NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373115 |
1dox   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dox
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 404
_Distance_constraint_stats_list.Viol_count 128
_Distance_constraint_stats_list.Viol_total 37.800
_Distance_constraint_stats_list.Viol_max 0.384
_Distance_constraint_stats_list.Viol_rms 0.0411
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0984
_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 0.000 0.000 . 0 "[ ]"
1 2 SER 0.071 0.071 2 0 "[ ]"
1 3 TYR 0.713 0.309 1 0 "[ ]"
1 4 THR 0.962 0.355 3 0 "[ ]"
1 5 VAL 0.109 0.109 1 0 "[ ]"
1 6 LYS 0.124 0.124 1 0 "[ ]"
1 7 LEU 1.460 0.279 1 0 "[ ]"
1 8 ILE 0.436 0.099 2 0 "[ ]"
1 9 THR 0.425 0.136 1 0 "[ ]"
1 10 PRO 0.136 0.136 1 0 "[ ]"
1 11 ASP 0.000 0.000 . 0 "[ ]"
1 12 GLY 0.000 0.000 . 0 "[ ]"
1 13 GLU 0.177 0.091 3 0 "[ ]"
1 14 SER 0.559 0.224 1 0 "[ ]"
1 15 SER 0.153 0.153 1 0 "[ ]"
1 16 ILE 0.309 0.309 1 0 "[ ]"
1 17 GLU 0.051 0.051 2 0 "[ ]"
1 18 CYS 0.347 0.109 1 0 "[ ]"
1 19 SER 0.157 0.073 1 0 "[ ]"
1 20 ASP 0.517 0.199 3 0 "[ ]"
1 21 ASP 0.433 0.314 2 0 "[ ]"
1 22 THR 0.254 0.152 1 0 "[ ]"
1 23 TYR 0.100 0.100 1 0 "[ ]"
1 24 ILE 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.000 0.000 . 0 "[ ]"
1 26 ASP 0.000 0.000 . 0 "[ ]"
1 27 ALA 0.002 0.002 2 0 "[ ]"
1 28 ALA 0.078 0.076 2 0 "[ ]"
1 29 GLU 0.076 0.076 2 0 "[ ]"
1 30 GLU 0.119 0.112 2 0 "[ ]"
1 31 ALA 0.231 0.112 2 0 "[ ]"
1 32 GLY 0.177 0.073 3 0 "[ ]"
1 33 LEU 0.608 0.217 1 0 "[ ]"
1 34 ASP 0.577 0.217 1 0 "[ ]"
1 35 LEU 0.035 0.021 3 0 "[ ]"
1 49 GLY 0.000 0.000 . 0 "[ ]"
1 50 LYS 0.102 0.102 3 0 "[ ]"
1 51 ILE 0.374 0.155 3 0 "[ ]"
1 52 THR 0.030 0.030 2 0 "[ ]"
1 53 ALA 0.565 0.155 3 0 "[ ]"
1 54 GLY 0.152 0.092 3 0 "[ ]"
1 55 SER 0.691 0.287 3 0 "[ ]"
1 56 VAL 0.595 0.273 2 0 "[ ]"
1 57 ASP 0.131 0.102 3 0 "[ ]"
1 58 GLN 0.714 0.210 2 0 "[ ]"
1 59 SER 0.038 0.020 3 0 "[ ]"
1 60 ASP 0.127 0.095 1 0 "[ ]"
1 61 GLN 0.038 0.020 3 0 "[ ]"
1 65 ASP 0.000 0.000 . 0 "[ ]"
1 66 ASP 0.980 0.237 2 0 "[ ]"
1 67 ASP 0.066 0.066 2 0 "[ ]"
1 68 GLN 0.705 0.209 2 0 "[ ]"
1 69 ILE 0.716 0.237 2 0 "[ ]"
1 70 GLU 0.273 0.175 3 0 "[ ]"
1 71 ALA 0.281 0.156 3 0 "[ ]"
1 72 GLY 0.995 0.347 2 0 "[ ]"
1 73 TYR 0.342 0.116 1 0 "[ ]"
1 74 VAL 0.000 0.000 . 0 "[ ]"
1 79 ALA 0.254 0.152 1 0 "[ ]"
1 80 TYR 1.199 0.314 2 0 "[ ]"
1 82 THR 1.134 0.199 3 0 "[ ]"
1 83 SER 0.158 0.158 2 0 "[ ]"
1 84 ASP 0.580 0.287 3 0 "[ ]"
1 85 CYS 0.803 0.355 3 0 "[ ]"
1 86 THR 1.376 0.384 1 0 "[ ]"
1 87 ILE 1.252 0.384 1 0 "[ ]"
1 88 GLU 0.000 0.000 . 0 "[ ]"
1 89 THR 0.473 0.279 1 0 "[ ]"
1 90 HIS 0.000 0.000 . 0 "[ ]"
1 91 LYS 0.000 0.000 . 0 "[ ]"
1 92 GLU 0.002 0.002 1 0 "[ ]"
1 93 GLU 0.025 0.025 1 0 "[ ]"
1 94 ASP 0.171 0.059 3 0 "[ ]"
1 95 LEU 0.305 0.066 1 0 "[ ]"
1 96 TYR 0.158 0.066 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 2 SER HA 1 3 TYR H 3.000 . 3.500 3.355 2.996 3.571 0.071 2 0 "[ ]" 1
2 1 3 TYR HA 1 4 THR H 3.000 . 3.500 3.021 2.471 3.527 0.027 2 0 "[ ]" 1
3 1 4 THR HA 1 5 VAL H 4.000 . 5.000 3.324 3.001 3.568 . 0 0 "[ ]" 1
4 1 5 VAL HA 1 6 LYS H 4.000 . 5.000 3.109 2.528 3.543 . 0 0 "[ ]" 1
5 1 7 LEU HA 1 8 ILE H 3.000 . 3.500 3.168 2.310 3.599 0.099 2 0 "[ ]" 1
6 1 8 ILE HA 1 9 THR H 3.000 . 3.500 2.545 2.122 3.360 . 0 0 "[ ]" 1
7 1 11 ASP HA 1 12 GLY H 4.000 . 5.000 2.470 2.450 2.504 . 0 0 "[ ]" 1
8 1 12 GLY HA3 1 13 GLU H 3.000 . 3.500 2.538 2.143 3.236 . 0 0 "[ ]" 1
9 1 12 GLY HA2 1 13 GLU H 3.000 . 3.500 2.853 2.143 3.251 . 0 0 "[ ]" 1
10 1 13 GLU HA 1 14 SER H 2.500 . 2.700 2.262 2.158 2.428 . 0 0 "[ ]" 1
11 1 14 SER HA 1 15 SER H 3.000 . 3.500 2.264 2.215 2.339 . 0 0 "[ ]" 1
12 1 15 SER HA 1 16 ILE H 3.000 . 3.500 2.261 2.242 2.279 . 0 0 "[ ]" 1
13 1 17 GLU HA 1 18 CYS H 3.000 . 3.500 3.240 2.787 3.551 0.051 2 0 "[ ]" 1
14 1 18 CYS HA 1 19 SER H 3.000 . 3.500 3.402 3.099 3.573 0.073 1 0 "[ ]" 1
15 1 19 SER HA 1 20 ASP H 3.000 . 3.500 2.828 2.587 2.972 . 0 0 "[ ]" 1
16 1 20 ASP HA 1 21 ASP H 4.000 . 5.000 2.873 2.661 3.020 . 0 0 "[ ]" 1
17 1 21 ASP HA 1 22 THR H 4.000 . 5.000 2.234 2.206 2.270 . 0 0 "[ ]" 1
18 1 22 THR HA 1 23 TYR H 4.000 . 5.000 3.113 2.225 3.617 . 0 0 "[ ]" 1
19 1 23 TYR HA 1 24 ILE H 4.000 . 5.000 2.439 2.244 2.787 . 0 0 "[ ]" 1
20 1 26 ASP HA 1 27 ALA H 4.000 . 5.000 3.612 3.580 3.637 . 0 0 "[ ]" 1
21 1 27 ALA HA 1 28 ALA H 3.000 . 3.500 3.462 3.438 3.502 0.002 2 0 "[ ]" 1
22 1 28 ALA HA 1 29 GLU H 4.000 . 5.000 3.511 3.446 3.566 . 0 0 "[ ]" 1
23 1 29 GLU HA 1 30 GLU H 4.000 . 5.000 3.407 3.271 3.493 . 0 0 "[ ]" 1
24 1 30 GLU HA 1 31 ALA H 3.000 . 3.500 3.499 3.491 3.504 0.004 2 0 "[ ]" 1
25 1 31 ALA HA 1 32 GLY H 4.000 . 5.000 3.459 3.431 3.476 . 0 0 "[ ]" 1
26 1 32 GLY QA 1 33 LEU H 2.500 . 3.700 2.721 2.656 2.779 . 0 0 "[ ]" 1
27 1 33 LEU HA 1 34 ASP H 3.000 . 3.500 2.866 2.819 2.927 . 0 0 "[ ]" 1
28 1 34 ASP HA 1 35 LEU H 4.000 . 5.000 3.005 2.270 3.378 . 0 0 "[ ]" 1
29 1 49 GLY QA 1 50 LYS H 4.000 . 6.000 2.252 2.187 2.351 . 0 0 "[ ]" 1
30 1 50 LYS HA 1 51 ILE H 3.000 . 3.500 2.231 2.140 2.326 . 0 0 "[ ]" 1
31 1 51 ILE HA 1 52 THR H 2.500 . 2.700 2.332 2.095 2.544 . 0 0 "[ ]" 1
32 1 52 THR HA 1 53 ALA H 3.000 . 3.500 3.173 3.059 3.229 . 0 0 "[ ]" 1
33 1 53 ALA HA 1 54 GLY H 3.000 . 3.500 3.048 2.182 3.560 0.060 1 0 "[ ]" 1
34 1 54 GLY QA 1 55 SER H 4.000 . 6.000 2.252 2.193 2.308 . 0 0 "[ ]" 1
35 1 55 SER HA 1 56 VAL H 2.500 . 2.700 2.780 2.609 2.973 0.273 2 0 "[ ]" 1
36 1 56 VAL HA 1 57 ASP H 2.500 . 2.700 2.282 2.253 2.315 . 0 0 "[ ]" 1
37 1 57 ASP HA 1 58 GLN H 3.000 . 3.500 3.106 2.187 3.602 0.102 3 0 "[ ]" 1
38 1 58 GLN HA 1 59 SER H 4.000 . 5.000 2.608 2.466 2.868 . 0 0 "[ ]" 1
39 1 60 ASP HA 1 61 GLN H 4.000 . 5.000 2.789 2.749 2.834 . 0 0 "[ ]" 1
40 1 65 ASP HA 1 66 ASP H 4.000 . 5.000 2.509 2.295 2.891 . 0 0 "[ ]" 1
41 1 66 ASP HA 1 67 ASP H 4.500 . 6.000 2.735 2.238 3.503 . 0 0 "[ ]" 1
42 1 69 ILE HA 1 70 GLU H 4.000 . 5.000 2.528 2.275 3.031 . 0 0 "[ ]" 1
43 1 70 GLU HA 1 71 ALA H 3.000 . 3.500 2.552 2.422 2.793 . 0 0 "[ ]" 1
44 1 71 ALA HA 1 72 GLY H 4.000 . 5.000 2.508 2.403 2.620 . 0 0 "[ ]" 1
45 1 72 GLY HA3 1 73 TYR H 3.000 . 3.500 2.898 2.760 3.025 . 0 0 "[ ]" 1
46 1 72 GLY HA2 1 73 TYR H 3.000 . 3.500 3.486 3.459 3.520 0.020 3 0 "[ ]" 1
47 1 73 TYR HA 1 74 VAL H 4.000 . 5.000 3.574 3.560 3.590 . 0 0 "[ ]" 1
48 1 79 ALA HA 1 80 TYR H 4.000 . 4.500 2.417 2.180 2.607 . 0 0 "[ ]" 1
49 1 82 THR HA 1 83 SER H 4.000 . 4.500 2.763 2.314 3.492 . 0 0 "[ ]" 1
50 1 85 CYS HA 1 86 THR H 3.000 . 3.500 2.584 2.293 2.866 . 0 0 "[ ]" 1
