NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380819 |
1ip0   |
4990 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ip0
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 188
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 2.225
_Distance_constraint_stats_list.Viol_max 0.726
_Distance_constraint_stats_list.Viol_rms 0.0646
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0118
_Distance_constraint_stats_list.Viol_average_violations_only 0.1712
_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 4 HIS 0.000 0.000 . 0 "[ ]"
1 5 PHE 0.000 0.000 . 0 "[ ]"
1 6 SER 0.000 0.000 . 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 CYS 0.000 0.000 . 0 "[ ]"
1 9 PRO 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 GLN 0.000 0.000 . 0 "[ ]"
1 12 TYR 0.896 0.726 1 1 [+]
1 13 LYS 0.223 0.223 1 0 "[ ]"
1 14 HIS 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 17 ILE 0.071 0.071 1 0 "[ ]"
1 18 LYS 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.000 0.000 . 0 "[ ]"
1 20 ARG 0.144 0.144 1 0 "[ ]"
1 21 CYS 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.084 0.084 1 0 "[ ]"
1 23 PHE 0.003 0.003 1 0 "[ ]"
1 24 VAL 0.000 0.000 . 0 "[ ]"
1 25 VAL 0.000 0.000 . 0 "[ ]"
1 26 ALA 0.252 0.252 1 0 "[ ]"
1 27 GLU 0.278 0.278 1 0 "[ ]"
1 28 GLN 0.000 0.000 . 0 "[ ]"
1 29 THR 0.000 0.000 . 0 "[ ]"
1 31 SER 0.057 0.057 1 0 "[ ]"
1 32 CYS 0.000 0.000 . 0 "[ ]"
1 33 VAL 0.000 0.000 . 0 "[ ]"
1 34 CYS 0.000 0.000 . 0 "[ ]"
1 35 ASP 0.000 0.000 . 0 "[ ]"
1 38 TYR 0.000 0.000 . 0 "[ ]"
1 39 ILE 0.000 0.000 . 0 "[ ]"
1 40 GLY 0.000 0.000 . 0 "[ ]"
1 41 ALA 0.131 0.131 1 0 "[ ]"
1 42 ARG 0.000 0.000 . 0 "[ ]"
1 43 CYS 0.000 0.000 . 0 "[ ]"
1 44 GLU 0.000 0.000 . 0 "[ ]"
1 45 ARG 0.000 0.000 . 0 "[ ]"
1 46 VAL 0.060 0.060 1 0 "[ ]"
1 47 ASP 0.000 0.000 . 0 "[ ]"
1 48 LEU 0.026 0.026 1 0 "[ ]"
1 49 PHE 0.000 0.000 . 0 "[ ]"
1 50 TYR 0.000 0.000 . 0 "[ ]"
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 4 HIS HA 1 4 HIS QB 2.960 2.460 3.460 2.506 2.506 2.506 . 0 0 "[ ]" 1
2 1 5 PHE HA 1 5 PHE HB3 2.800 2.270 3.330 2.442 2.442 2.442 . 0 0 "[ ]" 1
3 1 5 PHE HA 1 5 PHE HB2 3.300 2.800 3.800 3.040 3.040 3.040 . 0 0 "[ ]" 1
4 1 5 PHE HA 1 5 PHE HD1 2.960 2.240 3.680 2.530 2.530 2.530 . 0 0 "[ ]" 1
5 1 5 PHE HB2 1 5 PHE HD2 2.550 2.050 3.050 2.330 2.330 2.330 . 0 0 "[ ]" 1
6 1 5 PHE HB3 1 5 PHE HE1 4.350 3.700 5.000 4.814 4.814 4.814 . 0 0 "[ ]" 1
7 1 5 PHE HB3 1 5 PHE HD1 3.090 2.340 3.850 2.640 2.640 2.640 . 0 0 "[ ]" 1
8 1 6 SER HA 1 6 SER HB3 3.000 2.040 3.960 2.520 2.520 2.520 . 0 0 "[ ]" 1
9 1 6 SER HA 1 6 SER HB2 2.670 2.100 3.250 3.034 3.034 3.034 . 0 0 "[ ]" 1
10 1 9 PRO QD 1 9 PRO QG 3.340 . 4.820 1.948 1.948 1.948 . 0 0 "[ ]" 1
11 1 9 PRO HB2 1 9 PRO QD 3.140 . 4.450 3.547 3.547 3.547 . 0 0 "[ ]" 1
12 1 12 TYR HA 1 12 TYR QD 2.960 2.230 3.700 2.599 2.599 2.599 . 0 0 "[ ]" 1
13 1 12 TYR HA 1 12 TYR QB 2.700 2.420 3.230 2.510 2.510 2.510 . 0 0 "[ ]" 1
14 1 12 TYR QB 1 12 TYR QD . 2.880 3.060 2.154 2.154 2.154 0.726 1 1 [+] 1
15 1 13 LYS QB 1 13 LYS QD 2.960 . 4.220 2.174 2.174 2.174 . 0 0 "[ ]" 1
16 1 13 LYS QD 1 13 LYS QG 3.350 . 4.830 2.038 2.038 2.038 . 0 0 "[ ]" 1
17 1 14 HIS HA 1 14 HIS HB3 2.040 . 2.700 2.617 2.617 2.617 . 0 0 "[ ]" 1
18 1 14 HIS HA 1 14 HIS HB2 2.660 2.130 3.180 3.020 3.020 3.020 . 0 0 "[ ]" 1
19 1 15 TYR HA 1 15 TYR HD2 4.060 3.540 4.580 4.292 4.292 4.292 . 0 0 "[ ]" 1
20 1 15 TYR HB3 1 15 TYR HD2 2.500 . 3.060 2.333 2.333 2.333 . 0 0 "[ ]" 1
21 1 15 TYR HB2 1 15 TYR HD2 3.540 3.000 4.080 3.537 3.537 3.537 . 0 0 "[ ]" 1
22 1 15 TYR HB2 1 15 TYR HD1 2.800 2.120 3.480 2.660 2.660 2.660 . 0 0 "[ ]" 1
23 1 16 CYS HA 1 16 CYS HB3 2.500 . 3.120 2.680 2.680 2.680 . 0 0 "[ ]" 1
24 1 17 ILE HA 1 17 ILE HB 2.750 . 3.790 3.031 3.031 3.031 . 0 0 "[ ]" 1
25 1 17 ILE HA 1 17 ILE MG 3.350 . 4.890 2.434 2.434 2.434 . 0 0 "[ ]" 1
26 1 17 ILE HA 1 17 ILE MD 3.560 . 5.200 1.987 1.987 1.987 . 0 0 "[ ]" 1
27 1 17 ILE HB 1 17 ILE MG 3.470 . 5.060 2.141 2.141 2.141 . 0 0 "[ ]" 1
28 1 17 ILE HB 1 17 ILE MD 4.280 2.290 6.270 3.206 3.206 3.206 . 0 0 "[ ]" 1
29 1 18 LYS HA 1 18 LYS QG 3.540 . 5.120 3.328 3.328 3.328 . 0 0 "[ ]" 1
30 1 20 ARG HA 1 20 ARG QB 3.560 . 5.140 2.418 2.418 2.418 . 0 0 "[ ]" 1
31 1 20 ARG HA 1 20 ARG QG 3.440 . 4.960 2.400 2.400 2.400 . 0 0 "[ ]" 1
32 1 20 ARG QB 1 20 ARG QD 3.270 . 4.720 2.127 2.127 2.127 . 0 0 "[ ]" 1
33 1 21 CYS HA 1 21 CYS HB2 2.590 . 3.970 2.353 2.353 2.353 . 0 0 "[ ]" 1
34 1 22 ARG HA 1 22 ARG QB 4.120 2.260 5.970 2.469 2.469 2.469 . 0 0 "[ ]" 1
35 1 23 PHE HA 1 23 PHE HD1 2.960 2.230 3.690 2.987 2.987 2.987 . 0 0 "[ ]" 1
36 1 23 PHE HB3 1 23 PHE HD2 3.400 2.890 3.910 3.436 3.436 3.436 . 0 0 "[ ]" 1
37 1 23 PHE HB2 1 23 PHE HD2 2.390 . 2.900 2.328 2.328 2.328 . 0 0 "[ ]" 1
38 1 23 PHE HA 1 23 PHE HB2 2.520 . 3.110 2.650 2.650 2.650 . 0 0 "[ ]" 1
39 1 23 PHE HA 1 23 PHE HE1 3.820 2.880 4.760 4.763 4.763 4.763 0.003 1 0 "[ ]" 1
40 1 24 VAL HA 1 24 VAL HB 2.960 . 4.180 3.042 3.042 3.042 . 0 0 "[ ]" 1
41 1 24 VAL HA 1 24 VAL MG1 3.460 . 5.050 2.428 2.428 2.428 . 0 0 "[ ]" 1
42 1 24 VAL HA 1 24 VAL MG2 3.340 . 4.880 2.316 2.316 2.316 . 0 0 "[ ]" 1
