NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
510381 |
2l7u   |
17378 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l7u
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 388
_Distance_constraint_stats_list.Viol_count 900
_Distance_constraint_stats_list.Viol_total 5069.719
_Distance_constraint_stats_list.Viol_max 1.297
_Distance_constraint_stats_list.Viol_rms 0.1103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0209
_Distance_constraint_stats_list.Viol_average_violations_only 0.2253
_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 2 SER 0.912 0.129 10 0 "[ . 1 . 2 .]"
1 3 ALA 0.912 0.129 10 0 "[ . 1 . 2 .]"
1 4 GLN 0.635 0.394 9 0 "[ . 1 . 2 .]"
1 5 ASN 0.023 0.008 16 0 "[ . 1 . 2 .]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 9 ARG 29.122 1.211 23 25 [****-*****************+**]
1 10 ILE 25.966 1.074 6 25 [*****+*******-***********]
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 LEU 0.006 0.006 12 0 "[ . 1 . 2 .]"
1 15 VAL 0.402 0.031 21 0 "[ . 1 . 2 .]"
1 16 LEU 0.371 0.031 5 0 "[ . 1 . 2 .]"
1 17 LYS 0.506 0.164 11 0 "[ . 1 . 2 .]"
1 18 CYS 0.506 0.164 11 0 "[ . 1 . 2 .]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 21 ALA 1.243 0.156 10 0 "[ . 1 . 2 .]"
1 22 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 29 LEU 1.277 0.156 10 0 "[ . 1 . 2 .]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 32 LYS 7.071 0.825 24 4 "[ * . *- . 2 +.]"
1 33 LEU 1.122 0.115 2 0 "[ . 1 . 2 .]"
1 34 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 36 GLY 0.009 0.009 18 0 "[ . 1 . 2 .]"
1 37 ARG 0.988 0.496 20 0 "[ . 1 . 2 .]"
1 38 THR 15.608 0.496 20 0 "[ . 1 . 2 .]"
1 39 GLU 5.944 0.247 15 0 "[ . 1 . 2 .]"
1 40 ALA 12.215 0.395 2 0 "[ . 1 . 2 .]"
1 41 TRP 3.827 0.161 20 0 "[ . 1 . 2 .]"
1 42 LYS 0.362 0.091 3 0 "[ . 1 . 2 .]"
1 43 VAL 0.226 0.226 20 0 "[ . 1 . 2 .]"
1 44 LEU 0.603 0.141 24 0 "[ . 1 . 2 .]"
1 45 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 46 PRO 7.361 0.303 2 0 "[ . 1 . 2 .]"
1 47 GLN 12.437 0.303 2 0 "[ . 1 . 2 .]"
1 48 GLY 4.538 0.333 20 0 "[ . 1 . 2 .]"
1 49 GLY 7.633 0.333 20 0 "[ . 1 . 2 .]"
1 51 PRO 1.198 0.169 21 0 "[ . 1 . 2 .]"
1 52 TRP 4.489 0.170 19 0 "[ . 1 . 2 .]"
1 53 ASP 2.106 0.120 21 0 "[ . 1 . 2 .]"
1 54 SER 12.254 0.459 19 0 "[ . 1 . 2 .]"
1 55 VAL 10.380 0.459 19 0 "[ . 1 . 2 .]"
1 56 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 57 ARG 2.684 0.195 20 0 "[ . 1 . 2 .]"
1 58 VAL 3.208 0.231 10 0 "[ . 1 . 2 .]"
1 59 LEU 0.149 0.037 21 0 "[ . 1 . 2 .]"
1 61 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 62 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 63 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 64 LEU 0.149 0.037 21 0 "[ . 1 . 2 .]"
1 65 PHE 1.624 0.131 16 0 "[ . 1 . 2 .]"
1 66 LEU 0.372 0.062 18 0 "[ . 1 . 2 .]"
1 67 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 68 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 69 VAL 2.378 0.151 21 0 "[ . 1 . 2 .]"
1 70 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 71 ILE 40.105 1.146 17 25 [****************+****-***]
1 72 GLN 2.607 0.143 5 0 "[ . 1 . 2 .]"
1 73 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 74 GLU 1.243 0.129 2 0 "[ . 1 . 2 .]"
1 75 GLY 0.413 0.110 22 0 "[ . 1 . 2 .]"
1 76 ILE 1.338 0.533 22 1 "[ . 1 . 2 + .]"
1 77 PHE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 78 ARG 12.481 1.297 22 12 "[ -* .* * 1* * .* **2 +* *]"
1 79 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 80 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 81 ALA 0.856 0.090 9 0 "[ . 1 . 2 .]"
1 82 MET 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 83 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 85 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 86 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 87 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 88 GLU 0.005 0.005 12 0 "[ . 1 . 2 .]"
1 89 THR 0.005 0.005 12 0 "[ . 1 . 2 .]"
1 90 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 91 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 92 ASN 1.392 0.223 20 0 "[ . 1 . 2 .]"
1 93 TYR 0.376 0.080 22 0 "[ . 1 . 2 .]"
1 94 ARG 4.627 0.214 4 0 "[ . 1 . 2 .]"
1 95 VAL 4.965 0.214 4 0 "[ . 1 . 2 .]"
1 96 ARG 1.459 0.129 2 0 "[ . 1 . 2 .]"
1 97 VAL 31.256 1.211 23 25 [****-*****************+**]
1 98 TYR 64.213 1.146 17 25 [****************+****-***]
1 99 GLN 0.143 0.057 11 0 "[ . 1 . 2 .]"
1 100 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 101 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 102 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 103 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 104 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 105 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 2 GLU 1.013 0.533 22 1 "[ . 1 . 2 + .]"
2 3 PHE 18.705 0.825 24 4 "[ * . *- . 2 +.]"
2 4 . 14.250 0.428 23 0 "[ . 1 . 2 .]"
2 5 ALA 13.116 1.297 22 12 "[ -* .* * 1* * .* **2 +* *]"
2 6 ASP 0.937 0.349 15 0 "[ . 1 . 2 .]"
2 7 GLU 0.937 0.349 15 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 ILE MG 1 7 THR H . . 3.370 2.627 2.398 2.811 . 0 0 "[ . 1 . 2 .]" 1
2 1 89 THR H 1 90 LYS H . . 4.770 4.462 4.423 4.496 . 0 0 "[ . 1 . 2 .]" 1
3 1 74 GLU HA 1 97 VAL H . . 4.370 4.076 3.789 4.436 0.066 17 0 "[ . 1 . 2 .]" 1
4 1 38 THR HA 1 40 ALA H . . 4.610 3.726 3.665 3.770 . 0 0 "[ . 1 . 2 .]" 1
5 1 16 LEU HA 1 17 LYS H . . 2.920 2.259 2.248 2.290 . 0 0 "[ . 1 . 2 .]" 1
6 1 100 ILE H 1 100 ILE HG13 . . 3.330 2.164 2.065 2.275 . 0 0 "[ . 1 . 2 .]" 1
7 1 10 ILE MD 1 100 ILE H . . 6.210 5.295 4.988 5.648 . 0 0 "[ . 1 . 2 .]" 1
8 1 37 ARG H 1 38 THR MG . . 4.610 4.333 4.005 5.106 0.496 20 0 "[ . 1 . 2 .]" 1
9 1 96 ARG H 1 97 VAL HA . . 4.810 4.770 4.740 4.835 0.025 18 0 "[ . 1 . 2 .]" 1
10 1 95 VAL QG 1 96 ARG H . . 3.590 2.322 2.205 2.447 . 0 0 "[ . 1 . 2 .]" 1