51 1 86 THR HA 1 87 ILE H 4.000 . 4.500 2.278 2.245 2.303 . 0 0 "[ ]" 1
52 1 87 ILE HA 1 88 GLU H 4.000 . 5.000 2.175 2.063 2.309 . 0 0 "[ ]" 1
53 1 88 GLU HA 1 89 THR H 3.000 . 3.500 2.712 2.202 3.197 . 0 0 "[ ]" 1
54 1 89 THR HA 1 90 HIS H 4.000 . 5.000 3.125 2.484 3.579 . 0 0 "[ ]" 1
55 1 90 HIS HA 1 91 LYS H 4.000 . 5.000 3.041 2.326 3.574 . 0 0 "[ ]" 1
56 1 91 LYS HA 1 92 GLU H 4.000 . 5.000 2.719 2.297 3.543 . 0 0 "[ ]" 1
57 1 93 GLU HA 1 94 ASP H 4.000 . 4.500 3.146 3.000 3.324 . 0 0 "[ ]" 1
58 1 94 ASP HA 1 95 LEU H 3.000 . 3.500 3.548 3.534 3.559 0.059 3 0 "[ ]" 1
59 1 95 LEU HA 1 96 TYR H 3.000 . 3.500 3.553 3.528 3.566 0.066 1 0 "[ ]" 1
60 1 2 SER H 1 3 TYR H 4.000 . 5.000 2.954 1.945 4.367 . 0 0 "[ ]" 1
61 1 3 TYR H 1 4 THR H 4.000 . 5.000 3.336 2.967 3.732 . 0 0 "[ ]" 1
62 1 4 THR H 1 5 VAL H 4.000 . 5.000 1.890 1.829 1.973 . 0 0 "[ ]" 1
63 1 8 ILE H 1 9 THR H 4.000 . 5.000 4.350 4.196 4.601 . 0 0 "[ ]" 1
64 1 11 ASP H 1 12 GLY H 4.000 . 5.000 3.393 3.279 3.492 . 0 0 "[ ]" 1
65 1 13 GLU H 1 14 SER H 4.500 . 6.000 4.167 3.359 4.587 . 0 0 "[ ]" 1
66 1 15 SER H 1 16 ILE H 4.500 . 6.000 4.183 3.893 4.441 . 0 0 "[ ]" 1
67 1 17 GLU H 1 18 CYS H 4.500 . 6.000 2.759 2.148 3.182 . 0 0 "[ ]" 1
68 1 18 CYS H 1 19 SER H 4.000 . 5.000 3.380 2.677 4.154 . 0 0 "[ ]" 1
69 1 20 ASP H 1 21 ASP H 4.000 . 5.000 2.423 1.870 2.826 . 0 0 "[ ]" 1
70 1 21 ASP H 1 22 THR H 4.500 . 6.000 3.784 3.702 3.879 . 0 0 "[ ]" 1
71 1 22 THR H 1 23 TYR H 4.000 . 5.000 3.588 2.939 4.390 . 0 0 "[ ]" 1
72 1 27 ALA H 1 28 ALA H 3.000 . 3.500 2.605 2.563 2.634 . 0 0 "[ ]" 1
73 1 28 ALA H 1 29 GLU H 3.000 . 3.500 2.889 2.434 3.576 0.076 2 0 "[ ]" 1
74 1 29 GLU H 1 30 GLU H 3.000 . 3.500 2.732 2.605 2.818 . 0 0 "[ ]" 1
75 1 30 GLU H 1 31 ALA H 2.500 . 2.700 2.262 2.056 2.418 . 0 0 "[ ]" 1
76 1 31 ALA H 1 32 GLY H 2.500 . 2.700 2.675 2.515 2.773 0.073 3 0 "[ ]" 1
77 1 32 GLY H 1 33 LEU H 2.500 . 2.700 2.034 1.842 2.398 . 0 0 "[ ]" 1
78 1 33 LEU H 1 34 ASP H 2.500 . 2.700 2.710 2.376 2.917 0.217 1 0 "[ ]" 1
79 1 34 ASP H 1 35 LEU H 4.000 . 5.000 3.255 2.369 3.831 . 0 0 "[ ]" 1
80 1 50 LYS H 1 51 ILE H 4.000 . 5.000 4.272 4.091 4.565 . 0 0 "[ ]" 1
81 1 51 ILE H 1 52 THR H 4.000 . 5.000 3.439 3.020 4.179 . 0 0 "[ ]" 1
82 1 52 THR H 1 53 ALA H 3.000 . 3.500 2.475 1.770 3.183 0.030 2 0 "[ ]" 1
83 1 53 ALA H 1 54 GLY H 3.000 . 3.500 3.347 2.968 3.592 0.092 3 0 "[ ]" 1
84 1 54 GLY H 1 55 SER H 4.000 . 5.000 4.430 4.077 4.731 . 0 0 "[ ]" 1
85 1 55 SER H 1 56 VAL H 4.000 . 5.000 4.424 4.382 4.507 . 0 0 "[ ]" 1
86 1 56 VAL H 1 57 ASP H 4.000 . 5.000 4.019 3.544 4.596 . 0 0 "[ ]" 1
87 1 57 ASP H 1 58 GLN H 4.000 . 5.000 3.213 2.890 3.812 . 0 0 "[ ]" 1
88 1 58 GLN H 1 59 SER H 3.000 . 3.500 2.657 1.934 3.153 . 0 0 "[ ]" 1
89 1 59 SER H 1 60 ASP H 4.000 . 5.000 1.988 1.871 2.217 . 0 0 "[ ]" 1
90 1 60 ASP H 1 61 GLN H 4.000 . 5.000 2.893 2.722 3.058 . 0 0 "[ ]" 1
91 1 66 ASP H 1 67 ASP H 3.000 . 3.500 3.062 2.800 3.566 0.066 2 0 "[ ]" 1
92 1 69 ILE H 1 70 GLU H 3.000 . 3.500 2.894 2.282 3.234 . 0 0 "[ ]" 1
93 1 70 GLU H 1 71 ALA H 3.000 . 3.500 2.898 2.750 3.036 . 0 0 "[ ]" 1
94 1 71 ALA H 1 72 GLY H 4.000 . 5.000 2.839 2.468 3.099 . 0 0 "[ ]" 1
95 1 72 GLY H 1 73 TYR H 2.500 . 2.700 2.807 2.799 2.816 0.116 1 0 "[ ]" 1
96 1 79 ALA H 1 80 TYR H 4.000 . 5.000 4.293 3.884 4.500 . 0 0 "[ ]" 1
97 1 82 THR H 1 83 SER H 3.000 . 3.500 3.330 2.965 3.658 0.158 2 0 "[ ]" 1
98 1 83 SER H 1 84 ASP H 4.000 . 5.000 2.666 2.604 2.748 . 0 0 "[ ]" 1
99 1 86 THR H 1 87 ILE H 3.000 . 3.500 3.738 3.604 3.884 0.384 1 0 "[ ]" 1
100 1 88 GLU H 1 89 THR H 4.000 . 5.000 4.113 3.388 4.493 . 0 0 "[ ]" 1
101 1 90 HIS H 1 91 LYS H 4.000 . 5.000 3.254 2.541 4.637 . 0 0 "[ ]" 1
102 1 92 GLU H 1 93 GLU H 4.000 . 5.000 2.611 2.477 2.685 . 0 0 "[ ]" 1
103 1 93 GLU H 1 94 ASP H 2.500 . 2.700 2.671 2.636 2.725 0.025 1 0 "[ ]" 1
104 1 94 ASP H 1 95 LEU H 3.000 . 3.500 2.057 1.844 2.311 . 0 0 "[ ]" 1
105 1 95 LEU H 1 96 TYR H 2.500 . 2.700 2.384 2.049 2.571 . 0 0 "[ ]" 1
106 1 2 SER HB3 1 3 TYR H 4.000 . 5.000 2.975 2.230 4.418 . 0 0 "[ ]" 1
107 1 2 SER HB2 1 3 TYR H 4.000 . 5.000 2.860 2.137 3.488 . 0 0 "[ ]" 1
108 1 3 TYR QB 1 4 THR H 3.000 . 4.500 3.212 1.810 3.985 . 0 0 "[ ]" 1
109 1 4 THR H 1 5 VAL QG 3.000 . 5.900 3.058 2.497 3.468 . 0 0 "[ ]" 1
110 1 4 THR HG1 1 5 VAL H 4.000 . 6.000 3.486 3.433 3.549 . 0 0 "[ ]" 1
111 1 5 VAL QG 1 6 LYS H 3.000 . 5.900 1.949 1.691 2.343 . 0 0 "[ ]" 1
112 1 6 LYS QG 1 7 LEU H 4.000 . 6.000 3.012 1.906 3.600 . 0 0 "[ ]" 1
113 1 7 LEU MD1 1 8 ILE H 4.000 . 6.000 3.056 1.654 4.063 . 0 0 "[ ]" 1
114 1 7 LEU MD2 1 8 ILE H 4.000 . 6.000 3.813 2.925 4.452 . 0 0 "[ ]" 1
115 1 7 LEU QB 1 8 ILE H 4.000 . 6.000 2.620 1.846 3.612 . 0 0 "[ ]" 1
116 1 7 LEU HG 1 8 ILE H 4.000 . 5.000 3.614 2.902 4.379 . 0 0 "[ ]" 1
117 1 8 ILE QG 1 9 THR H 4.000 . 6.000 1.991 1.789 2.385 . 0 0 "[ ]" 1
118 1 11 ASP HB3 1 12 GLY H 4.000 . 5.000 4.339 4.330 4.356 . 0 0 "[ ]" 1
119 1 11 ASP HB2 1 12 GLY H 4.000 . 5.000 4.629 4.588 4.651 . 0 0 "[ ]" 1
120 1 13 GLU QB 1 14 SER H 3.000 . 4.500 3.741 3.530 3.942 . 0 0 "[ ]" 1
121 1 14 SER HB3 1 15 SER H 4.000 . 5.000 3.945 3.409 4.321 . 0 0 "[ ]" 1
122 1 14 SER HB2 1 15 SER H 4.000 . 5.000 4.195 3.968 4.462 . 0 0 "[ ]" 1
123 1 15 SER HB3 1 16 ILE H 4.000 . 5.000 3.886 3.653 4.341 . 0 0 "[ ]" 1
124 1 15 SER HB2 1 16 ILE H 4.000 . 5.000 4.163 3.927 4.573 . 0 0 "[ ]" 1
125 1 17 GLU QB 1 18 CYS H 4.000 . 6.000 3.358 2.614 4.037 . 0 0 "[ ]" 1
126 1 17 GLU QG 1 18 CYS H 4.000 . 5.000 3.861 3.653 4.159 . 0 0 "[ ]" 1
127 1 18 CYS QB 1 19 SER H 4.000 . 6.000 2.693 1.879 3.678 . 0 0 "[ ]" 1
128 1 21 ASP QB 1 22 THR H 4.000 . 6.000 3.642 3.480 3.952 . 0 0 "[ ]" 1
129 1 22 THR HG1 1 23 TYR H 4.000 . 6.000 2.823 2.021 4.009 . 0 0 "[ ]" 1
130 1 23 TYR QB 1 24 ILE H 4.000 . 6.000 3.607 2.935 4.074 . 0 0 "[ ]" 1
131 1 26 ASP HB3 1 27 ALA H 4.000 . 5.000 2.457 2.125 3.067 . 0 0 "[ ]" 1
132 1 26 ASP HB2 1 27 ALA H 4.000 . 5.000 2.948 2.334 3.512 . 0 0 "[ ]" 1
133 1 27 ALA MB 1 28 ALA H 4.000 . 6.000 2.921 2.658 3.086 . 0 0 "[ ]" 1
134 1 27 ALA H 1 28 ALA MB 4.500 . 6.500 4.243 4.207 4.286 . 0 0 "[ ]" 1
135 1 28 ALA MB 1 29 GLU H 3.000 . 4.500 2.340 1.760 2.707 . 0 0 "[ ]" 1
136 1 29 GLU QB 1 30 GLU H 3.000 . 4.500 2.980 2.685 3.521 . 0 0 "[ ]" 1
137 1 30 GLU QB 1 31 ALA H 2.500 . 3.700 2.416 2.257 2.554 . 0 0 "[ ]" 1
138 1 30 GLU HG3 1 31 ALA H 4.000 . 5.000 4.316 3.464 5.112 0.112 2 0 "[ ]" 1
139 1 30 GLU HG2 1 31 ALA H 4.000 . 5.000 4.699 4.399 4.932 . 0 0 "[ ]" 1