43 1 24 VAL HB 1 24 VAL MG1 3.550 . 5.180 2.133 2.133 2.133 . 0 0 "[ ]" 1
44 1 24 VAL HB 1 24 VAL MG2 3.530 . 5.150 2.117 2.117 2.117 . 0 0 "[ ]" 1
45 1 25 VAL HA 1 25 VAL MG1 3.460 . 5.050 2.396 2.396 2.396 . 0 0 "[ ]" 1
46 1 27 GLU HA 1 27 GLU QG 2.910 . 4.120 2.176 2.176 2.176 . 0 0 "[ ]" 1
47 1 27 GLU HA 1 27 GLU QB 3.420 . 4.940 2.557 2.557 2.557 . 0 0 "[ ]" 1
48 1 28 GLN HA 1 28 GLN QG 3.110 . 4.490 2.134 2.134 2.134 . 0 0 "[ ]" 1
49 1 29 THR HA 1 29 THR MG 2.710 . 3.720 2.332 2.332 2.332 . 0 0 "[ ]" 1
50 1 29 THR HB 1 29 THR MG 3.350 . 4.890 2.131 2.131 2.131 . 0 0 "[ ]" 1
51 1 31 SER HA 1 31 SER QB 2.510 . 3.020 2.438 2.438 2.438 . 0 0 "[ ]" 1
52 1 32 CYS HA 1 32 CYS HB2 2.540 . 3.300 2.435 2.435 2.435 . 0 0 "[ ]" 1
53 1 33 VAL HA 1 33 VAL MG1 3.400 . 4.960 2.379 2.379 2.379 . 0 0 "[ ]" 1
54 1 33 VAL HA 1 33 VAL MG2 3.350 . 4.890 2.314 2.314 2.314 . 0 0 "[ ]" 1
55 1 33 VAL MG1 1 33 VAL MG2 2.850 . 4.000 2.064 2.064 2.064 . 0 0 "[ ]" 1
56 1 34 CYS HA 1 34 CYS HB3 2.670 2.050 3.290 2.541 2.541 2.541 . 0 0 "[ ]" 1
57 1 35 ASP HA 1 35 ASP HB3 2.790 2.270 3.310 2.714 2.714 2.714 . 0 0 "[ ]" 1
58 1 38 TYR HA 1 38 TYR HB3 2.830 2.020 3.640 2.708 2.708 2.708 . 0 0 "[ ]" 1
59 1 38 TYR HA 1 38 TYR HB2 2.470 . 3.210 2.297 2.297 2.297 . 0 0 "[ ]" 1
60 1 38 TYR HA 1 38 TYR HD1 3.560 2.820 4.300 4.036 4.036 4.036 . 0 0 "[ ]" 1
61 1 38 TYR HB2 1 38 TYR HD2 2.560 . 3.120 2.307 2.307 2.307 . 0 0 "[ ]" 1
62 1 39 ILE HB 1 39 ILE QG 3.770 2.090 5.450 2.405 2.405 2.405 . 0 0 "[ ]" 1
63 1 39 ILE MD 1 39 ILE QG 3.400 . 4.960 1.884 1.884 1.884 . 0 0 "[ ]" 1
64 1 42 ARG HB2 1 42 ARG QG 3.410 . 4.920 2.456 2.456 2.456 . 0 0 "[ ]" 1
65 1 42 ARG HB3 1 42 ARG QG 4.080 2.250 5.910 2.278 2.278 2.278 . 0 0 "[ ]" 1
66 1 42 ARG HA 1 42 ARG QG 3.840 2.130 5.550 2.328 2.328 2.328 . 0 0 "[ ]" 1
67 1 45 ARG HA 1 45 ARG QB 4.040 2.230 5.860 2.464 2.464 2.464 . 0 0 "[ ]" 1
68 1 45 ARG HA 1 45 ARG QG 3.860 2.140 5.580 2.274 2.274 2.274 . 0 0 "[ ]" 1
69 1 46 VAL HA 1 46 VAL MG1 3.710 2.010 5.410 3.209 3.209 3.209 . 0 0 "[ ]" 1
70 1 46 VAL HA 1 46 VAL MG2 3.770 2.040 5.500 2.229 2.229 2.229 . 0 0 "[ ]" 1
71 1 46 VAL HB 1 46 VAL MG2 3.570 . 5.210 2.146 2.146 2.146 . 0 0 "[ ]" 1
72 1 46 VAL HB 1 46 VAL MG1 3.500 . 5.110 2.144 2.144 2.144 . 0 0 "[ ]" 1
73 1 47 ASP HA 1 47 ASP HB2 2.830 . 3.950 2.662 2.662 2.662 . 0 0 "[ ]" 1
74 1 48 LEU HA 1 48 LEU QB 3.880 2.150 5.620 2.528 2.528 2.528 . 0 0 "[ ]" 1
75 1 48 LEU HA 1 48 LEU MD2 3.620 . 5.290 2.979 2.979 2.979 . 0 0 "[ ]" 1
76 1 50 TYR HA 1 50 TYR HB3 2.990 . 4.230 2.614 2.614 2.614 . 0 0 "[ ]" 1
77 1 4 HIS H 1 4 HIS HA 2.960 2.210 3.720 2.987 2.987 2.987 . 0 0 "[ ]" 1
78 1 4 HIS H 1 4 HIS QB 3.020 2.140 3.900 2.259 2.259 2.259 . 0 0 "[ ]" 1
79 1 5 PHE H 1 5 PHE HA 2.980 2.190 3.770 3.008 3.008 3.008 . 0 0 "[ ]" 1
80 1 5 PHE H 1 5 PHE HB3 2.950 2.020 3.880 3.738 3.738 3.738 . 0 0 "[ ]" 1
81 1 5 PHE H 1 5 PHE HB2 2.410 . 3.220 2.593 2.593 2.593 . 0 0 "[ ]" 1
82 1 5 PHE H 1 5 PHE HD2 3.090 2.360 3.820 2.973 2.973 2.973 . 0 0 "[ ]" 1
83 1 6 SER H 1 6 SER HA 2.970 2.200 3.740 3.002 3.002 3.002 . 0 0 "[ ]" 1
84 1 6 SER H 1 6 SER HB3 3.190 2.340 4.040 3.657 3.657 3.657 . 0 0 "[ ]" 1
85 1 6 SER H 1 6 SER HB2 3.260 2.390 4.130 2.412 2.412 2.412 . 0 0 "[ ]" 1
86 1 7 ARG H 1 7 ARG HA 3.000 2.260 3.740 2.930 2.930 2.930 . 0 0 "[ ]" 1
87 1 7 ARG H 1 7 ARG QB 2.700 2.030 3.370 2.170 2.170 2.170 . 0 0 "[ ]" 1
88 1 7 ARG H 1 7 ARG QG 3.690 2.710 4.670 3.952 3.952 3.952 . 0 0 "[ ]" 1
89 1 8 CYS H 1 8 CYS HA 2.980 2.170 3.790 2.929 2.929 2.929 . 0 0 "[ ]" 1
90 1 8 CYS H 1 8 CYS HB3 2.810 2.060 3.560 3.504 3.504 3.504 . 0 0 "[ ]" 1
91 1 8 CYS H 1 8 CYS HB2 2.520 . 3.180 2.177 2.177 2.177 . 0 0 "[ ]" 1
92 1 10 LYS H 1 10 LYS HA 2.960 2.240 3.680 2.849 2.849 2.849 . 0 0 "[ ]" 1
93 1 11 GLN H 1 11 GLN HA 2.960 2.230 3.690 2.852 2.852 2.852 . 0 0 "[ ]" 1
94 1 11 GLN H 1 11 GLN QB 2.600 2.100 3.100 2.113 2.113 2.113 . 0 0 "[ ]" 1
95 1 11 GLN H 1 11 GLN QG 3.620 2.600 4.650 3.862 3.862 3.862 . 0 0 "[ ]" 1
96 1 12 TYR H 1 12 TYR HA 2.970 2.200 3.740 2.988 2.988 2.988 . 0 0 "[ ]" 1
97 1 12 TYR H 1 12 TYR QB 3.120 2.300 3.330 2.130 2.130 2.130 0.170 1 0 "[ ]" 1
98 1 13 LYS H 1 13 LYS HA 2.960 2.230 3.690 2.961 2.961 2.961 . 0 0 "[ ]" 1
99 1 13 LYS H 1 13 LYS QB 2.910 2.270 3.550 2.047 2.047 2.047 0.223 1 0 "[ ]" 1
100 1 13 LYS H 1 13 LYS QD 3.630 2.610 4.660 3.604 3.604 3.604 . 0 0 "[ ]" 1
101 1 13 LYS H 1 13 LYS QG 4.070 2.900 5.240 3.237 3.237 3.237 . 0 0 "[ ]" 1
102 1 14 HIS H 1 14 HIS HB3 3.090 2.500 3.670 3.508 3.508 3.508 . 0 0 "[ ]" 1
103 1 14 HIS H 1 14 HIS HB2 2.500 . 3.000 2.173 2.173 2.173 . 0 0 "[ ]" 1
104 1 15 TYR H 1 15 TYR HA 2.960 2.220 3.710 2.937 2.937 2.937 . 0 0 "[ ]" 1
105 1 15 TYR H 1 15 TYR HB3 3.000 2.240 3.760 2.880 2.880 2.880 . 0 0 "[ ]" 1
106 1 15 TYR H 1 15 TYR HB2 3.010 2.250 3.780 3.560 3.560 3.560 . 0 0 "[ ]" 1
107 1 15 TYR H 1 15 TYR HD2 3.310 2.460 4.160 2.836 2.836 2.836 . 0 0 "[ ]" 1
108 1 16 CYS H 1 16 CYS HA 2.970 2.190 3.760 2.986 2.986 2.986 . 0 0 "[ ]" 1
109 1 16 CYS H 1 16 CYS HB3 3.290 2.700 3.870 3.680 3.680 3.680 . 0 0 "[ ]" 1
110 1 16 CYS H 1 16 CYS HB2 2.550 2.030 3.060 2.587 2.587 2.587 . 0 0 "[ ]" 1