11 1 10 ILE HA 1 11 GLY H . . 3.270 2.144 2.143 2.145 . 0 0 "[ . 1 . 2 .]" 1
12 1 10 ILE HB 1 11 GLY H . . 4.700 4.285 4.208 4.368 . 0 0 "[ . 1 . 2 .]" 1
13 1 10 ILE MG 1 11 GLY H . . 3.390 2.658 2.540 2.810 . 0 0 "[ . 1 . 2 .]" 1
14 1 4 GLN H 2 5 ALA HA . . 6.500 6.196 4.499 6.894 0.394 9 0 "[ . 1 . 2 .]" 1
15 1 10 ILE H 1 10 ILE HB . . 2.780 2.544 2.430 2.676 . 0 0 "[ . 1 . 2 .]" 1
16 1 10 ILE H 1 97 VAL HB . . 6.240 3.492 3.254 3.938 . 0 0 "[ . 1 . 2 .]" 1
17 1 10 ILE H 1 98 TYR H . . 3.510 2.655 2.308 2.945 . 0 0 "[ . 1 . 2 .]" 1
18 1 102 GLY H 1 103 LYS H . . 3.770 2.721 1.916 3.757 . 0 0 "[ . 1 . 2 .]" 1
19 1 10 ILE MD 1 99 GLN H . . 4.400 1.919 1.830 2.443 . 0 0 "[ . 1 . 2 .]" 1
20 1 43 VAL H 1 43 VAL QG . . 3.380 2.380 1.902 2.616 . 0 0 "[ . 1 . 2 .]" 1
21 1 75 GLY H 1 95 VAL HB . . 3.960 3.183 2.800 3.557 . 0 0 "[ . 1 . 2 .]" 1
22 1 75 GLY H 1 95 VAL QG . . 3.780 3.310 2.827 3.738 . 0 0 "[ . 1 . 2 .]" 1
23 1 81 ALA MB 1 82 MET H . . 3.820 2.493 2.405 2.555 . 0 0 "[ . 1 . 2 .]" 1
24 1 38 THR H 1 39 GLU H . . 4.620 1.807 1.759 1.852 . 0 0 "[ . 1 . 2 .]" 1
25 1 38 THR H 1 38 THR HB . . 3.750 3.512 3.404 3.896 0.146 24 0 "[ . 1 . 2 .]" 1
26 1 36 GLY QA 1 38 THR H . . 4.020 3.650 3.611 3.731 . 0 0 "[ . 1 . 2 .]" 1
27 1 89 THR MG 1 90 LYS H . . 4.210 2.794 2.465 3.077 . 0 0 "[ . 1 . 2 .]" 1
28 1 7 THR HB 1 8 ALA H . . 4.350 2.961 2.905 3.067 . 0 0 "[ . 1 . 2 .]" 1
29 1 7 THR MG 1 8 ALA H . . 3.840 3.618 3.343 3.827 . 0 0 "[ . 1 . 2 .]" 1
30 1 10 ILE MD 1 71 ILE H . . 4.370 3.379 2.114 3.592 . 0 0 "[ . 1 . 2 .]" 1
31 1 2 SER H 1 3 ALA MB . . 6.140 5.248 4.556 5.481 . 0 0 "[ . 1 . 2 .]" 1
32 1 73 ASP H 1 97 VAL MG2 . . 5.450 4.733 4.464 4.947 . 0 0 "[ . 1 . 2 .]" 1
33 1 59 LEU H 1 59 LEU HG . . 4.330 2.734 2.332 3.389 . 0 0 "[ . 1 . 2 .]" 1
34 1 2 SER H 1 3 ALA H . . 4.200 3.964 2.659 4.329 0.129 10 0 "[ . 1 . 2 .]" 1
35 1 53 ASP H 1 53 ASP HB3 . . 3.830 2.531 2.227 2.645 . 0 0 "[ . 1 . 2 .]" 1
36 1 10 ILE HB 1 98 TYR H . . 4.840 4.579 4.371 4.881 0.041 11 0 "[ . 1 . 2 .]" 1
37 1 38 THR MG 1 39 GLU H . . 5.040 2.250 1.966 4.294 . 0 0 "[ . 1 . 2 .]" 1
38 1 93 TYR H 1 94 ARG H . . 4.620 4.241 4.173 4.298 . 0 0 "[ . 1 . 2 .]" 1
39 1 47 GLN H 1 49 GLY H . . 5.500 4.984 2.963 5.753 0.253 25 0 "[ . 1 . 2 .]" 1
40 1 72 GLN H 1 74 GLU H . . 4.380 4.039 3.949 4.198 . 0 0 "[ . 1 . 2 .]" 1
41 1 71 ILE HB 1 72 GLN H . . 3.650 3.715 3.647 3.793 0.143 5 0 "[ . 1 . 2 .]" 1
42 1 10 ILE MD 1 72 GLN H . . 5.330 5.270 4.249 5.430 0.100 20 0 "[ . 1 . 2 .]" 1
43 1 71 ILE MD 1 72 GLN H . . 5.500 4.528 4.312 4.681 . 0 0 "[ . 1 . 2 .]" 1
44 1 95 VAL H 1 95 VAL QG . . 4.040 2.813 2.753 2.906 . 0 0 "[ . 1 . 2 .]" 1
45 1 9 ARG H 1 97 VAL HB . . 4.390 5.524 5.416 5.601 1.211 23 25 [****-*****************+**] 1
46 1 15 VAL H 1 15 VAL MG2 . . 4.010 2.754 2.612 2.844 . 0 0 "[ . 1 . 2 .]" 1
47 1 15 VAL H 1 16 LEU H . . 4.440 4.452 4.403 4.471 0.031 5 0 "[ . 1 . 2 .]" 1
48 1 55 VAL QG 1 57 ARG H . . 5.500 5.155 4.631 5.212 . 0 0 "[ . 1 . 2 .]" 1
49 1 51 PRO HB3 1 52 TRP H . . 4.280 4.270 3.991 4.449 0.169 21 0 "[ . 1 . 2 .]" 1
50 1 68 ALA H 1 69 VAL H . . 4.210 3.623 3.532 3.756 . 0 0 "[ . 1 . 2 .]" 1
51 1 69 VAL H 1 69 VAL MG2 . . 4.230 1.993 1.958 2.048 . 0 0 "[ . 1 . 2 .]" 1
52 1 36 GLY H 1 74 GLU H . . 4.340 4.106 3.799 4.349 0.009 18 0 "[ . 1 . 2 .]" 1
53 1 64 LEU HA 1 65 PHE H . . 3.180 2.155 2.151 2.162 . 0 0 "[ . 1 . 2 .]" 1
54 1 64 LEU HG 1 65 PHE H . . 3.590 3.254 2.699 3.528 . 0 0 "[ . 1 . 2 .]" 1
55 1 104 PRO HA 1 105 GLU H . . 3.130 2.351 2.152 2.620 . 0 0 "[ . 1 . 2 .]" 1
56 1 6 ILE HA 1 7 THR H . . 3.220 2.142 2.138 2.151 . 0 0 "[ . 1 . 2 .]" 1
57 1 21 ALA H 1 81 ALA MB . . 3.720 3.623 3.305 3.810 0.090 9 0 "[ . 1 . 2 .]" 1
58 1 43 VAL H 1 43 VAL HB . . 3.400 2.625 2.486 3.626 0.226 20 0 "[ . 1 . 2 .]" 1
59 1 59 LEU H 1 59 LEU MD1 . . 4.540 3.388 1.887 3.814 . 0 0 "[ . 1 . 2 .]" 1
60 1 13 PRO HA 1 14 LEU HB3 . . 5.500 4.571 4.329 4.762 . 0 0 "[ . 1 . 2 .]" 1
61 1 57 ARG HA 1 58 VAL HB . . 5.500 4.573 4.335 4.794 . 0 0 "[ . 1 . 2 .]" 1
62 1 58 VAL H 1 58 VAL HB . . 3.960 2.505 2.417 2.625 . 0 0 "[ . 1 . 2 .]" 1
63 1 74 GLU HA 1 96 ARG HA . . 3.980 3.954 3.408 4.109 0.129 2 0 "[ . 1 . 2 .]" 1
64 1 85 ASN HA 1 86 GLY QA . . 4.440 4.199 4.195 4.207 . 0 0 "[ . 1 . 2 .]" 1
65 1 92 ASN HA 1 92 ASN HD21 . . 3.940 2.714 1.816 3.520 . 0 0 "[ . 1 . 2 .]" 1
66 1 92 ASN HA 1 92 ASN HD22 . . 3.940 3.822 3.266 4.163 0.223 20 0 "[ . 1 . 2 .]" 1
67 1 94 ARG HA 1 94 ARG HG3 . . 4.130 3.602 2.455 4.205 0.075 18 0 "[ . 1 . 2 .]" 1
68 1 71 ILE HB 1 98 TYR HA . . 6.500 7.580 7.515 7.646 1.146 17 25 [****************+****-***] 1
69 1 33 LEU HA 1 33 LEU MD1 . . 4.120 3.435 2.413 4.126 0.006 23 0 "[ . 1 . 2 .]" 1
70 1 33 LEU HA 1 33 LEU MD2 . . 4.120 3.271 1.951 4.105 . 0 0 "[ . 1 . 2 .]" 1
71 1 100 ILE HA 1 100 ILE HG13 . . 3.750 3.700 3.418 3.724 . 0 0 "[ . 1 . 2 .]" 1
72 1 22 PRO HA 1 23 LYS HA . . 5.070 4.341 4.337 4.349 . 0 0 "[ . 1 . 2 .]" 1
73 1 23 LYS HA 1 24 LYS HA . . 5.500 4.624 4.554 4.940 . 0 0 "[ . 1 . 2 .]" 1
74 1 38 THR HA 1 39 GLU HA . . 5.500 4.589 4.584 4.600 . 0 0 "[ . 1 . 2 .]" 1
75 1 9 ARG HA 1 10 ILE HA . . 5.030 4.306 4.302 4.315 . 0 0 "[ . 1 . 2 .]" 1
76 1 7 THR H 1 7 THR HB . . 3.800 3.612 3.531 3.672 . 0 0 "[ . 1 . 2 .]" 1
77 1 7 THR HB 1 8 ALA HA . . 4.370 4.186 4.068 4.289 . 0 0 "[ . 1 . 2 .]" 1
78 1 64 LEU HA 1 65 PHE HA . . 4.590 4.398 4.396 4.400 . 0 0 "[ . 1 . 2 .]" 1
79 1 76 ILE H 1 76 ILE MD . . 4.130 2.779 2.010 4.193 0.063 9 0 "[ . 1 . 2 .]" 1
80 1 89 THR HA 1 89 THR MG . . 2.740 2.035 1.942 2.244 . 0 0 "[ . 1 . 2 .]" 1
81 1 57 ARG HA 1 58 VAL QG . . 4.030 3.588 3.320 3.836 . 0 0 "[ . 1 . 2 .]" 1
82 1 58 VAL H 1 58 VAL QG . . 3.530 2.746 2.488 2.954 . 0 0 "[ . 1 . 2 .]" 1
83 1 29 LEU H 1 29 LEU HG . . 4.100 2.420 2.159 2.945 . 0 0 "[ . 1 . 2 .]" 1
