NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
398478 |
1tle   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tle
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 332
_Distance_constraint_stats_list.Viol_count 1389
_Distance_constraint_stats_list.Viol_total 5310.409
_Distance_constraint_stats_list.Viol_max 1.909
_Distance_constraint_stats_list.Viol_rms 0.2152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0816
_Distance_constraint_stats_list.Viol_average_violations_only 0.2731
_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 ARG 0.499 0.081 4 0 "[ . 1 ]"
1 2 PRO 0.499 0.081 4 0 "[ . 1 ]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 4 GLN 0.251 0.113 10 0 "[ . 1 ]"
1 5 CYS 0.302 0.113 10 0 "[ . 1 ]"
1 6 ASN 0.121 0.070 8 0 "[ . 1 ]"
1 7 ASP 0.530 0.116 4 0 "[ . 1 ]"
1 8 ASN 3.584 0.308 7 0 "[ . 1 ]"
1 9 ILE 18.396 1.078 7 11 "[ *- **+***** *]"
1 10 ASP 7.280 0.694 8 5 "[ - *. *+ * ]"
1 11 PRO 0.866 0.108 11 0 "[ . 1 ]"
1 12 ASN 5.612 0.658 5 3 "[ + * -]"
1 13 ALA 19.539 1.496 7 13 "[***-**+* *****]"
1 14 VAL 15.363 1.171 9 11 "[* **-* *+* ***]"
1 15 GLY 14.073 1.171 9 11 "[* **-* *+* ***]"
1 16 ASN 32.838 1.496 7 14 [***-**+*******]
1 17 CYS 10.131 1.106 7 2 "[ . +- 1 ]"
1 18 ASN 27.733 1.863 14 11 "[***-* ** *** +]"
1 19 ARG 0.735 0.119 14 0 "[ . 1 ]"
1 20 LEU 1.343 0.117 5 0 "[ . 1 ]"
1 21 THR 2.674 0.315 6 0 "[ . 1 ]"
1 22 GLY 10.136 0.681 11 13 [*******-*1+***]
1 23 GLU 32.033 1.644 14 14 [*******-*****+]
1 24 CYS 9.269 0.800 6 12 "[*-***+ ****** ]"
1 25 LEU 31.701 1.863 14 11 "[***** ** -** +]"
1 26 LYS 6.702 0.641 14 1 "[ . 1 +]"
1 27 CYS 3.071 0.294 10 0 "[ . 1 ]"
1 28 ILE 47.044 1.516 12 14 [*-*********+**]
1 29 TYR 75.227 1.909 10 14 [******-**+****]
1 30 ASN 11.060 0.666 14 8 "[ **.-***1 *+]"
1 31 THR 11.913 0.564 8 2 "[ - + 1 ]"
1 32 ALA 2.729 0.253 5 0 "[ . 1 ]"
1 33 GLY 1.938 0.253 5 0 "[ . 1 ]"
1 34 PHE 37.022 1.644 14 14 [*-***********+]
1 35 TYR 12.127 1.413 14 7 "[*-* . * 1 **+]"
1 36 CYS 1.847 0.308 7 0 "[ . 1 ]"
1 37 ASP 10.791 1.250 4 6 "[* +. *1 *-*]"
1 38 ARG 2.972 0.177 14 0 "[ . 1 ]"
1 39 CYS 9.096 0.554 5 1 "[ + 1 ]"
1 40 LYS 5.417 0.767 11 1 "[ . 1+ ]"
1 41 GLU 1.005 0.066 13 0 "[ . 1 ]"
1 42 GLY 6.526 0.333 10 0 "[ . 1 ]"
1 43 PHE 24.493 1.232 12 6 "[ *. ***1-+ ]"
1 44 PHE 11.796 0.583 9 1 "[ . +1 ]"
1 45 GLY 1.629 0.147 9 0 "[ . 1 ]"
1 46 ASN 1.763 0.147 9 0 "[ . 1 ]"
1 47 PRO 5.858 0.488 12 0 "[ . 1 ]"
1 48 LEU 10.815 1.250 4 6 "[* +. *1 *-*]"
1 49 ALA 23.093 1.009 2 14 [*+************]
1 50 PRO 22.637 1.009 2 14 [*+**********-*]
1 51 ASN 18.737 0.683 8 14 [*-*****+******]
1 52 PRO 30.648 0.931 3 14 [**+*-*********]
1 53 ALA 10.850 0.655 3 10 "[**+*-*** 1** ]"
1 54 ASP 0.318 0.097 11 0 "[ . 1 ]"
1 55 LYS 54.896 1.909 10 14 [*-*******+****]
1 56 CYS 2.897 0.666 14 1 "[ . 1 +]"
1 57 LYS 0.407 0.094 10 0 "[ . 1 ]"
1 58 ALA 9.120 1.232 12 3 "[ . * 1-+ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS H 1 4 GLN H 4.600 3.900 5.000 4.430 3.915 4.697 . 0 0 "[ . 1 ]" 1
2 1 4 GLN H 1 5 CYS H 4.600 3.900 5.000 4.124 3.787 4.635 0.113 10 0 "[ . 1 ]" 1
3 1 5 CYS H 1 6 ASN H 4.600 3.900 5.000 4.254 3.858 4.565 0.042 8 0 "[ . 1 ]" 1
4 1 6 ASN H 1 7 ASP H 4.600 3.900 5.000 4.346 3.830 4.707 0.070 8 0 "[ . 1 ]" 1
5 1 7 ASP H 1 8 ASN H 4.600 3.900 5.000 4.015 3.784 4.619 0.116 4 0 "[ . 1 ]" 1
6 1 8 ASN H 1 9 ILE H 3.700 3.200 4.200 3.376 3.024 3.923 0.176 6 0 "[ . 1 ]" 1
7 1 9 ILE H 1 10 ASP H 4.600 3.900 5.000 4.389 4.313 4.446 . 0 0 "[ . 1 ]" 1
8 1 12 ASN H 1 13 ALA H 3.400 2.900 3.900 2.852 2.676 2.970 0.224 7 0 "[ . 1 ]" 1
9 1 13 ALA H 1 14 VAL H 4.600 3.900 5.000 4.628 4.458 4.706 . 0 0 "[ . 1 ]" 1
10 1 14 VAL H 1 15 GLY H 4.600 3.900 5.000 4.331 3.831 4.585 0.069 7 0 "[ . 1 ]" 1
11 1 15 GLY H 1 16 ASN H 2.500 2.100 2.900 2.646 2.239 2.983 0.083 7 0 "[ . 1 ]" 1
12 1 16 ASN H 1 17 CYS H 3.400 2.900 3.900 2.881 2.821 2.978 0.079 11 0 "[ . 1 ]" 1
13 1 17 CYS H 1 18 ASN H 4.600 3.900 5.000 4.478 4.346 4.524 . 0 0 "[ . 1 ]" 1
14 1 18 ASN H 1 19 ARG H 2.800 2.300 4.800 4.526 4.416 4.602 . 0 0 "[ . 1 ]" 1