111 1 17 ILE H 1 17 ILE HA 2.960 2.240 3.680 2.905 2.905 2.905 . 0 0 "[ ]" 1
112 1 17 ILE H 1 17 ILE HB 2.520 . 3.100 2.278 2.278 2.278 . 0 0 "[ ]" 1
113 1 17 ILE H 1 17 ILE MD 5.090 3.450 6.730 3.379 3.379 3.379 0.071 1 0 "[ ]" 1
114 1 17 ILE H 1 17 ILE MG 4.900 3.350 6.440 3.697 3.697 3.697 . 0 0 "[ ]" 1
115 1 18 LYS H 1 18 LYS HA 2.980 2.190 3.770 2.993 2.993 2.993 . 0 0 "[ ]" 1
116 1 18 LYS H 1 18 LYS QB 2.960 2.080 3.850 2.655 2.655 2.655 . 0 0 "[ ]" 1
117 1 18 LYS H 1 18 LYS QD 3.230 2.250 4.210 3.271 3.271 3.271 . 0 0 "[ ]" 1
118 1 19 GLY H 1 19 GLY HA3 2.540 2.010 3.070 2.689 2.689 2.689 . 0 0 "[ ]" 1
119 1 19 GLY H 1 19 GLY HA2 3.040 2.450 3.630 2.954 2.954 2.954 . 0 0 "[ ]" 1
120 1 20 ARG H 1 20 ARG HA 2.970 2.190 3.760 2.965 2.965 2.965 . 0 0 "[ ]" 1
121 1 20 ARG H 1 20 ARG QB 3.460 2.400 4.520 2.256 2.256 2.256 0.144 1 0 "[ ]" 1
122 1 20 ARG H 1 20 ARG QG 3.370 2.350 4.390 2.490 2.490 2.490 . 0 0 "[ ]" 1
123 1 21 CYS H 1 21 CYS HA 2.980 2.210 3.750 2.948 2.948 2.948 . 0 0 "[ ]" 1
124 1 21 CYS H 1 21 CYS HB3 2.670 2.090 3.260 2.751 2.751 2.751 . 0 0 "[ ]" 1
125 1 21 CYS H 1 21 CYS HB2 3.490 2.900 4.080 3.560 3.560 3.560 . 0 0 "[ ]" 1
126 1 22 ARG H 1 22 ARG QB 3.630 2.470 4.790 2.386 2.386 2.386 0.084 1 0 "[ ]" 1
127 1 23 PHE H 1 23 PHE HB3 3.000 2.200 3.800 2.734 2.734 2.734 . 0 0 "[ ]" 1
128 1 23 PHE H 1 23 PHE HB2 3.080 2.300 3.860 2.405 2.405 2.405 . 0 0 "[ ]" 1
129 1 23 PHE H 1 23 PHE HD1 3.860 2.840 4.880 4.757 4.757 4.757 . 0 0 "[ ]" 1
130 1 24 VAL H 1 24 VAL HB 2.700 . 3.400 2.418 2.418 2.418 . 0 0 "[ ]" 1
131 1 24 VAL H 1 24 VAL MG2 2.770 . 3.840 2.384 2.384 2.384 . 0 0 "[ ]" 1
132 1 25 VAL H 1 25 VAL HA 2.970 2.220 3.720 2.926 2.926 2.926 . 0 0 "[ ]" 1
133 1 25 VAL H 1 25 VAL HB 2.330 . 2.920 2.336 2.336 2.336 . 0 0 "[ ]" 1
134 1 25 VAL H 1 25 VAL MG1 3.600 2.580 4.620 3.718 3.718 3.718 . 0 0 "[ ]" 1
135 1 25 VAL H 1 25 VAL MG2 2.830 . 3.840 2.219 2.219 2.219 . 0 0 "[ ]" 1
136 1 26 ALA H 1 26 ALA HA 2.960 2.230 3.690 2.814 2.814 2.814 . 0 0 "[ ]" 1
137 1 26 ALA H 1 26 ALA MB 3.480 2.430 4.530 2.178 2.178 2.178 0.252 1 0 "[ ]" 1
138 1 27 GLU H 1 27 GLU HA 2.970 2.210 3.730 2.997 2.997 2.997 . 0 0 "[ ]" 1
139 1 27 GLU H 1 27 GLU QB 3.560 2.500 4.620 2.222 2.222 2.222 0.278 1 0 "[ ]" 1
140 1 27 GLU H 1 27 GLU QG 3.580 2.510 4.650 3.823 3.823 3.823 . 0 0 "[ ]" 1
141 1 28 GLN H 1 28 GLN HA 2.960 2.230 3.690 2.724 2.724 2.724 . 0 0 "[ ]" 1
142 1 28 GLN H 1 28 GLN QG 3.690 2.640 4.740 3.845 3.845 3.845 . 0 0 "[ ]" 1
143 1 29 THR H 1 29 THR HA 2.970 2.190 3.760 2.980 2.980 2.980 . 0 0 "[ ]" 1
144 1 29 THR H 1 29 THR HB 2.940 2.170 3.710 2.759 2.759 2.759 . 0 0 "[ ]" 1
145 1 29 THR H 1 29 THR MG 3.740 2.500 4.980 3.914 3.914 3.914 . 0 0 "[ ]" 1
146 1 31 SER H 1 31 SER HA 2.960 2.230 3.690 3.009 3.009 3.009 . 0 0 "[ ]" 1
147 1 31 SER H 1 31 SER QB 3.450 2.450 4.450 2.393 2.393 2.393 0.057 1 0 "[ ]" 1
148 1 32 CYS H 1 32 CYS HA 2.980 2.190 3.770 2.992 2.992 2.992 . 0 0 "[ ]" 1
149 1 32 CYS H 1 32 CYS HB3 2.790 2.060 3.520 2.366 2.366 2.366 . 0 0 "[ ]" 1
150 1 33 VAL H 1 33 VAL HB 2.500 2.010 2.980 2.455 2.455 2.455 . 0 0 "[ ]" 1
151 1 33 VAL H 1 33 VAL MG2 3.730 . 5.760 2.647 2.647 2.647 . 0 0 "[ ]" 1
152 1 34 CYS H 1 34 CYS HA 2.980 2.210 3.750 2.928 2.928 2.928 . 0 0 "[ ]" 1
153 1 34 CYS H 1 34 CYS HB3 3.480 2.730 4.230 3.536 3.536 3.536 . 0 0 "[ ]" 1
154 1 34 CYS H 1 34 CYS HB2 2.430 . 3.100 2.270 2.270 2.270 . 0 0 "[ ]" 1
155 1 35 ASP H 1 35 ASP HA 2.970 2.200 3.740 2.855 2.855 2.855 . 0 0 "[ ]" 1
156 1 35 ASP H 1 35 ASP HB2 2.330 . 3.090 2.069 2.069 2.069 . 0 0 "[ ]" 1
157 1 38 TYR H 1 38 TYR HA 2.980 2.190 3.770 2.998 2.998 2.998 . 0 0 "[ ]" 1
158 1 38 TYR H 1 38 TYR HB3 2.540 . 3.290 2.447 2.447 2.447 . 0 0 "[ ]" 1
159 1 38 TYR H 1 38 TYR HB2 3.690 2.940 4.440 3.666 3.666 3.666 . 0 0 "[ ]" 1
160 1 38 TYR H 1 38 TYR HD1 2.380 . 3.030 1.968 1.968 1.968 . 0 0 "[ ]" 1
161 1 39 ILE H 1 39 ILE HA 2.980 2.190 3.770 2.989 2.989 2.989 . 0 0 "[ ]" 1
162 1 39 ILE H 1 39 ILE QG 3.100 2.160 4.040 3.006 3.006 3.006 . 0 0 "[ ]" 1
163 1 40 GLY H 1 40 GLY HA3 3.010 2.300 3.720 2.977 2.977 2.977 . 0 0 "[ ]" 1
164 1 40 GLY H 1 40 GLY HA2 2.490 . 3.070 2.429 2.429 2.429 . 0 0 "[ ]" 1
165 1 41 ALA H 1 41 ALA HA 2.960 2.230 3.700 2.908 2.908 2.908 . 0 0 "[ ]" 1
166 1 41 ALA H 1 41 ALA MB 3.310 2.300 4.320 2.169 2.169 2.169 0.131 1 0 "[ ]" 1
167 1 42 ARG H 1 42 ARG HB3 3.560 3.030 4.090 3.537 3.537 3.537 . 0 0 "[ ]" 1
168 1 42 ARG H 1 42 ARG HB2 2.440 . 2.950 2.219 2.219 2.219 . 0 0 "[ ]" 1
169 1 43 CYS H 1 43 CYS HA 2.560 2.030 3.090 2.343 2.343 2.343 . 0 0 "[ ]" 1
170 1 44 GLU H 1 44 GLU HA 2.980 2.190 3.770 2.992 2.992 2.992 . 0 0 "[ ]" 1
171 1 45 ARG H 1 45 ARG HA 2.960 2.220 3.710 2.933 2.933 2.933 . 0 0 "[ ]" 1
172 1 45 ARG H 1 45 ARG QG 3.580 . 5.160 2.613 2.613 2.613 . 0 0 "[ ]" 1
173 1 46 VAL H 1 46 VAL HA 2.980 2.210 3.750 2.981 2.981 2.981 . 0 0 "[ ]" 1
174 1 46 VAL H 1 46 VAL HB 2.750 2.200 3.300 3.085 3.085 3.085 . 0 0 "[ ]" 1
175 1 46 VAL H 1 46 VAL MG1 3.050 2.280 3.820 2.220 2.220 2.220 0.060 1 0 "[ ]" 1
176 1 46 VAL H 1 46 VAL MG2 3.810 2.760 4.860 3.965 3.965 3.965 . 0 0 "[ ]" 1