84 1 28 ARG HA 1 29 LEU HG . . 5.500 3.608 3.307 4.846 . 0 0 "[ . 1 . 2 .]" 1
85 1 10 ILE HA 1 11 GLY HA3 . . 4.450 4.396 4.391 4.400 . 0 0 "[ . 1 . 2 .]" 1
86 1 69 VAL HA 1 69 VAL MG1 . . 3.690 2.265 2.156 2.370 . 0 0 "[ . 1 . 2 .]" 1
87 1 35 THR HA 1 35 THR HB . . 2.970 2.431 2.316 2.519 . 0 0 "[ . 1 . 2 .]" 1
88 1 64 LEU HA 1 64 LEU HG . . 3.810 3.271 2.819 3.484 . 0 0 "[ . 1 . 2 .]" 1
89 1 64 LEU HA 1 65 PHE HB3 . . 5.500 4.531 4.305 5.038 . 0 0 "[ . 1 . 2 .]" 1
90 1 47 GLN HA 1 47 GLN HE22 . . 3.700 3.527 3.127 3.744 0.044 2 0 "[ . 1 . 2 .]" 1
91 1 47 GLN H 1 47 GLN HA . . 2.940 2.934 2.905 2.947 0.007 9 0 "[ . 1 . 2 .]" 1
92 1 47 GLN HA 1 47 GLN HE21 . . 3.700 2.416 1.965 3.377 . 0 0 "[ . 1 . 2 .]" 1
93 1 44 LEU HA 1 44 LEU HG . . 3.830 3.154 2.352 3.704 . 0 0 "[ . 1 . 2 .]" 1
94 1 15 VAL HA 1 15 VAL MG2 . . 2.550 2.393 2.330 2.466 . 0 0 "[ . 1 . 2 .]" 1
95 1 38 THR HB 1 40 ALA MB . . 5.910 6.216 6.170 6.305 0.395 2 0 "[ . 1 . 2 .]" 1
96 1 58 VAL HA 1 64 LEU HG . . 5.500 5.128 4.295 5.512 0.012 3 0 "[ . 1 . 2 .]" 1
97 1 15 VAL HA 1 15 VAL MG1 . . 2.550 2.348 2.316 2.397 . 0 0 "[ . 1 . 2 .]" 1
98 1 97 VAL HA 1 97 VAL HB . . 3.000 2.407 2.378 2.457 . 0 0 "[ . 1 . 2 .]" 1
99 1 16 LEU HA 1 16 LEU MD1 . . 3.980 3.853 3.798 3.938 . 0 0 "[ . 1 . 2 .]" 1
100 1 15 VAL HA 1 16 LEU HA . . 5.000 4.427 4.419 4.435 . 0 0 "[ . 1 . 2 .]" 1
101 1 16 LEU HA 1 17 LYS HA . . 5.360 4.391 4.388 4.394 . 0 0 "[ . 1 . 2 .]" 1
102 1 16 LEU HA 1 16 LEU MD2 . . 3.980 2.166 1.947 2.788 . 0 0 "[ . 1 . 2 .]" 1
103 1 80 GLN HA 1 81 ALA H . . 3.190 2.160 2.145 2.205 . 0 0 "[ . 1 . 2 .]" 1
104 1 59 LEU H 1 59 LEU MD2 . . 4.540 3.741 3.088 4.110 . 0 0 "[ . 1 . 2 .]" 1
105 1 17 LYS HA 1 18 CYS HB3 . . 5.500 4.869 4.468 5.664 0.164 11 0 "[ . 1 . 2 .]" 1
106 1 10 ILE MG 1 71 ILE HB . . 5.480 3.191 2.907 3.841 . 0 0 "[ . 1 . 2 .]" 1
107 1 55 VAL H 1 55 VAL HB . . 4.110 3.667 3.638 3.753 . 0 0 "[ . 1 . 2 .]" 1
108 1 14 LEU HA 1 14 LEU HG . . 3.230 2.996 2.796 3.236 0.006 12 0 "[ . 1 . 2 .]" 1
109 1 69 VAL HB 1 97 VAL MG1 . . 3.840 3.079 2.913 3.204 . 0 0 "[ . 1 . 2 .]" 1
110 1 54 SER HA 1 55 VAL QG . . 4.420 4.075 4.023 4.291 . 0 0 "[ . 1 . 2 .]" 1
111 1 73 ASP H 1 97 VAL MG1 . . 5.450 3.741 3.541 3.922 . 0 0 "[ . 1 . 2 .]" 1
112 1 66 LEU HA 1 66 LEU MD1 . . 3.950 3.423 2.935 3.742 . 0 0 "[ . 1 . 2 .]" 1
113 1 66 LEU HA 1 66 LEU MD2 . . 3.950 3.464 3.056 3.727 . 0 0 "[ . 1 . 2 .]" 1
114 1 65 PHE HA 1 66 LEU HA . . 4.660 4.393 4.389 4.397 . 0 0 "[ . 1 . 2 .]" 1
115 1 66 LEU HA 1 66 LEU HG . . 3.660 2.511 2.370 2.754 . 0 0 "[ . 1 . 2 .]" 1
116 1 33 LEU H 1 33 LEU MD1 . . 5.130 4.103 2.191 4.726 . 0 0 "[ . 1 . 2 .]" 1
117 1 61 ASN H 1 61 ASN HB3 . . 4.160 2.907 2.802 3.029 . 0 0 "[ . 1 . 2 .]" 1
118 1 8 ALA MB 1 9 ARG HA . . 4.610 4.012 3.944 4.063 . 0 0 "[ . 1 . 2 .]" 1
119 1 15 VAL H 1 15 VAL MG1 . . 4.010 3.892 3.880 3.903 . 0 0 "[ . 1 . 2 .]" 1
120 1 44 LEU HA 1 44 LEU MD2 . . 4.290 2.386 1.927 3.802 . 0 0 "[ . 1 . 2 .]" 1
121 1 5 ASN HA 1 6 ILE HB . . 5.500 4.543 4.285 4.619 . 0 0 "[ . 1 . 2 .]" 1
122 1 94 ARG HA 1 95 VAL QG . . 3.920 3.654 3.536 3.763 . 0 0 "[ . 1 . 2 .]" 1
123 1 65 PHE HA 1 66 LEU MD2 . . 5.500 5.453 5.201 5.562 0.062 18 0 "[ . 1 . 2 .]" 1
124 1 38 THR HA 1 38 THR MG . . 3.420 3.097 2.013 3.200 . 0 0 "[ . 1 . 2 .]" 1
125 1 59 LEU HA 1 59 LEU HG . . 3.810 2.838 2.378 3.274 . 0 0 "[ . 1 . 2 .]" 1
126 1 10 ILE MD 1 98 TYR HA . . 4.440 4.514 4.363 4.587 0.147 24 0 "[ . 1 . 2 .]" 1
127 1 10 ILE MD 1 71 ILE HB . . 4.250 2.179 1.920 2.439 . 0 0 "[ . 1 . 2 .]" 1
128 1 10 ILE H 1 10 ILE MD . . 3.850 3.136 2.956 3.336 . 0 0 "[ . 1 . 2 .]" 1
129 1 76 ILE HA 1 76 ILE MD . . 3.730 2.898 1.998 3.809 0.079 9 0 "[ . 1 . 2 .]" 1
130 1 75 GLY HA3 1 76 ILE HA . . 4.650 4.377 4.372 4.389 . 0 0 "[ . 1 . 2 .]" 1
131 1 75 GLY HA2 1 76 ILE HA . . 4.650 4.509 4.476 4.531 . 0 0 "[ . 1 . 2 .]" 1
132 1 76 ILE HA 1 76 ILE MG . . 3.550 2.279 1.950 2.456 . 0 0 "[ . 1 . 2 .]" 1
133 1 33 LEU HA 1 34 ASN HA . . 4.490 4.390 4.386 4.393 . 0 0 "[ . 1 . 2 .]" 1
134 1 65 PHE HA 1 66 LEU MD1 . . 5.500 3.122 2.819 3.779 . 0 0 "[ . 1 . 2 .]" 1
135 1 7 THR HB 1 8 ALA MB . . 4.910 4.757 4.717 4.808 . 0 0 "[ . 1 . 2 .]" 1
136 1 7 THR HA 1 7 THR HB . . 2.790 2.571 2.490 2.664 . 0 0 "[ . 1 . 2 .]" 1
137 1 64 LEU HG 1 65 PHE HA . . 4.700 3.756 3.619 4.109 . 0 0 "[ . 1 . 2 .]" 1
138 1 65 PHE HA 1 66 LEU HG . . 5.170 4.537 3.986 5.229 0.059 20 0 "[ . 1 . 2 .]" 1
139 1 66 LEU H 1 66 LEU HG . . 4.930 3.537 3.114 4.072 . 0 0 "[ . 1 . 2 .]" 1
140 1 53 ASP HA 1 54 SER HA . . 5.500 4.677 4.628 4.784 . 0 0 "[ . 1 . 2 .]" 1
141 1 89 THR H 1 89 THR HB . . 3.590 3.011 2.620 3.303 . 0 0 "[ . 1 . 2 .]" 1
142 1 88 GLU HA 1 89 THR HB . . 5.430 5.155 4.734 5.435 0.005 12 0 "[ . 1 . 2 .]" 1
143 1 89 THR HB 1 90 LYS HA . . 5.500 4.526 4.413 4.851 . 0 0 "[ . 1 . 2 .]" 1
144 1 9 ARG HA 1 10 ILE HB . . 5.500 4.796 4.683 4.951 . 0 0 "[ . 1 . 2 .]" 1
145 1 10 ILE HB 1 98 TYR HA . . 5.500 6.420 6.007 6.574 1.074 6 25 [*****+*******-***********] 1
146 1 21 ALA HA 1 81 ALA MB . . 5.270 4.090 3.601 4.608 . 0 0 "[ . 1 . 2 .]" 1
147 1 69 VAL HB 1 97 VAL MG2 . . 5.500 5.595 5.531 5.651 0.151 21 0 "[ . 1 . 2 .]" 1
148 1 67 PRO HA 1 68 ALA MB . . 4.740 4.335 4.242 4.441 . 0 0 "[ . 1 . 2 .]" 1
149 1 101 PRO HA 1 102 GLY QA . . 4.560 3.996 3.903 4.435 . 0 0 "[ . 1 . 2 .]" 1
150 1 71 ILE H 1 71 ILE HG13 . . 4.960 4.145 4.008 4.272 . 0 0 "[ . 1 . 2 .]" 1
151 1 71 ILE HG13 1 98 TYR HA . . 5.500 5.959 5.857 6.047 0.547 6 8 "[ .+ * 1 ** .* * 2 -* .]" 1
152 1 10 ILE MD 1 71 ILE HA . . 3.740 3.475 2.376 3.755 0.015 15 0 "[ . 1 . 2 .]" 1
153 1 71 ILE HA 1 71 ILE MD . . 4.040 3.649 3.598 3.678 . 0 0 "[ . 1 . 2 .]" 1
154 1 32 LYS HA 1 33 LEU H . . 3.140 2.202 2.181 2.239 . 0 0 "[ . 1 . 2 .]" 1
155 1 94 ARG HA 1 95 VAL HB . . 4.310 4.492 4.447 4.524 0.214 4 0 "[ . 1 . 2 .]" 1