15 1 19 ARG H 1 20 LEU H 2.500 2.100 2.900 2.695 2.394 2.868 . 0 0 "[ . 1 ]" 1
16 1 20 LEU H 1 21 THR H 2.700 2.400 3.000 2.333 2.283 2.384 0.117 5 0 "[ . 1 ]" 1
17 1 21 THR H 1 22 GLY H 2.800 2.300 4.800 2.401 2.267 2.620 0.033 13 0 "[ . 1 ]" 1
18 1 22 GLY H 1 23 GLU H 3.400 2.900 3.900 2.929 2.799 3.679 0.101 11 0 "[ . 1 ]" 1
19 1 23 GLU H 1 24 CYS H 2.800 2.300 4.800 4.219 2.220 4.488 0.080 6 0 "[ . 1 ]" 1
20 1 24 CYS H 1 25 LEU H 4.600 3.900 5.000 4.457 4.331 4.586 . 0 0 "[ . 1 ]" 1
21 1 25 LEU H 1 26 LYS H 2.500 2.100 2.900 2.388 2.027 2.796 0.073 9 0 "[ . 1 ]" 1
22 1 26 LYS H 1 27 CYS H 3.400 2.900 3.900 3.306 2.871 3.891 0.029 11 0 "[ . 1 ]" 1
23 1 27 CYS H 1 28 ILE H 4.200 3.600 5.000 4.703 4.681 4.726 . 0 0 "[ . 1 ]" 1
24 1 28 ILE H 1 29 TYR H 2.800 2.300 4.800 2.595 2.447 2.819 . 0 0 "[ . 1 ]" 1
25 1 29 TYR H 1 30 ASN H 3.400 2.900 3.900 3.882 3.388 4.044 0.144 13 0 "[ . 1 ]" 1
26 1 30 ASN H 1 31 THR H 2.700 2.300 3.100 3.252 3.100 3.315 0.215 6 0 "[ . 1 ]" 1
27 1 31 THR H 1 32 ALA H 4.600 3.900 5.000 4.507 4.420 4.534 . 0 0 "[ . 1 ]" 1
28 1 32 ALA H 1 33 GLY H 4.600 3.900 5.000 4.390 4.232 4.525 . 0 0 "[ . 1 ]" 1
29 1 33 GLY H 1 34 PHE H 4.600 3.900 5.000 4.228 4.194 4.279 . 0 0 "[ . 1 ]" 1
30 1 34 PHE H 1 35 TYR H 3.400 2.900 3.900 2.821 2.778 2.861 0.122 9 0 "[ . 1 ]" 1
31 1 35 TYR H 1 36 CYS H 2.500 2.100 2.900 2.675 2.435 2.827 . 0 0 "[ . 1 ]" 1
32 1 36 CYS H 1 37 ASP H 2.500 2.100 2.900 2.847 2.644 2.959 0.059 7 0 "[ . 1 ]" 1
33 1 37 ASP H 1 38 ARG H 2.500 2.100 2.900 2.478 2.293 2.708 . 0 0 "[ . 1 ]" 1
34 1 38 ARG H 1 39 CYS H 3.400 2.900 4.200 4.351 4.313 4.377 0.177 14 0 "[ . 1 ]" 1
35 1 39 CYS H 1 40 LYS H 4.600 3.900 5.000 4.449 4.376 4.493 . 0 0 "[ . 1 ]" 1
36 1 40 LYS H 1 41 GLU H 4.600 3.900 5.000 4.673 4.634 4.698 . 0 0 "[ . 1 ]" 1
37 1 41 GLU H 1 42 GLY H 4.200 3.600 5.000 4.596 4.564 4.640 . 0 0 "[ . 1 ]" 1
38 1 42 GLY H 1 43 PHE H 2.500 2.100 2.900 2.496 2.402 2.600 . 0 0 "[ . 1 ]" 1
39 1 43 PHE H 1 44 PHE H 4.200 3.600 5.000 4.241 4.192 4.282 . 0 0 "[ . 1 ]" 1
40 1 44 PHE H 1 45 GLY H 4.600 3.900 5.000 4.486 4.294 4.540 . 0 0 "[ . 1 ]" 1
41 1 45 GLY H 1 46 ASN H 4.600 3.900 5.000 4.415 4.332 4.550 . 0 0 "[ . 1 ]" 1
42 1 48 LEU H 1 49 ALA H 3.400 2.900 3.900 2.884 2.842 3.026 0.058 12 0 "[ . 1 ]" 1
43 1 53 ALA H 1 54 ASP H 2.500 2.100 2.900 2.431 2.213 2.552 . 0 0 "[ . 1 ]" 1
44 1 54 ASP H 1 55 LYS H 2.500 2.100 2.900 2.442 2.068 2.907 0.032 8 0 "[ . 1 ]" 1
45 1 55 LYS H 1 56 CYS H 4.600 3.900 5.000 4.078 3.748 4.376 0.152 12 0 "[ . 1 ]" 1
46 1 56 CYS H 1 57 LYS H 2.800 2.300 4.800 4.248 3.920 4.607 . 0 0 "[ . 1 ]" 1
47 1 57 LYS H 1 58 ALA H 4.200 3.600 5.000 4.433 4.242 4.554 . 0 0 "[ . 1 ]" 1
48 1 1 ARG HA 1 2 PRO HD3 2.500 2.100 2.900 2.190 2.019 2.500 0.081 4 0 "[ . 1 ]" 1
49 1 1 ARG HA 1 2 PRO HD2 2.500 2.100 2.900 2.303 2.073 2.761 0.027 2 0 "[ . 1 ]" 1
50 1 8 ASN HA 1 9 ILE H 2.500 2.100 2.900 2.508 2.351 2.657 . 0 0 "[ . 1 ]" 1
51 1 9 ILE HA 1 10 ASP H 2.500 2.100 2.900 2.399 2.282 2.670 . 0 0 "[ . 1 ]" 1
52 1 10 ASP HA 1 11 PRO HD3 2.500 2.100 2.900 2.040 1.992 2.103 0.108 11 0 "[ . 1 ]" 1
53 1 10 ASP HA 1 11 PRO HD2 2.500 2.100 2.900 2.223 2.091 2.501 0.009 13 0 "[ . 1 ]" 1
54 1 11 PRO HA 1 12 ASN H 3.400 2.900 3.900 3.413 3.324 3.577 . 0 0 "[ . 1 ]" 1
55 1 12 ASN HA 1 13 ALA H 4.200 3.600 5.000 3.572 3.443 3.624 0.157 11 0 "[ . 1 ]" 1
56 1 13 ALA HA 1 14 VAL H 2.500 2.100 2.900 2.583 2.413 2.791 . 0 0 "[ . 1 ]" 1
57 1 14 VAL HA 1 15 GLY H 2.500 2.100 2.900 2.357 2.177 2.463 . 0 0 "[ . 1 ]" 1
58 1 15 GLY HA3 1 16 ASN H 3.400 2.900 3.900 3.094 2.853 3.365 0.047 3 0 "[ . 1 ]" 1
59 1 15 GLY HA2 1 16 ASN H 4.200 3.600 5.000 3.479 3.322 3.562 0.278 14 0 "[ . 1 ]" 1
60 1 16 ASN HA 1 17 CYS H 3.400 2.900 3.900 3.337 3.020 3.535 . 0 0 "[ . 1 ]" 1
61 1 17 CYS HA 1 18 ASN H 2.500 2.100 2.900 2.427 2.177 2.601 . 0 0 "[ . 1 ]" 1
62 1 18 ASN HA 1 19 ARG H 2.500 2.100 2.900 2.210 2.171 2.250 . 0 0 "[ . 1 ]" 1
63 1 19 ARG HA 1 20 LEU H 3.400 2.900 3.900 3.488 3.377 3.586 . 0 0 "[ . 1 ]" 1