177 1 47 ASP H 1 47 ASP HA 2.970 2.200 3.740 3.002 3.002 3.002 . 0 0 "[ ]" 1
178 1 47 ASP H 1 47 ASP HB3 2.870 2.330 3.400 2.797 2.797 2.797 . 0 0 "[ ]" 1
179 1 47 ASP H 1 47 ASP HB2 2.580 2.040 3.130 2.549 2.549 2.549 . 0 0 "[ ]" 1
180 1 48 LEU H 1 48 LEU QB 3.540 2.470 4.610 2.726 2.726 2.726 . 0 0 "[ ]" 1
181 1 48 LEU H 1 48 LEU MD1 4.580 3.160 6.000 4.557 4.557 4.557 . 0 0 "[ ]" 1
182 1 48 LEU H 1 48 LEU HG 3.590 2.700 4.470 4.496 4.496 4.496 0.026 1 0 "[ ]" 1
183 1 49 PHE H 1 49 PHE HA 2.960 2.220 3.710 2.964 2.964 2.964 . 0 0 "[ ]" 1
184 1 49 PHE H 1 49 PHE HB3 3.570 3.030 4.110 3.438 3.438 3.438 . 0 0 "[ ]" 1
185 1 49 PHE H 1 49 PHE HB2 2.580 . 3.190 2.103 2.103 2.103 . 0 0 "[ ]" 1
186 1 50 TYR H 1 50 TYR HA 2.960 2.210 3.720 2.962 2.962 2.962 . 0 0 "[ ]" 1
187 1 50 TYR H 1 50 TYR HB3 3.060 2.270 3.850 3.513 3.513 3.513 . 0 0 "[ ]" 1
188 1 50 TYR H 1 50 TYR HB2 2.920 2.180 3.660 2.182 2.182 2.182 . 0 0 "[ ]" 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 122
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 1.345
_Distance_constraint_stats_list.Viol_max 0.478
_Distance_constraint_stats_list.Viol_rms 0.0554
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.0960
_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 3 GLY 0.000 0.000 . 0 "[ ]"
1 4 HIS 0.016 0.016 1 0 "[ ]"
1 5 PHE 0.069 0.030 1 0 "[ ]"
1 6 SER 0.053 0.030 1 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 CYS 0.000 0.000 . 0 "[ ]"
1 9 PRO 0.000 0.000 . 0 "[ ]"
1 11 GLN 0.000 0.000 . 0 "[ ]"
1 12 TYR 0.000 0.000 . 0 "[ ]"
1 13 LYS 0.000 0.000 . 0 "[ ]"
1 14 HIS 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 17 ILE 0.091 0.091 1 0 "[ ]"
1 18 LYS 0.091 0.091 1 0 "[ ]"
1 19 GLY 0.000 0.000 . 0 "[ ]"
1 20 ARG 0.317 0.317 1 0 "[ ]"
1 21 CYS 0.317 0.317 1 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 PHE 0.012 0.012 1 0 "[ ]"
1 24 VAL 0.012 0.012 1 0 "[ ]"
1 25 VAL 0.478 0.478 1 0 "[ ]"
1 26 ALA 0.522 0.478 1 0 "[ ]"
1 27 GLU 0.045 0.045 1 0 "[ ]"
1 28 GLN 0.000 0.000 . 0 "[ ]"
1 29 THR 0.000 0.000 . 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 SER 0.000 0.000 . 0 "[ ]"
1 32 CYS 0.002 0.002 1 0 "[ ]"
1 33 VAL 0.002 0.002 1 0 "[ ]"
1 34 CYS 0.000 0.000 . 0 "[ ]"
1 35 ASP 0.000 0.000 . 0 "[ ]"
1 36 GLU 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.064 0.064 1 0 "[ ]"
1 38 TYR 0.065 0.064 1 0 "[ ]"
1 39 ILE 0.038 0.036 1 0 "[ ]"
1 40 GLY 0.036 0.036 1 0 "[ ]"
1 41 ALA 0.000 0.000 . 0 "[ ]"
1 42 ARG 0.000 0.000 . 0 "[ ]"
1 43 CYS 0.000 0.000 . 0 "[ ]"
1 44 GLU 0.000 0.000 . 0 "[ ]"
1 45 ARG 0.000 0.000 . 0 "[ ]"
1 46 VAL 0.231 0.193 1 0 "[ ]"
1 47 ASP 0.231 0.193 1 0 "[ ]"
1 48 LEU 0.000 0.000 . 0 "[ ]"
1 49 PHE 0.000 0.000 . 0 "[ ]"
1 50 TYR 0.000 0.000 . 0 "[ ]"
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 4 HIS HA 1 5 PHE HD2 4.040 3.140 4.940 4.956 4.956 4.956 0.016 1 0 "[ ]" 2
2 1 8 CYS HA 1 9 PRO QD 2.090 . 2.640 1.954 1.954 1.954 . 0 0 "[ ]" 2
3 1 11 GLN QB 1 12 TYR QD 3.620 2.070 5.230 2.974 2.974 2.974 . 0 0 "[ ]" 2
4 1 15 TYR HD1 1 16 CYS HB2 2.600 . 3.210 2.099 2.099 2.099 . 0 0 "[ ]" 2
5 1 15 TYR HD1 1 16 CYS HB3 4.060 3.460 4.660 3.641 3.641 3.641 . 0 0 "[ ]" 2
6 1 23 PHE HD1 1 24 VAL HA 3.890 3.340 4.440 3.996 3.996 3.996 . 0 0 "[ ]" 2
7 1 29 THR HA 1 30 PRO QD 2.090 . 2.640 2.092 2.092 2.092 . 0 0 "[ ]" 2
8 1 34 CYS HB3 1 35 ASP HB2 3.650 2.100 5.190 4.110 4.110 4.110 . 0 0 "[ ]" 2
9 1 35 ASP HA 1 36 GLU HA 4.420 3.900 4.940 4.462 4.462 4.462 . 0 0 "[ ]" 2
10 1 3 GLY QA 1 4 HIS H 3.210 2.270 4.150 2.436 2.436 2.436 . 0 0 "[ ]" 2
11 1 4 HIS HA 1 5 PHE H 2.500 . 3.110 2.576 2.576 2.576 . 0 0 "[ ]" 2
12 1 4 HIS H 1 5 PHE H 2.990 2.420 3.570 3.570 3.570 3.570 . 0 0 "[ ]" 2
13 1 5 PHE HA 1 6 SER H 2.570 . 3.220 2.880 2.880 2.880 . 0 0 "[ ]" 2
14 1 5 PHE HB3 1 6 SER H 2.550 . 3.140 2.008 2.008 2.008 . 0 0 "[ ]" 2
15 1 5 PHE HB2 1 6 SER H 2.060 . 2.730 2.753 2.753 2.753 0.023 1 0 "[ ]" 2
16 1 5 PHE HD2 1 6 SER H 4.000 2.990 5.010 5.040 5.040 5.040 0.030 1 0 "[ ]" 2
17 1 6 SER HA 1 7 ARG H 2.720 2.200 3.240 2.202 2.202 2.202 . 0 0 "[ ]" 2
18 1 6 SER HB3 1 7 ARG H 3.150 2.600 3.690 3.512 3.512 3.512 . 0 0 "[ ]" 2
19 1 6 SER HB2 1 7 ARG H 3.860 3.300 4.420 4.338 4.338 4.338 . 0 0 "[ ]" 2
20 1 7 ARG HA 1 8 CYS H 2.210 . 2.720 2.260 2.260 2.260 . 0 0 "[ ]" 2
21 1 7 ARG QB 1 8 CYS H 3.970 3.070 4.880 3.631 3.631 3.631 . 0 0 "[ ]" 2
22 1 7 ARG H 1 8 CYS H 4.020 3.140 4.900 4.639 4.639 4.639 . 0 0 "[ ]" 2
23 1 11 GLN H 1 12 TYR H 2.750 . 3.550 2.736 2.736 2.736 . 0 0 "[ ]" 2
24 1 12 TYR H 1 13 LYS H 2.530 . 3.220 2.402 2.402 2.402 . 0 0 "[ ]" 2
25 1 11 GLN HA 1 12 TYR H 3.590 2.960 4.220 3.561 3.561 3.561 . 0 0 "[ ]" 2
26 1 11 GLN QB 1 12 TYR H 3.460 2.270 4.650 2.669 2.669 2.669 . 0 0 "[ ]" 2
27 1 12 TYR HA 1 13 LYS H 3.540 2.640 4.440 3.319 3.319 3.319 . 0 0 "[ ]" 2
28 1 13 LYS QB 1 14 HIS H 4.200 2.270 6.130 3.932 3.932 3.932 . 0 0 "[ ]" 2
29 1 13 LYS HA 1 14 HIS H 2.740 2.100 3.370 2.738 2.738 2.738 . 0 0 "[ ]" 2
30 1 13 LYS H 1 14 HIS H 3.440 2.800 4.080 3.428 3.428 3.428 . 0 0 "[ ]" 2
31 1 14 HIS H 1 15 TYR H 2.580 . 3.260 2.362 2.362 2.362 . 0 0 "[ ]" 2
32 1 14 HIS HA 1 15 TYR H 3.250 2.420 4.080 3.462 3.462 3.462 . 0 0 "[ ]" 2