140 1 30 GLU H 1 31 ALA MB 3.000 . 4.500 3.807 3.716 3.874 . 0 0 "[ ]" 1
141 1 32 GLY H 1 33 LEU QB 4.500 . 7.000 4.672 4.352 5.209 . 0 0 "[ ]" 1
142 1 32 GLY H 1 33 LEU HG 4.000 . 5.000 4.707 4.056 5.038 0.038 1 0 "[ ]" 1
143 1 32 GLY H 1 33 LEU QD 3.000 . 5.900 3.788 3.559 3.906 . 0 0 "[ ]" 1
144 1 33 LEU QD 1 34 ASP H 3.000 . 5.900 3.986 3.971 4.014 . 0 0 "[ ]" 1
145 1 33 LEU HG 1 34 ASP H 3.000 . 3.500 3.563 3.536 3.584 0.084 2 0 "[ ]" 1
146 1 34 ASP H 1 35 LEU QB 4.000 . 6.000 5.165 4.979 5.269 . 0 0 "[ ]" 1
147 1 34 ASP H 1 35 LEU HG 4.000 . 5.000 4.764 4.257 5.021 0.021 3 0 "[ ]" 1
148 1 50 LYS QB 1 51 ILE H 4.000 . 6.000 3.772 3.515 3.930 . 0 0 "[ ]" 1
149 1 50 LYS QD 1 51 ILE H 4.000 . 6.000 3.761 2.141 4.944 . 0 0 "[ ]" 1
150 1 51 ILE HB 1 52 THR H 4.000 . 5.000 4.164 3.583 4.468 . 0 0 "[ ]" 1
151 1 51 ILE QG 1 52 THR H 4.000 . 6.000 3.588 3.450 3.771 . 0 0 "[ ]" 1
152 1 52 THR HB 1 53 ALA H 4.000 . 5.000 4.374 4.249 4.496 . 0 0 "[ ]" 1
153 1 53 ALA MB 1 54 GLY H 3.000 . 4.500 2.842 1.827 3.469 . 0 0 "[ ]" 1
154 1 55 SER HB3 1 56 VAL H 4.000 . 5.000 3.144 2.404 3.650 . 0 0 "[ ]" 1
155 1 55 SER HB2 1 56 VAL H 3.000 . 3.500 2.341 1.785 3.121 0.015 2 0 "[ ]" 1
156 1 56 VAL HB 1 57 ASP H 4.000 . 5.000 4.415 4.252 4.510 . 0 0 "[ ]" 1
157 1 56 VAL MG1 1 57 ASP H 4.000 . 6.000 3.480 2.797 4.101 . 0 0 "[ ]" 1
158 1 56 VAL MG2 1 57 ASP H 4.000 . 6.000 3.322 2.548 4.254 . 0 0 "[ ]" 1
159 1 57 ASP QB 1 58 GLN H 4.000 . 6.000 2.534 1.944 3.477 . 0 0 "[ ]" 1
160 1 60 ASP QB 1 61 GLN H 4.000 . 6.000 3.894 3.866 3.921 . 0 0 "[ ]" 1
161 1 65 ASP HB3 1 66 ASP H 4.000 . 5.000 3.016 2.329 3.828 . 0 0 "[ ]" 1
162 1 65 ASP HB2 1 66 ASP H 4.000 . 5.000 3.472 2.539 4.188 . 0 0 "[ ]" 1
163 1 66 ASP HB3 1 67 ASP H 4.000 . 5.000 3.855 3.105 4.412 . 0 0 "[ ]" 1
164 1 66 ASP HB2 1 67 ASP H 4.000 . 5.000 3.728 2.241 4.680 . 0 0 "[ ]" 1
165 1 67 ASP H 1 68 GLN NE2 4.000 . 5.000 4.259 4.199 4.315 . 0 0 "[ ]" 1
166 1 69 ILE HB 1 70 GLU H 4.000 . 5.000 4.411 4.017 4.683 . 0 0 "[ ]" 1
167 1 69 ILE MD 1 70 GLU H 4.000 . 6.000 4.409 3.658 4.957 . 0 0 "[ ]" 1
168 1 69 ILE QG 1 70 GLU H 4.000 . 6.000 3.435 3.128 3.782 . 0 0 "[ ]" 1
169 1 70 GLU QB 1 71 ALA H 4.000 . 6.000 3.978 3.904 4.035 . 0 0 "[ ]" 1
170 1 71 ALA MB 1 72 GLY H 3.000 . 4.500 3.722 3.692 3.751 . 0 0 "[ ]" 1
171 1 72 GLY H 1 73 TYR QB 4.000 . 6.000 4.512 4.333 4.652 . 0 0 "[ ]" 1
172 1 79 ALA H 1 80 TYR QB 4.500 . 6.500 4.791 4.171 5.704 . 0 0 "[ ]" 1
173 1 83 SER QB 1 84 ASP H 3.000 . 4.500 3.299 3.045 3.541 . 0 0 "[ ]" 1
174 1 86 THR HB 1 87 ILE H 4.500 2.300 5.500 4.126 3.630 4.525 . 0 0 "[ ]" 1
175 1 86 THR HG1 1 87 ILE H 4.000 . 6.000 3.273 3.105 3.499 . 0 0 "[ ]" 1
176 1 88 GLU QB 1 89 THR H 4.000 . 6.000 3.164 1.780 3.960 . 0 0 "[ ]" 1
177 1 88 GLU QG 1 89 THR H 4.000 . 6.000 3.351 2.207 4.669 . 0 0 "[ ]" 1
178 1 89 THR HB 1 90 HIS H 4.000 . 5.000 3.227 1.805 4.664 . 0 0 "[ ]" 1
179 1 90 HIS HB3 1 91 LYS H 4.000 . 6.000 3.499 2.442 4.042 . 0 0 "[ ]" 1
180 1 90 HIS HB2 1 91 LYS H 4.000 . 6.000 4.143 3.778 4.646 . 0 0 "[ ]" 1
181 1 85 CYS QB 1 86 THR H 4.500 . 7.000 2.709 1.822 3.482 . 0 0 "[ ]" 1
182 1 92 GLU QB 1 93 GLU H 4.000 . 6.000 3.574 3.568 3.580 . 0 0 "[ ]" 1
183 1 93 GLU QB 1 94 ASP H 4.000 . 6.000 3.574 3.362 3.732 . 0 0 "[ ]" 1
184 1 94 ASP H 1 95 LEU QB 4.000 . 5.000 4.268 3.714 4.580 . 0 0 "[ ]" 1
185 1 94 ASP QB 1 95 LEU H 4.000 . 6.000 2.518 2.229 2.755 . 0 0 "[ ]" 1
186 1 95 LEU QB 1 96 TYR H 4.000 . 6.000 2.377 1.958 2.724 . 0 0 "[ ]" 1
187 1 95 LEU HG 1 96 TYR H 4.000 . 5.000 3.420 3.082 3.690 . 0 0 "[ ]" 1
188 1 1 ALA MB 1 2 SER HA 4.000 . 6.000 4.192 4.123 4.230 . 0 0 "[ ]" 1
189 1 3 TYR HA 1 4 THR HB 4.000 . 5.000 4.813 4.314 5.116 0.116 3 0 "[ ]" 1
190 1 2 SER HA 1 3 TYR QD 4.500 . 8.000 4.325 3.845 4.584 . 0 0 "[ ]" 1
191 1 2 SER HB3 1 3 TYR QD 4.500 . 8.000 3.915 2.575 5.449 . 0 0 "[ ]" 1
192 1 2 SER HB2 1 3 TYR QD 4.500 . 8.000 3.900 2.390 4.995 . 0 0 "[ ]" 1
193 1 2 SER HB3 1 3 TYR QE 3.000 . 5.900 4.650 4.042 5.288 . 0 0 "[ ]" 1
194 1 2 SER HB2 1 3 TYR QE 4.500 . 8.400 4.723 2.460 6.252 . 0 0 "[ ]" 1
195 1 3 TYR QE 1 4 THR H 4.500 . 8.400 6.210 5.979 6.562 . 0 0 "[ ]" 1
196 1 8 ILE HA 1 9 THR HG1 4.000 . 6.000 3.690 2.772 4.471 . 0 0 "[ ]" 1
197 1 9 THR HA 1 10 PRO QD 2.500 . 3.700 2.826 2.363 3.497 . 0 0 "[ ]" 1
198 1 9 THR HB 1 10 PRO HA 4.000 . 5.000 4.785 4.463 5.136 0.136 1 0 "[ ]" 1
199 1 10 PRO HA 1 11 ASP QB 4.000 . 6.000 5.041 4.827 5.158 . 0 0 "[ ]" 1
200 1 12 GLY QA 1 13 GLU HA 4.000 . 6.000 3.991 3.983 4.001 . 0 0 "[ ]" 1
201 1 13 GLU HA 1 14 SER QB 4.000 . 6.000 4.146 4.024 4.355 . 0 0 "[ ]" 1
202 1 72 GLY QA 1 73 TYR HA 4.000 . 6.000 4.387 4.348 4.450 . 0 0 "[ ]" 1
203 1 72 GLY H 1 73 TYR QD 4.000 . 7.000 5.755 4.834 6.382 . 0 0 "[ ]" 1
204 1 95 LEU QB 1 96 TYR QD 3.000 . 6.900 4.957 4.183 5.452 . 0 0 "[ ]" 1
205 1 95 LEU HG 1 96 TYR QD 3.000 . 5.900 5.152 4.778 5.539 . 0 0 "[ ]" 1
206 1 95 LEU QB 1 96 TYR QE 4.500 . 9.400 6.858 6.016 7.391 . 0 0 "[ ]" 1
207 1 95 LEU HG 1 96 TYR QE 4.500 . 8.400 7.228 6.892 7.612 . 0 0 "[ ]" 1
208 1 9 THR HA 1 11 ASP H 4.000 . 5.000 3.957 3.836 4.036 . 0 0 "[ ]" 1
209 1 19 SER HA 1 21 ASP H 4.500 . 6.000 4.029 3.091 4.592 . 0 0 "[ ]" 1
210 1 26 ASP HA 1 28 ALA H 4.500 . 6.000 3.958 3.697 4.393 . 0 0 "[ ]" 1
211 1 29 GLU HA 1 31 ALA H 4.500 . 6.000 4.576 4.536 4.620 . 0 0 "[ ]" 1
212 1 30 GLU HA 1 32 GLY H 4.500 . 6.000 3.622 3.498 3.758 . 0 0 "[ ]" 1
213 1 51 ILE HA 1 53 ALA H 3.000 . 3.500 3.332 2.954 3.557 0.057 3 0 "[ ]" 1
214 1 52 THR H 1 54 GLY QA 4.500 . 7.400 6.030 5.504 6.663 . 0 0 "[ ]" 1
215 1 58 GLN HA 1 60 ASP H 4.000 . 5.000 3.566 3.392 3.681 . 0 0 "[ ]" 1
216 1 70 GLU HA 1 72 GLY H 4.000 . 5.000 4.524 4.315 4.728 . 0 0 "[ ]" 1
217 1 69 ILE HA 1 71 ALA H 4.000 . 5.000 4.806 4.347 5.076 0.076 3 0 "[ ]" 1
218 1 80 TYR HA 1 82 THR H 4.500 . 6.000 5.562 5.202 6.023 0.023 1 0 "[ ]" 1
219 1 88 GLU HA 1 90 HIS H 4.000 . 5.000 4.073 2.662 4.852 . 0 0 "[ ]" 1
220 1 91 LYS HA 1 93 GLU H 4.000 . 5.000 3.460 3.175 4.025 . 0 0 "[ ]" 1
221 1 19 SER H 1 21 ASP H 4.000 . 5.000 4.596 4.129 4.897 . 0 0 "[ ]" 1
222 1 26 ASP H 1 28 ALA H 4.500 . 6.000 3.737 3.609 3.986 . 0 0 "[ ]" 1
223 1 28 ALA H 1 30 GLU H 4.500 2.300 5.500 3.826 3.743 3.961 . 0 0 "[ ]" 1
224 1 29 GLU H 1 31 ALA H 4.500 . 6.000 4.309 4.128 4.604 . 0 0 "[ ]" 1
225 1 30 GLU H 1 32 GLY H 4.000 . 5.000 3.524 3.155 3.801 . 0 0 "[ ]" 1
226 1 31 ALA H 1 33 LEU H 4.000 . 5.000 4.219 4.040 4.475 . 0 0 "[ ]" 1
227 1 32 GLY H 1 34 ASP H 4.000 . 5.000 3.478 3.354 3.661 . 0 0 "[ ]" 1
