NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
454971 |
3usn   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_3usn
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 255
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 9.203
_Distance_constraint_stats_list.Viol_max 0.786
_Distance_constraint_stats_list.Viol_rms 0.1232
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0361
_Distance_constraint_stats_list.Viol_average_violations_only 0.2556
_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 8 PRO 0.000 0.000 . 0 "[ ]"
1 9 LYS 0.000 0.000 . 0 "[ ]"
1 10 TRP 0.000 0.000 . 0 "[ ]"
1 13 THR 0.000 0.000 . 0 "[ ]"
1 14 HIS 0.000 0.000 . 0 "[ ]"
1 15 LEU 0.965 0.737 1 1 [+]
1 16 THR 0.247 0.229 1 0 "[ ]"
1 17 TYR 0.019 0.019 1 0 "[ ]"
1 18 ARG 0.000 0.000 . 0 "[ ]"
1 19 ILE 0.000 0.000 . 0 "[ ]"
1 20 VAL 0.028 0.028 1 0 "[ ]"
1 21 ASN 0.028 0.028 1 0 "[ ]"
1 25 ASP 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 28 LYS 0.000 0.000 . 0 "[ ]"
1 29 ASP 0.000 0.000 . 0 "[ ]"
1 30 ALA 0.207 0.207 1 0 "[ ]"
1 31 VAL 0.000 0.000 . 0 "[ ]"
1 32 ASP 0.207 0.207 1 0 "[ ]"
1 33 SER 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.060 0.060 1 0 "[ ]"
1 35 VAL 0.000 0.000 . 0 "[ ]"
1 36 GLU 0.152 0.092 1 0 "[ ]"
1 37 LYS 0.092 0.092 1 0 "[ ]"
1 38 ALA 0.000 0.000 . 0 "[ ]"
1 39 LEU 0.692 0.635 1 1 [+]
1 40 LYS 0.572 0.515 1 1 [+]
1 41 VAL 0.635 0.635 1 1 [+]
1 42 TRP 0.817 0.515 1 1 [+]
1 43 GLU 0.302 0.302 1 0 "[ ]"
1 44 GLU 0.024 0.024 1 0 "[ ]"
1 45 VAL 0.115 0.115 1 0 "[ ]"
1 46 THR 0.139 0.115 1 0 "[ ]"
1 48 LEU 0.000 0.000 . 0 "[ ]"
1 49 THR 0.000 0.000 . 0 "[ ]"
1 50 PHE 0.737 0.737 1 1 [+]
1 51 SER 0.000 0.000 . 0 "[ ]"
1 52 ARG 0.000 0.000 . 0 "[ ]"
1 53 LEU 0.000 0.000 . 0 "[ ]"
1 54 TYR 0.000 0.000 . 0 "[ ]"
1 55 GLU 0.113 0.113 1 0 "[ ]"
1 56 GLY 0.113 0.113 1 0 "[ ]"
1 57 GLU 0.000 0.000 . 0 "[ ]"
1 58 ALA 0.116 0.116 1 0 "[ ]"
1 59 ASP 0.116 0.116 1 0 "[ ]"
1 60 ILE 0.000 0.000 . 0 "[ ]"
1 61 MET 0.000 0.000 . 0 "[ ]"
1 62 ILE 0.000 0.000 . 0 "[ ]"
1 63 SER 0.786 0.786 1 1 [+]
1 64 PHE 0.599 0.599 1 1 [+]
1 65 ALA 0.000 0.000 . 0 "[ ]"
1 66 VAL 0.000 0.000 . 0 "[ ]"
1 67 ARG 0.000 0.000 . 0 "[ ]"
1 68 GLU 0.000 0.000 . 0 "[ ]"
1 69 HIS 0.000 0.000 . 0 "[ ]"
1 71 ASP 0.000 0.000 . 0 "[ ]"
1 72 PHE 0.000 0.000 . 0 "[ ]"
1 79 GLY 0.000 0.000 . 0 "[ ]"
1 80 ASN 0.000 0.000 . 0 "[ ]"
1 81 VAL 0.345 0.345 1 0 "[ ]"
1 82 LEU 0.000 0.000 . 0 "[ ]"
1 83 ALA 1.020 0.675 1 1 [+]
1 84 HIS 0.000 0.000 . 0 "[ ]"
1 85 ALA 0.675 0.675 1 1 [+]
1 86 TYR 0.000 0.000 . 0 "[ ]"
1 91 GLY 0.000 0.000 . 0 "[ ]"
1 92 ILE 0.000 0.000 . 0 "[ ]"
1 93 ASN 0.000 0.000 . 0 "[ ]"
1 96 ALA 0.599 0.599 1 1 [+]
1 97 HIS 0.786 0.786 1 1 [+]
1 98 PHE 0.000 0.000 . 0 "[ ]"
1 99 ASP 0.000 0.000 . 0 "[ ]"
1 100 ASP 0.431 0.343 1 0 "[ ]"
1 101 ASP 0.933 0.589 1 1 [+]
1 102 GLU 0.677 0.589 1 1 [+]
1 103 GLN 0.000 0.000 . 0 "[ ]"
1 104 TRP 0.000 0.000 . 0 "[ ]"
1 105 THR 0.000 0.000 . 0 "[ ]"
1 106 LYS 0.366 0.320 1 0 "[ ]"
1 107 ASP 0.000 0.000 . 0 "[ ]"
1 108 THR 0.000 0.000 . 0 "[ ]"
1 109 THR 0.046 0.046 1 0 "[ ]"
1 110 GLY 0.000 0.000 . 0 "[ ]"
1 111 THR 0.320 0.320 1 0 "[ ]"
1 113 LEU 0.000 0.000 . 0 "[ ]"
1 114 PHE 0.000 0.000 . 0 "[ ]"
1 115 LEU 0.000 0.000 . 0 "[ ]"
1 116 VAL 0.000 0.000 . 0 "[ ]"
1 117 ALA 0.000 0.000 . 0 "[ ]"
1 118 ALA 0.000 0.000 . 0 "[ ]"
1 119 HIS 0.245 0.245 1 0 "[ ]"
1 120 GLU 0.080 0.080 1 0 "[ ]"
1 121 ILE 0.000 0.000 . 0 "[ ]"
1 122 GLY 0.245 0.245 1 0 "[ ]"
1 123 HIS 0.080 0.080 1 0 "[ ]"
1 124 SER 0.151 0.151 1 0 "[ ]"
1 125 LEU 0.000 0.000 . 0 "[ ]"
1 126 GLY 0.151 0.151 1 0 "[ ]"
1 127 LEU 0.000 0.000 . 0 "[ ]"
1 131 ALA 0.000 0.000 . 0 "[ ]"
1 132 ASN 0.000 0.000 . 0 "[ ]"
1 133 THR 0.000 0.000 . 0 "[ ]"
1 134 GLU 0.000 0.000 . 0 "[ ]"
1 135 ALA 0.000 0.000 . 0 "[ ]"
1 136 LEU 0.000 0.000 . 0 "[ ]"
1 143 SER 0.075 0.075 1 0 "[ ]"
1 144 LEU 0.079 0.075 1 0 "[ ]"
1 145 THR 0.249 0.245 1 0 "[ ]"
1 146 ASP 0.245 0.245 1 0 "[ ]"
1 147 LEU 0.000 0.000 . 0 "[ ]"
1 148 THR 0.000 0.000 . 0 "[ ]"
1 149 ARG 0.000 0.000 . 0 "[ ]"