33 1 14 HIS HB3 1 15 TYR H 3.350 2.810 3.890 3.828 3.828 3.828 . 0 0 "[ ]" 2
34 1 15 TYR HA 1 16 CYS H 3.560 3.010 4.100 3.448 3.448 3.448 . 0 0 "[ ]" 2
35 1 15 TYR HB3 1 16 CYS H 4.470 3.950 4.990 4.400 4.400 4.400 . 0 0 "[ ]" 2
36 1 15 TYR HB2 1 16 CYS H 3.670 3.090 4.250 4.061 4.061 4.061 . 0 0 "[ ]" 2
37 1 15 TYR HD1 1 16 CYS H 2.580 2.010 3.150 2.865 2.865 2.865 . 0 0 "[ ]" 2
38 1 15 TYR H 1 16 CYS H 2.390 . 2.910 2.467 2.467 2.467 . 0 0 "[ ]" 2
39 1 16 CYS HA 1 17 ILE H 2.300 . 2.890 2.221 2.221 2.221 . 0 0 "[ ]" 2
40 1 16 CYS HB3 1 17 ILE H 3.880 3.320 4.430 3.781 3.781 3.781 . 0 0 "[ ]" 2
41 1 16 CYS HB2 1 17 ILE H 4.530 3.950 5.110 4.566 4.566 4.566 . 0 0 "[ ]" 2
42 1 17 ILE H 1 18 LYS H 3.240 2.700 3.780 2.907 2.907 2.907 . 0 0 "[ ]" 2
43 1 17 ILE HA 1 18 LYS H 3.590 3.070 4.110 3.614 3.614 3.614 . 0 0 "[ ]" 2
44 1 17 ILE MG 1 18 LYS H 3.540 2.770 4.310 2.679 2.679 2.679 0.091 1 0 "[ ]" 2
45 1 18 LYS HA 1 19 GLY H 2.720 2.100 3.340 2.687 2.687 2.687 . 0 0 "[ ]" 2
46 1 19 GLY HA3 1 20 ARG H 3.090 2.590 3.680 3.077 3.077 3.077 . 0 0 "[ ]" 2
47 1 19 GLY HA2 1 20 ARG H 2.360 . 2.880 2.239 2.239 2.239 . 0 0 "[ ]" 2
48 1 20 ARG HA 1 21 CYS H 2.500 . 3.080 2.622 2.622 2.622 . 0 0 "[ ]" 2
49 1 20 ARG QB 1 21 CYS H 3.710 2.560 4.860 2.243 2.243 2.243 0.317 1 0 "[ ]" 2
50 1 20 ARG QG 1 21 CYS H 4.000 2.900 5.100 3.782 3.782 3.782 . 0 0 "[ ]" 2
51 1 21 CYS HA 1 22 ARG H 2.350 . 2.850 2.240 2.240 2.240 . 0 0 "[ ]" 2
52 1 21 CYS HB3 1 22 ARG H 3.760 3.170 4.350 4.298 4.298 4.298 . 0 0 "[ ]" 2
53 1 22 ARG HA 1 23 PHE H 2.220 . 2.740 2.224 2.224 2.224 . 0 0 "[ ]" 2
54 1 23 PHE HA 1 24 VAL H 2.240 . 2.770 2.219 2.219 2.219 . 0 0 "[ ]" 2
55 1 23 PHE HD1 1 24 VAL H 3.440 2.870 4.010 2.858 2.858 2.858 0.012 1 0 "[ ]" 2
56 1 24 VAL HA 1 25 VAL H 2.280 . 2.790 2.209 2.209 2.209 . 0 0 "[ ]" 2
57 1 26 ALA H 1 27 GLU H 2.860 . 3.730 2.968 2.968 2.968 . 0 0 "[ ]" 2
58 1 25 VAL HA 1 26 ALA H 3.680 3.140 4.220 3.620 3.620 3.620 . 0 0 "[ ]" 2
59 1 25 VAL MG1 1 26 ALA H 4.330 3.500 5.160 3.022 3.022 3.022 0.478 1 0 "[ ]" 2
60 1 25 VAL H 1 26 ALA H 2.690 2.180 3.200 2.724 2.724 2.724 . 0 0 "[ ]" 2
61 1 26 ALA MB 1 27 GLU H 2.970 2.240 3.700 2.195 2.195 2.195 0.045 1 0 "[ ]" 2
62 1 26 ALA HA 1 27 GLU H 3.590 3.020 4.160 3.579 3.579 3.579 . 0 0 "[ ]" 2
63 1 27 GLU HA 1 28 GLN H 2.450 . 3.000 2.304 2.304 2.304 . 0 0 "[ ]" 2
64 1 27 GLU H 1 28 GLN H 3.600 3.060 4.140 3.986 3.986 3.986 . 0 0 "[ ]" 2
65 1 28 GLN H 1 29 THR H 4.250 3.710 4.790 4.303 4.303 4.303 . 0 0 "[ ]" 2
66 1 28 GLN HA 1 29 THR H 2.340 . 2.880 2.286 2.286 2.286 . 0 0 "[ ]" 2
67 1 30 PRO HA 1 31 SER H 2.380 . 2.930 2.269 2.269 2.269 . 0 0 "[ ]" 2
68 1 31 SER HA 1 32 CYS H 2.310 . 2.810 2.209 2.209 2.209 . 0 0 "[ ]" 2
69 1 31 SER QB 1 32 CYS H 3.350 2.460 4.230 3.371 3.371 3.371 . 0 0 "[ ]" 2
70 1 32 CYS HA 1 33 VAL H 2.130 . 2.660 2.205 2.205 2.205 . 0 0 "[ ]" 2
71 1 32 CYS HB2 1 33 VAL H 3.500 2.700 4.290 4.292 4.292 4.292 0.002 1 0 "[ ]" 2
72 1 32 CYS H 1 33 VAL H 4.360 3.270 5.450 4.471 4.471 4.471 . 0 0 "[ ]" 2
73 1 34 CYS H 1 35 ASP H 4.630 4.100 5.170 4.668 4.668 4.668 . 0 0 "[ ]" 2
74 1 33 VAL HA 1 34 CYS H 2.470 . 2.940 2.224 2.224 2.224 . 0 0 "[ ]" 2
75 1 33 VAL MG1 1 34 CYS H 3.250 2.220 4.290 3.161 3.161 3.161 . 0 0 "[ ]" 2
76 1 34 CYS HA 1 35 ASP H 2.320 . 2.840 2.426 2.426 2.426 . 0 0 "[ ]" 2
77 1 34 CYS HB3 1 35 ASP H 2.960 2.390 3.530 2.624 2.624 2.624 . 0 0 "[ ]" 2
78 1 34 CYS HB2 1 35 ASP H 4.080 3.500 4.660 3.822 3.822 3.822 . 0 0 "[ ]" 2
79 1 35 ASP H 1 36 GLU H 4.690 4.150 5.230 4.638 4.638 4.638 . 0 0 "[ ]" 2
80 1 35 ASP HA 1 36 GLU H 2.220 . 2.740 2.224 2.224 2.224 . 0 0 "[ ]" 2
81 1 35 ASP HB3 1 36 GLU H 3.600 2.750 4.450 3.443 3.443 3.443 . 0 0 "[ ]" 2
82 1 37 GLY H 1 38 TYR HD1 3.280 . 4.630 4.694 4.694 4.694 0.064 1 0 "[ ]" 2
83 1 37 GLY H 1 38 TYR H 2.960 2.460 3.470 3.201 3.201 3.201 . 0 0 "[ ]" 2
84 1 37 GLY QA 1 38 TYR H 3.440 2.380 4.500 2.767 2.767 2.767 . 0 0 "[ ]" 2
85 1 38 TYR HA 1 39 ILE H 2.540 . 3.090 2.477 2.477 2.477 . 0 0 "[ ]" 2
86 1 38 TYR HB3 1 39 ILE H 3.930 3.400 4.450 4.091 4.091 4.091 . 0 0 "[ ]" 2
87 1 38 TYR HB2 1 39 ILE H 2.680 2.090 3.270 2.862 2.862 2.862 . 0 0 "[ ]" 2
88 1 38 TYR HD2 1 39 ILE H 3.800 3.280 4.320 3.278 3.278 3.278 0.002 1 0 "[ ]" 2
89 1 39 ILE HA 1 40 GLY H 2.330 . 2.860 2.388 2.388 2.388 . 0 0 "[ ]" 2
90 1 39 ILE HB 1 40 GLY H 4.080 3.500 4.660 3.886 3.886 3.886 . 0 0 "[ ]" 2
91 1 39 ILE QG 1 40 GLY H 4.090 3.060 5.130 4.001 4.001 4.001 . 0 0 "[ ]" 2
92 1 39 ILE MG 1 40 GLY H 3.210 2.160 4.270 2.124 2.124 2.124 0.036 1 0 "[ ]" 2
93 1 40 GLY HA3 1 41 ALA H 3.050 2.490 3.610 2.897 2.897 2.897 . 0 0 "[ ]" 2
94 1 40 GLY HA2 1 41 ALA H 2.500 . 3.030 2.346 2.346 2.346 . 0 0 "[ ]" 2
95 1 40 GLY H 1 41 ALA H 4.070 3.550 4.580 4.294 4.294 4.294 . 0 0 "[ ]" 2
96 1 41 ALA H 1 42 ARG H 2.560 2.050 3.070 2.606 2.606 2.606 . 0 0 "[ ]" 2
97 1 41 ALA HA 1 42 ARG H 3.500 3.000 4.000 3.584 3.584 3.584 . 0 0 "[ ]" 2
98 1 41 ALA MB 1 42 ARG H 3.420 2.290 4.550 2.424 2.424 2.424 . 0 0 "[ ]" 2
99 1 42 ARG H 1 43 CYS HA 4.190 3.100 5.270 4.930 4.930 4.930 . 0 0 "[ ]" 2
100 1 42 ARG H 1 43 CYS H 2.650 2.150 3.240 2.830 2.830 2.830 . 0 0 "[ ]" 2