64 1 20 LEU HA 1 21 THR H 3.400 2.900 3.900 3.582 3.535 3.602 . 0 0 "[ . 1 ]" 1
65 1 21 THR HA 1 22 GLY H 4.200 3.600 5.000 3.512 3.285 3.576 0.315 6 0 "[ . 1 ]" 1
66 1 22 GLY QA 1 23 GLU H 3.700 3.100 5.500 2.506 2.419 2.695 0.681 11 13 [*******-*1+***] 1
67 1 24 CYS HA 1 25 LEU H 2.500 2.100 2.900 2.213 2.172 2.259 . 0 0 "[ . 1 ]" 1
68 1 26 LYS HA 1 27 CYS H 3.500 2.700 4.300 2.536 2.406 2.662 0.294 10 0 "[ . 1 ]" 1
69 1 27 CYS HA 1 28 ILE H 2.500 2.100 2.900 2.344 2.282 2.403 . 0 0 "[ . 1 ]" 1
70 1 28 ILE HA 1 29 TYR H 2.900 2.400 3.400 3.550 3.537 3.556 0.156 12 0 "[ . 1 ]" 1
71 1 29 TYR HA 1 30 ASN H 2.500 2.100 2.900 2.501 2.301 2.898 . 0 0 "[ . 1 ]" 1
72 1 30 ASN HA 1 31 THR H 2.500 2.100 2.900 2.643 2.503 2.746 . 0 0 "[ . 1 ]" 1
73 1 31 THR HA 1 32 ALA H 2.500 2.100 2.900 2.323 2.239 2.395 . 0 0 "[ . 1 ]" 1
74 1 32 ALA HA 1 33 GLY H 2.700 2.300 3.100 2.718 2.451 2.913 . 0 0 "[ . 1 ]" 1
75 1 33 GLY HA3 1 34 PHE H 2.500 2.100 2.900 2.954 2.866 2.985 0.085 4 0 "[ . 1 ]" 1
76 1 33 GLY HA2 1 34 PHE H 2.500 2.100 2.900 2.302 2.256 2.380 . 0 0 "[ . 1 ]" 1
77 1 34 PHE HA 1 35 TYR H 4.200 3.600 5.000 3.547 3.528 3.559 0.072 9 0 "[ . 1 ]" 1
78 1 35 TYR HA 1 36 CYS H 3.400 2.900 3.900 2.936 2.843 3.088 0.057 10 0 "[ . 1 ]" 1
79 1 36 CYS HA 1 37 ASP H 2.900 2.500 3.300 2.802 2.589 2.999 . 0 0 "[ . 1 ]" 1
80 1 37 ASP HA 1 38 ARG H 3.400 2.900 3.900 3.252 3.052 3.512 . 0 0 "[ . 1 ]" 1
81 1 38 ARG HA 1 39 CYS H 2.500 2.100 2.900 2.648 2.580 2.729 . 0 0 "[ . 1 ]" 1
82 1 39 CYS HA 1 40 LYS H 2.500 2.100 2.900 2.287 2.242 2.324 . 0 0 "[ . 1 ]" 1
83 1 40 LYS HA 1 41 GLU H 2.500 2.100 2.900 2.276 2.206 2.349 . 0 0 "[ . 1 ]" 1
84 1 41 GLU HA 1 42 GLY H 2.500 2.100 2.900 2.215 2.198 2.235 . 0 0 "[ . 1 ]" 1
85 1 42 GLY QA 1 43 PHE H 3.400 2.900 4.900 2.740 2.685 2.783 0.215 5 0 "[ . 1 ]" 1
86 1 43 PHE HA 1 44 PHE H 2.500 2.100 2.900 2.091 2.077 2.106 0.023 7 0 "[ . 1 ]" 1
87 1 44 PHE HA 1 45 GLY H 2.500 2.100 2.900 2.631 2.536 2.914 0.014 13 0 "[ . 1 ]" 1
88 1 45 GLY HA3 1 46 ASN H 2.500 2.100 2.900 2.233 2.187 2.299 . 0 0 "[ . 1 ]" 1
89 1 45 GLY HA2 1 46 ASN H 2.500 2.100 2.900 3.005 2.937 3.047 0.147 9 0 "[ . 1 ]" 1
90 1 46 ASN HA 1 47 PRO HD3 2.500 2.100 2.900 2.150 2.047 2.258 0.053 10 0 "[ . 1 ]" 1
91 1 46 ASN HA 1 47 PRO HD2 2.500 2.100 2.900 2.118 2.047 2.235 0.053 3 0 "[ . 1 ]" 1
92 1 47 PRO HA 1 48 LEU H 3.400 2.900 3.900 3.391 3.310 3.533 . 0 0 "[ . 1 ]" 1
93 1 48 LEU HA 1 49 ALA H 3.400 2.900 3.900 2.869 2.820 2.891 0.080 14 0 "[ . 1 ]" 1
94 1 49 ALA HA 1 50 PRO QD 2.500 2.100 2.900 1.955 1.925 1.983 0.175 11 0 "[ . 1 ]" 1
95 1 51 ASN HA 1 52 PRO HD3 2.500 2.100 2.900 2.030 2.016 2.070 0.084 1 0 "[ . 1 ]" 1
96 1 51 ASN HA 1 52 PRO HD2 2.500 2.100 2.900 2.268 2.200 2.322 . 0 0 "[ . 1 ]" 1
97 1 52 PRO HA 1 53 ALA H 4.200 3.600 5.000 3.478 3.384 3.511 0.216 14 0 "[ . 1 ]" 1
98 1 53 ALA HA 1 54 ASP H 3.400 2.900 3.900 3.403 3.181 3.492 . 0 0 "[ . 1 ]" 1
99 1 54 ASP HA 1 55 LYS H 3.400 2.900 3.900 3.102 2.861 3.432 0.039 14 0 "[ . 1 ]" 1
100 1 55 LYS HA 1 56 CYS H 3.400 2.900 3.900 3.195 2.891 3.463 0.009 14 0 "[ . 1 ]" 1
101 1 56 CYS HA 1 57 LYS H 2.500 2.100 2.900 2.325 2.216 2.598 . 0 0 "[ . 1 ]" 1
102 1 57 LYS HA 1 58 ALA H 2.500 2.100 2.900 2.584 2.327 2.902 0.002 6 0 "[ . 1 ]" 1
103 1 9 ILE HB 1 10 ASP H 2.500 2.100 2.900 2.665 2.263 2.920 0.020 7 0 "[ . 1 ]" 1
104 1 11 PRO QB 1 12 ASN H 2.500 2.100 3.900 3.501 3.020 3.644 . 0 0 "[ . 1 ]" 1
105 1 13 ALA MB 1 14 VAL H 2.500 2.100 3.900 2.295 1.950 2.641 0.150 7 0 "[ . 1 ]" 1
106 1 14 VAL HB 1 15 GLY H 4.200 3.600 5.000 4.030 3.560 4.516 0.040 14 0 "[ . 1 ]" 1
107 1 18 ASN HB3 1 19 ARG H 4.200 3.600 5.000 3.559 3.481 3.684 0.119 14 0 "[ . 1 ]" 1
108 1 18 ASN HB2 1 19 ARG H 4.200 3.600 5.000 3.940 3.726 4.533 . 0 0 "[ . 1 ]" 1
109 1 20 LEU HB3 1 21 THR H 4.200 3.600 5.000 4.027 3.490 4.141 0.110 13 0 "[ . 1 ]" 1
110 1 20 LEU HB2 1 21 THR H 4.200 3.600 5.000 3.627 3.488 3.796 0.112 13 0 "[ . 1 ]" 1
111 1 23 GLU QB 1 24 CYS H 4.200 3.600 6.000 2.990 2.800 3.273 0.800 6 12 "[*-***+ ****** ]" 1