1 150 PHE 0.088 0.088 1 0 "[ ]"
1 151 ARG 0.088 0.088 1 0 "[ ]"
1 153 SER 0.000 0.000 . 0 "[ ]"
1 154 GLN 0.000 0.000 . 0 "[ ]"
1 155 ASP 0.000 0.000 . 0 "[ ]"
1 156 ASP 0.000 0.000 . 0 "[ ]"
1 157 ILE 0.040 0.040 1 0 "[ ]"
1 158 ASN 0.040 0.040 1 0 "[ ]"
1 159 GLY 0.000 0.000 . 0 "[ ]"
1 160 ILE 0.415 0.213 1 0 "[ ]"
1 161 GLN 0.818 0.488 1 0 "[ ]"
1 162 SER 0.213 0.213 1 0 "[ ]"
1 163 LEU 1.021 0.488 1 0 "[ ]"
1 164 TYR 0.000 0.000 . 0 "[ ]"
1 165 GLY 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 PRO HA 1 9 LYS H 4.000 . 4.000 2.171 2.171 2.171 . 0 0 "[ ]" 1
2 1 15 LEU HA 1 50 PHE H 4.000 . 4.000 4.737 4.737 4.737 0.737 1 1 [+] 1
3 1 18 ARG H 1 62 ILE QG 5.000 . 6.000 3.540 3.540 3.540 . 0 0 "[ ]" 1
4 1 63 SER H 1 96 ALA MB 4.000 . 5.000 1.918 1.918 1.918 . 0 0 "[ ]" 1
5 1 66 VAL H 1 98 PHE QB 5.000 . 6.000 5.719 5.719 5.719 . 0 0 "[ ]" 1
6 1 65 ALA H 1 100 ASP H 5.000 . 5.000 4.935 4.935 4.935 . 0 0 "[ ]" 1
7 1 63 SER HA 1 97 HIS H 4.000 . 4.000 4.786 4.786 4.786 0.786 1 1 [+] 1
8 1 64 PHE H 1 96 ALA HA 5.000 . 5.000 5.599 5.599 5.599 0.599 1 1 [+] 1
9 1 29 ASP H 1 30 ALA H 5.000 . 5.000 2.965 2.965 2.965 . 0 0 "[ ]" 1
10 1 30 ALA H 1 31 VAL H 3.000 . 3.000 2.659 2.659 2.659 . 0 0 "[ ]" 1
11 1 31 VAL H 1 32 ASP H 3.000 . 3.000 2.759 2.759 2.759 . 0 0 "[ ]" 1
12 1 32 ASP H 1 33 SER H 4.000 . 4.000 2.521 2.521 2.521 . 0 0 "[ ]" 1
13 1 33 SER H 1 34 ALA H 3.000 . 3.000 2.940 2.940 2.940 . 0 0 "[ ]" 1
14 1 34 ALA H 1 35 VAL H 3.000 . 3.000 2.751 2.751 2.751 . 0 0 "[ ]" 1
15 1 35 VAL H 1 36 GLU H 3.000 . 3.000 2.632 2.632 2.632 . 0 0 "[ ]" 1
16 1 36 GLU H 1 37 LYS H 3.000 . 3.000 3.092 3.092 3.092 0.092 1 0 "[ ]" 1
17 1 37 LYS H 1 38 ALA H 3.000 . 3.000 2.826 2.826 2.826 . 0 0 "[ ]" 1
18 1 38 ALA H 1 39 LEU H 3.000 . 3.000 2.513 2.513 2.513 . 0 0 "[ ]" 1
19 1 39 LEU H 1 40 LYS H 3.000 . 3.000 2.421 2.421 2.421 . 0 0 "[ ]" 1
20 1 40 LYS H 1 41 VAL H 4.000 . 4.000 2.768 2.768 2.768 . 0 0 "[ ]" 1
21 1 41 VAL H 1 42 TRP H 3.000 . 3.000 2.468 2.468 2.468 . 0 0 "[ ]" 1
22 1 42 TRP H 1 43 GLU H 3.000 . 3.000 2.880 2.880 2.880 . 0 0 "[ ]" 1
23 1 43 GLU H 1 44 GLU H 3.000 . 3.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
24 1 44 GLU H 1 45 VAL H 3.000 . 3.000 2.414 2.414 2.414 . 0 0 "[ ]" 1
25 1 45 VAL H 1 46 THR H 3.000 . 3.000 3.115 3.115 3.115 0.115 1 0 "[ ]" 1
26 1 115 LEU H 1 116 VAL H 4.000 . 4.000 3.094 3.094 3.094 . 0 0 "[ ]" 1
27 1 116 VAL H 1 117 ALA H 4.000 . 4.000 3.000 3.000 3.000 . 0 0 "[ ]" 1
28 1 117 ALA H 1 118 ALA H 4.000 . 4.000 3.022 3.022 3.022 . 0 0 "[ ]" 1
29 1 118 ALA H 1 119 HIS H 3.000 . 3.000 2.865 2.865 2.865 . 0 0 "[ ]" 1
30 1 119 HIS H 1 120 GLU H 3.000 . 3.000 2.813 2.813 2.813 . 0 0 "[ ]" 1
31 1 121 ILE H 1 122 GLY H 4.000 . 4.000 2.620 2.620 2.620 . 0 0 "[ ]" 1
32 1 122 GLY H 1 123 HIS H 4.000 . 4.000 2.765 2.765 2.765 . 0 0 "[ ]" 1
33 1 123 HIS H 1 124 SER H 4.000 . 4.000 2.855 2.855 2.855 . 0 0 "[ ]" 1
34 1 124 SER H 1 125 LEU H 5.000 . 5.000 2.846 2.846 2.846 . 0 0 "[ ]" 1
35 1 143 SER H 1 144 LEU H 3.000 . 3.000 3.075 3.075 3.075 0.075 1 0 "[ ]" 1
36 1 144 LEU H 1 145 THR H 4.000 . 4.000 4.004 4.004 4.004 0.004 1 0 "[ ]" 1
37 1 145 THR H 1 146 ASP H 5.000 . 5.000 2.691 2.691 2.691 . 0 0 "[ ]" 1
38 1 144 LEU QB 1 145 THR H 4.000 . 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1
39 1 144 LEU HA 1 145 THR H 4.000 . 4.000 2.057 2.057 2.057 . 0 0 "[ ]" 1
40 1 125 LEU H 1 126 GLY H 5.000 . 5.000 2.708 2.708 2.708 . 0 0 "[ ]" 1
41 1 126 GLY H 1 127 LEU H 5.000 . 5.000 2.891 2.891 2.891 . 0 0 "[ ]" 1
42 1 155 ASP H 1 156 ASP H 5.000 . 5.000 2.981 2.981 2.981 . 0 0 "[ ]" 1
43 1 156 ASP H 1 157 ILE H 4.000 . 4.000 2.895 2.895 2.895 . 0 0 "[ ]" 1
44 1 157 ILE H 1 158 ASN H 3.000 . 3.000 3.040 3.040 3.040 0.040 1 0 "[ ]" 1
45 1 158 ASN H 1 159 GLY H 4.000 . 4.000 2.924 2.924 2.924 . 0 0 "[ ]" 1
46 1 159 GLY H 1 160 ILE H 4.000 . 4.000 3.130 3.130 3.130 . 0 0 "[ ]" 1
47 1 160 ILE H 1 161 GLN H 4.000 . 4.000 2.644 2.644 2.644 . 0 0 "[ ]" 1
48 1 161 GLN H 1 162 SER H 4.000 . 4.000 2.450 2.450 2.450 . 0 0 "[ ]" 1