228 1 51 ILE H 1 53 ALA H 4.000 . 5.000 5.018 4.774 5.155 0.155 3 0 "[ ]" 1
229 1 70 GLU H 1 72 GLY H 4.500 . 6.000 5.582 5.307 5.850 . 0 0 "[ ]" 1
230 1 82 THR H 1 84 ASP H 4.000 . 5.000 5.007 4.919 5.082 0.082 2 0 "[ ]" 1
231 1 94 ASP H 1 96 TYR H 4.500 2.300 5.500 3.972 3.173 4.436 . 0 0 "[ ]" 1
232 1 25 LEU H 1 27 ALA MB 4.500 . 7.000 5.660 5.612 5.707 . 0 0 "[ ]" 1
233 1 30 GLU QB 1 32 GLY H 4.000 . 6.000 4.240 4.218 4.277 . 0 0 "[ ]" 1
234 1 30 GLU QG 1 32 GLY H 4.000 . 6.000 5.097 4.816 5.304 . 0 0 "[ ]" 1
235 1 31 ALA MB 1 33 LEU H 4.000 . 6.000 4.180 3.751 5.004 . 0 0 "[ ]" 1
236 1 32 GLY H 1 34 ASP QB 4.000 . 6.000 4.924 4.593 5.393 . 0 0 "[ ]" 1
237 1 59 SER H 1 61 GLN NE2 4.000 . 5.000 4.995 4.958 5.020 0.020 3 0 "[ ]" 1
238 1 70 GLU QG 1 72 GLY H 4.000 . 6.000 4.972 4.140 5.435 . 0 0 "[ ]" 1
239 1 69 ILE H 1 71 ALA MB 4.000 . 6.000 3.710 3.234 4.596 . 0 0 "[ ]" 1
240 1 71 ALA MB 1 73 TYR H 4.000 . 5.000 3.582 3.307 3.974 . 0 0 "[ ]" 1
241 1 3 TYR QD 1 5 VAL QG 4.000 . 9.800 5.455 3.655 6.468 . 0 0 "[ ]" 1
242 1 56 VAL QG 1 58 GLN NE2 4.000 . 7.400 4.992 4.924 5.087 . 0 0 "[ ]" 1
243 1 71 ALA MB 1 73 TYR QD 3.000 . 5.900 3.835 3.416 4.120 . 0 0 "[ ]" 1
244 1 9 THR HA 1 12 GLY H 5.000 2.800 6.000 5.093 4.130 5.599 . 0 0 "[ ]" 1
245 1 27 ALA HA 1 30 GLU H 4.500 . 6.000 3.776 3.271 4.362 . 0 0 "[ ]" 1
246 1 28 ALA HA 1 31 ALA H 4.500 . 6.000 3.269 2.570 4.590 . 0 0 "[ ]" 1
247 1 49 GLY QA 1 52 THR H 4.000 . 6.000 4.875 3.954 5.346 . 0 0 "[ ]" 1
248 1 66 ASP HA 1 69 ILE H 4.000 . 5.000 3.989 3.067 5.101 0.101 3 0 "[ ]" 1
249 1 91 LYS HA 1 94 ASP H 4.000 . 5.000 4.673 4.422 4.830 . 0 0 "[ ]" 1
250 1 9 THR H 1 12 GLY H 4.500 . 6.000 3.676 3.272 4.020 . 0 0 "[ ]" 1
251 1 24 ILE H 1 27 ALA H 4.000 . 5.000 4.442 4.178 4.761 . 0 0 "[ ]" 1
252 1 66 ASP H 1 69 ILE H 4.000 . 5.000 5.180 5.081 5.237 0.237 2 0 "[ ]" 1
253 1 8 ILE QG 1 11 ASP H 4.000 . 6.000 4.284 4.087 4.572 . 0 0 "[ ]" 1
254 1 9 THR HG1 1 12 GLY H 4.000 . 6.000 4.523 4.277 4.874 . 0 0 "[ ]" 1
255 1 25 LEU QB 1 28 ALA H 4.000 . 6.000 4.596 4.493 4.655 . 0 0 "[ ]" 1
256 1 25 LEU HG 1 28 ALA H 4.000 . 5.000 4.591 4.314 4.769 . 0 0 "[ ]" 1
257 1 31 ALA H 1 34 ASP QB 4.500 . 7.000 6.146 5.801 6.329 . 0 0 "[ ]" 1
258 1 31 ALA MB 1 34 ASP H 4.500 . 7.000 4.054 3.433 5.169 . 0 0 "[ ]" 1
259 1 66 ASP QB 1 69 ILE H 4.000 . 6.000 2.900 1.795 4.413 . 0 0 "[ ]" 1
260 1 68 GLN NE2 1 71 ALA H 4.000 . 5.000 5.010 4.979 5.034 0.034 1 0 "[ ]" 1
261 1 87 ILE H 1 90 HIS QB 4.000 . 6.000 5.246 4.425 5.839 . 0 0 "[ ]" 1
262 1 92 GLU QG 1 95 LEU H 4.000 . 6.000 4.399 4.341 4.491 . 0 0 "[ ]" 1
263 1 92 GLU HB3 1 95 LEU H 4.000 . 5.000 3.850 3.686 4.035 . 0 0 "[ ]" 1
264 1 92 GLU HB2 1 95 LEU H 2.500 . 2.700 2.518 2.367 2.702 0.002 1 0 "[ ]" 1
265 1 9 THR H 1 13 GLU HA 4.000 . 5.000 4.960 4.715 5.091 0.091 3 0 "[ ]" 1
266 1 27 ALA HA 1 31 ALA H 4.000 . 5.000 4.228 3.077 4.987 . 0 0 "[ ]" 1
267 1 29 GLU HA 1 33 LEU H 4.000 . 5.000 2.681 1.992 3.215 . 0 0 "[ ]" 1
268 1 49 GLY QA 1 53 ALA H 4.500 . 7.000 5.685 4.663 6.244 . 0 0 "[ ]" 1
269 1 66 ASP HA 1 70 GLU H 4.000 . 5.000 3.685 2.920 4.994 . 0 0 "[ ]" 1
270 1 66 ASP H 1 70 GLU H 4.000 . 5.000 5.091 5.048 5.175 0.175 3 0 "[ ]" 1
271 1 8 ILE QG 1 12 GLY H 4.000 . 6.000 3.763 3.555 4.024 . 0 0 "[ ]" 1
272 1 23 TYR QB 1 27 ALA H 4.000 . 6.000 2.691 2.423 3.074 . 0 0 "[ ]" 1
273 1 66 ASP QB 1 70 GLU H 4.000 . 6.000 2.777 1.791 3.951 . 0 0 "[ ]" 1
274 1 2 SER QB 1 18 CYS H 4.000 . 6.000 4.370 3.556 5.258 . 0 0 "[ ]" 1
275 1 2 SER QB 1 19 SER H 4.500 . 7.000 4.277 3.011 5.723 . 0 0 "[ ]" 1
276 1 3 TYR QB 1 18 CYS H 4.000 . 6.000 4.561 3.888 5.351 . 0 0 "[ ]" 1
277 1 3 TYR H 1 18 CYS H 3.000 . 3.500 3.188 2.990 3.581 0.081 3 0 "[ ]" 1
278 1 4 THR HA 1 16 ILE H 4.500 . 6.000 3.122 2.704 3.434 . 0 0 "[ ]" 1
279 1 4 THR H 1 85 CYS H 4.000 . 5.000 5.226 5.058 5.355 0.355 3 0 "[ ]" 1
280 1 5 VAL HA 1 85 CYS H 4.500 . 6.000 5.479 4.845 5.963 . 0 0 "[ ]" 1
281 1 5 VAL QG 1 17 GLU H 3.000 . 5.900 3.431 2.983 3.692 . 0 0 "[ ]" 1
282 1 5 VAL QG 1 18 CYS H 4.000 . 7.400 4.477 4.197 4.788 . 0 0 "[ ]" 1
283 1 5 VAL QG 1 85 CYS H 4.500 . 8.400 2.470 1.856 3.097 . 0 0 "[ ]" 1
284 1 5 VAL H 1 16 ILE H 3.000 . 3.500 2.636 2.504 2.814 . 0 0 "[ ]" 1
285 1 5 VAL H 1 85 CYS H 4.000 . 5.000 4.302 4.026 4.454 . 0 0 "[ ]" 1
286 1 6 LYS QB 1 16 ILE H 4.500 . 6.500 3.478 2.108 5.723 . 0 0 "[ ]" 1
287 1 6 LYS QD 1 16 ILE H 4.500 . 7.400 5.257 4.379 5.979 . 0 0 "[ ]" 1
288 1 6 LYS QB 1 87 ILE H 4.000 . 6.000 4.479 4.366 4.543 . 0 0 "[ ]" 1
289 1 6 LYS H 1 85 CYS H 4.500 . 5.000 4.569 4.250 5.124 0.124 1 0 "[ ]" 1
290 1 7 LEU HA 1 87 ILE H 4.000 . 5.000 4.048 2.423 5.202 0.202 2 0 "[ ]" 1
291 1 7 LEU QD 1 14 SER H 4.500 . 5.500 3.709 3.481 3.978 . 0 0 "[ ]" 1
292 1 7 LEU HG 1 14 SER H 4.500 . 5.500 5.479 5.140 5.724 0.224 1 0 "[ ]" 1
293 1 7 LEU QB 1 87 ILE H 4.000 . 6.000 3.151 2.489 4.127 . 0 0 "[ ]" 1
294 1 7 LEU HG 1 87 ILE H 4.000 . 5.000 5.017 4.764 5.236 0.236 3 0 "[ ]" 1
295 1 7 LEU QB 1 89 THR H 4.500 . 7.400 5.110 3.591 6.376 . 0 0 "[ ]" 1
296 1 7 LEU HG 1 89 THR H 4.500 . 6.400 5.025 3.513 6.679 0.279 1 0 "[ ]" 1
297 1 7 LEU QD 1 87 ILE H 4.500 . 8.400 3.235 1.778 4.367 . 0 0 "[ ]" 1
298 1 8 ILE QG 1 13 GLU HA 4.000 . 6.000 2.897 1.730 3.820 . 0 0 "[ ]" 1
299 1 8 ILE HA 1 14 SER H 4.000 . 5.000 3.793 3.210 4.942 . 0 0 "[ ]" 1
300 1 8 ILE HB 1 13 GLU H 4.500 . 6.000 4.600 3.738 6.012 0.012 1 0 "[ ]" 1
301 1 8 ILE HB 1 89 THR H 4.500 . 6.000 5.615 4.779 6.056 0.056 3 0 "[ ]" 1
302 1 8 ILE H 1 87 ILE H 4.000 . 5.000 3.792 2.867 4.826 . 0 0 "[ ]" 1
303 1 8 ILE H 1 89 THR H 4.500 . 6.000 3.968 3.370 5.122 . 0 0 "[ ]" 1
304 1 9 THR HA 1 89 THR H 4.000 . 5.000 4.193 3.357 5.027 0.027 3 0 "[ ]" 1
305 1 9 THR H 1 14 SER H 4.000 . 5.000 4.965 4.796 5.060 0.060 1 0 "[ ]" 1
306 1 7 LEU H 1 14 SER QB 4.000 . 6.000 2.474 1.677 3.892 . 0 0 "[ ]" 1
307 1 8 ILE H 1 14 SER HB3 3.000 . 3.500 3.519 3.437 3.585 0.085 2 0 "[ ]" 1
308 1 8 ILE H 1 14 SER HB2 4.000 . 5.000 4.215 2.762 5.045 0.045 1 0 "[ ]" 1
309 1 5 VAL H 1 15 SER HA 4.500 . 6.000 4.208 4.029 4.439 . 0 0 "[ ]" 1
310 1 7 LEU H 1 15 SER HA 4.000 . 5.000 3.690 3.463 4.044 . 0 0 "[ ]" 1
311 1 7 LEU H 1 15 SER QB 4.000 . 6.000 5.206 5.109 5.339 . 0 0 "[ ]" 1
312 1 7 LEU H 1 15 SER H 4.000 . 5.000 4.567 4.045 5.153 0.153 1 0 "[ ]" 1
313 1 3 TYR H 1 16 ILE HB 4.000 . 5.000 5.033 4.816 5.309 0.309 1 0 "[ ]" 1
314 1 4 THR H 1 16 ILE HB 4.500 2.300 5.500 4.584 4.063 5.090 . 0 0 "[ ]" 1
315 1 3 TYR H 1 16 ILE QG 4.000 . 6.000 4.419 3.926 4.837 . 0 0 "[ ]" 1