101 1 42 ARG HA 1 43 CYS H 3.200 2.680 3.720 3.074 3.074 3.074 . 0 0 "[ ]" 2
102 1 43 CYS HA 1 44 GLU H 2.800 2.270 3.320 2.695 2.695 2.695 . 0 0 "[ ]" 2
103 1 43 CYS H 1 44 GLU H 2.880 2.330 3.420 2.944 2.944 2.944 . 0 0 "[ ]" 2
104 1 44 GLU H 1 45 ARG H 2.350 . 2.910 2.328 2.328 2.328 . 0 0 "[ ]" 2
105 1 44 GLU HA 1 45 ARG H 3.510 2.970 4.050 3.602 3.602 3.602 . 0 0 "[ ]" 2
106 1 44 GLU QG 1 45 ARG H 3.390 . 4.870 4.051 4.051 4.051 . 0 0 "[ ]" 2
107 1 45 ARG QB 1 46 VAL H 4.080 2.220 5.950 2.431 2.431 2.431 . 0 0 "[ ]" 2
108 1 45 ARG HA 1 46 VAL H 2.370 . 2.950 2.515 2.515 2.515 . 0 0 "[ ]" 2
109 1 45 ARG QG 1 46 VAL H 3.670 2.540 4.800 3.598 3.598 3.598 . 0 0 "[ ]" 2
110 1 46 VAL H 1 47 ASP H 4.340 3.660 5.020 4.436 4.436 4.436 . 0 0 "[ ]" 2
111 1 47 ASP H 1 48 LEU H 3.230 2.670 3.790 2.870 2.870 2.870 . 0 0 "[ ]" 2
112 1 46 VAL HA 1 47 ASP H 2.340 . 2.860 2.318 2.318 2.318 . 0 0 "[ ]" 2
113 1 46 VAL HB 1 47 ASP H 3.250 2.420 4.080 4.119 4.119 4.119 0.039 1 0 "[ ]" 2
114 1 46 VAL MG2 1 47 ASP H 3.590 2.440 4.740 2.247 2.247 2.247 0.193 1 0 "[ ]" 2
115 1 47 ASP HA 1 48 LEU H 3.020 2.400 3.640 2.913 2.913 2.913 . 0 0 "[ ]" 2
116 1 47 ASP HB2 1 48 LEU H 4.010 2.920 5.100 4.522 4.522 4.522 . 0 0 "[ ]" 2
117 1 48 LEU HA 1 49 PHE H 2.850 2.140 3.560 2.235 2.235 2.235 . 0 0 "[ ]" 2
118 1 48 LEU MD2 1 49 PHE H 4.380 2.960 5.800 3.394 3.394 3.394 . 0 0 "[ ]" 2
119 1 49 PHE H 1 50 TYR H 3.170 2.360 3.980 2.549 2.549 2.549 . 0 0 "[ ]" 2
120 1 49 PHE HA 1 50 TYR H 3.580 . 5.280 3.601 3.601 3.601 . 0 0 "[ ]" 2
121 1 49 PHE HB2 1 50 TYR H 3.190 2.370 4.010 2.522 2.522 2.522 . 0 0 "[ ]" 2
122 1 49 PHE HB3 1 50 TYR H 3.600 2.080 5.120 2.867 2.867 2.867 . 0 0 "[ ]" 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 75
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.337
_Distance_constraint_stats_list.Viol_max 0.184
_Distance_constraint_stats_list.Viol_rms 0.0223
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0421
_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 PHE 0.017 0.017 1 0 "[ ]"
1 6 SER 0.000 0.000 . 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 CYS 0.017 0.017 1 0 "[ ]"
1 13 LYS 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.065 0.034 1 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 17 ILE 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.184 0.184 1 0 "[ ]"
1 19 GLY 0.021 0.021 1 0 "[ ]"
1 20 ARG 0.017 0.017 1 0 "[ ]"
1 21 CYS 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 PHE 0.034 0.034 1 0 "[ ]"
1 24 VAL 0.017 0.017 1 0 "[ ]"
1 25 VAL 0.000 0.000 . 0 "[ ]"
1 28 GLN 0.000 0.000 . 0 "[ ]"
1 29 THR 0.000 0.000 . 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 SER 0.000 0.000 . 0 "[ ]"
1 32 CYS 0.031 0.031 1 0 "[ ]"
1 33 VAL 0.000 0.000 . 0 "[ ]"
1 34 CYS 0.000 0.000 . 0 "[ ]"
1 35 ASP 0.000 0.000 . 0 "[ ]"
1 38 TYR 0.207 0.184 1 0 "[ ]"
1 39 ILE 0.031 0.031 1 0 "[ ]"
1 42 ARG 0.000 0.000 . 0 "[ ]"
1 43 CYS 0.000 0.000 . 0 "[ ]"
1 44 GLU 0.000 0.000 . 0 "[ ]"
1 45 ARG 0.031 0.031 1 0 "[ ]"
1 46 VAL 0.000 0.000 . 0 "[ ]"
1 47 ASP 0.002 0.002 1 0 "[ ]"
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 PHE HE1 1 24 VAL MG1 3.350 . 5.000 2.508 2.508 2.508 . 0 0 "[ ]" 3
2 1 5 PHE HE1 1 24 VAL MG2 3.790 . 5.880 3.376 3.376 3.376 . 0 0 "[ ]" 3
3 1 5 PHE HE1 1 24 VAL HA 3.440 . 4.880 4.897 4.897 4.897 0.017 1 0 "[ ]" 3
4 1 5 PHE HA 1 24 VAL HA 3.710 3.090 4.330 3.657 3.657 3.657 . 0 0 "[ ]" 3
5 1 5 PHE HD1 1 24 VAL HA 2.850 2.330 3.370 2.837 2.837 2.837 . 0 0 "[ ]" 3
6 1 5 PHE HD1 1 24 VAL MG2 2.910 . 3.910 2.929 2.929 2.929 . 0 0 "[ ]" 3
7 1 5 PHE HD1 1 24 VAL MG1 3.730 2.020 5.440 2.057 2.057 2.057 . 0 0 "[ ]" 3
8 1 7 ARG HA 1 22 ARG QG 3.640 2.020 5.260 3.560 3.560 3.560 . 0 0 "[ ]" 3
9 1 15 TYR HE1 1 21 CYS HB3 2.400 . 2.960 2.955 2.955 2.955 . 0 0 "[ ]" 3
10 1 15 TYR HE2 1 23 PHE HD2 4.240 3.550 4.930 4.964 4.964 4.964 0.034 1 0 "[ ]" 3
11 1 15 TYR HD1 1 32 CYS HB2 2.770 . 3.640 3.671 3.671 3.671 0.031 1 0 "[ ]" 3
12 1 19 GLY HA2 1 35 ASP HB2 3.880 3.200 4.570 3.961 3.961 3.961 . 0 0 "[ ]" 3
13 1 8 CYS HB3 1 20 ARG HA 3.690 2.130 5.250 5.267 5.267 5.267 0.017 1 0 "[ ]" 3
14 1 8 CYS HB2 1 20 ARG HA 4.390 3.330 5.450 4.366 4.366 4.366 . 0 0 "[ ]" 3
15 1 21 CYS HB2 1 32 CYS HB2 3.470 2.010 4.930 2.767 2.767 2.767 . 0 0 "[ ]" 3
16 1 23 PHE HA 1 30 PRO HA 2.380 . 2.930 2.186 2.186 2.186 . 0 0 "[ ]" 3
17 1 23 PHE HD2 1 30 PRO HB3 2.880 2.340 3.430 3.371 3.371 3.371 . 0 0 "[ ]" 3
18 1 23 PHE HD2 1 30 PRO HA 3.580 2.840 4.330 3.818 3.818 3.818 . 0 0 "[ ]" 3
19 1 23 PHE HE1 1 28 GLN HA 2.980 . 4.010 3.202 3.202 3.202 . 0 0 "[ ]" 3
20 1 5 PHE HB2 1 24 VAL HA 3.570 2.060 5.070 4.191 4.191 4.191 . 0 0 "[ ]" 3
21 1 21 CYS HA 1 32 CYS HA 2.140 . 2.650 1.900 1.900 1.900 . 0 0 "[ ]" 3
22 1 19 GLY HA3 1 34 CYS HA 2.080 . 2.670 1.808 1.808 1.808 . 0 0 "[ ]" 3
23 1 19 GLY HA2 1 34 CYS HA 2.060 . 2.630 2.083 2.083 2.083 . 0 0 "[ ]" 3
24 1 18 LYS QG 1 38 TYR HA 3.920 2.770 5.070 3.987 3.987 3.987 . 0 0 "[ ]" 3
25 1 38 TYR HA 1 46 VAL HA 2.250 . 2.760 2.060 2.060 2.060 . 0 0 "[ ]" 3
26 1 38 TYR HD2 1 43 CYS HA 2.080 . 2.610 1.738 1.738 1.738 . 0 0 "[ ]" 3