156 1 95 VAL H 1 95 VAL HB . . 3.980 2.593 2.558 2.646 . 0 0 "[ . 1 . 2 .]" 1
157 1 44 LEU HA 1 44 LEU MD1 . . 4.290 3.026 2.007 3.985 . 0 0 "[ . 1 . 2 .]" 1
158 1 56 ALA MB 1 57 ARG HA . . 4.940 3.988 3.946 4.074 . 0 0 "[ . 1 . 2 .]" 1
159 1 29 LEU HA 1 81 ALA MB . . 4.870 4.179 3.849 4.535 . 0 0 "[ . 1 . 2 .]" 1
160 1 94 ARG HA 1 95 VAL HA . . 4.470 4.400 4.395 4.408 . 0 0 "[ . 1 . 2 .]" 1
161 1 95 VAL HA 1 95 VAL QG . . 3.120 2.086 2.058 2.143 . 0 0 "[ . 1 . 2 .]" 1
162 1 76 ILE MG 2 3 PHE HA . . 5.500 4.487 3.578 5.391 . 0 0 "[ . 1 . 2 .]" 1
163 1 76 ILE H 1 76 ILE MG . . 4.140 3.867 3.782 3.953 . 0 0 "[ . 1 . 2 .]" 1
164 1 35 THR HA 1 36 GLY QA . . 5.500 4.149 4.141 4.155 . 0 0 "[ . 1 . 2 .]" 1
165 1 35 THR HB 1 36 GLY QA . . 4.370 3.748 3.590 4.003 . 0 0 "[ . 1 . 2 .]" 1
166 1 35 THR HB 1 75 GLY H . . 5.500 4.856 4.555 5.055 . 0 0 "[ . 1 . 2 .]" 1
167 1 86 GLY QA 1 87 LYS HA . . 5.500 4.031 4.020 4.050 . 0 0 "[ . 1 . 2 .]" 1
168 1 99 GLN HA 1 99 GLN HE22 . . 3.310 3.270 3.169 3.367 0.057 11 0 "[ . 1 . 2 .]" 1
169 1 99 GLN HA 1 99 GLN HE21 . . 3.310 2.322 1.938 2.943 . 0 0 "[ . 1 . 2 .]" 1
170 1 69 VAL HA 1 70 GLY QA . . 4.040 3.915 3.904 3.924 . 0 0 "[ . 1 . 2 .]" 1
171 1 69 VAL HB 1 70 GLY QA . . 4.920 4.482 4.433 4.511 . 0 0 "[ . 1 . 2 .]" 1
172 1 6 ILE HA 1 6 ILE MG . . 3.590 2.396 2.313 2.708 . 0 0 "[ . 1 . 2 .]" 1
173 1 44 LEU H 1 44 LEU HG . . 4.110 3.700 1.963 4.251 0.141 24 0 "[ . 1 . 2 .]" 1
174 1 61 ASN HA 1 62 GLY QA . . 4.260 4.148 4.142 4.152 . 0 0 "[ . 1 . 2 .]" 1
175 1 9 ARG HA 1 97 VAL HB . . 4.710 3.793 3.634 4.112 . 0 0 "[ . 1 . 2 .]" 1
176 1 100 ILE H 1 100 ILE MD . . 5.500 3.616 1.906 3.698 . 0 0 "[ . 1 . 2 .]" 1
177 1 76 ILE MD 2 3 PHE H . . 5.500 3.738 2.241 5.654 0.154 16 0 "[ . 1 . 2 .]" 1
178 1 100 ILE HA 1 100 ILE MD . . 4.340 4.101 3.549 4.154 . 0 0 "[ . 1 . 2 .]" 1
179 1 75 GLY HA3 1 76 ILE HB . . 5.500 4.912 4.635 5.378 . 0 0 "[ . 1 . 2 .]" 1
180 1 76 ILE HB 2 3 PHE HA . . 5.500 4.593 3.912 5.170 . 0 0 "[ . 1 . 2 .]" 1
181 1 75 GLY HA2 1 76 ILE HB . . 5.500 5.010 4.695 5.483 . 0 0 "[ . 1 . 2 .]" 1
182 1 76 ILE H 1 76 ILE HB . . 4.110 2.785 2.601 3.122 . 0 0 "[ . 1 . 2 .]" 1
183 1 4 GLN HA 1 5 ASN HA . . 5.130 4.360 4.354 4.366 . 0 0 "[ . 1 . 2 .]" 1
184 1 5 ASN HA 1 6 ILE HA . . 5.500 4.395 4.393 4.396 . 0 0 "[ . 1 . 2 .]" 1
185 1 33 LEU H 1 33 LEU MD2 . . 5.130 3.704 1.842 4.485 . 0 0 "[ . 1 . 2 .]" 1
186 1 10 ILE HA 1 11 GLY HA2 . . 4.450 4.386 4.381 4.391 . 0 0 "[ . 1 . 2 .]" 1
187 1 97 VAL HB 1 98 TYR HA . . 4.990 4.668 4.590 4.715 . 0 0 "[ . 1 . 2 .]" 1
188 1 69 VAL H 1 69 VAL MG1 . . 4.230 2.489 2.330 2.605 . 0 0 "[ . 1 . 2 .]" 1
189 1 43 VAL HA 1 43 VAL QG . . 2.850 2.115 2.048 2.214 . 0 0 "[ . 1 . 2 .]" 1
190 1 21 ALA MB 1 29 LEU HG . . 5.080 5.017 4.599 5.236 0.156 10 0 "[ . 1 . 2 .]" 1
191 1 10 ILE HA 1 10 ILE MD . . 3.900 3.714 1.963 3.890 . 0 0 "[ . 1 . 2 .]" 1
192 1 69 VAL HA 1 69 VAL MG2 . . 3.690 3.183 3.180 3.192 . 0 0 "[ . 1 . 2 .]" 1
193 1 38 THR MG 1 40 ALA MB . . 5.310 5.042 4.915 5.681 0.371 24 0 "[ . 1 . 2 .]" 1
194 1 55 VAL QG 1 56 ALA MB . . 3.820 3.613 3.527 3.744 . 0 0 "[ . 1 . 2 .]" 1
195 1 5 ASN HA 1 5 ASN QD . . 3.950 3.786 3.404 3.958 0.008 16 0 "[ . 1 . 2 .]" 1
196 1 6 ILE HB 1 16 LEU QD . . 3.900 3.532 2.955 3.864 . 0 0 "[ . 1 . 2 .]" 1
197 1 8 ALA HA 1 69 VAL QG . . 4.950 4.064 3.475 4.362 . 0 0 "[ . 1 . 2 .]" 1
198 1 8 ALA MB 1 97 VAL QG . . 3.680 3.011 2.758 3.278 . 0 0 "[ . 1 . 2 .]" 1
199 1 9 ARG HA 1 69 VAL QG . . 5.170 4.295 3.860 4.669 . 0 0 "[ . 1 . 2 .]" 1
200 1 9 ARG HA 1 97 VAL QG . . 4.790 4.170 3.982 4.353 . 0 0 "[ . 1 . 2 .]" 1
201 1 10 ILE HB 1 11 GLY QA . . 5.000 4.535 4.432 4.672 . 0 0 "[ . 1 . 2 .]" 1
202 1 10 ILE MD 1 97 VAL QG . . 3.550 2.847 1.913 3.251 . 0 0 "[ . 1 . 2 .]" 1
203 1 14 LEU H 1 15 VAL QG . . 4.970 3.832 3.649 3.971 . 0 0 "[ . 1 . 2 .]" 1
204 1 14 LEU HA 1 14 LEU QD . . 3.760 2.093 1.966 2.482 . 0 0 "[ . 1 . 2 .]" 1
205 1 14 LEU HA 1 15 VAL QG . . 4.950 3.429 3.301 3.506 . 0 0 "[ . 1 . 2 .]" 1
206 1 14 LEU HG 1 66 LEU QD . . 5.240 3.340 2.542 3.814 . 0 0 "[ . 1 . 2 .]" 1
207 1 15 VAL H 1 15 VAL QG . . 3.130 2.700 2.574 2.778 . 0 0 "[ . 1 . 2 .]" 1
208 1 15 VAL HA 1 16 LEU QD . . 4.320 4.208 3.811 4.328 0.008 6 0 "[ . 1 . 2 .]" 1
209 1 15 VAL HA 1 59 LEU QD . . 5.080 4.787 4.077 5.111 0.031 21 0 "[ . 1 . 2 .]" 1
210 1 15 VAL HB 1 59 LEU QD . . 5.440 5.006 4.647 5.274 . 0 0 "[ . 1 . 2 .]" 1
211 1 15 VAL QG 1 16 LEU QD . . 5.110 4.125 3.998 4.233 . 0 0 "[ . 1 . 2 .]" 1
212 1 15 VAL QG 1 59 LEU QD . . 4.850 2.573 2.319 2.746 . 0 0 "[ . 1 . 2 .]" 1
213 1 15 VAL QG 1 64 LEU H . . 4.180 3.183 3.087 3.284 . 0 0 "[ . 1 . 2 .]" 1
214 1 15 VAL QG 1 66 LEU H . . 5.350 3.117 2.933 3.297 . 0 0 "[ . 1 . 2 .]" 1
215 1 16 LEU H 1 16 LEU QD . . 4.600 3.578 3.333 3.669 . 0 0 "[ . 1 . 2 .]" 1
216 1 16 LEU HA 1 16 LEU QD . . 3.170 2.151 1.941 2.721 . 0 0 "[ . 1 . 2 .]" 1
217 1 28 ARG HA 1 29 LEU QD . . 4.870 3.933 3.242 4.548 . 0 0 "[ . 1 . 2 .]" 1
218 1 29 LEU H 1 29 LEU QD . . 4.480 2.666 1.888 3.467 . 0 0 "[ . 1 . 2 .]" 1
219 1 33 LEU H 1 33 LEU QD . . 3.840 3.396 1.752 3.955 0.115 2 0 "[ . 1 . 2 .]" 1
220 1 33 LEU HA 1 33 LEU QD . . 3.520 2.717 1.939 3.303 . 0 0 "[ . 1 . 2 .]" 1
221 1 33 LEU QD 1 64 LEU QD . . 4.220 2.766 1.876 4.085 . 0 0 "[ . 1 . 2 .]" 1
222 1 33 LEU QD 1 77 PHE HA . . 4.900 2.682 1.891 4.163 . 0 0 "[ . 1 . 2 .]" 1
223 1 34 ASN HA 1 34 ASN QD . . 3.580 2.737 2.143 3.209 . 0 0 "[ . 1 . 2 .]" 1
224 1 44 LEU H 1 44 LEU QD . . 4.390 2.947 2.177 3.748 . 0 0 "[ . 1 . 2 .]" 1
225 1 44 LEU HA 1 44 LEU QD . . 3.690 2.132 1.922 2.717 . 0 0 "[ . 1 . 2 .]" 1
226 1 56 ALA HA 1 64 LEU QD . . 5.440 4.403 3.898 5.054 . 0 0 "[ . 1 . 2 .]" 1
227 1 57 ARG H 1 64 LEU QD . . 4.750 3.301 2.923 3.926 . 0 0 "[ . 1 . 2 .]" 1
228 1 58 VAL H 1 64 LEU QD . . 4.680 4.303 3.918 4.611 . 0 0 "[ . 1 . 2 .]" 1