316 1 5 VAL H 1 16 ILE QG 4.000 . 6.000 3.760 3.381 4.034 . 0 0 "[ ]" 1
317 1 16 ILE QG 1 27 ALA H 4.500 . 7.000 3.726 3.099 4.340 . 0 0 "[ ]" 1
318 1 5 VAL H 1 16 ILE MD 4.000 . 6.000 5.033 5.019 5.047 . 0 0 "[ ]" 1
319 1 16 ILE MD 1 27 ALA H 4.500 . 7.000 4.750 3.018 5.797 . 0 0 "[ ]" 1
320 1 5 VAL H 1 17 GLU HA 4.000 . 5.000 3.053 2.850 3.431 . 0 0 "[ ]" 1
321 1 3 TYR H 1 17 GLU QB 4.000 . 6.000 3.000 2.192 4.400 . 0 0 "[ ]" 1
322 1 4 THR H 1 17 GLU QB 4.000 . 6.000 1.977 1.732 2.396 . 0 0 "[ ]" 1
323 1 17 GLU QB 1 85 CYS H 4.000 . 6.000 3.403 3.246 3.488 . 0 0 "[ ]" 1
324 1 17 GLU QG 1 85 CYS H 4.000 . 6.000 3.079 1.809 5.298 . 0 0 "[ ]" 1
325 1 3 TYR H 1 18 CYS QB 4.000 . 6.000 4.905 4.156 5.391 . 0 0 "[ ]" 1
326 1 5 VAL H 1 18 CYS H 4.000 . 5.000 4.472 4.142 5.109 0.109 1 0 "[ ]" 1
327 1 20 ASP HA 1 82 THR H 4.000 . 5.000 5.131 5.044 5.199 0.199 3 0 "[ ]" 1
328 1 3 TYR H 1 20 ASP QB 4.000 . 6.000 5.516 5.420 5.674 . 0 0 "[ ]" 1
329 1 20 ASP H 1 82 THR H 4.000 . 5.000 4.790 4.580 5.123 0.123 3 0 "[ ]" 1
330 1 21 ASP HA 1 80 TYR H 4.000 . 5.000 5.144 5.041 5.314 0.314 2 0 "[ ]" 1
331 1 3 TYR H 1 23 TYR QB 4.500 . 7.000 6.092 5.994 6.157 . 0 0 "[ ]" 1
332 1 3 TYR H 1 23 TYR H 4.500 . 6.000 5.968 5.859 6.100 0.100 1 0 "[ ]" 1
333 1 18 CYS QB 1 27 ALA MB 4.000 . 6.000 3.943 3.649 4.299 . 0 0 "[ ]" 1
334 1 18 CYS H 1 27 ALA MB 4.000 . 6.000 4.909 4.721 5.087 . 0 0 "[ ]" 1
335 1 8 ILE H 1 29 GLU QB 4.500 . 7.000 6.303 5.996 6.479 . 0 0 "[ ]" 1
336 1 12 GLY H 1 33 LEU QD 4.000 . 7.400 5.355 5.265 5.425 . 0 0 "[ ]" 1
337 1 50 LYS QB 1 73 TYR H 4.500 . 7.000 6.273 6.187 6.428 . 0 0 "[ ]" 1
338 1 50 LYS QB 1 89 THR H 4.000 . 6.000 4.449 4.229 4.881 . 0 0 "[ ]" 1
339 1 50 LYS QG 1 73 TYR H 4.500 . 7.500 6.151 5.517 6.634 . 0 0 "[ ]" 1
340 1 51 ILE HA 1 88 GLU H 4.500 . 6.000 5.779 5.355 5.999 . 0 0 "[ ]" 1
341 1 51 ILE MD 1 72 GLY H 4.000 . 6.000 4.356 3.399 4.875 . 0 0 "[ ]" 1
342 1 51 ILE QG 1 72 GLY H 4.000 . 6.000 2.616 1.962 3.535 . 0 0 "[ ]" 1
343 1 51 ILE MD 1 73 TYR H 4.000 . 6.000 4.370 4.081 4.867 . 0 0 "[ ]" 1
344 1 51 ILE QG 1 73 TYR H 4.000 . 6.000 2.416 1.805 3.006 . 0 0 "[ ]" 1
345 1 51 ILE MD 1 88 GLU H 4.500 . 7.000 5.001 4.262 5.741 . 0 0 "[ ]" 1
346 1 51 ILE QG 1 88 GLU H 4.500 . 7.000 4.660 4.522 4.741 . 0 0 "[ ]" 1
347 1 51 ILE H 1 72 GLY H 4.000 . 5.000 4.611 4.221 5.037 0.037 3 0 "[ ]" 1
348 1 52 THR HG1 1 88 GLU H 4.500 . 7.000 4.465 3.364 5.101 . 0 0 "[ ]" 1
349 1 52 THR H 1 88 GLU H 4.500 . 6.000 5.528 4.906 5.893 . 0 0 "[ ]" 1
350 1 53 ALA HA 1 86 THR H 4.500 . 6.000 3.144 1.842 5.628 . 0 0 "[ ]" 1
351 1 53 ALA MB 1 86 THR H 4.000 . 6.000 3.594 2.218 4.989 . 0 0 "[ ]" 1
352 1 53 ALA H 1 86 THR H 4.000 . 5.000 4.312 3.720 5.046 0.046 1 0 "[ ]" 1
353 1 54 GLY QA 1 84 ASP H 4.000 . 6.000 3.954 2.711 5.054 . 0 0 "[ ]" 1
354 1 54 GLY H 1 71 ALA H 4.000 . 5.000 4.778 4.564 4.995 . 0 0 "[ ]" 1
355 1 55 SER HA 1 84 ASP H 4.000 . 5.000 5.115 5.021 5.287 0.287 3 0 "[ ]" 1
356 1 56 VAL HA 1 80 TYR H 4.000 . 5.000 3.691 2.491 5.250 0.250 1 0 "[ ]" 1
357 1 56 VAL HA 1 83 SER H 4.000 . 5.000 4.865 4.743 4.986 . 0 0 "[ ]" 1
358 1 57 ASP QB 1 79 ALA H 4.000 . 5.000 4.382 4.180 4.618 . 0 0 "[ ]" 1
359 1 57 ASP QB 1 80 TYR H 4.000 . 5.000 2.466 1.945 2.899 . 0 0 "[ ]" 1
360 1 57 ASP H 1 80 TYR H 4.000 . 5.000 3.446 2.250 4.240 . 0 0 "[ ]" 1
361 1 58 GLN HA 1 80 TYR H 4.500 . 6.000 5.985 5.752 6.210 0.210 2 0 "[ ]" 1
362 1 58 GLN NE2 1 69 ILE QG 4.000 . 6.000 4.064 3.958 4.199 . 0 0 "[ ]" 1
363 1 58 GLN NE2 1 69 ILE MD 4.000 . 6.000 3.512 2.357 4.908 . 0 0 "[ ]" 1
364 1 59 SER HA 1 61 GLN H 4.000 . 5.000 4.870 4.688 5.011 0.011 2 0 "[ ]" 1
365 1 58 GLN H 1 68 GLN HA 4.500 . 6.400 6.400 6.028 6.609 0.209 2 0 "[ ]" 1
366 1 60 ASP H 1 68 GLN HA 4.000 . 5.000 5.041 4.996 5.095 0.095 1 0 "[ ]" 1
367 1 68 GLN H 1 71 ALA H 4.000 . 5.000 4.424 3.820 4.824 . 0 0 "[ ]" 1
368 1 68 GLN H 1 71 ALA HA 4.500 . 6.000 5.969 5.875 6.156 0.156 3 0 "[ ]" 1
369 1 51 ILE H 1 72 GLY QA 4.000 . 6.000 3.766 3.574 4.037 . 0 0 "[ ]" 1
370 1 54 GLY H 1 72 GLY QA 4.000 . 6.000 4.475 3.928 5.298 . 0 0 "[ ]" 1
371 1 51 ILE H 1 73 TYR HA 4.000 . 5.000 3.092 2.636 3.464 . 0 0 "[ ]" 1
372 1 51 ILE H 1 73 TYR H 4.000 . 5.000 3.050 2.916 3.283 . 0 0 "[ ]" 1
373 1 22 THR H 1 79 ALA HA 4.500 . 6.000 6.085 6.021 6.152 0.152 1 0 "[ ]" 1
374 1 59 SER H 1 80 TYR HA 4.000 . 5.000 4.362 3.611 4.944 . 0 0 "[ ]" 1
375 1 57 ASP H 1 80 TYR QB 4.000 . 6.000 4.171 3.403 5.262 . 0 0 "[ ]" 1
376 1 55 SER H 1 82 THR HA 4.000 . 5.000 2.693 2.400 3.225 . 0 0 "[ ]" 1
377 1 80 TYR H 1 82 THR HA 4.000 . 5.000 5.094 5.058 5.116 0.116 3 0 "[ ]" 1
378 1 19 SER H 1 82 THR HB 4.000 . 5.000 4.483 3.471 5.051 0.051 2 0 "[ ]" 1
379 1 4 THR H 1 84 ASP HA 4.500 . 6.000 5.841 5.392 6.093 0.093 3 0 "[ ]" 1
380 1 55 SER H 1 85 CYS HA 4.500 . 6.000 4.525 3.745 5.400 . 0 0 "[ ]" 1
381 1 4 THR H 1 85 CYS QB 4.000 . 6.000 5.114 5.010 5.197 . 0 0 "[ ]" 1
382 1 18 CYS H 1 85 CYS QB 4.000 . 6.000 3.158 2.492 3.558 . 0 0 "[ ]" 1
383 1 23 TYR H 1 85 CYS QB 4.000 . 6.000 5.416 5.377 5.453 . 0 0 "[ ]" 1
384 1 54 GLY H 1 85 CYS QB 4.000 . 6.000 5.003 4.007 5.590 . 0 0 "[ ]" 1
385 1 55 SER H 1 85 CYS QB 4.000 . 7.000 5.415 4.676 6.348 . 0 0 "[ ]" 1
386 1 6 LYS H 1 86 THR HA 4.000 . 5.000 3.351 2.603 4.385 . 0 0 "[ ]" 1
387 1 72 GLY H 1 86 THR HB 4.500 . 6.000 6.146 5.824 6.347 0.347 2 0 "[ ]" 1
388 1 6 LYS H 1 86 THR HG1 4.500 . 7.000 3.814 3.517 4.001 . 0 0 "[ ]" 1
389 1 54 GLY H 1 86 THR HG1 4.000 . 6.000 4.347 3.772 4.854 . 0 0 "[ ]" 1
390 1 50 LYS H 1 87 ILE HB 4.000 . 6.000 5.535 5.049 5.946 . 0 0 "[ ]" 1
391 1 51 ILE H 1 87 ILE MD 4.000 . 6.000 3.774 2.842 4.336 . 0 0 "[ ]" 1
392 1 51 ILE H 1 87 ILE QG 4.000 . 7.400 5.153 4.712 5.852 . 0 0 "[ ]" 1
393 1 52 THR H 1 87 ILE MD 4.000 . 6.000 3.050 2.175 3.501 . 0 0 "[ ]" 1
394 1 52 THR H 1 87 ILE QG 4.000 . 7.400 4.688 3.830 5.272 . 0 0 "[ ]" 1
395 1 53 ALA H 1 87 ILE MD 4.000 . 6.000 3.211 2.510 3.733 . 0 0 "[ ]" 1
396 1 53 ALA H 1 87 ILE QG 4.000 . 7.400 4.376 3.342 5.292 . 0 0 "[ ]" 1
397 1 7 LEU H 1 87 ILE H 4.000 . 5.000 4.578 4.176 5.048 0.048 1 0 "[ ]" 1
398 1 8 ILE H 1 88 GLU HA 4.000 . 5.000 4.515 4.427 4.560 . 0 0 "[ ]" 1
399 1 50 LYS H 1 88 GLU QG 4.500 . 7.000 5.287 5.068 5.572 . 0 0 "[ ]" 1
400 1 89 THR HA 1 92 GLU H 4.000 . 5.000 4.698 4.452 4.878 . 0 0 "[ ]" 1
401 1 50 LYS H 1 89 THR HB 4.500 . 6.000 5.074 4.060 6.102 0.102 3 0 "[ ]" 1
402 1 50 LYS H 1 90 HIS QB 4.500 . 7.000 4.952 3.589 6.172 . 0 0 "[ ]" 1