27 1 38 TYR HD2 1 43 CYS HB3 2.090 . 2.590 2.440 2.440 2.440 . 0 0 "[ ]" 3
28 1 18 LYS QB 1 38 TYR HD2 3.980 2.820 5.140 4.551 4.551 4.551 . 0 0 "[ ]" 3
29 1 18 LYS QD 1 38 TYR HD2 3.610 2.570 4.650 2.598 2.598 2.598 . 0 0 "[ ]" 3
30 1 18 LYS QG 1 38 TYR HD2 3.710 2.640 4.790 2.456 2.456 2.456 0.184 1 0 "[ ]" 3
31 1 34 CYS HB3 1 38 TYR HE2 2.670 . 3.470 3.326 3.326 3.326 . 0 0 "[ ]" 3
32 1 38 TYR HE2 1 43 CYS HA 2.580 2.080 3.080 2.141 2.141 2.141 . 0 0 "[ ]" 3
33 1 19 GLY HA3 1 38 TYR HE2 4.600 3.570 5.630 5.651 5.651 5.651 0.021 1 0 "[ ]" 3
34 1 34 CYS HB3 1 38 TYR HE1 3.730 2.970 4.490 3.945 3.945 3.945 . 0 0 "[ ]" 3
35 1 34 CYS HB3 1 38 TYR HD2 3.330 2.570 4.090 3.250 3.250 3.250 . 0 0 "[ ]" 3
36 1 16 CYS HA 1 42 ARG HA 3.860 3.110 4.610 3.747 3.747 3.747 . 0 0 "[ ]" 3
37 1 17 ILE HB 1 43 CYS HB2 3.260 . 4.630 2.584 2.584 2.584 . 0 0 "[ ]" 3
38 1 17 ILE HB 1 44 GLU HA 2.920 2.350 3.480 3.219 3.219 3.219 . 0 0 "[ ]" 3
39 1 17 ILE MG 1 44 GLU HA 3.560 . 5.200 3.034 3.034 3.034 . 0 0 "[ ]" 3
40 1 17 ILE MD 1 44 GLU HA 4.160 2.230 6.080 5.023 5.023 5.023 . 0 0 "[ ]" 3
41 1 6 SER H 1 23 PHE H 4.300 3.290 5.310 3.828 3.828 3.828 . 0 0 "[ ]" 3
42 1 6 SER H 1 22 ARG HA 4.200 3.190 5.210 4.829 4.829 4.829 . 0 0 "[ ]" 3
43 1 17 ILE H 1 43 CYS HB2 2.410 . 3.130 2.029 2.029 2.029 . 0 0 "[ ]" 3
44 1 18 LYS H 1 43 CYS HB3 3.140 2.290 3.990 2.357 2.357 2.357 . 0 0 "[ ]" 3
45 1 18 LYS H 1 43 CYS HB2 2.140 . 2.990 2.077 2.077 2.077 . 0 0 "[ ]" 3
46 1 20 ARG H 1 34 CYS HA 3.060 2.490 3.630 3.072 3.072 3.072 . 0 0 "[ ]" 3
47 1 20 ARG H 1 33 VAL HB 3.590 2.890 4.290 4.149 4.149 4.149 . 0 0 "[ ]" 3
48 1 13 LYS QG 1 21 CYS H 3.730 2.080 5.380 4.219 4.219 4.219 . 0 0 "[ ]" 3
49 1 22 ARG H 1 32 CYS HA 3.050 2.530 3.580 3.264 3.264 3.264 . 0 0 "[ ]" 3
50 1 22 ARG H 1 31 SER H 3.570 3.040 4.100 3.571 3.571 3.571 . 0 0 "[ ]" 3
51 1 24 VAL H 1 29 THR MG 3.210 . 4.660 3.880 3.880 3.880 . 0 0 "[ ]" 3
52 1 24 VAL H 1 30 PRO HA 3.680 3.140 4.230 3.357 3.357 3.357 . 0 0 "[ ]" 3
53 1 24 VAL H 1 29 THR H 2.670 2.080 3.250 2.901 2.901 2.901 . 0 0 "[ ]" 3
54 1 5 PHE HA 1 25 VAL H 4.550 3.810 5.290 3.974 3.974 3.974 . 0 0 "[ ]" 3
55 1 24 VAL MG1 1 28 GLN H 4.670 3.180 6.170 4.442 4.442 4.442 . 0 0 "[ ]" 3
56 1 24 VAL HB 1 29 THR H 2.470 . 3.160 2.332 2.332 2.332 . 0 0 "[ ]" 3
57 1 24 VAL MG1 1 29 THR H 4.710 3.420 6.000 3.687 3.687 3.687 . 0 0 "[ ]" 3
58 1 24 VAL MG2 1 29 THR H 4.630 3.370 5.900 3.765 3.765 3.765 . 0 0 "[ ]" 3
59 1 23 PHE HA 1 31 SER H 3.190 2.630 3.750 2.967 2.967 2.967 . 0 0 "[ ]" 3
60 1 22 ARG QB 1 31 SER H 4.050 2.210 5.890 3.982 3.982 3.982 . 0 0 "[ ]" 3
61 1 21 CYS HA 1 33 VAL H 2.440 . 2.960 2.248 2.248 2.248 . 0 0 "[ ]" 3
62 1 20 ARG H 1 33 VAL H 3.630 . 5.520 4.173 4.173 4.173 . 0 0 "[ ]" 3
63 1 19 GLY HA3 1 35 ASP H 3.480 2.740 4.220 3.283 3.283 3.283 . 0 0 "[ ]" 3
64 1 19 GLY HA2 1 35 ASP H 2.480 . 3.220 2.442 2.442 2.442 . 0 0 "[ ]" 3
65 1 20 ARG H 1 35 ASP H 3.940 3.160 4.720 4.190 4.190 4.190 . 0 0 "[ ]" 3
66 1 39 ILE H 1 43 CYS HA 3.810 2.740 4.880 4.016 4.016 4.016 . 0 0 "[ ]" 3
67 1 39 ILE H 1 47 ASP HB2 4.290 3.410 5.170 5.068 5.068 5.068 . 0 0 "[ ]" 3
68 1 39 ILE H 1 45 ARG H 3.090 2.290 3.890 3.921 3.921 3.921 0.031 1 0 "[ ]" 3
69 1 39 ILE H 1 46 VAL HA 3.120 2.470 3.760 2.597 2.597 2.597 . 0 0 "[ ]" 3
70 1 18 LYS QD 1 44 GLU H 4.420 2.340 6.500 3.586 3.586 3.586 . 0 0 "[ ]" 3
71 1 17 ILE HB 1 44 GLU H 4.490 3.610 5.370 4.533 4.533 4.533 . 0 0 "[ ]" 3
72 1 18 LYS QD 1 45 ARG H 3.420 2.420 4.420 3.756 3.756 3.756 . 0 0 "[ ]" 3
73 1 39 ILE HB 1 45 ARG H 3.940 3.220 4.660 3.846 3.846 3.846 . 0 0 "[ ]" 3
74 1 39 ILE MD 1 47 ASP H 3.950 2.640 5.250 3.254 3.254 3.254 . 0 0 "[ ]" 3
75 1 38 TYR HA 1 47 ASP H 2.280 . 2.830 2.832 2.832 2.832 0.002 1 0 "[ ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.072
_Distance_constraint_stats_list.Viol_max 0.072
_Distance_constraint_stats_list.Viol_rms 0.0156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0722
_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 8 CYS 0.000 0.000 . 0 "[ ]"
1 9 PRO 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 GLN 0.000 0.000 . 0 "[ ]"
1 12 TYR 0.000 0.000 . 0 "[ ]"
1 13 LYS 0.000 0.000 . 0 "[ ]"
1 14 HIS 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 23 PHE 0.000 0.000 . 0 "[ ]"
1 24 VAL 0.072 0.072 1 0 "[ ]"
1 25 VAL 0.000 0.000 . 0 "[ ]"
1 27 GLU 0.072 0.072 1 0 "[ ]"
1 28 GLN 0.000 0.000 . 0 "[ ]"
1 29 THR 0.000 0.000 . 0 "[ ]"
1 31 SER 0.000 0.000 . 0 "[ ]"
1 35 ASP 0.000 0.000 . 0 "[ ]"
1 36 GLU 0.000 0.000 . 0 "[ ]"
1 38 TYR 0.000 0.000 . 0 "[ ]"
1 40 GLY 0.000 0.000 . 0 "[ ]"
1 42 ARG 0.000 0.000 . 0 "[ ]"
1 46 VAL 0.000 0.000 . 0 "[ ]"
1 48 LEU 0.000 0.000 . 0 "[ ]"
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 8 CYS HB3 1 12 TYR QB 3.520 2.040 5.000 3.971 3.971 3.971 . 0 0 "[ ]" 4
2 1 9 PRO QD 1 12 TYR QB 2.810 . 3.920 2.292 2.292 2.292 . 0 0 "[ ]" 4
3 1 11 GLN H 1 13 LYS H 4.000 2.860 5.130 3.977 3.977 3.977 . 0 0 "[ ]" 4
4 1 9 PRO HB2 1 12 TYR QD 3.350 . 4.750 3.944 3.944 3.944 . 0 0 "[ ]" 4
5 1 10 LYS HA 1 13 LYS H 3.520 2.800 4.240 3.196 3.196 3.196 . 0 0 "[ ]" 4
6 1 12 TYR QD 1 14 HIS H 4.360 3.570 5.060 5.001 5.001 5.001 . 0 0 "[ ]" 4