112 1 24 CYS HB3 1 25 LEU H 4.200 3.600 5.000 3.716 3.555 3.911 0.045 9 0 "[ . 1 ]" 1
113 1 27 CYS HB3 1 28 ILE H 3.400 2.900 3.900 2.870 2.788 3.006 0.112 13 0 "[ . 1 ]" 1
114 1 27 CYS HB2 1 28 ILE H 4.200 3.600 5.000 3.864 3.610 4.091 . 0 0 "[ . 1 ]" 1
115 1 28 ILE HB 1 29 TYR H 2.300 . 2.400 2.559 2.486 2.636 0.236 8 0 "[ . 1 ]" 1
116 1 31 THR HB 1 32 ALA H 2.500 2.100 2.900 2.820 2.646 2.949 0.049 14 0 "[ . 1 ]" 1
117 1 32 ALA MB 1 33 GLY H 2.500 2.100 3.900 2.062 1.847 2.383 0.253 5 0 "[ . 1 ]" 1
118 1 34 PHE HB3 1 35 TYR H 3.400 2.900 3.900 2.900 2.867 3.031 0.033 5 0 "[ . 1 ]" 1
119 1 34 PHE HB2 1 35 TYR H 4.200 3.600 5.000 3.879 3.586 4.101 0.014 12 0 "[ . 1 ]" 1
120 1 38 ARG HB3 1 39 CYS H 2.500 2.100 4.100 2.309 1.998 2.636 0.102 13 0 "[ . 1 ]" 1
121 1 38 ARG HB2 1 39 CYS H 3.400 2.900 5.000 3.632 3.417 3.789 . 0 0 "[ . 1 ]" 1
122 1 39 CYS HB3 1 40 LYS H 4.200 3.600 5.000 3.374 3.312 3.460 0.288 13 0 "[ . 1 ]" 1
123 1 39 CYS HB2 1 40 LYS H 4.200 3.600 5.000 4.279 3.912 4.420 . 0 0 "[ . 1 ]" 1
124 1 40 LYS HB3 1 41 GLU H 2.500 2.100 4.100 4.024 2.871 4.156 0.056 14 0 "[ . 1 ]" 1
125 1 40 LYS HB2 1 41 GLU H 3.400 2.900 5.000 3.774 2.912 4.043 . 0 0 "[ . 1 ]" 1
126 1 41 GLU HB3 1 42 GLY H 3.400 2.900 5.000 4.021 3.468 4.346 . 0 0 "[ . 1 ]" 1
127 1 41 GLU HB2 1 42 GLY H 3.400 2.900 5.000 4.036 3.191 4.536 . 0 0 "[ . 1 ]" 1
128 1 43 PHE HB3 1 44 PHE H 2.500 2.100 2.900 3.204 3.162 3.241 0.341 11 0 "[ . 1 ]" 1
129 1 43 PHE HB2 1 44 PHE H 3.400 2.900 3.900 3.898 3.822 3.952 0.052 1 0 "[ . 1 ]" 1
130 1 44 PHE HB3 1 45 GLY H 2.500 2.100 2.900 2.499 2.251 2.717 . 0 0 "[ . 1 ]" 1
131 1 44 PHE HB2 1 45 GLY H 2.500 2.100 2.900 2.845 2.269 2.928 0.028 4 0 "[ . 1 ]" 1
132 1 50 PRO QB 1 51 ASN H 3.400 2.900 4.900 3.336 3.206 3.513 . 0 0 "[ . 1 ]" 1
133 1 52 PRO QB 1 53 ALA H 4.200 3.600 6.000 3.504 3.423 3.744 0.177 3 0 "[ . 1 ]" 1
134 1 53 ALA MB 1 54 ASP H 3.400 2.900 4.900 3.062 2.803 3.449 0.097 11 0 "[ . 1 ]" 1
135 1 55 LYS HB3 1 56 CYS H 2.500 2.100 4.100 2.018 1.935 2.135 0.165 5 0 "[ . 1 ]" 1
136 1 55 LYS HB2 1 56 CYS H 2.500 2.100 4.100 2.971 2.152 3.434 . 0 0 "[ . 1 ]" 1
137 1 9 ILE MD 1 10 ASP H 4.200 3.600 6.000 3.526 2.906 3.980 0.694 8 1 "[ . + 1 ]" 1
138 1 14 VAL QG 1 15 GLY H 2.500 2.100 6.900 2.437 1.824 3.443 0.276 9 0 "[ . 1 ]" 1
139 1 23 GLU HG3 1 24 CYS H 2.500 2.100 4.100 2.802 2.174 3.632 . 0 0 "[ . 1 ]" 1
140 1 23 GLU HG2 1 24 CYS H 4.200 3.900 5.800 4.001 3.818 4.665 0.082 11 0 "[ . 1 ]" 1
141 1 28 ILE QG 1 29 TYR H 3.600 3.000 5.400 2.335 2.109 3.133 0.891 9 11 "[** *-***+* * *]" 1
142 1 28 ILE MG 1 29 TYR H 3.600 3.000 5.400 3.930 3.886 3.971 . 0 0 "[ . 1 ]" 1
143 1 28 ILE MD 1 29 TYR H 2.500 2.100 3.900 2.794 1.724 3.184 0.376 13 0 "[ . 1 ]" 1
144 1 48 LEU QD 1 49 ALA H 4.200 3.600 9.000 4.074 3.640 4.598 . 0 0 "[ . 1 ]" 1
145 1 43 PHE H 1 43 PHE QD 3.400 2.900 5.900 2.591 1.931 3.424 0.969 11 6 "[ *. *-*1+* ]" 1
146 1 50 PRO QG 1 51 ASN H 3.400 2.900 4.900 2.795 2.589 3.107 0.311 14 0 "[ . 1 ]" 1
147 1 50 PRO QD 1 51 ASN H 3.400 2.900 4.900 2.348 2.285 2.435 0.615 1 11 "[+ **** ****-*]" 1
148 1 52 PRO QG 1 53 ALA H 4.200 3.600 6.000 3.077 2.945 3.491 0.655 3 10 "[**+*-*** 1** ]" 1
149 1 13 ALA MB 1 14 VAL HA 4.200 3.600 6.000 4.066 3.969 4.175 . 0 0 "[ . 1 ]" 1
150 1 13 ALA HA 1 14 VAL QG 4.200 3.600 6.000 3.398 3.141 3.683 0.459 13 0 "[ . 1 ]" 1
151 1 14 VAL QG 1 15 GLY QA 4.200 3.900 10.000 3.153 2.729 3.512 1.171 9 11 "[* **-* *+* ***]" 1
152 1 46 ASN HA 1 47 PRO QB 4.200 3.600 6.000 4.640 4.604 4.672 . 0 0 "[ . 1 ]" 1
153 1 46 ASN HA 1 47 PRO QG 4.200 3.600 6.000 3.832 3.810 3.850 . 0 0 "[ . 1 ]" 1
154 1 51 ASN HA 1 52 PRO QG 4.200 3.600 6.000 3.844 3.826 3.863 . 0 0 "[ . 1 ]" 1
155 1 51 ASN HA 1 52 PRO QB 4.200 3.600 6.000 4.583 4.572 4.601 . 0 0 "[ . 1 ]" 1
156 1 57 LYS HA 1 58 ALA MB 4.200 3.600 6.000 4.222 4.121 4.504 . 0 0 "[ . 1 ]" 1
157 1 1 ARG QG 1 2 PRO QD 3.400 2.900 7.900 3.456 3.093 4.175 . 0 0 "[ . 1 ]" 1
158 1 28 ILE MG 1 29 TYR QD 3.400 2.900 7.900 4.714 3.874 5.173 . 0 0 "[ . 1 ]" 1
159 1 28 ILE MG 1 29 TYR QE 2.500 2.100 6.900 4.629 3.612 5.338 . 0 0 "[ . 1 ]" 1