403 1 92 GLU H 1 94 ASP H 4.000 . 6.000 3.707 3.191 4.524 . 0 0 "[ ]" 1
404 1 92 GLU H 1 96 TYR H 4.000 . 6.000 4.804 3.221 5.809 . 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 165
_Distance_constraint_stats_list.Viol_count 98
_Distance_constraint_stats_list.Viol_total 41.901
_Distance_constraint_stats_list.Viol_max 0.369
_Distance_constraint_stats_list.Viol_rms 0.0687
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0282
_Distance_constraint_stats_list.Viol_average_violations_only 0.1425
_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 2 SER 0.161 0.114 1 0 "[ ]"
1 3 TYR 0.098 0.098 3 0 "[ ]"
1 4 THR 0.689 0.221 3 0 "[ ]"
1 5 VAL 0.414 0.213 2 0 "[ ]"
1 6 LYS 0.000 0.000 . 0 "[ ]"
1 8 ILE 0.000 0.000 . 0 "[ ]"
1 9 THR 0.465 0.344 1 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 ASP 0.290 0.138 3 0 "[ ]"
1 12 GLY 0.217 0.217 2 0 "[ ]"
1 13 GLU 0.000 0.000 . 0 "[ ]"
1 14 SER 0.000 0.000 . 0 "[ ]"
1 15 SER 0.421 0.156 1 0 "[ ]"
1 16 ILE 1.494 0.334 3 0 "[ ]"
1 17 GLU 0.183 0.183 1 0 "[ ]"
1 18 CYS 0.020 0.020 2 0 "[ ]"
1 19 SER 0.000 0.000 . 0 "[ ]"
1 21 ASP 0.000 0.000 . 0 "[ ]"
1 22 THR 0.358 0.182 2 0 "[ ]"
1 23 TYR 0.316 0.249 2 0 "[ ]"
1 26 ASP 0.072 0.072 3 0 "[ ]"
1 27 ALA 0.000 0.000 . 0 "[ ]"
1 28 ALA 0.442 0.189 3 0 "[ ]"
1 29 GLU 0.000 0.000 . 0 "[ ]"
1 30 GLU 0.666 0.247 2 0 "[ ]"
1 31 ALA 0.278 0.162 2 0 "[ ]"
1 32 GLY 0.000 0.000 . 0 "[ ]"
1 33 LEU 1.356 0.369 3 0 "[ ]"
1 34 ASP 1.024 0.263 2 0 "[ ]"
1 35 LEU 0.000 0.000 . 0 "[ ]"
1 50 LYS 0.000 0.000 . 0 "[ ]"
1 51 ILE 0.313 0.159 2 0 "[ ]"
1 52 THR 0.000 0.000 . 0 "[ ]"
1 53 ALA 0.099 0.099 2 0 "[ ]"
1 56 VAL 0.491 0.249 2 0 "[ ]"
1 57 ASP 0.000 0.000 . 0 "[ ]"
1 58 GLN 0.081 0.081 1 0 "[ ]"
1 66 ASP 0.090 0.090 3 0 "[ ]"
1 70 GLU 0.129 0.129 2 0 "[ ]"
1 71 ALA 0.395 0.184 3 0 "[ ]"
1 72 GLY 0.230 0.082 2 0 "[ ]"
1 73 TYR 0.239 0.192 3 0 "[ ]"
1 80 TYR 0.480 0.257 1 0 "[ ]"
1 83 SER 0.308 0.200 2 0 "[ ]"
1 85 CYS 0.643 0.244 3 0 "[ ]"
1 86 THR 0.000 0.000 . 0 "[ ]"
1 88 GLU 0.000 0.000 . 0 "[ ]"
1 89 THR 0.000 0.000 . 0 "[ ]"
1 91 LYS 0.000 0.000 . 0 "[ ]"
1 94 ASP 0.849 0.234 1 0 "[ ]"
1 95 LEU 0.000 0.000 . 0 "[ ]"
1 96 TYR 0.657 0.231 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 2 SER H 1 2 SER HA 3.000 . 3.500 2.935 2.860 2.983 . 0 0 "[ ]" 2
2 1 2 SER H 1 2 SER HB3 3.000 . 3.500 3.446 3.176 3.614 0.114 1 0 "[ ]" 2
3 1 2 SER H 1 2 SER HB2 3.000 . 3.500 2.848 2.263 3.378 . 0 0 "[ ]" 2
4 1 3 TYR H 1 3 TYR HA 3.000 . 3.500 2.548 2.316 2.985 . 0 0 "[ ]" 2
5 1 3 TYR H 1 3 TYR HB3 3.000 . 3.500 3.434 3.231 3.598 0.098 3 0 "[ ]" 2
6 1 3 TYR H 1 3 TYR HB2 4.000 . 5.000 3.464 2.315 4.045 . 0 0 "[ ]" 2
7 1 3 TYR HA 1 3 TYR QD 3.000 . 5.500 3.149 2.868 3.496 . 0 0 "[ ]" 2
8 1 3 TYR HA 1 3 TYR QE 3.000 . 5.500 4.982 4.332 5.420 . 0 0 "[ ]" 2
9 1 3 TYR QB 1 3 TYR QD 2.500 . 5.700 2.142 2.121 2.153 . 0 0 "[ ]" 2
10 1 3 TYR H 1 3 TYR QE 4.000 . 7.400 4.645 4.081 5.487 . 0 0 "[ ]" 2
11 1 4 THR H 1 4 THR HA 2.500 . 2.700 2.864 2.784 2.921 0.221 3 0 "[ ]" 2
12 1 4 THR H 1 4 THR HB 3.000 . 3.500 3.120 2.786 3.698 0.198 2 0 "[ ]" 2
13 1 4 THR H 1 4 THR HG1 3.000 . 4.500 3.304 2.672 3.626 . 0 0 "[ ]" 2
14 1 5 VAL H 1 5 VAL HA 2.500 . 2.700 2.838 2.751 2.913 0.213 2 0 "[ ]" 2
15 1 5 VAL H 1 5 VAL HB 3.000 . 3.500 2.740 2.611 2.904 . 0 0 "[ ]" 2
16 1 5 VAL H 1 5 VAL MG1 3.000 . 5.000 3.789 3.730 3.828 . 0 0 "[ ]" 2
17 1 5 VAL H 1 5 VAL MG2 3.000 . 5.000 2.103 1.838 2.394 . 0 0 "[ ]" 2
18 1 5 VAL HA 1 5 VAL MG1 2.500 . 3.300 2.262 2.108 2.382 . 0 0 "[ ]" 2
19 1 5 VAL HA 1 5 VAL MG2 2.500 . 3.300 2.405 2.303 2.516 . 0 0 "[ ]" 2
20 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 3.898 3.573 4.096 . 0 0 "[ ]" 2
21 1 6 LYS H 1 6 LYS QE 4.000 . 6.000 4.868 4.599 5.092 . 0 0 "[ ]" 2
22 1 8 ILE H 1 8 ILE HB 4.000 . 5.000 3.529 2.987 3.841 . 0 0 "[ ]" 2
23 1 8 ILE H 1 8 ILE MD 4.000 . 6.000 4.280 3.261 5.125 . 0 0 "[ ]" 2
24 1 8 ILE H 1 8 ILE QG 4.000 . 6.000 2.938 2.615 3.452 . 0 0 "[ ]" 2
25 1 9 THR H 1 9 THR HA 3.000 . 3.500 2.859 2.608 2.992 . 0 0 "[ ]" 2
26 1 9 THR H 1 9 THR HB 3.000 . 3.500 3.645 3.469 3.844 0.344 1 0 "[ ]" 2
27 1 9 THR H 1 9 THR HG1 3.000 . 4.500 2.561 2.131 3.420 . 0 0 "[ ]" 2
28 1 9 THR HA 1 9 THR HG1 2.500 . 3.300 2.254 1.994 2.670 . 0 0 "[ ]" 2
29 1 10 PRO HB3 1 10 PRO QD 2.500 . 3.700 3.405 3.336 3.452 . 0 0 "[ ]" 2
30 1 10 PRO HB2 1 10 PRO QD 2.500 . 3.700 3.384 3.342 3.435 . 0 0 "[ ]" 2
31 1 10 PRO HA 1 10 PRO QD 2.500 . 3.300 3.220 3.188 3.250 . 0 0 "[ ]" 2
32 1 10 PRO HA 1 10 PRO HG3 4.000 . 5.000 3.523 3.412 3.655 . 0 0 "[ ]" 2
33 1 10 PRO HA 1 10 PRO HG2 4.000 . 5.000 4.024 4.005 4.034 . 0 0 "[ ]" 2
34 1 11 ASP H 1 11 ASP HA 3.000 . 3.500 2.958 2.950 2.966 . 0 0 "[ ]" 2
35 1 11 ASP H 1 11 ASP HB3 2.500 . 2.700 2.704 2.607 2.837 0.137 3 0 "[ ]" 2
36 1 11 ASP H 1 11 ASP HB2 2.500 . 2.700 2.750 2.696 2.838 0.138 3 0 "[ ]" 2
37 1 12 GLY H 1 12 GLY HA3 2.500 . 2.700 2.653 2.499 2.917 0.217 2 0 "[ ]" 2
38 1 12 GLY H 1 12 GLY HA2 2.500 . 2.700 2.534 2.479 2.636 . 0 0 "[ ]" 2
39 1 13 GLU H 1 13 GLU HA 3.000 . 3.500 2.854 2.785 2.988 . 0 0 "[ ]" 2
40 1 13 GLU H 1 13 GLU HB3 3.000 . 3.500 3.134 2.581 3.476 . 0 0 "[ ]" 2
41 1 13 GLU H 1 13 GLU HB2 3.000 . 3.500 2.420 2.156 2.600 . 0 0 "[ ]" 2
42 1 13 GLU H 1 13 GLU QG 3.000 . 4.500 3.685 3.088 4.042 . 0 0 "[ ]" 2
43 1 13 GLU HA 1 13 GLU HG3 3.000 . 3.500 2.964 2.822 3.074 . 0 0 "[ ]" 2
44 1 13 GLU HA 1 13 GLU HG2 4.000 . 5.000 2.562 1.945 3.759 . 0 0 "[ ]" 2
45 1 14 SER H 1 14 SER HA 3.000 . 3.500 2.953 2.912 3.005 . 0 0 "[ ]" 2
46 1 14 SER H 1 14 SER HB3 3.000 . 3.500 2.820 2.338 3.434 . 0 0 "[ ]" 2
47 1 14 SER H 1 14 SER HB2 3.000 . 3.500 2.900 2.421 3.483 . 0 0 "[ ]" 2
48 1 15 SER H 1 15 SER HA 3.000 . 3.500 2.969 2.957 2.977 . 0 0 "[ ]" 2
49 1 15 SER H 1 15 SER HB3 3.000 . 3.500 3.624 3.568 3.656 0.156 1 0 "[ ]" 2
50 1 15 SER H 1 15 SER HB2 3.000 . 3.500 3.060 2.659 3.549 0.049 2 0 "[ ]" 2
51 1 16 ILE H 1 16 ILE HA 2.500 . 2.700 2.904 2.893 2.915 0.215 3 0 "[ ]" 2
52 1 16 ILE H 1 16 ILE HB 3.000 . 3.500 3.652 3.543 3.834 0.334 3 0 "[ ]" 2
53 1 16 ILE H 1 16 ILE HG13 3.000 . 3.500 3.626 3.451 3.716 0.216 2 0 "[ ]" 2
54 1 16 ILE H 1 16 ILE HG12 2.500 . 2.700 1.984 1.872 2.048 . 0 0 "[ ]" 2
55 1 16 ILE H 1 16 ILE MG 3.000 . 4.500 3.600 3.165 3.828 . 0 0 "[ ]" 2
56 1 16 ILE H 1 16 ILE MD 2.500 . 3.700 3.074 2.828 3.327 . 0 0 "[ ]" 2
57 1 16 ILE HA 1 16 ILE MG 2.500 . 3.300 2.051 1.914 2.259 . 0 0 "[ ]" 2
58 1 16 ILE HA 1 16 ILE QG 2.500 . 3.300 3.222 3.175 3.250 . 0 0 "[ ]" 2
59 1 16 ILE HA 1 16 ILE MD 3.000 . 4.500 3.215 2.862 3.885 . 0 0 "[ ]" 2