229 1 58 VAL HA 1 64 LEU QD . . 4.690 2.884 2.290 3.182 . 0 0 "[ . 1 . 2 .]" 1
230 1 59 LEU H 1 59 LEU QD . . 3.840 3.052 1.884 3.330 . 0 0 "[ . 1 . 2 .]" 1
231 1 59 LEU HA 1 59 LEU QD . . 4.230 2.174 1.942 3.045 . 0 0 "[ . 1 . 2 .]" 1
232 1 59 LEU QD 1 63 SER HA . . 5.440 4.125 3.602 4.366 . 0 0 "[ . 1 . 2 .]" 1
233 1 59 LEU QD 1 64 LEU H . . 4.060 3.404 2.645 3.832 . 0 0 "[ . 1 . 2 .]" 1
234 1 59 LEU QD 1 64 LEU HA . . 4.220 3.921 2.472 4.257 0.037 21 0 "[ . 1 . 2 .]" 1
235 1 59 LEU QD 1 65 PHE HA . . 5.440 4.092 3.205 4.453 . 0 0 "[ . 1 . 2 .]" 1
236 1 64 LEU H 1 64 LEU QD . . 5.100 3.933 3.891 3.969 . 0 0 "[ . 1 . 2 .]" 1
237 1 64 LEU HA 1 64 LEU QD . . 3.990 2.261 1.945 2.706 . 0 0 "[ . 1 . 2 .]" 1
238 1 64 LEU QD 1 65 PHE HA . . 5.440 3.833 3.408 4.487 . 0 0 "[ . 1 . 2 .]" 1
239 1 64 LEU QD 1 66 LEU H . . 5.440 4.268 3.810 4.977 . 0 0 "[ . 1 . 2 .]" 1
240 1 65 PHE HA 1 66 LEU QD . . 4.620 3.102 2.810 3.716 . 0 0 "[ . 1 . 2 .]" 1
241 1 66 LEU HA 1 66 LEU QD . . 3.360 3.021 2.831 3.215 . 0 0 "[ . 1 . 2 .]" 1
242 1 66 LEU HG 1 69 VAL QG . . 4.340 3.864 3.706 4.115 . 0 0 "[ . 1 . 2 .]" 1
243 1 66 LEU QD 1 69 VAL HA . . 4.120 3.100 2.706 3.331 . 0 0 "[ . 1 . 2 .]" 1
244 1 66 LEU QD 1 69 VAL QG . . 3.620 1.812 1.711 2.161 . 0 0 "[ . 1 . 2 .]" 1
245 1 68 ALA H 1 69 VAL QG . . 5.440 3.874 3.702 4.105 . 0 0 "[ . 1 . 2 .]" 1
246 1 69 VAL HB 1 97 VAL QG . . 4.780 3.065 2.903 3.185 . 0 0 "[ . 1 . 2 .]" 1
247 1 69 VAL QG 1 97 VAL QG . . 4.140 2.783 2.611 2.930 . 0 0 "[ . 1 . 2 .]" 1
248 1 71 ILE HA 1 97 VAL QG . . 5.440 1.804 1.719 1.845 . 0 0 "[ . 1 . 2 .]" 1
249 1 72 GLN HA 1 72 GLN QE . . 4.390 4.118 2.187 4.378 . 0 0 "[ . 1 . 2 .]" 1
250 1 73 ASP H 1 97 VAL QG . . 4.490 3.607 3.423 3.747 . 0 0 "[ . 1 . 2 .]" 1
251 1 92 ASN HA 1 92 ASN QD . . 3.290 2.639 1.809 3.342 0.052 20 0 "[ . 1 . 2 .]" 1
252 1 92 ASN QD 1 93 TYR H . . 3.310 2.788 2.135 3.390 0.080 22 0 "[ . 1 . 2 .]" 1
253 1 97 VAL H 1 97 VAL QG . . 3.860 2.008 1.883 2.087 . 0 0 "[ . 1 . 2 .]" 1
254 1 97 VAL HA 1 97 VAL QG . . 2.560 2.304 2.238 2.384 . 0 0 "[ . 1 . 2 .]" 1
255 1 97 VAL QG 1 98 TYR H . . 4.320 2.735 2.637 2.836 . 0 0 "[ . 1 . 2 .]" 1
256 1 4 GLN H 1 93 TYR HA . . 3.790 2.408 2.099 2.790 . 0 0 "[ . 1 . 2 .]" 1
257 1 4 GLN HA 1 5 ASN H . . 3.190 2.173 2.166 2.195 . 0 0 "[ . 1 . 2 .]" 1
258 1 5 ASN HA 1 6 ILE H . . 3.160 2.141 2.139 2.144 . 0 0 "[ . 1 . 2 .]" 1
259 1 6 ILE MG 1 8 ALA MB . . 3.980 3.154 2.980 3.382 . 0 0 "[ . 1 . 2 .]" 1
260 1 8 ALA MB 1 14 LEU MD2 . . 3.610 2.377 1.913 2.949 . 0 0 "[ . 1 . 2 .]" 1
261 1 9 ARG HA 1 10 ILE H . . 3.040 2.268 2.242 2.292 . 0 0 "[ . 1 . 2 .]" 1
262 1 11 GLY H 1 12 GLU H . . 3.760 2.422 2.365 2.518 . 0 0 "[ . 1 . 2 .]" 1
263 1 13 PRO HA 1 14 LEU H . . 3.390 2.202 2.180 2.218 . 0 0 "[ . 1 . 2 .]" 1
264 1 14 LEU HA 1 15 VAL H . . 3.200 2.220 2.211 2.230 . 0 0 "[ . 1 . 2 .]" 1
265 1 14 LEU HG 1 16 LEU HG . . 3.400 3.232 2.739 3.398 . 0 0 "[ . 1 . 2 .]" 1
266 1 14 LEU MD1 1 15 VAL H . . 3.200 2.604 2.038 2.996 . 0 0 "[ . 1 . 2 .]" 1
267 1 14 LEU MD2 1 16 LEU MD2 . . 3.300 2.917 2.509 3.078 . 0 0 "[ . 1 . 2 .]" 1
268 1 15 VAL HA 1 16 LEU H . . 3.130 2.247 2.205 2.267 . 0 0 "[ . 1 . 2 .]" 1
269 1 17 LYS HA 1 18 CYS H . . 3.220 2.291 2.269 2.311 . 0 0 "[ . 1 . 2 .]" 1
270 1 18 CYS H 1 63 SER HA . . 3.720 3.506 3.243 3.716 . 0 0 "[ . 1 . 2 .]" 1
271 1 18 CYS HA 1 19 LYS H . . 3.200 2.182 2.176 2.189 . 0 0 "[ . 1 . 2 .]" 1
272 1 19 LYS HA 1 20 GLY H . . 3.170 2.154 2.144 2.197 . 0 0 "[ . 1 . 2 .]" 1
273 1 20 GLY H 1 21 ALA H . . 3.860 2.744 2.608 2.913 . 0 0 "[ . 1 . 2 .]" 1
274 1 22 PRO HA 1 23 LYS H . . 3.210 2.720 2.701 2.759 . 0 0 "[ . 1 . 2 .]" 1
275 1 23 LYS H 1 24 LYS H . . 3.840 2.877 2.664 2.958 . 0 0 "[ . 1 . 2 .]" 1
276 1 28 ARG HA 1 29 LEU H . . 3.190 2.186 2.167 2.241 . 0 0 "[ . 1 . 2 .]" 1
277 1 29 LEU HA 1 30 GLU H . . 3.300 2.350 2.234 2.523 . 0 0 "[ . 1 . 2 .]" 1
278 1 29 LEU HA 1 81 ALA HA . . 3.190 3.123 2.821 3.262 0.072 18 0 "[ . 1 . 2 .]" 1
279 1 29 LEU MD1 1 30 GLU HA . . 3.780 3.360 2.979 3.654 . 0 0 "[ . 1 . 2 .]" 1
280 1 33 LEU H 1 42 LYS H . . 3.630 3.585 3.390 3.721 0.091 3 0 "[ . 1 . 2 .]" 1
281 1 33 LEU HA 1 34 ASN H . . 3.250 2.188 2.163 2.215 . 0 0 "[ . 1 . 2 .]" 1
282 1 34 ASN HA 1 35 THR H . . 3.140 2.145 2.138 2.155 . 0 0 "[ . 1 . 2 .]" 1
283 1 35 THR HA 1 36 GLY H . . 3.270 2.591 2.572 2.605 . 0 0 "[ . 1 . 2 .]" 1
284 1 35 THR HB 1 36 GLY H . . 3.690 2.082 1.972 2.286 . 0 0 "[ . 1 . 2 .]" 1
285 1 35 THR HB 1 73 ASP HA . . 3.490 2.953 2.603 3.280 . 0 0 "[ . 1 . 2 .]" 1
286 1 38 THR HA 1 39 GLU H . . 3.250 3.488 3.478 3.497 0.247 15 0 "[ . 1 . 2 .]" 1
287 1 40 ALA HA 1 41 TRP H . . 3.170 3.323 3.312 3.331 0.161 20 0 "[ . 1 . 2 .]" 1
288 1 40 ALA MB 1 41 TRP H . . 3.590 3.245 3.232 3.262 . 0 0 "[ . 1 . 2 .]" 1
289 1 41 TRP HA 1 42 LYS H . . 3.200 2.160 2.155 2.168 . 0 0 "[ . 1 . 2 .]" 1
290 1 42 LYS HA 1 43 VAL H . . 3.280 2.334 2.293 2.379 . 0 0 "[ . 1 . 2 .]" 1
291 1 43 VAL HA 1 44 LEU H . . 3.170 2.142 2.140 2.147 . 0 0 "[ . 1 . 2 .]" 1
292 1 44 LEU HA 1 45 SER H . . 3.230 2.244 2.186 2.272 . 0 0 "[ . 1 . 2 .]" 1
293 1 46 PRO HA 1 47 GLN H . . 3.020 3.314 3.293 3.323 0.303 2 0 "[ . 1 . 2 .]" 1
294 1 47 GLN H 1 58 VAL HB . . 3.980 4.107 4.006 4.211 0.231 10 0 "[ . 1 . 2 .]" 1
295 1 48 GLY H 1 49 GLY HA3 . . 4.870 4.947 4.639 5.203 0.333 20 0 "[ . 1 . 2 .]" 1
296 1 48 GLY H 1 49 GLY HA2 . . 4.870 4.910 4.546 5.154 0.284 8 0 "[ . 1 . 2 .]" 1
297 1 49 GLY H 1 57 ARG HA . . 4.860 4.317 2.638 5.055 0.195 20 0 "[ . 1 . 2 .]" 1
298 1 51 PRO HB3 1 54 SER H . . 4.390 4.225 4.043 4.553 0.163 19 0 "[ . 1 . 2 .]" 1
299 1 52 TRP HA 1 53 ASP HA . . 4.710 4.794 4.751 4.830 0.120 21 0 "[ . 1 . 2 .]" 1
300 1 52 TRP HA 1 54 SER H . . 3.860 3.914 3.792 4.030 0.170 19 0 "[ . 1 . 2 .]" 1
301 1 53 ASP H 1 54 SER H . . 3.880 2.593 2.496 2.658 . 0 0 "[ . 1 . 2 .]" 1