160 1 28 ILE MD 1 29 TYR QD 4.200 3.600 9.000 2.990 2.207 3.470 1.393 3 9 "[ *+*. -**1*** ]" 1
161 1 28 ILE MD 1 29 TYR QE 4.200 3.600 9.000 2.558 2.084 2.957 1.516 12 14 [**********-+**] 1
162 1 34 PHE QD 1 35 TYR QD 4.200 3.600 9.000 3.376 2.187 4.151 1.413 14 5 "[*-* . 1 * +]" 1
163 1 34 PHE QD 1 35 TYR QE 3.400 2.900 7.900 2.681 1.850 4.133 1.050 12 5 "[ * . * 1 +*-]" 1
164 1 20 LEU QB 1 21 THR HG1 3.400 2.900 5.900 3.761 3.455 4.028 . 0 0 "[ . 1 ]" 1
165 1 49 ALA MB 1 50 PRO QD 3.400 2.900 6.000 2.118 1.891 2.308 1.009 2 14 [*+**********-*] 1
166 1 44 PHE H 1 44 PHE QD 2.500 2.100 4.900 2.755 2.068 3.199 0.032 5 0 "[ . 1 ]" 1
167 1 44 PHE HA 1 44 PHE QD 3.400 2.900 5.900 2.800 2.317 3.222 0.583 9 1 "[ . +1 ]" 1
168 1 44 PHE HB3 1 44 PHE QD 2.500 2.100 4.900 2.535 2.364 2.732 . 0 0 "[ . 1 ]" 1
169 1 44 PHE HB2 1 44 PHE QD 2.500 2.100 4.900 2.355 2.304 2.479 . 0 0 "[ . 1 ]" 1
170 1 43 PHE HB3 1 43 PHE QD 2.500 2.100 4.900 2.443 2.307 2.775 . 0 0 "[ . 1 ]" 1
171 1 43 PHE HB2 1 43 PHE QD 2.500 2.100 4.900 2.452 2.302 2.626 . 0 0 "[ . 1 ]" 1
172 1 43 PHE HB3 1 43 PHE QE 4.200 3.600 7.000 4.459 4.420 4.540 . 0 0 "[ . 1 ]" 1
173 1 43 PHE HB2 1 43 PHE QE 4.200 3.600 7.000 4.459 4.418 4.504 . 0 0 "[ . 1 ]" 1
174 1 29 TYR HA 1 29 TYR QD 2.500 2.100 4.900 2.189 1.897 2.709 0.203 10 0 "[ . 1 ]" 1
175 1 29 TYR H 1 29 TYR QD 2.500 2.100 4.900 2.807 2.242 3.143 . 0 0 "[ . 1 ]" 1
176 1 29 TYR HB3 1 29 TYR QD 2.500 2.100 4.900 2.667 2.465 2.785 . 0 0 "[ . 1 ]" 1
177 1 29 TYR HB2 1 29 TYR QD 2.500 2.100 4.900 2.359 2.279 2.587 . 0 0 "[ . 1 ]" 1
178 1 29 TYR H 1 29 TYR QE 4.200 3.600 7.000 4.244 3.988 4.514 . 0 0 "[ . 1 ]" 1
179 1 29 TYR HB2 1 29 TYR QE 4.200 3.600 7.000 4.430 4.398 4.491 . 0 0 "[ . 1 ]" 1
180 1 35 TYR HB3 1 35 TYR QD 2.500 2.100 2.900 2.500 2.307 2.726 . 0 0 "[ . 1 ]" 1
181 1 35 TYR HB2 1 35 TYR QD 2.500 2.100 2.900 2.406 2.303 2.712 . 0 0 "[ . 1 ]" 1
182 1 35 TYR H 1 35 TYR QD 2.500 2.100 4.900 3.012 2.200 3.719 . 0 0 "[ . 1 ]" 1
183 1 34 PHE H 1 34 PHE QD 2.500 2.100 4.900 4.067 3.632 4.188 . 0 0 "[ . 1 ]" 1
184 1 34 PHE HA 1 34 PHE QD 3.400 2.900 5.900 2.207 1.786 3.089 1.114 11 10 "[ * *******+ - ]" 1
185 1 34 PHE HB3 1 34 PHE QD 2.500 2.100 4.900 2.472 2.318 2.769 . 0 0 "[ . 1 ]" 1
186 1 34 PHE HB2 1 34 PHE QD 2.500 2.100 4.900 2.614 2.320 2.796 . 0 0 "[ . 1 ]" 1
187 1 18 ASN HB3 1 18 ASN QD 3.400 2.900 7.000 2.635 2.218 3.362 0.682 7 6 "[ *-* + 1* *]" 1
188 1 18 ASN HB2 1 18 ASN QD 2.500 2.100 6.100 2.840 2.260 3.337 . 0 0 "[ . 1 ]" 1
189 1 30 ASN HB3 1 30 ASN QD 3.400 2.900 5.900 2.827 2.286 3.400 0.614 8 2 "[ . +-1 ]" 1
190 1 30 ASN HB2 1 30 ASN QD 3.400 2.900 5.900 2.722 2.244 3.392 0.656 4 5 "[ *+.-* 1 * ]" 1
191 1 46 ASN HB3 1 46 ASN QD 2.500 2.100 6.100 2.751 2.220 3.316 . 0 0 "[ . 1 ]" 1
192 1 46 ASN HB2 1 46 ASN QD 2.500 2.100 6.100 2.750 2.223 3.396 . 0 0 "[ . 1 ]" 1
193 1 51 ASN HB2 1 51 ASN QD 2.500 2.100 4.900 2.569 2.241 3.337 . 0 0 "[ . 1 ]" 1
194 1 51 ASN HB3 1 51 ASN QD 3.400 2.900 5.900 3.168 2.321 3.401 0.579 6 1 "[ .+ 1 ]" 1
195 1 12 ASN HB3 1 12 ASN QD 3.400 2.900 5.900 2.591 2.242 2.922 0.658 5 3 "[ + * -]" 1
196 1 9 ILE HA 1 28 ILE H 3.500 3.100 3.900 3.357 3.084 3.579 0.016 1 0 "[ . 1 ]" 1
197 1 17 CYS HA 1 25 LEU H 2.500 2.100 2.900 2.306 2.006 2.890 0.094 5 0 "[ . 1 ]" 1
198 1 18 ASN H 1 24 CYS HA 4.200 3.600 5.000 4.318 3.598 4.675 0.002 6 0 "[ . 1 ]" 1
199 1 28 ILE HA 1 30 ASN H 4.200 3.600 5.000 4.286 3.763 4.487 . 0 0 "[ . 1 ]" 1
200 1 31 THR HA 1 40 LYS H 2.500 2.100 2.900 2.454 2.106 2.802 . 0 0 "[ . 1 ]" 1
201 1 41 GLU HA 1 43 PHE H 4.200 3.600 5.000 3.549 3.534 3.573 0.066 13 0 "[ . 1 ]" 1
202 1 32 ALA H 1 39 CYS HA 2.500 2.100 2.900 2.947 2.781 3.061 0.161 13 0 "[ . 1 ]" 1
203 1 49 ALA HA 1 51 ASN H 3.400 2.900 3.900 3.952 3.903 4.007 0.107 14 0 "[ . 1 ]" 1
204 1 51 ASN HA 1 53 ALA H 4.200 3.600 5.000 3.730 3.638 3.791 . 0 0 "[ . 1 ]" 1
205 1 46 ASN H 1 56 CYS HA 3.500 3.100 3.900 3.397 3.078 3.901 0.022 1 0 "[ . 1 ]" 1
206 1 9 ILE HA 1 27 CYS HA 3.400 2.900 3.900 3.494 3.261 3.738 . 0 0 "[ . 1 ]" 1