49 1 162 SER H 1 163 LEU H 4.000 . 4.000 2.288 2.288 2.288 . 0 0 "[ ]" 1
50 1 163 LEU H 1 164 TYR H 4.000 . 4.000 3.131 3.131 3.131 . 0 0 "[ ]" 1
51 1 164 TYR H 1 165 GLY H 5.000 . 5.000 2.723 2.723 2.723 . 0 0 "[ ]" 1
52 1 13 THR H 1 14 HIS H 4.000 . 4.000 2.993 2.993 2.993 . 0 0 "[ ]" 1
53 1 13 THR HA 1 14 HIS H 5.000 . 5.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
54 1 16 THR H 1 17 TYR H 4.000 . 4.000 4.019 4.019 4.019 0.019 1 0 "[ ]" 1
55 1 15 LEU H 1 16 THR H 4.000 . 4.000 4.229 4.229 4.229 0.229 1 0 "[ ]" 1
56 1 16 THR HA 1 17 TYR H 3.000 . 3.000 2.181 2.181 2.181 . 0 0 "[ ]" 1
57 1 17 TYR H 1 18 ARG H 5.000 . 5.000 4.596 4.596 4.596 . 0 0 "[ ]" 1
58 1 17 TYR HA 1 18 ARG H 3.000 . 3.000 2.277 2.277 2.277 . 0 0 "[ ]" 1
59 1 17 TYR H 1 18 ARG QB 5.000 . 6.000 5.364 5.364 5.364 . 0 0 "[ ]" 1
60 1 18 ARG HA 1 19 ILE H 5.000 . 5.000 2.148 2.148 2.148 . 0 0 "[ ]" 1
61 1 20 VAL H 1 21 ASN H 3.000 . 3.000 3.028 3.028 3.028 0.028 1 0 "[ ]" 1
62 1 19 ILE HA 1 20 VAL H 4.000 . 4.000 2.326 2.326 2.326 . 0 0 "[ ]" 1
63 1 25 ASP H 1 26 LEU H 4.000 . 4.000 2.839 2.839 2.839 . 0 0 "[ ]" 1
64 1 25 ASP HA 1 26 LEU H 4.000 . 4.000 3.437 3.437 3.437 . 0 0 "[ ]" 1
65 1 25 ASP HB3 1 26 LEU H 5.000 . 5.000 4.182 4.182 4.182 . 0 0 "[ ]" 1
66 1 25 ASP HB2 1 26 LEU H 5.000 . 5.000 3.306 3.306 3.306 . 0 0 "[ ]" 1
67 1 28 LYS QB 1 29 ASP H . . 3.000 2.555 2.555 2.555 . 0 0 "[ ]" 1
68 1 28 LYS QB 1 31 VAL H 5.000 . 6.000 5.440 5.440 5.440 . 0 0 "[ ]" 1
69 1 31 VAL HB 1 32 ASP H 4.000 . 5.000 2.597 2.597 2.597 . 0 0 "[ ]" 1
70 1 54 TYR H 1 55 GLU H 3.000 . 3.000 1.935 1.935 1.935 . 0 0 "[ ]" 1
71 1 55 GLU HB3 1 56 GLY H 3.000 . 3.000 2.313 2.313 2.313 . 0 0 "[ ]" 1
72 1 55 GLU HB2 1 56 GLY H 3.000 . 3.000 3.113 3.113 3.113 0.113 1 0 "[ ]" 1
73 1 55 GLU HA 1 56 GLY H 3.000 . 3.000 2.485 2.485 2.485 . 0 0 "[ ]" 1
74 1 43 GLU QB 1 44 GLU H 5.000 . 6.000 2.923 2.923 2.923 . 0 0 "[ ]" 1
75 1 44 GLU HA 1 45 VAL H 4.000 . 4.000 3.612 3.612 3.612 . 0 0 "[ ]" 1
76 1 44 GLU QB 1 45 VAL H 4.000 . 4.000 3.019 3.019 3.019 . 0 0 "[ ]" 1
77 1 44 GLU HA 1 46 THR H 5.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
78 1 48 LEU HA 1 49 THR H 4.000 . 4.000 1.958 1.958 1.958 . 0 0 "[ ]" 1
79 1 49 THR HA 1 50 PHE H 4.000 . 4.000 2.930 2.930 2.930 . 0 0 "[ ]" 1
80 1 50 PHE HA 1 51 SER H 3.000 . 3.000 2.110 2.110 2.110 . 0 0 "[ ]" 1
81 1 50 PHE QB 1 51 SER H 3.000 . 4.000 3.221 3.221 3.221 . 0 0 "[ ]" 1
82 1 51 SER HA 1 52 ARG H 6.000 . 6.000 2.197 2.197 2.197 . 0 0 "[ ]" 1
83 1 52 ARG HA 1 53 LEU H 3.000 . 3.000 1.918 1.918 1.918 . 0 0 "[ ]" 1
84 1 52 ARG QB 1 53 LEU H 3.000 . 4.000 3.690 3.690 3.690 . 0 0 "[ ]" 1
85 1 56 GLY HA3 1 57 GLU H 3.000 . 3.000 2.262 2.262 2.262 . 0 0 "[ ]" 1
86 1 56 GLY HA2 1 57 GLU H 4.000 . 4.000 2.667 2.667 2.667 . 0 0 "[ ]" 1
87 1 57 GLU QB 1 58 ALA H 3.000 . 4.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
88 1 58 ALA H 1 59 ASP H 3.000 . 3.000 3.116 3.116 3.116 0.116 1 0 "[ ]" 1
89 1 60 ILE HA 1 61 MET H 4.000 . 4.000 1.901 1.901 1.901 . 0 0 "[ ]" 1
90 1 64 PHE H 1 65 ALA H 6.000 . 6.000 4.580 4.580 4.580 . 0 0 "[ ]" 1
91 1 63 SER HA 1 64 PHE H 5.000 . 5.000 2.539 2.539 2.539 . 0 0 "[ ]" 1
92 1 64 PHE HA 1 65 ALA H 3.000 . 3.000 2.116 2.116 2.116 . 0 0 "[ ]" 1
93 1 65 ALA HA 1 66 VAL H 5.000 . 5.000 1.859 1.859 1.859 . 0 0 "[ ]" 1
94 1 67 ARG H 1 68 GLU H 5.000 . 5.000 3.703 3.703 3.703 . 0 0 "[ ]" 1
95 1 68 GLU QB 1 69 HIS H 6.000 . 7.000 2.754 2.754 2.754 . 0 0 "[ ]" 1
96 1 71 ASP H 1 72 PHE H 3.000 . 3.000 2.994 2.994 2.994 . 0 0 "[ ]" 1
97 1 79 GLY H 1 80 ASN H 5.000 . 5.000 4.478 4.478 4.478 . 0 0 "[ ]" 1
98 1 80 ASN H 1 81 VAL H 5.000 . 5.000 4.429 4.429 4.429 . 0 0 "[ ]" 1
99 1 82 LEU H 1 83 ALA H 3.000 . 3.000 2.955 2.955 2.955 . 0 0 "[ ]" 1
100 1 83 ALA H 1 84 HIS H 6.000 . 6.000 3.991 3.991 3.991 . 0 0 "[ ]" 1
101 1 83 ALA MB 1 84 HIS H 3.000 . 3.000 2.035 2.035 2.035 . 0 0 "[ ]" 1
102 1 91 GLY H 1 92 ILE H 6.000 . 6.000 4.431 4.431 4.431 . 0 0 "[ ]" 1
103 1 92 ILE H 1 93 ASN H . . 4.000 2.891 2.891 2.891 . 0 0 "[ ]" 1
104 1 96 ALA HA 1 97 HIS H 5.000 . 5.000 2.042 2.042 2.042 . 0 0 "[ ]" 1