60 1 17 GLU H 1 17 GLU HA 2.500 . 2.700 2.531 2.341 2.883 0.183 1 0 "[ ]" 2
61 1 17 GLU H 1 17 GLU QB 3.000 . 4.500 3.104 3.063 3.183 . 0 0 "[ ]" 2
62 1 17 GLU H 1 17 GLU QG 4.000 . 6.000 3.713 2.719 4.216 . 0 0 "[ ]" 2
63 1 18 CYS H 1 18 CYS HA 2.500 . 2.700 2.449 2.356 2.602 . 0 0 "[ ]" 2
64 1 18 CYS H 1 18 CYS HB3 3.000 . 3.500 3.390 3.296 3.520 0.020 2 0 "[ ]" 2
65 1 18 CYS H 1 18 CYS HB2 3.000 . 3.500 2.776 2.235 3.155 . 0 0 "[ ]" 2
66 1 19 SER H 1 19 SER HB3 4.000 . 5.000 3.290 2.196 3.898 . 0 0 "[ ]" 2
67 1 19 SER H 1 19 SER HB2 3.000 . 3.500 3.004 2.966 3.068 . 0 0 "[ ]" 2
68 1 21 ASP H 1 21 ASP HA 2.500 . 2.700 2.359 2.350 2.374 . 0 0 "[ ]" 2
69 1 22 THR H 1 22 THR HA 2.500 . 2.700 2.819 2.760 2.882 0.182 2 0 "[ ]" 2
70 1 22 THR H 1 22 THR HB 4.000 . 5.000 3.512 3.024 3.880 . 0 0 "[ ]" 2
71 1 22 THR H 1 22 THR HG1 3.000 . 4.500 2.779 1.970 3.399 . 0 0 "[ ]" 2
72 1 23 TYR H 1 23 TYR HA 2.500 . 2.700 2.712 2.420 2.949 0.249 2 0 "[ ]" 2
73 1 26 ASP H 1 26 ASP HA 3.000 . 3.500 2.800 2.761 2.830 . 0 0 "[ ]" 2
74 1 26 ASP H 1 26 ASP HB3 3.000 . 3.500 3.249 2.924 3.572 0.072 3 0 "[ ]" 2
75 1 26 ASP H 1 26 ASP HB2 2.500 . 2.700 2.236 2.109 2.337 . 0 0 "[ ]" 2
76 1 27 ALA H 1 27 ALA HA 3.000 . 3.500 2.845 2.827 2.877 . 0 0 "[ ]" 2
77 1 27 ALA H 1 27 ALA MB 2.500 . 3.300 2.151 2.085 2.197 . 0 0 "[ ]" 2
78 1 28 ALA H 1 28 ALA HA 2.500 . 2.700 2.847 2.808 2.889 0.189 3 0 "[ ]" 2
79 1 28 ALA H 1 28 ALA MB 2.500 . 3.300 2.163 2.094 2.212 . 0 0 "[ ]" 2
80 1 29 GLU H 1 29 GLU HA 3.000 . 3.500 2.820 2.759 2.894 . 0 0 "[ ]" 2
81 1 29 GLU H 1 29 GLU QB 3.000 . 4.100 2.453 2.245 2.638 . 0 0 "[ ]" 2
82 1 29 GLU H 1 29 GLU QG 3.000 . 4.500 2.739 2.057 3.994 . 0 0 "[ ]" 2
83 1 30 GLU H 1 30 GLU HA 2.500 . 2.700 2.922 2.887 2.947 0.247 2 0 "[ ]" 2
84 1 30 GLU H 1 30 GLU QB 2.500 . 3.300 2.529 2.377 2.655 . 0 0 "[ ]" 2
85 1 30 GLU H 1 30 GLU HG3 4.000 . 5.000 3.041 1.843 4.567 . 0 0 "[ ]" 2
86 1 30 GLU H 1 30 GLU HG2 4.000 . 5.000 3.613 2.750 4.283 . 0 0 "[ ]" 2
87 1 30 GLU HA 1 30 GLU HG3 3.000 . 3.500 3.047 2.443 3.404 . 0 0 "[ ]" 2
88 1 30 GLU HA 1 30 GLU HG2 3.000 . 3.500 2.691 1.963 3.467 . 0 0 "[ ]" 2
89 1 31 ALA H 1 31 ALA HA 2.500 . 2.700 2.793 2.744 2.862 0.162 2 0 "[ ]" 2
90 1 31 ALA H 1 31 ALA MB 2.500 . 3.300 2.098 2.027 2.187 . 0 0 "[ ]" 2
91 1 32 GLY H 1 32 GLY QA 2.500 . 3.700 2.395 2.337 2.429 . 0 0 "[ ]" 2
92 1 33 LEU H 1 33 LEU HA 2.500 . 2.700 2.539 2.332 2.946 0.246 2 0 "[ ]" 2
93 1 33 LEU H 1 33 LEU HB3 3.000 . 3.500 3.028 2.789 3.455 . 0 0 "[ ]" 2
94 1 33 LEU H 1 33 LEU HB2 3.000 . 3.500 3.790 3.660 3.869 0.369 3 0 "[ ]" 2
95 1 33 LEU H 1 33 LEU HG 3.000 . 3.500 3.052 1.938 3.610 0.110 1 0 "[ ]" 2
96 1 33 LEU H 1 33 LEU QD 3.000 . 5.200 2.693 2.298 2.891 . 0 0 "[ ]" 2
97 1 33 LEU HA 1 33 LEU HG 3.000 . 3.500 3.502 3.483 3.520 0.020 2 0 "[ ]" 2
98 1 33 LEU HA 1 33 LEU QD 2.500 . 4.400 3.297 3.123 3.389 . 0 0 "[ ]" 2
99 1 34 ASP H 1 34 ASP HA 2.500 . 2.700 2.742 2.366 2.946 0.246 3 0 "[ ]" 2
100 1 34 ASP H 1 34 ASP HB3 2.500 . 2.700 2.779 2.667 2.963 0.263 2 0 "[ ]" 2
101 1 34 ASP H 1 34 ASP HB2 2.500 . 2.700 2.728 2.489 2.914 0.214 2 0 "[ ]" 2
102 1 35 LEU H 1 35 LEU QD 3.000 . 5.900 3.604 3.000 3.969 . 0 0 "[ ]" 2
103 1 50 LYS H 1 50 LYS QD 4.000 . 6.000 4.379 4.140 4.618 . 0 0 "[ ]" 2
104 1 50 LYS H 1 50 LYS QG 4.000 . 6.000 3.546 3.178 3.999 . 0 0 "[ ]" 2
105 1 51 ILE H 1 51 ILE HB 3.000 . 3.500 3.604 3.569 3.659 0.159 2 0 "[ ]" 2
106 1 51 ILE H 1 51 ILE MD 4.000 . 6.000 3.801 2.949 4.358 . 0 0 "[ ]" 2
107 1 51 ILE H 1 51 ILE QG 3.000 . 4.500 2.354 1.801 2.753 . 0 0 "[ ]" 2
108 1 51 ILE HA 1 51 ILE MD 4.000 . 6.000 3.653 3.504 3.898 . 0 0 "[ ]" 2
109 1 51 ILE HA 1 51 ILE QG 2.500 . 3.300 2.188 2.044 2.339 . 0 0 "[ ]" 2
110 1 52 THR H 1 52 THR HA 3.000 . 3.500 2.792 2.584 2.941 . 0 0 "[ ]" 2
111 1 52 THR H 1 52 THR HB 4.000 . 5.000 3.534 2.817 4.196 . 0 0 "[ ]" 2
112 1 52 THR H 1 52 THR HG1 4.000 . 6.000 2.226 1.888 2.850 . 0 0 "[ ]" 2
113 1 52 THR HA 1 52 THR HG1 2.500 . 3.300 2.242 2.121 2.348 . 0 0 "[ ]" 2
114 1 53 ALA H 1 53 ALA HA 2.500 . 2.700 2.602 2.327 2.799 0.099 2 0 "[ ]" 2
115 1 53 ALA H 1 53 ALA MB 2.500 . 3.300 2.340 2.009 2.878 . 0 0 "[ ]" 2
116 1 56 VAL H 1 56 VAL HA 2.500 . 2.700 2.758 2.383 2.949 0.249 2 0 "[ ]" 2
117 1 56 VAL H 1 56 VAL HB 3.000 . 4.500 3.009 2.331 3.378 . 0 0 "[ ]" 2
118 1 57 ASP H 1 57 ASP HA 3.000 . 3.500 2.847 2.723 2.971 . 0 0 "[ ]" 2
119 1 57 ASP H 1 57 ASP QB 3.000 . 4.500 3.049 2.676 3.316 . 0 0 "[ ]" 2
120 1 58 GLN H 1 58 GLN HA 2.500 . 2.700 2.487 2.330 2.781 0.081 1 0 "[ ]" 2
121 1 66 ASP H 1 66 ASP HA 2.500 . 2.700 2.493 2.326 2.790 0.090 3 0 "[ ]" 2
122 1 66 ASP H 1 66 ASP QB 3.000 . 4.500 2.981 2.371 3.402 . 0 0 "[ ]" 2
123 1 70 GLU H 1 70 GLU HA 2.500 . 2.700 2.509 2.344 2.829 0.129 2 0 "[ ]" 2
124 1 71 ALA H 1 71 ALA HA 2.500 . 2.700 2.832 2.741 2.884 0.184 3 0 "[ ]" 2
125 1 71 ALA H 1 71 ALA MB 2.500 . 3.700 2.836 2.735 2.996 . 0 0 "[ ]" 2
126 1 72 GLY H 1 72 GLY HA3 2.500 . 2.700 2.358 2.339 2.370 . 0 0 "[ ]" 2
127 1 72 GLY H 1 72 GLY HA2 2.500 . 2.700 2.777 2.767 2.782 0.082 2 0 "[ ]" 2
128 1 73 TYR H 1 73 TYR HA 3.000 . 3.500 2.464 2.385 2.557 . 0 0 "[ ]" 2
129 1 73 TYR H 1 73 TYR HB3 3.000 . 3.500 3.540 3.404 3.692 0.192 3 0 "[ ]" 2
130 1 73 TYR H 1 73 TYR HB2 2.500 . 2.700 2.520 2.320 2.723 0.023 1 0 "[ ]" 2
131 1 73 TYR HA 1 73 TYR QD 3.000 . 5.500 2.852 2.760 3.012 . 0 0 "[ ]" 2
132 1 73 TYR HA 1 73 TYR QE 4.000 . 7.000 4.369 4.276 4.502 . 0 0 "[ ]" 2
133 1 73 TYR HB3 1 73 TYR QD 2.500 . 4.700 2.539 2.333 2.651 . 0 0 "[ ]" 2
134 1 73 TYR HB2 1 73 TYR QD 2.500 . 4.700 2.380 2.304 2.530 . 0 0 "[ ]" 2
135 1 73 TYR H 1 73 TYR QD 2.500 . 5.100 3.651 2.813 4.251 . 0 0 "[ ]" 2
136 1 73 TYR H 1 73 TYR QE 4.000 . 7.400 5.690 5.069 6.173 . 0 0 "[ ]" 2
137 1 80 TYR H 1 80 TYR HA 2.500 . 2.700 2.860 2.741 2.957 0.257 1 0 "[ ]" 2
138 1 83 SER H 1 83 SER HA 2.500 . 2.700 2.688 2.356 2.900 0.200 2 0 "[ ]" 2
139 1 85 CYS H 1 85 CYS HA 2.500 . 2.700 2.914 2.863 2.944 0.244 3 0 "[ ]" 2
140 1 85 CYS H 1 85 CYS HB3 3.000 . 3.500 3.095 2.709 3.389 . 0 0 "[ ]" 2
141 1 85 CYS H 1 85 CYS HB2 3.000 . 3.500 2.585 2.300 2.819 . 0 0 "[ ]" 2
142 1 86 THR H 1 86 THR HA 3.000 . 3.500 2.827 2.741 2.899 . 0 0 "[ ]" 2
143 1 86 THR H 1 86 THR HG1 3.000 . 4.500 3.502 3.261 3.721 . 0 0 "[ ]" 2
144 1 88 GLU H 1 88 GLU HA 3.000 . 3.500 2.761 2.398 2.961 . 0 0 "[ ]" 2
145 1 88 GLU H 1 88 GLU QB 2.500 . 3.300 2.539 2.146 3.188 . 0 0 "[ ]" 2
146 1 88 GLU H 1 88 GLU QG 3.000 . 4.500 3.840 3.372 4.135 . 0 0 "[ ]" 2