207 1 17 CYS HA 1 24 CYS HA 2.500 2.100 2.900 2.676 2.185 2.961 0.061 14 0 "[ . 1 ]" 1
208 1 31 THR HA 1 39 CYS HA 2.500 2.100 2.900 2.051 1.961 2.113 0.139 13 0 "[ . 1 ]" 1
209 1 43 PHE HA 1 58 ALA HA 2.500 2.100 2.900 2.571 2.113 2.889 . 0 0 "[ . 1 ]" 1
210 1 45 GLY HA3 1 56 CYS HA 2.500 2.100 2.900 2.376 2.062 2.898 0.038 6 0 "[ . 1 ]" 1
211 1 45 GLY HA2 1 56 CYS HA 4.200 3.600 5.000 4.046 3.743 4.585 . 0 0 "[ . 1 ]" 1
212 1 47 PRO HA 1 55 LYS HA 3.400 2.900 3.900 3.434 2.880 3.955 0.055 12 0 "[ . 1 ]" 1
213 1 32 ALA H 1 38 ARG H 2.500 2.100 2.900 2.935 2.836 3.063 0.163 13 0 "[ . 1 ]" 1
214 1 34 PHE H 1 36 CYS H 4.200 3.600 5.000 4.381 4.065 4.580 . 0 0 "[ . 1 ]" 1
215 1 35 TYR H 1 37 ASP H 3.400 2.900 3.900 3.182 2.886 3.579 0.014 4 0 "[ . 1 ]" 1
216 1 42 GLY H 1 44 PHE H 4.200 3.600 5.000 5.306 5.268 5.333 0.333 10 0 "[ . 1 ]" 1
217 1 44 PHE H 1 57 LYS H 3.400 2.900 3.900 3.641 2.861 3.994 0.094 10 0 "[ . 1 ]" 1
218 1 10 ASP H 1 28 ILE QG 2.500 2.100 3.900 3.195 3.065 3.531 . 0 0 "[ . 1 ]" 1
219 1 10 ASP H 1 28 ILE MG 2.500 2.100 3.900 2.847 2.599 3.282 . 0 0 "[ . 1 ]" 1
220 1 18 ASN H 1 25 LEU QB 3.400 2.900 4.900 3.015 2.470 3.933 0.430 11 0 "[ . 1 ]" 1
221 1 18 ASN H 1 25 LEU HG 4.200 3.600 5.000 4.130 3.511 5.154 0.154 2 0 "[ . 1 ]" 1
222 1 18 ASN H 1 25 LEU QD 4.200 3.600 9.000 3.782 2.733 4.491 0.867 8 2 "[ . -+ 1 ]" 1
223 1 24 CYS HB3 1 36 CYS H 4.200 3.600 5.000 4.748 3.720 5.062 0.062 7 0 "[ . 1 ]" 1
224 1 43 PHE QD 1 58 ALA H 3.400 2.900 5.900 2.907 2.309 3.690 0.591 8 2 "[ . + 1 - ]" 1
225 1 49 ALA MB 1 51 ASN H 3.400 2.900 4.900 2.446 2.217 2.676 0.683 8 5 "[ -* . +*1 * ]" 1
226 1 8 ASN HA 1 28 ILE MG 4.200 3.600 6.000 5.043 4.901 5.116 . 0 0 "[ . 1 ]" 1
227 1 8 ASN HA 1 29 TYR QD 2.500 2.100 4.900 3.031 1.938 4.372 0.162 4 0 "[ . 1 ]" 1
228 1 8 ASN HA 1 29 TYR QE 2.500 2.100 4.900 3.549 2.558 4.679 . 0 0 "[ . 1 ]" 1
229 1 9 ILE HA 1 28 ILE HB 4.200 3.600 5.000 4.717 4.347 4.816 . 0 0 "[ . 1 ]" 1
230 1 9 ILE HA 1 28 ILE QG 2.500 2.100 3.900 1.795 1.707 1.873 0.393 13 0 "[ . 1 ]" 1
231 1 9 ILE HA 1 28 ILE MG 2.500 2.100 3.900 2.963 2.756 3.093 . 0 0 "[ . 1 ]" 1
232 1 9 ILE HA 1 28 ILE MD 2.500 2.100 3.900 3.129 2.949 3.352 . 0 0 "[ . 1 ]" 1
233 1 10 ASP HA 1 28 ILE MG 3.400 2.900 4.900 3.601 3.297 3.965 . 0 0 "[ . 1 ]" 1
234 1 9 ILE QG 1 10 ASP HA 4.200 3.600 6.000 4.276 3.550 4.452 0.050 13 0 "[ . 1 ]" 1
235 1 16 ASN HA 1 26 LYS HB3 3.400 2.900 5.000 3.470 2.748 4.588 0.152 9 0 "[ . 1 ]" 1
236 1 16 ASN HA 1 26 LYS HB2 3.400 2.900 5.000 2.832 2.744 2.902 0.156 13 0 "[ . 1 ]" 1
237 1 16 ASN HA 1 26 LYS HG3 3.400 2.900 5.000 4.293 2.878 5.186 0.186 13 0 "[ . 1 ]" 1
238 1 16 ASN HA 1 26 LYS HG2 3.400 2.900 5.000 4.691 3.178 5.175 0.175 4 0 "[ . 1 ]" 1
239 1 16 ASN HA 1 26 LYS QD 3.400 2.900 4.900 3.385 2.259 4.482 0.641 14 1 "[ . 1 +]" 1
240 1 17 CYS HA 1 25 LEU HB3 2.500 2.100 4.100 3.864 2.686 4.534 0.434 10 0 "[ . 1 ]" 1
241 1 17 CYS HA 1 25 LEU HB2 4.200 3.600 5.800 3.701 3.127 5.380 0.473 13 0 "[ . 1 ]" 1
242 1 17 CYS HA 1 25 LEU HG 4.200 3.600 5.000 4.898 4.076 5.298 0.298 11 0 "[ . 1 ]" 1
243 1 17 CYS HA 1 25 LEU QD 3.400 2.900 7.900 4.021 1.794 4.801 1.106 7 2 "[ . +- 1 ]" 1
244 1 18 ASN HA 1 25 LEU HG 3.400 2.900 3.900 3.216 2.829 4.031 0.131 14 0 "[ . 1 ]" 1
245 1 18 ASN HA 1 25 LEU QD 4.200 3.600 9.000 2.770 1.737 3.875 1.863 14 11 "[***** ** -** +]" 1
246 1 21 THR HA 1 34 PHE QE 4.200 3.600 7.000 6.038 4.977 6.519 . 0 0 "[ . 1 ]" 1
247 1 17 CYS QB 1 24 CYS HA 3.400 2.900 4.900 3.938 3.449 4.385 . 0 0 "[ . 1 ]" 1
248 1 9 ILE QG 1 27 CYS HA 3.400 2.900 5.900 5.334 5.202 5.412 . 0 0 "[ . 1 ]" 1
249 1 27 CYS HB3 1 32 ALA HA 4.200 3.600 5.000 4.838 4.506 5.047 0.047 6 0 "[ . 1 ]" 1
250 1 27 CYS HB2 1 32 ALA HA 4.200 3.600 5.000 4.074 3.582 4.628 0.018 4 0 "[ . 1 ]" 1
251 1 37 ASP HA 1 48 LEU QD 3.400 2.900 7.900 3.040 1.995 4.260 0.905 4 4 "[- +. 1 ** ]" 1
252 1 37 ASP HA 1 47 PRO HB3 4.200 3.900 5.800 5.297 5.073 5.487 . 0 0 "[ . 1 ]" 1
253 1 37 ASP HA 1 47 PRO HB2 4.200 3.900 5.800 3.857 3.827 3.903 0.073 1 0 "[ . 1 ]" 1