105 1 97 HIS HA 1 98 PHE H 4.000 . 4.000 2.320 2.320 2.320 . 0 0 "[ ]" 1
106 1 98 PHE HA 1 99 ASP H 4.000 . 4.000 2.207 2.207 2.207 . 0 0 "[ ]" 1
107 1 100 ASP H 1 101 ASP H 3.000 . 3.000 3.343 3.343 3.343 0.343 1 0 "[ ]" 1
108 1 101 ASP H 1 102 GLU H 3.000 . 3.000 3.589 3.589 3.589 0.589 1 1 [+] 1
109 1 102 GLU H 1 103 GLN H 6.000 . 6.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
110 1 102 GLU HA 1 103 GLN H 4.000 . 4.000 2.501 2.501 2.501 . 0 0 "[ ]" 1
111 1 103 GLN H 1 104 TRP H 6.000 . 6.000 4.050 4.050 4.050 . 0 0 "[ ]" 1
112 1 103 GLN HA 1 104 TRP H 3.000 . 3.000 2.148 2.148 2.148 . 0 0 "[ ]" 1
113 1 103 GLN QB 1 104 TRP H 4.000 . 5.000 4.089 4.089 4.089 . 0 0 "[ ]" 1
114 1 104 TRP HA 1 105 THR H 3.000 . 3.000 2.028 2.028 2.028 . 0 0 "[ ]" 1
115 1 105 THR HA 1 106 LYS H 6.000 . 6.000 2.197 2.197 2.197 . 0 0 "[ ]" 1
116 1 106 LYS H 1 107 ASP H 3.000 . 3.000 2.371 2.371 2.371 . 0 0 "[ ]" 1
117 1 107 ASP H 1 108 THR H 5.000 . 5.000 4.671 4.671 4.671 . 0 0 "[ ]" 1
118 1 109 THR H 1 110 GLY H 4.000 . 4.000 3.178 3.178 3.178 . 0 0 "[ ]" 1
119 1 110 GLY QA 1 111 THR H 3.000 . 3.000 2.431 2.431 2.431 . 0 0 "[ ]" 1
120 1 113 LEU H 1 114 PHE H 6.000 . 6.000 2.791 2.791 2.791 . 0 0 "[ ]" 1
121 1 114 PHE H 1 115 LEU H 4.000 . 4.000 2.920 2.920 2.920 . 0 0 "[ ]" 1
122 1 114 PHE HA 1 115 LEU H 5.000 . 5.000 3.455 3.455 3.455 . 0 0 "[ ]" 1
123 1 114 PHE HB2 1 115 LEU H 4.000 . 4.000 3.240 3.240 3.240 . 0 0 "[ ]" 1
124 1 114 PHE HB3 1 115 LEU H 3.000 . 3.000 1.981 1.981 1.981 . 0 0 "[ ]" 1
125 1 131 ALA H 1 132 ASN H 6.000 . 6.000 3.922 3.922 3.922 . 0 0 "[ ]" 1
126 1 133 THR H 1 134 GLU H 4.000 . 4.000 3.534 3.534 3.534 . 0 0 "[ ]" 1
127 1 134 GLU H 1 135 ALA H 3.000 . 3.000 2.830 2.830 2.830 . 0 0 "[ ]" 1
128 1 134 GLU HA 1 135 ALA H 5.000 . 5.000 3.502 3.502 3.502 . 0 0 "[ ]" 1
129 1 133 THR H 1 136 LEU H 5.000 . 5.000 4.894 4.894 4.894 . 0 0 "[ ]" 1
130 1 143 SER QB 1 144 LEU H 5.000 . 6.000 3.810 3.810 3.810 . 0 0 "[ ]" 1
131 1 145 THR HB 1 146 ASP H 4.000 . 5.000 3.440 3.440 3.440 . 0 0 "[ ]" 1
132 1 145 THR HA 1 146 ASP H 3.000 . 3.000 3.245 3.245 3.245 0.245 1 0 "[ ]" 1
133 1 146 ASP H 1 147 LEU H 4.000 . 4.000 3.888 3.888 3.888 . 0 0 "[ ]" 1
134 1 147 LEU H 1 148 THR H 4.000 . 4.000 3.000 3.000 3.000 . 0 0 "[ ]" 1
135 1 147 LEU QB 1 148 THR H 4.000 . 5.000 3.222 3.222 3.222 . 0 0 "[ ]" 1
136 1 148 THR H 1 149 ARG H . . 4.000 2.708 2.708 2.708 . 0 0 "[ ]" 1
137 1 149 ARG H 1 150 PHE H 4.000 . 4.000 2.794 2.794 2.794 . 0 0 "[ ]" 1
138 1 150 PHE H 1 151 ARG H 4.000 . 4.000 4.088 4.088 4.088 0.088 1 0 "[ ]" 1
139 1 149 ARG HA 1 150 PHE H 5.000 . 5.000 3.330 3.330 3.330 . 0 0 "[ ]" 1
140 1 149 ARG QB 1 150 PHE H 5.000 . 6.000 3.434 3.434 3.434 . 0 0 "[ ]" 1
141 1 147 LEU HA 1 150 PHE H 5.000 . 5.000 3.766 3.766 3.766 . 0 0 "[ ]" 1
142 1 150 PHE HA 1 151 ARG H 3.000 . 3.000 2.138 2.138 2.138 . 0 0 "[ ]" 1
143 1 150 PHE HB3 1 151 ARG H 5.000 . 5.000 4.521 4.521 4.521 . 0 0 "[ ]" 1
144 1 150 PHE HB2 1 151 ARG H 5.000 . 5.000 4.405 4.405 4.405 . 0 0 "[ ]" 1
145 1 155 ASP H 1 157 ILE H 6.000 . 6.000 4.342 4.342 4.342 . 0 0 "[ ]" 1
146 1 154 GLN H 1 155 ASP H 5.000 . 5.000 2.823 2.823 2.823 . 0 0 "[ ]" 1
147 1 153 SER HA 1 154 GLN H 4.000 . 4.000 2.316 2.316 2.316 . 0 0 "[ ]" 1
148 1 155 ASP HB3 1 156 ASP H 4.000 . 4.000 2.493 2.493 2.493 . 0 0 "[ ]" 1
149 1 155 ASP HB2 1 156 ASP H 5.000 . 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1
150 1 158 ASN HA 1 159 GLY H 5.000 . 5.000 3.592 3.592 3.592 . 0 0 "[ ]" 1
151 1 162 SER HA 1 163 LEU H 5.000 . 5.000 3.294 3.294 3.294 . 0 0 "[ ]" 1
152 1 9 LYS HA 1 10 TRP H 5.000 . 5.000 2.292 2.292 2.292 . 0 0 "[ ]" 1
153 1 9 LYS QG 1 10 TRP H 6.000 . 7.000 3.528 3.528 3.528 . 0 0 "[ ]" 1
154 1 13 THR HB 1 14 HIS H 4.000 . 4.000 3.300 3.300 3.300 . 0 0 "[ ]" 1
155 1 14 HIS QB 1 15 LEU H 4.000 . 5.000 4.297 4.297 4.297 . 0 0 "[ ]" 1
156 1 15 LEU QD 1 16 THR H 3.000 . 4.000 2.914 2.914 2.914 . 0 0 "[ ]" 1
157 1 16 THR HB 1 17 TYR H 3.000 . 4.000 3.769 3.769 3.769 . 0 0 "[ ]" 1