302 1 54 SER HA 1 55 VAL HA . . 4.130 4.545 4.541 4.589 0.459 19 0 "[ . 1 . 2 .]" 1
303 1 55 VAL MG2 1 56 ALA H . . 2.830 1.879 1.835 2.153 . 0 0 "[ . 1 . 2 .]" 1
304 1 56 ALA HA 1 57 ARG H . . 3.110 2.510 2.410 2.548 . 0 0 "[ . 1 . 2 .]" 1
305 1 56 ALA HA 1 66 LEU HA . . 3.670 3.051 2.717 3.336 . 0 0 "[ . 1 . 2 .]" 1
306 1 57 ARG H 1 65 PHE H . . 3.600 3.640 3.435 3.731 0.131 16 0 "[ . 1 . 2 .]" 1
307 1 57 ARG HA 1 58 VAL H . . 3.300 2.384 2.344 2.458 . 0 0 "[ . 1 . 2 .]" 1
308 1 58 VAL HA 1 59 LEU H . . 3.110 2.158 2.150 2.165 . 0 0 "[ . 1 . 2 .]" 1
309 1 58 VAL HA 1 64 LEU HA . . 3.620 2.335 2.210 2.444 . 0 0 "[ . 1 . 2 .]" 1
310 1 58 VAL HA 1 64 LEU MD1 . . 3.810 2.899 2.293 3.207 . 0 0 "[ . 1 . 2 .]" 1
311 1 59 LEU MD2 1 65 PHE HB3 . . 3.990 3.560 2.567 3.894 . 0 0 "[ . 1 . 2 .]" 1
312 1 63 SER HA 1 64 LEU H . . 3.290 2.588 2.558 2.612 . 0 0 "[ . 1 . 2 .]" 1
313 1 64 LEU HG 1 66 LEU MD1 . . 3.910 2.261 1.942 2.962 . 0 0 "[ . 1 . 2 .]" 1
314 1 64 LEU MD1 1 65 PHE H . . 3.490 2.385 2.003 3.265 . 0 0 "[ . 1 . 2 .]" 1
315 1 64 LEU MD2 1 66 LEU MD1 . . 3.770 2.411 1.948 2.961 . 0 0 "[ . 1 . 2 .]" 1
316 1 65 PHE HA 1 66 LEU H . . 3.180 2.166 2.153 2.189 . 0 0 "[ . 1 . 2 .]" 1
317 1 66 LEU MD2 1 69 VAL MG1 . . 3.030 1.866 1.720 2.439 . 0 0 "[ . 1 . 2 .]" 1
318 1 69 VAL HA 1 70 GLY H . . 3.210 2.147 2.143 2.151 . 0 0 "[ . 1 . 2 .]" 1
319 1 69 VAL HB 1 70 GLY H . . 3.670 3.517 3.391 3.602 . 0 0 "[ . 1 . 2 .]" 1
320 1 71 ILE H 1 72 GLN H . . 3.900 2.735 2.718 2.760 . 0 0 "[ . 1 . 2 .]" 1
321 1 74 GLU HA 1 75 GLY H . . 3.200 2.218 2.209 2.229 . 0 0 "[ . 1 . 2 .]" 1
322 1 75 GLY H 1 95 VAL H . . 3.860 3.848 3.675 3.970 0.110 22 0 "[ . 1 . 2 .]" 1
323 1 76 ILE HA 1 77 PHE H . . 3.140 2.175 2.150 2.189 . 0 0 "[ . 1 . 2 .]" 1
324 1 77 PHE HA 1 78 ARG H . . 3.140 2.160 2.143 2.180 . 0 0 "[ . 1 . 2 .]" 1
325 1 78 ARG HA 1 79 CYS H . . 3.180 2.164 2.148 2.210 . 0 0 "[ . 1 . 2 .]" 1
326 1 79 CYS H 1 91 SER H . . 3.770 3.170 2.853 3.411 . 0 0 "[ . 1 . 2 .]" 1
327 1 79 CYS HA 1 80 GLN H . . 3.190 2.279 2.247 2.329 . 0 0 "[ . 1 . 2 .]" 1
328 1 81 ALA H 1 89 THR H . . 3.810 2.861 2.685 3.153 . 0 0 "[ . 1 . 2 .]" 1
329 1 81 ALA HA 1 82 MET H . . 3.180 2.398 2.387 2.410 . 0 0 "[ . 1 . 2 .]" 1
330 1 82 MET HA 1 83 ASN H . . 3.090 2.148 2.146 2.152 . 0 0 "[ . 1 . 2 .]" 1
331 1 82 MET HA 1 88 GLU HA . . 3.460 2.099 1.960 2.441 . 0 0 "[ . 1 . 2 .]" 1
332 1 82 MET ME 1 88 GLU HA . . 3.640 3.265 2.261 3.542 . 0 0 "[ . 1 . 2 .]" 1
333 1 83 ASN H 1 88 GLU HA . . 3.870 3.079 2.809 3.383 . 0 0 "[ . 1 . 2 .]" 1
334 1 86 GLY H 1 87 LYS H . . 4.570 2.419 2.233 2.519 . 0 0 "[ . 1 . 2 .]" 1
335 1 87 LYS HA 1 88 GLU H . . 3.480 2.250 2.235 2.262 . 0 0 "[ . 1 . 2 .]" 1
336 1 88 GLU HA 1 89 THR H . . 3.170 2.231 2.216 2.241 . 0 0 "[ . 1 . 2 .]" 1
337 1 89 THR HA 1 90 LYS H . . 3.180 2.160 2.147 2.169 . 0 0 "[ . 1 . 2 .]" 1
338 1 90 LYS HA 1 91 SER H . . 3.230 2.227 2.177 2.250 . 0 0 "[ . 1 . 2 .]" 1
339 1 91 SER HA 1 92 ASN H . . 2.520 2.144 2.138 2.152 . 0 0 "[ . 1 . 2 .]" 1
340 1 91 SER HB3 1 92 ASN H . . 4.250 3.500 3.311 4.015 . 0 0 "[ . 1 . 2 .]" 1
341 1 92 ASN HA 1 93 TYR H . . 3.220 2.144 2.139 2.157 . 0 0 "[ . 1 . 2 .]" 1
342 1 93 TYR HA 1 94 ARG H . . 3.180 2.142 2.138 2.151 . 0 0 "[ . 1 . 2 .]" 1
343 1 94 ARG HA 1 95 VAL H . . 3.080 2.174 2.152 2.189 . 0 0 "[ . 1 . 2 .]" 1
344 1 95 VAL HA 1 96 ARG H . . 3.130 2.174 2.154 2.203 . 0 0 "[ . 1 . 2 .]" 1
345 1 95 VAL MG1 1 97 VAL MG1 . . 3.950 3.031 2.909 3.190 . 0 0 "[ . 1 . 2 .]" 1
346 1 96 ARG HA 1 97 VAL H . . 3.490 2.185 2.151 2.304 . 0 0 "[ . 1 . 2 .]" 1
347 1 98 TYR HA 1 99 GLN H . . 4.270 3.544 3.531 3.564 . 0 0 "[ . 1 . 2 .]" 1
348 1 99 GLN HA 1 100 ILE H . . 3.200 2.230 2.189 2.260 . 0 0 "[ . 1 . 2 .]" 1
349 1 78 ARG H 2 5 ALA MB . . 7.000 7.487 6.834 8.297 1.297 22 12 "[ -* .* * 1* * .* **2 +* *]" 1
350 2 3 PHE HA 2 3 PHE QE . . 5.790 4.242 4.149 4.467 . 0 0 "[ . 1 . 2 .]" 1
351 2 6 ASP HA 2 7 GLU H . . 3.040 2.582 2.141 3.240 0.200 11 0 "[ . 1 . 2 .]" 1
352 2 6 ASP H 2 7 GLU H . . 3.930 3.179 1.895 4.279 0.349 15 0 "[ . 1 . 2 .]" 1
353 2 4 . H 2 4 . HZ . . 4.940 4.875 3.523 5.245 0.305 17 0 "[ . 1 . 2 .]" 1
354 2 3 PHE HA 2 4 . H . . 2.600 2.816 2.247 3.028 0.428 23 0 "[ . 1 . 2 .]" 1
355 2 5 ALA H 2 5 ALA MB . . 3.250 2.290 2.023 2.945 . 0 0 "[ . 1 . 2 .]" 1
356 2 4 . HA 2 4 . HZ . . 5.120 4.743 3.063 5.388 0.268 15 0 "[ . 1 . 2 .]" 1
357 2 5 ALA MB 2 6 ASP H . . 5.420 2.764 1.827 3.646 . 0 0 "[ . 1 . 2 .]" 1
358 1 78 ARG H 2 3 PHE QE . . 5.500 4.047 3.124 5.079 . 0 0 "[ . 1 . 2 .]" 1
359 2 3 PHE QD 2 4 . HA . . 5.920 4.080 3.647 4.539 . 0 0 "[ . 1 . 2 .]" 1
360 2 3 PHE QE 2 4 . HA . . 5.850 6.023 5.510 6.228 0.378 22 0 "[ . 1 . 2 .]" 1
361 1 32 LYS H 2 3 PHE QE . . 5.500 5.726 5.018 6.325 0.825 24 4 "[ * . *- . 2 +.]" 1
362 2 3 PHE HA 2 3 PHE QD . . 3.440 2.453 2.185 2.980 . 0 0 "[ . 1 . 2 .]" 1
363 1 76 ILE MD 2 2 GLU HA . . 4.740 3.673 1.468 5.273 0.533 22 1 "[ . 1 . 2 + .]" 1
364 1 78 ARG HG3 2 4 . HB2 . . 4.480 3.404 2.067 4.391 . 0 0 "[ . 1 . 2 .]" 1
365 1 96 ARG H 1 97 VAL H . . 4.370 4.332 4.278 4.441 0.071 5 0 "[ . 1 . 2 .]" 1
366 1 39 GLU H 1 40 ALA H . . 3.500 2.856 2.840 2.875 . 0 0 "[ . 1 . 2 .]" 1
367 1 99 GLN H 1 100 ILE H . . 5.300 4.618 4.586 4.635 . 0 0 "[ . 1 . 2 .]" 1
368 1 9 ARG H 1 98 TYR H . . 5.150 5.143 4.936 5.253 0.103 24 0 "[ . 1 . 2 .]" 1
369 1 8 ALA HA 1 9 ARG H . . 2.970 2.436 2.415 2.461 . 0 0 "[ . 1 . 2 .]" 1
370 1 56 ALA H 1 56 ALA MB . . 3.310 2.758 2.624 2.852 . 0 0 "[ . 1 . 2 .]" 1
371 1 10 ILE H 1 12 GLU H . . 5.330 4.595 4.406 4.750 . 0 0 "[ . 1 . 2 .]" 1
372 1 10 ILE H 1 99 GLN H . . 5.040 4.230 4.062 4.453 . 0 0 "[ . 1 . 2 .]" 1
373 1 37 ARG H 1 38 THR H . . 3.150 2.016 2.004 2.028 . 0 0 "[ . 1 . 2 .]" 1
374 1 7 THR HA 1 8 ALA H . . 3.230 2.215 2.194 2.232 . 0 0 "[ . 1 . 2 .]" 1