147 1 88 GLU HA 1 88 GLU QG 3.000 . 4.100 2.251 1.953 2.608 . 0 0 "[ ]" 2
148 1 89 THR H 1 89 THR HA 3.000 . 3.500 2.759 2.362 2.964 . 0 0 "[ ]" 2
149 1 89 THR H 1 89 THR HB 4.000 . 6.000 3.048 2.562 3.927 . 0 0 "[ ]" 2
150 1 91 LYS H 1 91 LYS QB 3.000 . 4.500 3.043 2.961 3.127 . 0 0 "[ ]" 2
151 1 94 ASP H 1 94 ASP HA 2.500 . 2.700 2.926 2.921 2.934 0.234 1 0 "[ ]" 2
152 1 94 ASP H 1 94 ASP HB3 3.000 . 3.500 3.486 3.398 3.530 0.030 1 0 "[ ]" 2
153 1 94 ASP H 1 94 ASP HB2 2.500 . 2.700 2.732 2.686 2.781 0.081 3 0 "[ ]" 2
154 1 95 LEU H 1 95 LEU HA 3.000 . 3.500 2.878 2.786 2.926 . 0 0 "[ ]" 2
155 1 95 LEU H 1 95 LEU QB 3.000 . 4.100 2.708 2.236 3.050 . 0 0 "[ ]" 2
156 1 95 LEU H 1 95 LEU MD1 4.000 . 6.000 4.453 4.178 4.763 . 0 0 "[ ]" 2
157 1 95 LEU H 1 95 LEU MD2 4.000 . 6.000 4.545 4.250 4.943 . 0 0 "[ ]" 2
158 1 95 LEU H 1 95 LEU HG 4.000 . 5.000 4.410 4.244 4.533 . 0 0 "[ ]" 2
159 1 96 TYR H 1 96 TYR HA 2.500 . 2.700 2.868 2.747 2.931 0.231 1 0 "[ ]" 2
160 1 96 TYR H 1 96 TYR HB3 2.500 . 2.700 2.584 2.247 2.754 0.054 3 0 "[ ]" 2
161 1 96 TYR H 1 96 TYR HB2 3.000 . 3.500 3.464 3.388 3.548 0.048 2 0 "[ ]" 2
162 1 96 TYR HA 1 96 TYR QD 4.000 . 7.400 2.993 2.301 3.685 . 0 0 "[ ]" 2
163 1 96 TYR HA 1 96 TYR QE 4.000 . 7.400 4.934 4.467 5.574 . 0 0 "[ ]" 2
164 1 96 TYR QB 1 96 TYR QD 2.500 . 4.400 2.147 2.140 2.160 . 0 0 "[ ]" 2
165 1 96 TYR QB 1 96 TYR QE 2.500 . 4.400 3.953 3.948 3.960 . 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 48
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 24.587
_Distance_constraint_stats_list.Viol_max 0.464
_Distance_constraint_stats_list.Viol_rms 0.0977
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0569
_Distance_constraint_stats_list.Viol_average_violations_only 0.1366
_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 4 THR 1.314 0.323 2 0 "[ ]"
1 5 VAL 0.790 0.280 3 0 "[ ]"
1 6 LYS 0.244 0.199 1 0 "[ ]"
1 7 LEU 0.095 0.063 3 0 "[ ]"
1 8 ILE 1.092 0.337 3 0 "[ ]"
1 9 THR 1.524 0.464 2 0 "[ ]"
1 11 ASP 1.235 0.464 2 0 "[ ]"
1 12 GLY 0.289 0.093 1 0 "[ ]"
1 14 SER 0.095 0.063 3 0 "[ ]"
1 16 ILE 2.104 0.323 2 0 "[ ]"
1 23 TYR 0.493 0.243 2 0 "[ ]"
1 24 ILE 0.168 0.064 2 0 "[ ]"
1 25 LEU 0.063 0.063 2 0 "[ ]"
1 26 ASP 0.925 0.369 3 0 "[ ]"
1 27 ALA 0.683 0.243 2 0 "[ ]"
1 28 ALA 0.295 0.127 2 0 "[ ]"
1 29 GLU 0.105 0.063 2 0 "[ ]"
1 30 GLU 0.925 0.369 3 0 "[ ]"
1 31 ALA 0.190 0.103 2 0 "[ ]"
1 32 GLY 0.127 0.127 2 0 "[ ]"
1 33 LEU 0.042 0.042 2 0 "[ ]"
1 39 CYS 0.182 0.111 3 0 "[ ]"
1 44 CYS 0.087 0.087 3 0 "[ ]"
1 47 CYS 0.177 0.082 3 0 "[ ]"
1 50 LYS 0.753 0.227 1 0 "[ ]"
1 77 CYS 0.305 0.111 3 0 "[ ]"
1 87 ILE 1.191 0.337 3 0 "[ ]"
1 88 GLU 0.753 0.227 1 0 "[ ]"
1 89 THR 0.146 0.146 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 4 THR N 1 16 ILE O 3.300 2.500 3.500 2.785 2.396 3.536 0.104 2 0 "[ ]" 3
2 1 4 THR O 1 16 ILE N 3.300 2.500 3.500 3.197 3.134 3.302 . 0 0 "[ ]" 3
3 1 5 VAL N 1 16 ILE O 3.300 2.500 3.500 3.200 2.544 3.588 0.088 3 0 "[ ]" 3
4 1 5 VAL O 1 16 ILE N 3.300 2.500 3.500 3.129 2.910 3.524 0.024 3 0 "[ ]" 3
5 1 7 LEU N 1 14 SER O 3.300 2.500 3.500 2.842 2.672 2.935 . 0 0 "[ ]" 3
6 1 7 LEU O 1 14 SER N 3.300 2.500 3.500 2.857 2.469 3.361 0.031 1 0 "[ ]" 3
7 1 9 THR N 1 12 GLY O 3.300 2.500 3.500 3.199 3.079 3.319 . 0 0 "[ ]" 3
8 1 9 THR O 1 12 GLY N 3.300 2.500 3.500 2.765 2.588 3.100 . 0 0 "[ ]" 3
9 1 9 THR O 1 11 ASP N 3.300 2.500 3.500 2.574 2.485 2.693 0.015 1 0 "[ ]" 3
10 1 8 ILE O 1 89 THR N 3.300 2.500 3.500 3.218 3.101 3.307 . 0 0 "[ ]" 3
11 1 8 ILE N 1 87 ILE O 3.300 2.500 3.500 3.486 3.173 3.705 0.205 3 0 "[ ]" 3
12 1 6 LYS O 1 87 ILE N 3.300 2.500 3.500 3.226 2.904 3.545 0.045 1 0 "[ ]" 3
13 1 50 LYS O 1 88 GLU N 3.300 2.500 3.500 3.317 3.063 3.609 0.109 2 0 "[ ]" 3
14 1 50 LYS N 1 88 GLU O 3.300 2.500 3.500 3.393 3.271 3.586 0.086 1 0 "[ ]" 3
15 1 4 THR H 1 16 ILE O 2.300 . 2.500 2.286 1.950 2.707 0.207 1 0 "[ ]" 3
16 1 4 THR O 1 16 ILE H 2.300 . 2.500 2.797 2.767 2.823 0.323 2 0 "[ ]" 3
17 1 5 VAL H 1 16 ILE O 2.300 . 2.500 2.511 2.087 2.780 0.280 3 0 "[ ]" 3
18 1 5 VAL O 1 16 ILE H 2.300 . 2.500 2.286 2.053 2.731 0.231 3 0 "[ ]" 3
19 1 7 LEU H 1 14 SER O 2.300 . 2.500 2.279 2.121 2.563 0.063 3 0 "[ ]" 3
20 1 7 LEU O 1 14 SER H 2.300 . 2.500 2.043 1.824 2.443 . 0 0 "[ ]" 3
21 1 9 THR H 1 12 GLY O 2.300 . 2.500 2.500 2.389 2.575 0.075 2 0 "[ ]" 3
22 1 9 THR H 1 11 ASP O 2.300 . 2.500 2.907 2.821 2.964 0.464 2 0 "[ ]" 3
23 1 9 THR O 1 12 GLY H 2.300 . 2.500 2.560 2.529 2.593 0.093 1 0 "[ ]" 3
24 1 8 ILE O 1 89 THR H 2.300 . 2.500 2.452 2.279 2.646 0.146 1 0 "[ ]" 3
25 1 8 ILE H 1 87 ILE O 2.300 . 2.500 2.721 2.639 2.837 0.337 3 0 "[ ]" 3
26 1 6 LYS O 1 87 ILE H 2.300 . 2.500 2.341 2.049 2.699 0.199 1 0 "[ ]" 3
27 1 50 LYS O 1 88 GLU H 2.300 . 2.500 2.432 2.144 2.625 0.125 2 0 "[ ]" 3
28 1 50 LYS H 1 88 GLU O 2.300 . 2.500 2.635 2.577 2.727 0.227 1 0 "[ ]" 3
29 1 23 TYR O 1 27 ALA N 3.300 2.500 3.500 3.428 3.278 3.584 0.084 2 0 "[ ]" 3
30 1 24 ILE O 1 28 ALA N 3.300 2.500 3.500 3.376 3.176 3.528 0.028 2 0 "[ ]" 3
31 1 25 LEU O 1 29 GLU N 3.300 2.500 3.500 2.868 2.753 2.986 . 0 0 "[ ]" 3
32 1 26 ASP O 1 30 GLU N 3.300 2.500 3.500 3.459 3.097 3.658 0.158 3 0 "[ ]" 3
33 1 27 ALA O 1 31 ALA N 3.300 2.500 3.500 3.277 3.012 3.498 . 0 0 "[ ]" 3
34 1 28 ALA O 1 32 GLY N 3.300 2.500 3.500 3.111 2.803 3.355 . 0 0 "[ ]" 3
35 1 29 GLU O 1 33 LEU N 3.300 2.500 3.500 3.200 2.961 3.372 . 0 0 "[ ]" 3
36 1 23 TYR O 1 27 ALA H 2.300 . 2.500 2.636 2.532 2.743 0.243 2 0 "[ ]" 3
37 1 24 ILE O 1 28 ALA H 2.300 . 2.500 2.547 2.518 2.564 0.064 2 0 "[ ]" 3
38 1 25 LEU O 1 29 GLU H 2.300 . 2.500 2.206 1.986 2.563 0.063 2 0 "[ ]" 3
39 1 26 ASP O 1 30 GLU H 2.300 . 2.500 2.707 2.475 2.869 0.369 3 0 "[ ]" 3
40 1 27 ALA O 1 31 ALA H 2.300 . 2.500 2.434 2.113 2.603 0.103 2 0 "[ ]" 3
41 1 28 ALA O 1 32 GLY H 2.300 . 2.500 2.353 2.065 2.627 0.127 2 0 "[ ]" 3
42 1 29 GLU O 1 33 LEU H 2.300 . 2.500 2.359 2.140 2.542 0.042 2 0 "[ ]" 3
43 1 39 CYS CA 1 44 CYS CA 7.000 6.000 8.000 6.547 6.004 7.028 . 0 0 "[ ]" 3
44 1 44 CYS CA 1 47 CYS CA 7.900 6.900 8.900 8.249 7.872 8.887 . 0 0 "[ ]" 3
45 1 47 CYS CA 1 77 CYS CA 6.500 5.500 7.500 6.712 5.418 7.524 0.082 3 0 "[ ]" 3
46 1 39 CYS CA 1 77 CYS CA 8.500 7.500 9.500 9.490 9.425 9.611 0.111 3 0 "[ ]" 3
47 1 39 CYS CA 1 47 CYS CA 9.400 8.400 10.400 9.280 8.329 10.092 0.071 3 0 "[ ]" 3
48 1 44 CYS CA 1 77 CYS CA 9.900 8.900 10.900 9.722 8.813 10.350 0.087 3 0 "[ ]" 3
stop_
save_
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