158 1 18 ARG QD 1 19 ILE H 5.000 . 6.000 4.726 4.726 4.726 . 0 0 "[ ]" 1
159 1 19 ILE HB 1 20 VAL H 5.000 . 6.000 4.304 4.304 4.304 . 0 0 "[ ]" 1
160 1 20 VAL HB 1 21 ASN H 3.000 . 4.000 2.722 2.722 2.722 . 0 0 "[ ]" 1
161 1 20 VAL MG1 1 21 ASN H 3.000 . 4.000 3.152 3.152 3.152 . 0 0 "[ ]" 1
162 1 20 VAL MG2 1 21 ASN H 5.000 . 6.000 4.123 4.123 4.123 . 0 0 "[ ]" 1
163 1 32 ASP QB 1 33 SER H 4.000 . 5.000 2.932 2.932 2.932 . 0 0 "[ ]" 1
164 1 34 ALA HA 1 36 GLU H 4.000 . 4.000 4.060 4.060 4.060 0.060 1 0 "[ ]" 1
165 1 34 ALA HA 1 37 LYS H 4.000 . 4.000 1.975 1.975 1.975 . 0 0 "[ ]" 1
166 1 34 ALA MB 1 37 LYS H 3.000 . 4.000 3.470 3.470 3.470 . 0 0 "[ ]" 1
167 1 36 GLU HB3 1 37 LYS H 4.000 . 4.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
168 1 36 GLU HB2 1 37 LYS H 4.000 . 4.000 3.098 3.098 3.098 . 0 0 "[ ]" 1
169 1 37 LYS HA 1 39 LEU H 6.000 . 6.000 4.261 4.261 4.261 . 0 0 "[ ]" 1
170 1 39 LEU H 1 41 VAL HA 5.000 . 5.000 5.635 5.635 5.635 0.635 1 1 [+] 1
171 1 38 ALA HA 1 39 LEU H 5.000 . 5.000 3.274 3.274 3.274 . 0 0 "[ ]" 1
172 1 33 SER QB 1 34 ALA H 5.000 . 5.000 2.385 2.385 2.385 . 0 0 "[ ]" 1
173 1 30 ALA HA 1 32 ASP H 4.000 . 4.000 4.207 4.207 4.207 0.207 1 0 "[ ]" 1
174 1 39 LEU HB3 1 40 LYS H 4.000 . 4.000 3.370 3.370 3.370 . 0 0 "[ ]" 1
175 1 39 LEU HB2 1 40 LYS H 4.000 . 4.000 2.276 2.276 2.276 . 0 0 "[ ]" 1
176 1 39 LEU HG 1 40 LYS H 4.000 . 4.000 4.057 4.057 4.057 0.057 1 0 "[ ]" 1
177 1 40 LYS HA 1 41 VAL H 5.000 . 5.000 3.809 3.809 3.809 . 0 0 "[ ]" 1
178 1 40 LYS QD 1 41 VAL H 3.000 . 3.000 2.337 2.337 2.337 . 0 0 "[ ]" 1
179 1 40 LYS HA 1 42 TRP H 6.000 . 6.000 4.174 4.174 4.174 . 0 0 "[ ]" 1
180 1 40 LYS QD 1 42 TRP H 3.000 . 3.000 3.515 3.515 3.515 0.515 1 1 [+] 1
181 1 40 LYS QB 1 41 VAL H 5.000 . 6.000 2.874 2.874 2.874 . 0 0 "[ ]" 1
182 1 41 VAL QG 1 42 TRP H 4.000 . 5.000 3.143 3.143 3.143 . 0 0 "[ ]" 1
183 1 41 VAL HB 1 42 TRP H 3.000 . 4.000 2.704 2.704 2.704 . 0 0 "[ ]" 1
184 1 53 LEU QD 1 55 GLU H 4.000 . 5.000 3.621 3.621 3.621 . 0 0 "[ ]" 1
185 1 42 TRP HB3 1 43 GLU H 3.000 . 3.000 3.302 3.302 3.302 0.302 1 0 "[ ]" 1
186 1 42 TRP HB2 1 43 GLU H 4.000 . 4.000 2.642 2.642 2.642 . 0 0 "[ ]" 1
187 1 44 GLU QB 1 46 THR H 5.000 . 6.000 5.478 5.478 5.478 . 0 0 "[ ]" 1
188 1 45 VAL HB 1 46 THR H 5.000 . 6.000 3.331 3.331 3.331 . 0 0 "[ ]" 1
189 1 45 VAL QG 1 46 THR H 4.000 . 5.000 1.673 1.673 1.673 . 0 0 "[ ]" 1
190 1 46 THR HG1 1 48 LEU H 4.000 . 5.000 3.135 3.135 3.135 . 0 0 "[ ]" 1
191 1 45 VAL QG 1 48 LEU H 3.000 . 4.000 2.711 2.711 2.711 . 0 0 "[ ]" 1
192 1 48 LEU HG 1 49 THR H 5.000 . 6.000 5.167 5.167 5.167 . 0 0 "[ ]" 1
193 1 48 LEU QD 1 49 THR H 4.000 . 5.000 3.421 3.421 3.421 . 0 0 "[ ]" 1
194 1 49 THR HG1 1 50 PHE H 3.000 . 3.000 2.030 2.030 2.030 . 0 0 "[ ]" 1
195 1 50 PHE QD 1 51 SER H 4.000 . 4.000 2.963 2.963 2.963 . 0 0 "[ ]" 1
196 1 57 GLU QG 1 58 ALA H 3.000 . 4.000 2.538 2.538 2.538 . 0 0 "[ ]" 1
197 1 60 ILE MD 1 61 MET H 5.000 . 5.000 3.110 3.110 3.110 . 0 0 "[ ]" 1
198 1 60 ILE MD 1 62 ILE H 4.000 . 4.000 3.128 3.128 3.128 . 0 0 "[ ]" 1
199 1 65 ALA MB 1 66 VAL H 3.000 . 4.000 3.267 3.267 3.267 . 0 0 "[ ]" 1
200 1 66 VAL HB 1 67 ARG H 5.000 . 6.000 4.115 4.115 4.115 . 0 0 "[ ]" 1
201 1 67 ARG HA 1 68 GLU H 5.000 . 5.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
202 1 71 ASP QB 1 72 PHE H 3.000 . 4.000 2.754 2.754 2.754 . 0 0 "[ ]" 1
203 1 80 ASN HB3 1 81 VAL H 3.000 . 3.000 2.601 2.601 2.601 . 0 0 "[ ]" 1
204 1 80 ASN HA 1 81 VAL H 4.000 . 4.000 3.379 3.379 3.379 . 0 0 "[ ]" 1
205 1 80 ASN HB2 1 81 VAL H 3.000 . 3.000 1.986 1.986 1.986 . 0 0 "[ ]" 1
206 1 81 VAL HA 1 82 LEU H 3.000 . 3.000 2.014 2.014 2.014 . 0 0 "[ ]" 1
207 1 81 VAL HB 1 82 LEU H 6.000 . 7.000 4.302 4.302 4.302 . 0 0 "[ ]" 1
208 1 81 VAL QG 1 82 LEU H 4.000 . 5.000 2.913 2.913 2.913 . 0 0 "[ ]" 1
209 1 81 VAL HA 1 83 ALA H 4.000 . 4.000 4.345 4.345 4.345 0.345 1 0 "[ ]" 1
210 1 91 GLY HA3 1 92 ILE H 4.000 . 4.000 2.319 2.319 2.319 . 0 0 "[ ]" 1
211 1 91 GLY HA2 1 92 ILE H 4.000 . 4.000 3.463 3.463 3.463 . 0 0 "[ ]" 1
212 1 92 ILE QG 1 93 ASN H 5.000 . 6.000 3.130 3.130 3.130 . 0 0 "[ ]" 1