375 1 75 GLY H 1 76 ILE H . . 4.650 4.308 4.238 4.370 . 0 0 "[ . 1 . 2 .]" 1
376 1 72 GLN H 1 73 ASP H . . 3.700 2.446 2.420 2.478 . 0 0 "[ . 1 . 2 .]" 1
377 1 61 ASN H 1 62 GLY H . . 3.800 2.519 2.498 2.552 . 0 0 "[ . 1 . 2 .]" 1
378 1 97 VAL HA 1 98 TYR H . . 3.420 2.629 2.613 2.649 . 0 0 "[ . 1 . 2 .]" 1
379 1 97 VAL HB 1 98 TYR H . . 3.420 2.016 1.963 2.058 . 0 0 "[ . 1 . 2 .]" 1
380 1 55 VAL HB 1 56 ALA H . . 2.730 1.898 1.625 1.943 . 0 0 "[ . 1 . 2 .]" 1
381 1 92 ASN H 1 93 TYR H . . 4.280 4.263 4.215 4.340 0.060 25 0 "[ . 1 . 2 .]" 1
382 1 102 GLY H 1 102 GLY QA . . 2.760 2.421 2.192 2.502 . 0 0 "[ . 1 . 2 .]" 1
383 1 55 VAL H 1 56 ALA H . . 4.620 3.224 3.122 4.187 . 0 0 "[ . 1 . 2 .]" 1
384 1 15 VAL H 1 15 VAL HB . . 3.730 2.729 2.701 2.754 . 0 0 "[ . 1 . 2 .]" 1
385 1 68 ALA HA 1 69 VAL H . . 3.190 2.184 2.173 2.196 . 0 0 "[ . 1 . 2 .]" 1
386 1 69 VAL H 1 69 VAL HB . . 3.730 3.612 3.606 3.621 . 0 0 "[ . 1 . 2 .]" 1
387 1 62 GLY H 1 63 SER H . . 3.670 2.274 2.242 2.330 . 0 0 "[ . 1 . 2 .]" 1
388 1 73 ASP H 1 74 GLU H . . 3.420 2.534 2.465 2.604 . 0 0 "[ . 1 . 2 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 37.626
_Distance_constraint_stats_list.Viol_max 0.226
_Distance_constraint_stats_list.Viol_rms 0.0400
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0201
_Distance_constraint_stats_list.Viol_average_violations_only 0.0654
_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 18 CYS 1.505 0.226 5 0 "[ . 1 . 2 .]"
1 79 CYS 1.505 0.226 5 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 18 CYS SG 1 79 CYS SG . . 2.100 1.954 1.758 2.196 0.096 21 0 "[ . 1 . 2 .]" 2
2 1 18 CYS CB 1 79 CYS SG . . 3.100 3.045 2.948 3.195 0.095 7 0 "[ . 1 . 2 .]" 2
3 1 18 CYS SG 1 79 CYS CB . . 3.100 3.104 2.864 3.326 0.226 5 0 "[ . 1 . 2 .]" 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 25
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 487.727
_Distance_constraint_stats_list.Viol_max 0.487
_Distance_constraint_stats_list.Viol_rms 0.0936
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0312
_Distance_constraint_stats_list.Viol_average_violations_only 0.1336
_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 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 20 GLY 1.887 0.196 22 0 "[ . 1 . 2 .]"
1 29 LEU 0.042 0.042 10 0 "[ . 1 . 2 .]"
1 34 ASN 0.418 0.097 25 0 "[ . 1 . 2 .]"
1 35 THR 0.493 0.083 14 0 "[ . 1 . 2 .]"
1 36 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 37 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 41 TRP 0.418 0.097 25 0 "[ . 1 . 2 .]"
1 47 GLN 1.215 0.215 16 0 "[ . 1 . 2 .]"
1 48 GLY 4.023 0.215 16 0 "[ . 1 . 2 .]"
1 49 GLY 2.387 0.206 5 0 "[ . 1 . 2 .]"
1 50 GLY 12.400 0.487 14 0 "[ . 1 . 2 .]"
1 51 PRO 11.432 0.487 14 0 "[ . 1 . 2 .]"
1 58 VAL 1.389 0.186 25 0 "[ . 1 . 2 .]"
1 61 ASN 0.040 0.028 14 0 "[ . 1 . 2 .]"
1 62 GLY 0.042 0.042 10 0 "[ . 1 . 2 .]"
1 63 SER 0.040 0.028 14 0 "[ . 1 . 2 .]"
1 68 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 74 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 75 GLY 0.696 0.203 9 0 "[ . 1 . 2 .]"
1 76 ILE 0.203 0.203 9 0 "[ . 1 . 2 .]"
1 83 ASN 1.889 0.196 22 0 "[ . 1 . 2 .]"
1 85 ASN 0.001 0.001 11 0 "[ . 1 . 2 .]"
1 89 THR 0.003 0.003 21 0 "[ . 1 . 2 .]"
1 92 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 99 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 GLN QE 1 6 ILE MD . . 3.190 2.387 1.832 3.032 . 0 0 "[ . 1 . 2 .]" 3
2 1 11 GLY QA 1 68 ALA MB . . 3.650 2.044 1.898 2.383 . 0 0 "[ . 1 . 2 .]" 3
3 1 20 GLY QA 1 83 ASN QD . . 3.000 3.075 3.013 3.196 0.196 22 0 "[ . 1 . 2 .]" 3
4 1 29 LEU MD2 1 62 GLY QA . . 3.000 2.708 2.332 3.042 0.042 10 0 "[ . 1 . 2 .]" 3
5 1 34 ASN QD 1 41 TRP HA . . 3.810 3.592 2.793 3.907 0.097 25 0 "[ . 1 . 2 .]" 3
6 1 35 THR HA 1 75 GLY QA . . 3.230 2.014 1.973 2.104 . 0 0 "[ . 1 . 2 .]" 3
7 1 35 THR HB 1 75 GLY QA . . 3.510 3.497 3.382 3.593 0.083 14 0 "[ . 1 . 2 .]" 3
8 1 36 GLY H 1 75 GLY QA . . 4.100 3.805 3.728 3.897 . 0 0 "[ . 1 . 2 .]" 3
9 1 36 GLY QA 1 37 ARG H . . 2.950 2.116 2.109 2.123 . 0 0 "[ . 1 . 2 .]" 3
10 1 47 GLN H 1 48 GLY QA . . 4.430 4.352 4.047 4.645 0.215 16 0 "[ . 1 . 2 .]" 3
11 1 48 GLY H 1 49 GLY QA . . 4.350 4.385 4.137 4.537 0.187 11 0 "[ . 1 . 2 .]" 3
12 1 48 GLY QA 1 49 GLY QA . . 4.290 3.818 3.696 3.884 . 0 0 "[ . 1 . 2 .]" 3
13 1 48 GLY QA 1 58 VAL H . . 3.450 3.262 1.931 3.636 0.186 25 0 "[ . 1 . 2 .]" 3
14 1 49 GLY QA 1 50 GLY QA . . 3.630 3.659 3.576 3.836 0.206 5 0 "[ . 1 . 2 .]" 3
15 1 50 GLY QA 1 51 PRO HA . . 3.570 4.027 4.017 4.057 0.487 14 0 "[ . 1 . 2 .]" 3
16 1 58 VAL MG1 1 62 GLY QA . . 3.640 3.154 3.080 3.235 . 0 0 "[ . 1 . 2 .]" 3
17 1 61 ASN QD 1 63 SER HG . . 3.600 3.003 1.898 3.628 0.028 14 0 "[ . 1 . 2 .]" 3
18 1 74 GLU HA 1 75 GLY QA . . 5.340 3.935 3.928 3.939 . 0 0 "[ . 1 . 2 .]" 3
19 1 75 GLY QA 1 76 ILE HA . . 4.030 3.955 3.947 3.963 . 0 0 "[ . 1 . 2 .]" 3
20 1 75 GLY QA 1 76 ILE MG . . 5.200 4.906 4.657 4.977 . 0 0 "[ . 1 . 2 .]" 3
21 1 75 GLY QA 1 76 ILE MD . . 4.290 2.733 2.406 4.493 0.203 9 0 "[ . 1 . 2 .]" 3
22 1 76 ILE MG 1 92 ASN QD . . 3.270 1.814 1.759 1.913 . 0 0 "[ . 1 . 2 .]" 3
23 1 83 ASN QD 1 89 THR HG1 . . 3.100 2.527 2.122 3.103 0.003 21 0 "[ . 1 . 2 .]" 3
24 1 85 ASN HA 1 85 ASN QD . . 3.680 2.855 2.119 3.681 0.001 11 0 "[ . 1 . 2 .]" 3
25 1 99 GLN HA 1 99 GLN QE . . 2.790 2.253 1.927 2.759 . 0 0 "[ . 1 . 2 .]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 39
_Distance_constraint_stats_list.Viol_count 667
_Distance_constraint_stats_list.Viol_total 2349.702
_Distance_constraint_stats_list.Viol_max 0.538
_Distance_constraint_stats_list.Viol_rms 0.1100
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0964
_Distance_constraint_stats_list.Viol_average_violations_only 0.1409
_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 GLN 3.637 0.189 20 0 "[ . 1 . 2 .]"
