG O 1 36 ARG H 2.000 . 2.400 2.038 1.885 2.237 . 0 0 "[ . 1 . 2]" 2
24 1 22 ARG O 1 36 ARG N 3.000 2.600 3.400 2.884 2.754 3.014 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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