213 1 92 ILE MD 1 93 ASN H 3.000 . 3.000 1.986 1.986 1.986 . 0 0 "[ ]" 1
214 1 98 PHE QB 1 99 ASP H 5.000 . 6.000 2.506 2.506 2.506 . 0 0 "[ ]" 1
215 1 100 ASP HA 1 101 ASP H 6.000 . 6.000 2.105 2.105 2.105 . 0 0 "[ ]" 1
216 1 98 PHE QB 1 101 ASP H 5.000 . 6.000 3.484 3.484 3.484 . 0 0 "[ ]" 1
217 1 100 ASP HA 1 102 GLU H 5.000 . 5.000 5.088 5.088 5.088 0.088 1 0 "[ ]" 1
218 1 99 ASP QB 1 102 GLU H 4.000 . 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
219 1 102 GLU QG 1 103 GLN H 5.000 . 6.000 4.163 4.163 4.163 . 0 0 "[ ]" 1
220 1 102 GLU QB 1 103 GLN H 5.000 . 6.000 2.049 2.049 2.049 . 0 0 "[ ]" 1
221 1 104 TRP QB 1 105 THR H 6.000 . 7.000 3.186 3.186 3.186 . 0 0 "[ ]" 1
222 1 105 THR HG1 1 106 LYS H 6.000 . 6.000 3.307 3.307 3.307 . 0 0 "[ ]" 1
223 1 106 LYS HE3 1 107 ASP H 5.000 . 5.000 2.643 2.643 2.643 . 0 0 "[ ]" 1
224 1 106 LYS HE2 1 107 ASP H 5.000 . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
225 1 106 LYS HB3 1 107 ASP H 5.000 . 5.000 4.041 4.041 4.041 . 0 0 "[ ]" 1
226 1 106 LYS HB2 1 107 ASP H 4.000 . 4.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
227 1 105 THR HG1 1 107 ASP H 4.000 . 4.000 3.122 3.122 3.122 . 0 0 "[ ]" 1
228 1 106 LYS HE3 1 109 THR H 6.000 . 6.000 6.046 6.046 6.046 0.046 1 0 "[ ]" 1
229 1 106 LYS HE3 1 111 THR H 5.000 . 5.000 5.320 5.320 5.320 0.320 1 0 "[ ]" 1
230 1 109 THR HB 1 110 GLY H 3.000 . 4.000 3.409 3.409 3.409 . 0 0 "[ ]" 1
231 1 113 LEU QB 1 114 PHE H 5.000 . 6.000 3.130 3.130 3.130 . 0 0 "[ ]" 1
232 1 125 LEU QB 1 127 LEU H 4.000 . 5.000 4.088 4.088 4.088 . 0 0 "[ ]" 1
233 1 134 GLU QG 1 135 ALA H 5.000 . 6.000 3.005 3.005 3.005 . 0 0 "[ ]" 1
234 1 160 ILE HB 1 161 GLN H 4.000 . 5.000 4.154 4.154 4.154 . 0 0 "[ ]" 1
235 1 160 ILE HB 1 162 SER H 4.000 . 5.000 5.213 5.213 5.213 0.213 1 0 "[ ]" 1
236 1 160 ILE HB 1 163 LEU H 4.000 . 4.000 4.203 4.203 4.203 0.203 1 0 "[ ]" 1
237 1 161 GLN HB3 1 163 LEU H 4.000 . 4.000 4.488 4.488 4.488 0.488 1 0 "[ ]" 1
238 1 161 GLN HB2 1 163 LEU H 4.000 . 4.000 4.330 4.330 4.330 0.330 1 0 "[ ]" 1
239 1 80 ASN QD 1 81 VAL H 5.000 . 6.000 4.168 4.168 4.168 . 0 0 "[ ]" 1
240 1 39 LEU QD 1 40 LYS H 4.000 . 6.400 3.862 3.862 3.862 . 0 0 "[ ]" 1
241 1 39 LEU QD 1 50 PHE H 5.000 . 7.400 5.463 5.463 5.463 . 0 0 "[ ]" 1
242 1 10 TRP H 1 164 TYR HH 4.000 . 4.000 2.536 2.536 2.536 . 0 0 "[ ]" 1
243 1 10 TRP HD1 1 164 TYR HH 4.000 . 4.000 2.997 2.997 2.997 . 0 0 "[ ]" 1
244 1 83 ALA MB 1 98 PHE HA 3.000 . 4.000 2.678 2.678 2.678 . 0 0 "[ ]" 1
245 1 98 PHE HA 1 101 ASP QB 3.000 . 4.000 3.704 3.704 3.704 . 0 0 "[ ]" 1
246 1 83 ALA MB 1 84 HIS HA 3.000 . 4.000 3.482 3.482 3.482 . 0 0 "[ ]" 1
247 1 85 ALA HA 1 86 TYR H 3.000 . 4.000 3.034 3.034 3.034 . 0 0 "[ ]" 1
248 1 83 ALA H 1 85 ALA HA 3.000 . 4.000 4.675 4.675 4.675 0.675 1 1 [+] 1
249 1 114 PHE HA 1 117 ALA MB 3.000 . 4.000 2.897 2.897 2.897 . 0 0 "[ ]" 1
250 1 115 LEU HA 1 118 ALA H 3.000 . 4.000 3.995 3.995 3.995 . 0 0 "[ ]" 1
251 1 118 ALA HA 1 121 ILE HB 3.000 . 4.000 3.269 3.269 3.269 . 0 0 "[ ]" 1
252 1 119 HIS HA 1 122 GLY QA 3.000 . 3.000 3.245 3.245 3.245 0.245 1 0 "[ ]" 1
253 1 120 GLU HA 1 123 HIS H 3.000 . 3.000 3.080 3.080 3.080 0.080 1 0 "[ ]" 1
254 1 122 GLY QA 1 125 LEU QB 3.000 . 4.000 2.885 2.885 2.885 . 0 0 "[ ]" 1
255 1 124 SER HA 1 126 GLY H 4.000 . 4.000 4.151 4.151 4.151 0.151 1 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 90
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 5.799
_Distance_constraint_stats_list.Viol_max 0.531
_Distance_constraint_stats_list.Viol_rms 0.1131
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0644
_Distance_constraint_stats_list.Viol_average_violations_only 0.1289
_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 13 THR 0.000 0.000 . 0 "[ ]"
1 15 LEU 0.403 0.195 1 0 "[ ]"
1 17 TYR 0.000 0.000 . 0 "[ ]"
1 18 ARG 0.002 0.002 1 0 "[ ]"
1 19 ILE 0.066 0.037 1 0 "[ ]"
1 20 VAL 0.264 0.158 1 0 "[ ]"
1 29 ASP 0.101 0.101 1 0 "[ ]"
1 30 ALA 0.130 0.081 1 0 "[ ]"
1 31 VAL 0.101 0.101 1 0 "[ ]"
1 32 ASP 0.152 0.094 1 0 "[ ]"