254 1 37 ASP HA 1 47 PRO QD 3.400 2.900 5.900 5.235 5.182 5.301 . 0 0 "[ . 1 ]" 1
255 1 38 ARG HA 1 47 PRO HB3 3.400 2.900 5.000 4.505 3.920 4.949 . 0 0 "[ . 1 ]" 1
256 1 38 ARG HA 1 47 PRO HB2 3.400 2.900 5.000 4.586 3.900 4.976 . 0 0 "[ . 1 ]" 1
257 1 31 THR HA 1 39 CYS HB3 4.200 3.600 5.000 4.417 4.061 4.753 . 0 0 "[ . 1 ]" 1
258 1 31 THR HA 1 39 CYS HB2 4.200 3.600 5.000 5.044 4.978 5.073 0.073 3 0 "[ . 1 ]" 1
259 1 31 THR HB 1 39 CYS HA 3.400 2.900 3.900 3.831 3.333 3.992 0.092 13 0 "[ . 1 ]" 1
260 1 31 THR HG1 1 39 CYS HA 3.400 2.900 4.900 3.059 2.346 3.797 0.554 5 1 "[ + 1 ]" 1
261 1 32 ALA MB 1 40 LYS HA 2.500 2.100 3.900 2.637 2.303 3.014 . 0 0 "[ . 1 ]" 1
262 1 43 PHE HA 1 58 ALA MB 4.200 3.600 6.000 3.826 3.038 4.430 0.562 11 1 "[ . 1+ ]" 1
263 1 52 PRO HA 1 55 LYS QB 3.400 2.900 4.900 2.873 2.035 4.560 0.865 10 6 "[* -** + * ]" 1
264 1 52 PRO HA 1 55 LYS QG 4.200 3.600 6.000 3.577 2.669 4.390 0.931 3 5 "[ + . *-1 * *]" 1
265 1 52 PRO HA 1 55 LYS QD 3.400 2.900 4.900 2.825 2.005 4.415 0.895 12 7 "[ * . ** -*+ *]" 1
266 1 52 PRO HA 1 55 LYS QE 3.400 2.900 4.900 3.003 2.080 4.237 0.820 3 2 "[ + . - 1 ]" 1
267 1 49 ALA MB 1 55 LYS HA 3.400 2.900 4.900 2.991 2.389 3.924 0.511 2 1 "[ + . 1 ]" 1
268 1 43 PHE QD 1 57 LYS HA 2.500 2.100 4.900 3.003 2.521 4.183 . 0 0 "[ . 1 ]" 1
269 1 43 PHE QE 1 57 LYS HA 3.400 2.900 5.900 4.918 4.507 5.551 . 0 0 "[ . 1 ]" 1
270 1 43 PHE QE 1 58 ALA HA 4.200 3.600 7.000 4.998 4.194 5.811 . 0 0 "[ . 1 ]" 1
271 1 43 PHE QD 1 58 ALA HA 2.500 2.100 4.900 3.291 2.744 4.079 . 0 0 "[ . 1 ]" 1
272 1 6 ASN HB3 1 48 LEU QD 3.400 2.900 7.900 5.166 3.840 5.893 . 0 0 "[ . 1 ]" 1
273 1 6 ASN HB2 1 48 LEU QD 3.400 2.900 7.900 5.277 4.487 5.837 . 0 0 "[ . 1 ]" 1
274 1 10 ASP HB3 1 28 ILE MG 3.400 2.900 6.000 3.710 3.395 4.049 . 0 0 "[ . 1 ]" 1
275 1 10 ASP HB2 1 28 ILE MG 3.400 2.900 6.000 2.800 2.266 3.898 0.634 7 4 "[ - *. + * ]" 1
276 1 10 ASP HB3 1 13 ALA MB 2.500 2.100 5.100 3.706 3.133 4.072 . 0 0 "[ . 1 ]" 1
277 1 10 ASP HB2 1 13 ALA MB 2.500 2.100 5.100 3.450 2.198 3.863 . 0 0 "[ . 1 ]" 1
278 1 9 ILE MG 1 16 ASN QB 4.200 3.600 6.000 2.908 2.522 3.402 1.078 7 10 "[ *- **+ **** *]" 1
279 1 9 ILE MD 1 16 ASN QB 3.400 2.900 4.900 2.989 1.965 3.466 0.935 11 1 "[ . 1+ ]" 1
280 1 13 ALA MB 1 16 ASN QD 4.200 3.600 7.000 2.615 2.104 4.830 1.496 7 13 "[***-**+* *****]" 1
281 1 18 ASN HB3 1 23 GLU QB 4.200 3.600 6.000 5.208 4.736 5.601 . 0 0 "[ . 1 ]" 1
282 1 18 ASN HB2 1 23 GLU QB 4.200 3.600 6.000 4.341 3.850 5.499 . 0 0 "[ . 1 ]" 1
283 1 18 ASN HB3 1 25 LEU MD1 3.400 2.900 4.900 3.807 3.555 3.975 . 0 0 "[ . 1 ]" 1
284 1 18 ASN HB3 1 25 LEU MD2 3.400 2.900 4.900 3.553 2.049 4.206 0.851 14 3 "[ *- . 1 +]" 1
285 1 18 ASN HB2 1 25 LEU MD1 4.200 3.600 6.000 4.777 3.315 5.040 0.285 6 0 "[ . 1 ]" 1
286 1 18 ASN HB2 1 25 LEU MD2 4.200 3.600 6.000 4.533 3.285 5.110 0.315 3 0 "[ . 1 ]" 1
287 1 21 THR HB 1 34 PHE QE 3.400 2.900 5.900 3.998 3.104 4.747 . 0 0 "[ . 1 ]" 1
288 1 21 THR HB 1 34 PHE HZ 3.400 2.900 3.900 3.312 2.897 3.945 0.045 6 0 "[ . 1 ]" 1
289 1 8 ASN HB3 1 29 TYR QD 3.400 2.900 5.900 3.322 2.592 4.457 0.308 8 0 "[ . 1 ]" 1
290 1 8 ASN HB3 1 29 TYR QE 3.400 2.900 5.900 4.965 4.492 5.602 . 0 0 "[ . 1 ]" 1
291 1 29 TYR QD 1 31 THR HG1 4.200 3.900 11.000 3.808 3.336 4.241 0.564 8 1 "[ . + 1 ]" 1
292 1 29 TYR QB 1 55 LYS QB 4.200 3.600 7.000 3.414 2.873 4.327 0.727 2 3 "[ + . - 1 *]" 1
293 1 29 TYR QB 1 55 LYS QG 4.200 3.600 7.000 3.252 2.446 4.687 1.154 1 8 "[+ *.** -** * ]" 1
294 1 29 TYR QB 1 55 LYS QD 3.400 2.900 5.900 2.827 1.984 4.446 0.916 9 7 "[ * - * +1** *]" 1
295 1 29 TYR QB 1 52 PRO QB 4.200 3.600 7.000 4.788 4.361 5.143 . 0 0 "[ . 1 ]" 1
296 1 29 TYR QD 1 52 PRO QB 3.400 2.900 6.900 4.216 3.885 4.492 . 0 0 "[ . 1 ]" 1
297 1 29 TYR QD 1 52 PRO HG3 3.400 2.900 7.000 6.351 5.835 6.541 . 0 0 "[ . 1 ]" 1
298 1 29 TYR QD 1 52 PRO HG2 4.200 3.900 7.800 6.876 6.227 7.181 . 0 0 "[ . 1 ]" 1
299 1 29 TYR QE 1 52 PRO QB 3.400 2.900 6.900 3.755 2.658 4.662 0.242 2 0 "[ . 1 ]" 1