1 6 ILE 6.461 0.378 24 0 "[ . 1 . 2 .]"
1 8 ALA 0.014 0.014 4 0 "[ . 1 . 2 .]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 11 GLY 2.083 0.197 19 0 "[ . 1 . 2 .]"
1 12 GLU 1.151 0.142 8 0 "[ . 1 . 2 .]"
1 14 LEU 10.541 0.475 8 0 "[ . 1 . 2 .]"
1 16 LEU 3.173 0.193 5 0 "[ . 1 . 2 .]"
1 18 CYS 2.196 0.165 1 0 "[ . 1 . 2 .]"
1 19 LYS 4.318 0.355 5 0 "[ . 1 . 2 .]"
1 21 ALA 2.196 0.165 1 0 "[ . 1 . 2 .]"
1 30 GLU 8.396 0.538 11 1 "[ . 1+ . 2 .]"
1 31 TRP 4.018 0.285 21 0 "[ . 1 . 2 .]"
1 32 LYS 1.276 0.260 9 0 "[ . 1 . 2 .]"
1 33 LEU 3.753 0.310 8 0 "[ . 1 . 2 .]"
1 34 ASN 1.520 0.180 1 0 "[ . 1 . 2 .]"
1 36 GLY 4.541 0.323 18 0 "[ . 1 . 2 .]"
1 42 LYS 3.753 0.310 8 0 "[ . 1 . 2 .]"
1 44 LEU 4.018 0.285 21 0 "[ . 1 . 2 .]"
1 57 ARG 8.707 0.306 8 0 "[ . 1 . 2 .]"
1 59 LEU 9.719 0.341 19 0 "[ . 1 . 2 .]"
1 62 GLY 8.156 0.341 19 0 "[ . 1 . 2 .]"
1 63 SER 1.564 0.125 20 0 "[ . 1 . 2 .]"
1 64 LEU 3.173 0.193 5 0 "[ . 1 . 2 .]"
1 65 PHE 8.707 0.306 8 0 "[ . 1 . 2 .]"
1 66 LEU 10.541 0.475 8 0 "[ . 1 . 2 .]"
1 69 VAL 3.234 0.197 19 0 "[ . 1 . 2 .]"
1 70 GLY 0.679 0.063 18 0 "[ . 1 . 2 .]"
1 71 ILE 3.681 0.209 18 0 "[ . 1 . 2 .]"
1 73 ASP 0.679 0.063 18 0 "[ . 1 . 2 .]"
1 74 GLU 8.221 0.323 18 0 "[ . 1 . 2 .]"
1 75 GLY 3.436 0.323 17 0 "[ . 1 . 2 .]"
1 76 ILE 1.520 0.180 1 0 "[ . 1 . 2 .]"
1 77 PHE 2.626 0.164 24 0 "[ . 1 . 2 .]"
1 78 ARG 1.276 0.260 9 0 "[ . 1 . 2 .]"
1 79 CYS 5.204 0.311 21 0 "[ . 1 . 2 .]"
1 80 GLN 8.396 0.538 11 1 "[ . 1+ . 2 .]"
1 81 ALA 1.897 0.160 21 0 "[ . 1 . 2 .]"
1 83 ASN 0.960 0.073 25 0 "[ . 1 . 2 .]"
1 87 LYS 0.960 0.073 25 0 "[ . 1 . 2 .]"
1 89 THR 1.897 0.160 21 0 "[ . 1 . 2 .]"
1 91 SER 9.521 0.355 5 0 "[ . 1 . 2 .]"
1 92 ASN 3.321 0.189 20 0 "[ . 1 . 2 .]"
1 93 TYR 2.626 0.164 24 0 "[ . 1 . 2 .]"
1 94 ARG 0.967 0.121 17 0 "[ . 1 . 2 .]"
1 95 VAL 3.436 0.323 17 0 "[ . 1 . 2 .]"
1 96 ARG 5.823 0.378 24 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 GLN H 1 92 ASN O . . 2.060 2.192 2.037 2.249 0.189 20 0 "[ . 1 . 2 .]" 4
2 1 6 ILE H 1 94 ARG O . . 1.960 1.963 1.800 2.081 0.121 17 0 "[ . 1 . 2 .]" 4
3 1 8 ALA H 1 96 ARG O . . 2.030 1.888 1.790 2.044 0.014 4 0 "[ . 1 . 2 .]" 4
4 1 11 GLY H 1 69 VAL O . . 1.930 2.013 1.974 2.127 0.197 19 0 "[ . 1 . 2 .]" 4
5 1 9 ARG O 1 12 GLU H . . 2.380 1.957 1.870 2.222 . 0 0 "[ . 1 . 2 .]" 4
6 1 14 LEU H 1 66 LEU O . . 1.900 2.299 2.195 2.375 0.475 8 0 "[ . 1 . 2 .]" 4
7 1 16 LEU H 1 64 LEU O . . 1.930 1.831 1.777 1.973 0.043 1 0 "[ . 1 . 2 .]" 4
8 1 19 LYS H 1 91 SER OG . . 2.150 2.323 2.200 2.505 0.355 5 0 "[ . 1 . 2 .]" 4
9 1 18 CYS O 1 21 ALA H . . 2.260 2.347 2.250 2.425 0.165 1 0 "[ . 1 . 2 .]" 4
10 1 30 GLU H 1 80 GLN O . . 2.540 2.386 2.010 2.564 0.024 6 0 "[ . 1 . 2 .]" 4
11 1 31 TRP H 1 44 LEU O . . 2.320 2.448 2.278 2.605 0.285 21 0 "[ . 1 . 2 .]" 4
12 1 32 LYS H 1 78 ARG O . . 2.300 2.124 1.868 2.320 0.020 21 0 "[ . 1 . 2 .]" 4
13 1 33 LEU H 1 42 LYS O . . 2.300 2.195 1.985 2.342 0.042 11 0 "[ . 1 . 2 .]" 4
14 1 34 ASN H 1 76 ILE O . . 1.890 1.934 1.824 2.070 0.180 1 0 "[ . 1 . 2 .]" 4
15 1 36 GLY H 1 74 GLU O . . 2.060 2.242 2.142 2.383 0.323 18 0 "[ . 1 . 2 .]" 4
16 1 33 LEU O 1 42 LYS H . . 1.980 2.126 2.000 2.290 0.310 8 0 "[ . 1 . 2 .]" 4
17 1 31 TRP O 1 44 LEU H . . 2.000 2.017 1.891 2.080 0.080 9 0 "[ . 1 . 2 .]" 4
18 1 57 ARG H 1 65 PHE O . . 1.970 2.160 2.037 2.276 0.306 8 0 "[ . 1 . 2 .]" 4
19 1 59 LEU H 1 63 SER O . . 1.840 1.903 1.868 1.965 0.125 20 0 "[ . 1 . 2 .]" 4
20 1 59 LEU O 1 62 GLY H . . 1.930 2.256 2.248 2.271 0.341 19 0 "[ . 1 . 2 .]" 4
21 1 16 LEU O 1 64 LEU H . . 1.870 1.995 1.925 2.063 0.193 5 0 "[ . 1 . 2 .]" 4
22 1 57 ARG O 1 65 PHE H . . 1.870 2.028 1.941 2.153 0.283 9 0 "[ . 1 . 2 .]" 4
23 1 14 LEU O 1 66 LEU H . . 1.890 1.896 1.814 1.975 0.085 9 0 "[ . 1 . 2 .]" 4
24 1 12 GLU O 1 69 VAL H . . 1.980 2.013 1.823 2.122 0.142 8 0 "[ . 1 . 2 .]" 4
25 1 70 GLY O 1 73 ASP H . . 1.890 1.916 1.870 1.953 0.063 18 0 "[ . 1 . 2 .]" 4
26 1 71 ILE O 1 74 GLU H . . 2.280 2.427 2.330 2.489 0.209 18 0 "[ . 1 . 2 .]" 4
27 1 34 ASN O 1 76 ILE H . . 1.860 1.832 1.773 1.951 0.091 22 0 "[ . 1 . 2 .]" 4
28 1 77 PHE H 1 93 TYR O . . 1.970 1.845 1.776 1.993 0.023 19 0 "[ . 1 . 2 .]" 4
29 1 32 LYS O 1 78 ARG H . . 1.970 1.995 1.829 2.230 0.260 9 0 "[ . 1 . 2 .]" 4
30 1 79 CYS H 1 91 SER O . . 2.000 1.764 1.697 1.854 . 0 0 "[ . 1 . 2 .]" 4
31 1 30 GLU O 1 80 GLN H . . 2.050 2.383 2.030 2.588 0.538 11 1 "[ . 1+ . 2 .]" 4
32 1 81 ALA H 1 89 THR O . . 2.030 2.106 2.037 2.190 0.160 21 0 "[ . 1 . 2 .]" 4
33 1 83 ASN H 1 87 LYS O . . 1.950 1.988 1.956 2.023 0.073 25 0 "[ . 1 . 2 .]" 4
34 1 81 ALA O 1 89 THR H . . 1.950 1.827 1.772 1.909 . 0 0 "[ . 1 . 2 .]" 4
35 1 79 CYS O 1 91 SER H . . 2.000 2.208 2.116 2.311 0.311 21 0 "[ . 1 . 2 .]" 4
36 1 77 PHE O 1 93 TYR H . . 1.680 1.783 1.740 1.844 0.164 24 0 "[ . 1 . 2 .]" 4
37 1 4 GLN O 1 94 ARG H . . 1.990 1.833 1.722 2.106 0.116 3 0 "[ . 1 . 2 .]" 4
38 1 75 GLY O 1 95 VAL H . . 1.990 2.127 2.022 2.313 0.323 17 0 "[ . 1 . 2 .]" 4
39 1 6 ILE O 1 96 ARG H . . 1.980 2.212 2.109 2.358 0.378 24 0 "[ . 1 . 2 .]" 4
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