1 33 SER 0.311 0.210 1 0 "[ ]"
1 34 ALA 0.130 0.081 1 0 "[ ]"
1 35 VAL 0.241 0.140 1 0 "[ ]"
1 36 GLU 0.152 0.094 1 0 "[ ]"
1 37 LYS 0.246 0.210 1 0 "[ ]"
1 38 ALA 0.388 0.254 1 0 "[ ]"
1 39 LEU 0.355 0.140 1 0 "[ ]"
1 40 LYS 0.018 0.018 1 0 "[ ]"
1 41 VAL 0.259 0.158 1 0 "[ ]"
1 42 TRP 1.017 0.355 1 0 "[ ]"
1 43 GLU 0.215 0.118 1 0 "[ ]"
1 44 GLU 0.018 0.018 1 0 "[ ]"
1 45 VAL 0.223 0.158 1 0 "[ ]"
1 46 THR 0.629 0.355 1 0 "[ ]"
1 49 THR 0.310 0.195 1 0 "[ ]"
1 51 SER 0.093 0.093 1 0 "[ ]"
1 53 LEU 0.066 0.037 1 0 "[ ]"
1 60 ILE 0.002 0.002 1 0 "[ ]"
1 61 MET 0.089 0.089 1 0 "[ ]"
1 62 ILE 0.264 0.158 1 0 "[ ]"
1 63 SER 0.420 0.396 1 0 "[ ]"
1 65 ALA 0.562 0.448 1 0 "[ ]"
1 84 HIS 0.547 0.531 1 1 [+]
1 86 TYR 0.648 0.487 1 0 "[ ]"
1 95 ASP 0.648 0.487 1 0 "[ ]"
1 96 ALA 0.509 0.396 1 0 "[ ]"
1 97 HIS 0.547 0.531 1 1 [+]
1 98 PHE 0.114 0.058 1 0 "[ ]"
1 100 ASP 0.448 0.448 1 0 "[ ]"
1 115 LEU 0.028 0.014 1 0 "[ ]"
1 116 VAL 0.035 0.035 1 0 "[ ]"
1 117 ALA 0.000 0.000 . 0 "[ ]"
1 118 ALA 0.057 0.057 1 0 "[ ]"
1 119 HIS 0.028 0.014 1 0 "[ ]"
1 120 GLU 0.035 0.035 1 0 "[ ]"
1 121 ILE 0.030 0.030 1 0 "[ ]"
1 122 GLY 0.057 0.057 1 0 "[ ]"
1 123 HIS 0.000 0.000 . 0 "[ ]"
1 124 SER 0.000 0.000 . 0 "[ ]"
1 125 LEU 0.030 0.030 1 0 "[ ]"
1 155 ASP 0.000 0.000 . 0 "[ ]"
1 156 ASP 0.000 0.000 . 0 "[ ]"
1 157 ILE 0.004 0.004 1 0 "[ ]"
1 158 ASN 0.112 0.112 1 0 "[ ]"
1 159 GLY 0.191 0.191 1 0 "[ ]"
1 160 ILE 0.000 0.000 . 0 "[ ]"
1 161 GLN 0.004 0.004 1 0 "[ ]"
1 162 SER 0.112 0.112 1 0 "[ ]"
1 163 LEU 0.191 0.191 1 0 "[ ]"
1 164 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 13 THR O 1 49 THR H . . 2.100 1.913 1.913 1.913 . 0 0 "[ ]" 2
2 1 15 LEU H 1 49 THR O . . 2.100 2.295 2.295 2.295 0.195 1 0 "[ ]" 2
3 1 15 LEU O 1 51 SER H . . 2.100 2.193 2.193 2.193 0.093 1 0 "[ ]" 2
4 1 17 TYR H 1 51 SER O . . 2.100 1.940 1.940 1.940 . 0 0 "[ ]" 2
5 1 17 TYR O 1 53 LEU H . . 2.100 2.050 2.050 2.050 . 0 0 "[ ]" 2
6 1 19 ILE H 1 53 LEU O . . 2.100 2.137 2.137 2.137 0.037 1 0 "[ ]" 2
7 1 18 ARG H 1 60 ILE O . . 2.100 1.898 1.898 1.898 0.002 1 0 "[ ]" 2
8 1 18 ARG O 1 62 ILE H . . 2.100 1.903 1.903 1.903 . 0 0 "[ ]" 2
9 1 20 VAL H 1 62 ILE O . . 2.100 2.258 2.258 2.258 0.158 1 0 "[ ]" 2
10 1 61 MET O 1 96 ALA H . . 2.100 2.189 2.189 2.189 0.089 1 0 "[ ]" 2
11 1 63 SER H 1 96 ALA O . . 2.100 2.496 2.496 2.496 0.396 1 0 "[ ]" 2
12 1 63 SER O 1 98 PHE H . . 2.100 2.065 2.065 2.065 . 0 0 "[ ]" 2
13 1 65 ALA H 1 98 PHE O . . 2.100 2.158 2.158 2.158 0.058 1 0 "[ ]" 2
14 1 65 ALA O 1 100 ASP H . . 2.100 2.548 2.548 2.548 0.448 1 0 "[ ]" 2
15 1 86 TYR O 1 95 ASP H . . 2.100 2.587 2.587 2.587 0.487 1 0 "[ ]" 2
16 1 86 TYR H 1 95 ASP O . . 2.100 2.224 2.224 2.224 0.124 1 0 "[ ]" 2
17 1 84 HIS O 1 97 HIS H . . 2.100 2.631 2.631 2.631 0.531 1 1 [+] 2
18 1 84 HIS H 1 97 HIS O . . 2.100 1.884 1.884 1.884 0.016 1 0 "[ ]" 2
19 1 29 ASP O 1 33 SER H . . 2.100 2.201 2.201 2.201 0.101 1 0 "[ ]" 2
20 1 30 ALA O 1 34 ALA H . . 2.100 2.149 2.149 2.149 0.049 1 0 "[ ]" 2
21 1 31 VAL O 1 35 VAL H . . 2.100 2.201 2.201 2.201 0.101 1 0 "[ ]" 2
22 1 32 ASP O 1 36 GLU H . . 2.100 2.194 2.194 2.194 0.094 1 0 "[ ]" 2
23 1 33 SER O 1 37 LYS H . . 2.100 2.310 2.310 2.310 0.210 1 0 "[ ]" 2
24 1 34 ALA O 1 38 ALA H . . 2.100 2.026 2.026 2.026 . 0 0 "[ ]" 2
25 1 35 VAL O 1 39 LEU H . . 2.100 2.240 2.240 2.240 0.140 1 0 "[ ]" 2
26 1 36 GLU O 1 40 LYS H . . 2.100 2.050 2.050 2.050 . 0 0 "[ ]" 2
27 1 37 LYS O 1 41 VAL H . . 2.100 2.136 2.136 2.136 0.036 1 0 "[ ]" 2
28 1 38 ALA O 1 42 TRP H . . 2.100 2.354 2.354 2.354 0.254 1 0 "[ ]" 2
29 1 39 LEU O 1 43 GLU H . . 2.100 2.218 2.218 2.218 0.118 1 0 "[ ]" 2
30 1 40 LYS O 1 44 GLU H . . 2.100 1.908 1.908 1.908 . 0 0 "[ ]" 2
31 1 41 VAL O 1 45 VAL H . . 2.100 2.258 2.258 2.258 0.158 1 0 "[ ]" 2
32 1 42 TRP O 1 46 THR H . . 2.100 2.374 2.374 2.374 0.274 1 0 "[ ]" 2
33 1 115 LEU O 1 119 HIS H . . 2.100 2.113 2.113 2.113 0.013 1 0 "[ ]" 2
34 1 116 VAL O 1 120 GLU H . . 2.100 1.865 1.865 1.865 0.035 1 0 "[ ]" 2
35 1 117 ALA O 1 121 ILE H . . 2.100 1.980 1.980 1.980 . 0 0 "[ ]" 2