7 1 13 LYS HA 1 15 TYR H 3.110 2.540 3.680 3.273 3.273 3.273 . 0 0 "[ ]" 4
8 1 14 HIS HA 1 16 CYS H 4.010 3.340 4.680 3.705 3.705 3.705 . 0 0 "[ ]" 4
9 1 23 PHE HE1 1 25 VAL HA 3.190 2.570 3.810 3.806 3.806 3.806 . 0 0 "[ ]" 4
10 1 23 PHE HD1 1 25 VAL HB 4.440 3.000 5.880 5.543 5.543 5.543 . 0 0 "[ ]" 4
11 1 23 PHE HD1 1 25 VAL HA 3.120 2.620 3.620 3.528 3.528 3.528 . 0 0 "[ ]" 4
12 1 23 PHE HD1 1 25 VAL MG2 4.390 3.050 5.740 3.346 3.346 3.346 . 0 0 "[ ]" 4
13 1 24 VAL MG1 1 27 GLU H 2.790 2.020 3.570 1.948 1.948 1.948 0.072 1 0 "[ ]" 4
14 1 25 VAL HA 1 28 GLN H 4.420 3.660 5.190 5.101 5.101 5.101 . 0 0 "[ ]" 4
15 1 29 THR MG 1 31 SER H 4.230 2.640 5.820 3.993 3.993 3.993 . 0 0 "[ ]" 4
16 1 29 THR MG 1 31 SER QB 4.070 2.190 5.950 3.361 3.361 3.361 . 0 0 "[ ]" 4
17 1 36 GLU HA 1 38 TYR HD1 3.890 2.840 4.940 3.819 3.819 3.819 . 0 0 "[ ]" 4
18 1 36 GLU HA 1 38 TYR H 3.560 3.020 4.110 3.867 3.867 3.867 . 0 0 "[ ]" 4
19 1 35 ASP HB2 1 38 TYR HD2 4.150 3.140 5.160 4.479 4.479 4.479 . 0 0 "[ ]" 4
20 1 40 GLY HA2 1 42 ARG H 4.230 3.200 5.260 4.407 4.407 4.407 . 0 0 "[ ]" 4
21 1 40 GLY HA3 1 42 ARG H 3.530 3.000 4.060 3.837 3.837 3.837 . 0 0 "[ ]" 4
22 1 46 VAL MG2 1 48 LEU H 3.560 2.130 5.000 2.132 2.132 2.132 . 0 0 "[ ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 36
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 0.520
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0313
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.0472
_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 SER 0.000 0.000 . 0 "[ ]"
1 8 CYS 0.000 0.000 . 0 "[ ]"
1 9 PRO 0.021 0.021 1 0 "[ ]"
1 10 LYS 0.010 0.010 1 0 "[ ]"
1 12 TYR 0.021 0.021 1 0 "[ ]"
1 13 LYS 0.191 0.136 1 0 "[ ]"
1 16 CYS 0.180 0.136 1 0 "[ ]"
1 17 ILE 0.031 0.031 1 0 "[ ]"
1 18 LYS 0.065 0.053 1 0 "[ ]"
1 20 ARG 0.000 0.000 . 0 "[ ]"
1 21 CYS 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.035 0.035 1 0 "[ ]"
1 23 PHE 0.000 0.000 . 0 "[ ]"
1 24 VAL 0.097 0.097 1 0 "[ ]"
1 29 THR 0.097 0.097 1 0 "[ ]"
1 31 SER 0.035 0.035 1 0 "[ ]"
1 33 VAL 0.000 0.000 . 0 "[ ]"
1 35 ASP 0.129 0.075 1 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 TYR 0.075 0.075 1 0 "[ ]"
1 39 ILE 0.005 0.005 1 0 "[ ]"
1 42 ARG 0.031 0.031 1 0 "[ ]"
1 43 CYS 0.012 0.012 1 0 "[ ]"
1 45 ARG 0.005 0.005 1 0 "[ ]"
1 47 ASP 0.000 0.000 . 0 "[ ]"
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 8 CYS N 1 21 CYS O 3.000 2.700 3.300 2.955 2.955 2.955 . 0 0 "[ ]" 5
2 1 8 CYS H 1 21 CYS O 2.000 . 2.200 2.073 2.073 2.073 . 0 0 "[ ]" 5
3 1 9 PRO O 1 12 TYR N 3.000 2.700 3.300 3.010 3.010 3.010 . 0 0 "[ ]" 5
4 1 9 PRO O 1 12 TYR H 2.000 . 2.200 2.221 2.221 2.221 0.021 1 0 "[ ]" 5
5 1 10 LYS O 1 13 LYS N 3.000 2.700 3.300 3.111 3.111 3.111 . 0 0 "[ ]" 5
6 1 10 LYS O 1 13 LYS H 2.000 . 2.200 2.210 2.210 2.210 0.010 1 0 "[ ]" 5
7 1 13 LYS O 1 16 CYS N 3.000 2.500 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 5
8 1 13 LYS O 1 16 CYS H 2.000 . 2.500 2.636 2.636 2.636 0.136 1 0 "[ ]" 5
9 1 17 ILE N 1 42 ARG O 3.000 2.700 3.300 3.198 3.198 3.198 . 0 0 "[ ]" 5
10 1 17 ILE H 1 42 ARG O 2.000 . 2.200 2.231 2.231 2.231 0.031 1 0 "[ ]" 5
11 1 18 LYS N 1 43 CYS O 3.000 2.700 3.300 3.096 3.096 3.096 . 0 0 "[ ]" 5
12 1 18 LYS H 1 43 CYS O 2.000 . 2.200 2.212 2.212 2.212 0.012 1 0 "[ ]" 5
13 1 22 ARG N 1 31 SER O 3.000 2.700 3.300 2.721 2.721 2.721 . 0 0 "[ ]" 5
14 1 22 ARG H 1 31 SER O 2.000 . 2.200 1.841 1.841 1.841 . 0 0 "[ ]" 5
15 1 6 SER O 1 23 PHE N 3.000 2.700 3.300 2.936 2.936 2.936 . 0 0 "[ ]" 5
16 1 6 SER O 1 23 PHE H 2.000 . 2.200 2.067 2.067 2.067 . 0 0 "[ ]" 5
17 1 24 VAL N 1 29 THR O 3.000 2.700 3.300 3.166 3.166 3.166 . 0 0 "[ ]" 5
18 1 24 VAL H 1 29 THR O 2.000 . 2.200 2.197 2.197 2.197 . 0 0 "[ ]" 5
19 1 24 VAL O 1 29 THR N 3.000 2.700 3.300 3.212 3.212 3.212 . 0 0 "[ ]" 5
20 1 24 VAL O 1 29 THR H 2.000 . 2.200 2.297 2.297 2.297 0.097 1 0 "[ ]" 5
21 1 22 ARG O 1 31 SER N 3.000 2.700 3.300 3.189 3.189 3.189 . 0 0 "[ ]" 5
22 1 22 ARG O 1 31 SER H 2.000 . 2.200 2.235 2.235 2.235 0.035 1 0 "[ ]" 5
23 1 18 LYS O 1 35 ASP N 3.000 2.700 3.300 3.201 3.201 3.201 . 0 0 "[ ]" 5
24 1 18 LYS O 1 35 ASP H 2.000 . 2.200 2.253 2.253 2.253 0.053 1 0 "[ ]" 5
25 1 35 ASP O 1 38 TYR N 3.000 2.700 3.300 2.956 2.956 2.956 . 0 0 "[ ]" 5
26 1 35 ASP O 1 38 TYR H 2.000 . 2.200 2.275 2.275 2.275 0.075 1 0 "[ ]" 5
27 1 20 ARG O 1 33 VAL N 3.000 2.700 3.300 2.717 2.717 2.717 . 0 0 "[ ]" 5
28 1 20 ARG O 1 33 VAL H 2.000 . 2.200 1.936 1.936 1.936 . 0 0 "[ ]" 5
29 1 20 ARG N 1 33 VAL O 3.000 2.700 3.300 2.788 2.788 2.788 . 0 0 "[ ]" 5
30 1 20 ARG H 1 33 VAL O 2.000 . 2.200 2.161 2.161 2.161 . 0 0 "[ ]" 5
31 1 37 GLY O 1 47 ASP N 3.000 2.700 3.300 2.818 2.818 2.818 . 0 0 "[ ]" 5
32 1 37 GLY O 1 47 ASP H 2.000 . 2.200 1.849 1.849 1.849 . 0 0 "[ ]" 5
33 1 39 ILE N 1 45 ARG O 3.000 2.700 3.300 2.779 2.779 2.779 . 0 0 "[ ]" 5
34 1 39 ILE H 1 45 ARG O 2.000 . 2.200 1.871 1.871 1.871 . 0 0 "[ ]" 5
35 1 39 ILE O 1 45 ARG N 3.000 2.700 3.300 2.796 2.796 2.796 . 0 0 "[ ]" 5
36 1 39 ILE O 1 45 ARG H 2.000 . 2.200 2.205 2.205 2.205 0.005 1 0 "[ ]" 5
stop_
save_
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