36 1 118 ALA O 1 122 GLY H . . 2.100 2.157 2.157 2.157 0.057 1 0 "[ ]" 2
37 1 119 HIS O 1 123 HIS H . . 2.100 1.967 1.967 1.967 . 0 0 "[ ]" 2
38 1 120 GLU O 1 124 SER H . . 2.100 2.013 2.013 2.013 . 0 0 "[ ]" 2
39 1 121 ILE O 1 125 LEU H . . 2.100 2.130 2.130 2.130 0.030 1 0 "[ ]" 2
40 1 155 ASP O 1 159 GLY H . . 2.100 2.092 2.092 2.092 . 0 0 "[ ]" 2
41 1 156 ASP O 1 160 ILE H . . 2.100 2.037 2.037 2.037 . 0 0 "[ ]" 2
42 1 157 ILE O 1 161 GLN H . . 2.100 2.104 2.104 2.104 0.004 1 0 "[ ]" 2
43 1 158 ASN O 1 162 SER H . . 2.100 2.212 2.212 2.212 0.112 1 0 "[ ]" 2
44 1 159 GLY O 1 163 LEU H . . 2.100 2.291 2.291 2.291 0.191 1 0 "[ ]" 2
45 1 160 ILE O 1 164 TYR H . . 2.100 2.030 2.030 2.030 . 0 0 "[ ]" 2
46 1 13 THR O 1 49 THR N . 2.800 3.100 2.908 2.908 2.908 . 0 0 "[ ]" 2
47 1 15 LEU N 1 49 THR O . 2.800 3.100 3.215 3.215 3.215 0.115 1 0 "[ ]" 2
48 1 15 LEU O 1 51 SER N . 2.800 3.100 2.820 2.820 2.820 . 0 0 "[ ]" 2
49 1 17 TYR N 1 51 SER O . 2.800 3.100 2.861 2.861 2.861 . 0 0 "[ ]" 2
50 1 17 TYR O 1 53 LEU N . 2.800 3.100 2.808 2.808 2.808 . 0 0 "[ ]" 2
51 1 19 ILE N 1 53 LEU O . 2.800 3.100 3.130 3.130 3.130 0.030 1 0 "[ ]" 2
52 1 18 ARG N 1 60 ILE O . 2.800 3.100 2.915 2.915 2.915 . 0 0 "[ ]" 2
53 1 18 ARG O 1 62 ILE N . 2.800 3.100 2.844 2.844 2.844 . 0 0 "[ ]" 2
54 1 20 VAL N 1 62 ILE O . 2.800 3.100 3.206 3.206 3.206 0.106 1 0 "[ ]" 2
55 1 61 MET O 1 96 ALA N . 2.800 3.100 3.063 3.063 3.063 . 0 0 "[ ]" 2
56 1 63 SER N 1 96 ALA O . 2.800 3.100 3.124 3.124 3.124 0.024 1 0 "[ ]" 2
57 1 63 SER O 1 98 PHE N . 2.800 3.100 3.017 3.017 3.017 . 0 0 "[ ]" 2
58 1 65 ALA N 1 98 PHE O . 2.800 3.100 2.744 2.744 2.744 0.056 1 0 "[ ]" 2
59 1 65 ALA O 1 100 ASP N . 2.800 3.100 2.920 2.920 2.920 . 0 0 "[ ]" 2
60 1 86 TYR O 1 95 ASP N . 2.800 3.100 3.137 3.137 3.137 0.037 1 0 "[ ]" 2
61 1 86 TYR N 1 95 ASP O . 2.800 3.100 3.057 3.057 3.057 . 0 0 "[ ]" 2
62 1 84 HIS O 1 97 HIS N . 2.800 3.100 2.972 2.972 2.972 . 0 0 "[ ]" 2
63 1 84 HIS N 1 97 HIS O . 2.800 3.100 2.893 2.893 2.893 . 0 0 "[ ]" 2
64 1 29 ASP O 1 33 SER N . 2.800 3.100 3.027 3.027 3.027 . 0 0 "[ ]" 2
65 1 30 ALA O 1 34 ALA N . 2.800 3.100 3.181 3.181 3.181 0.081 1 0 "[ ]" 2
66 1 31 VAL O 1 35 VAL N . 2.800 3.100 3.033 3.033 3.033 . 0 0 "[ ]" 2
67 1 32 ASP O 1 36 GLU N . 2.800 3.100 3.158 3.158 3.158 0.058 1 0 "[ ]" 2
68 1 33 SER O 1 37 LYS N . 2.800 3.100 3.061 3.061 3.061 . 0 0 "[ ]" 2
69 1 34 ALA O 1 38 ALA N . 2.800 3.100 3.043 3.043 3.043 . 0 0 "[ ]" 2
70 1 35 VAL O 1 39 LEU N . 2.800 3.100 3.034 3.034 3.034 . 0 0 "[ ]" 2
71 1 36 GLU O 1 40 LYS N . 2.800 3.100 3.003 3.003 3.003 . 0 0 "[ ]" 2
72 1 37 LYS O 1 41 VAL N . 2.800 3.100 2.901 2.901 2.901 . 0 0 "[ ]" 2
73 1 38 ALA O 1 42 TRP N . 2.800 3.100 3.234 3.234 3.234 0.134 1 0 "[ ]" 2
74 1 39 LEU O 1 43 GLU N . 2.800 3.100 3.197 3.197 3.197 0.097 1 0 "[ ]" 2
75 1 40 LYS O 1 44 GLU N . 2.800 3.100 2.782 2.782 2.782 0.018 1 0 "[ ]" 2
76 1 41 VAL O 1 45 VAL N . 2.800 3.100 3.165 3.165 3.165 0.065 1 0 "[ ]" 2
77 1 42 TRP O 1 46 THR N . 2.800 3.100 3.455 3.455 3.455 0.355 1 0 "[ ]" 2
78 1 115 LEU O 1 119 HIS N . 2.800 3.100 3.114 3.114 3.114 0.014 1 0 "[ ]" 2
79 1 116 VAL O 1 120 GLU N . 2.800 3.100 2.897 2.897 2.897 . 0 0 "[ ]" 2
80 1 117 ALA O 1 121 ILE N . 2.800 3.100 2.941 2.941 2.941 . 0 0 "[ ]" 2
81 1 118 ALA O 1 122 GLY N . 2.800 3.100 2.977 2.977 2.977 . 0 0 "[ ]" 2
82 1 119 HIS O 1 123 HIS N . 2.800 3.100 2.924 2.924 2.924 . 0 0 "[ ]" 2
83 1 120 GLU O 1 124 SER N . 2.800 3.100 2.982 2.982 2.982 . 0 0 "[ ]" 2
84 1 121 ILE O 1 125 LEU N . 2.800 3.100 2.890 2.890 2.890 . 0 0 "[ ]" 2
85 1 155 ASP O 1 159 GLY N . 2.800 3.100 3.069 3.069 3.069 . 0 0 "[ ]" 2
86 1 156 ASP O 1 160 ILE N . 2.800 3.100 3.062 3.062 3.062 . 0 0 "[ ]" 2
87 1 157 ILE O 1 161 GLN N . 2.800 3.100 2.990 2.990 2.990 . 0 0 "[ ]" 2
88 1 158 ASN O 1 162 SER N . 2.800 3.100 3.091 3.091 3.091 . 0 0 "[ ]" 2
89 1 159 GLY O 1 163 LEU N . 2.800 3.100 2.858 2.858 2.858 . 0 0 "[ ]" 2
90 1 160 ILE O 1 164 TYR N . 2.800 3.100 2.939 2.939 2.939 . 0 0 "[ ]" 2
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