300 1 29 TYR QE 1 52 PRO HG3 3.400 2.900 7.000 5.263 4.864 5.729 . 0 0 "[ . 1 ]" 1
301 1 29 TYR QE 1 52 PRO HG2 4.200 3.900 7.800 6.118 4.876 6.951 . 0 0 "[ . 1 ]" 1
302 1 29 TYR QD 1 55 LYS QG 3.400 2.900 6.900 4.220 2.863 5.045 0.037 10 0 "[ . 1 ]" 1
303 1 29 TYR QD 1 55 LYS QD 3.400 2.900 6.900 3.284 2.154 5.128 0.746 7 3 "[ * + 1- ]" 1
304 1 29 TYR QE 1 55 LYS QG 4.200 3.600 8.000 5.626 4.738 6.101 . 0 0 "[ . 1 ]" 1
305 1 29 TYR QD 1 55 LYS QE . 3.900 7.000 3.139 1.991 4.743 1.909 10 8 "[ ** *** +*- ]" 1
306 1 23 GLU QB 1 34 PHE QD 3.400 2.900 6.900 3.840 2.660 5.001 0.240 3 0 "[ . 1 ]" 1
307 1 23 GLU QB 1 34 PHE QE 3.400 2.900 6.900 2.781 2.004 3.456 0.896 3 5 "[ +** 1 - *]" 1
308 1 23 GLU QB 1 34 PHE HZ 3.400 2.900 4.900 3.120 2.659 4.269 0.241 4 0 "[ . 1 ]" 1
309 1 23 GLU QG 1 34 PHE QD 4.200 3.600 8.000 3.943 2.849 5.981 0.751 14 2 "[ . 1 -+]" 1
310 1 23 GLU QG 1 34 PHE QE 4.200 3.600 8.000 3.338 1.956 4.955 1.644 14 5 "[ * . * * -+]" 1
311 1 23 GLU QG 1 34 PHE HZ 4.200 3.600 6.000 4.138 2.866 5.522 0.734 10 1 "[ . + ]" 1
312 1 8 ASN HB3 1 36 CYS QB 2.500 2.100 3.900 3.337 3.191 3.499 . 0 0 "[ . 1 ]" 1
313 1 8 ASN HB2 1 36 CYS QB 2.500 2.100 3.900 2.256 1.792 3.085 0.308 7 0 "[ . 1 ]" 1
314 1 37 ASP QB 1 48 LEU QD 4.200 3.900 10.000 3.882 2.650 5.115 1.250 4 5 "[* +. *1 -*]" 1
315 1 43 PHE QE 1 58 ALA MB 4.200 3.600 8.000 3.530 2.368 4.288 1.232 12 2 "[ . - 1 + ]" 1
316 1 43 PHE QD 1 58 ALA MB 3.400 2.900 6.900 2.924 2.289 3.810 0.611 12 1 "[ . 1 + ]" 1
317 1 40 LYS QB 1 43 PHE QE 3.400 2.900 6.900 4.202 3.265 4.919 . 0 0 "[ . 1 ]" 1
318 1 40 LYS QG 1 43 PHE QE 3.400 2.900 6.900 3.605 3.029 4.180 . 0 0 "[ . 1 ]" 1
319 1 40 LYS QD 1 43 PHE QE 3.400 2.900 6.900 2.882 2.133 3.587 0.767 11 1 "[ . 1+ ]" 1
320 1 40 LYS QB 1 43 PHE QD 2.500 2.100 5.900 3.129 2.646 4.111 . 0 0 "[ . 1 ]" 1
321 1 40 LYS QG 1 43 PHE QD 2.500 2.100 5.900 2.987 2.181 3.663 . 0 0 "[ . 1 ]" 1
322 1 40 LYS QD 1 43 PHE QD 2.500 2.100 5.900 3.382 2.600 3.813 . 0 0 "[ . 1 ]" 1
323 1 46 ASN HB3 1 49 ALA MB 2.500 2.100 3.900 2.816 2.117 3.112 . 0 0 "[ . 1 ]" 1
324 1 46 ASN HB2 1 49 ALA MB 2.500 2.100 3.900 2.825 2.145 3.171 . 0 0 "[ . 1 ]" 1
325 1 31 THR MG 1 47 PRO QB 2.800 2.200 5.600 1.881 1.712 2.640 0.488 12 0 "[ . 1 ]" 1
326 1 31 THR MG 1 47 PRO QG 3.400 2.900 5.900 3.532 2.889 4.166 0.011 13 0 "[ . 1 ]" 1
327 1 37 ASP HB3 1 48 LEU QD 4.200 3.600 9.000 4.234 3.092 5.614 0.508 4 1 "[ +. 1 ]" 1
328 1 37 ASP HB2 1 48 LEU QD 4.200 3.600 9.000 4.645 2.882 6.037 0.718 4 1 "[ +. 1 ]" 1
329 1 49 ALA MB 1 54 ASP HB3 2.500 2.100 3.900 3.241 2.865 3.382 . 0 0 "[ . 1 ]" 1
330 1 49 ALA MB 1 54 ASP HB2 2.500 2.100 3.900 3.030 2.136 3.305 . 0 0 "[ . 1 ]" 1
331 1 30 ASN QB 1 56 CYS HB3 3.400 2.900 4.900 4.045 3.663 4.458 . 0 0 "[ . 1 ]" 1
332 1 30 ASN QB 1 56 CYS HB2 3.400 2.900 4.900 3.087 2.234 3.704 0.666 14 1 "[ . 1 +]" 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 19
_Distance_constraint_stats_list.Viol_count 133
_Distance_constraint_stats_list.Viol_total 133.648
_Distance_constraint_stats_list.Viol_max 0.157
_Distance_constraint_stats_list.Viol_rms 0.0412
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0359
_Distance_constraint_stats_list.Viol_average_violations_only 0.0718
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 ASN 1.422 0.157 3 0 "[ . 1 ]"
1 10 ASP 0.407 0.100 11 0 "[ . 1 ]"
1 16 ASN 1.461 0.126 6 0 "[ . 1 ]"
1 18 ASN 0.859 0.112 7 0 "[ . 1 ]"
1 23 GLU 0.859 0.112 7 0 "[ . 1 ]"
1 25 LEU 1.054 0.126 6 0 "[ . 1 ]"
1 28 ILE 1.422 0.157 3 0 "[ . 1 ]"
1 30 ASN 1.059 0.130 6 0 "[ . 1 ]"
1 32 ALA 0.979 0.092 9 0 "[ . 1 ]"
1 33 GLY 0.811 0.071 8 0 "[ . 1 ]"
1 36 CYS 0.811 0.071 8 0 "[ . 1 ]"
1 38 ARG 0.979 0.092 9 0 "[ . 1 ]"
1 40 LYS 1.059 0.130 6 0 "[ . 1 ]"
1 44 PHE 1.446 0.085 8 0 "[ . 1 ]"
1 46 ASN 1.509 0.138 10 0 "[ . 1 ]"
1 55 LYS 1.509 0.138 10 0 "[ . 1 ]"
1 57 LYS 1.446 0.085 8 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 10 ASP H 1 16 ASN OD1 1.900 . 2.200 2.192 2.100 2.300 0.100 11 0 "[ . 1 ]" 2
2 1 32 ALA H 1 38 ARG O 1.900 . 2.000 2.070 2.032 2.092 0.092 9 0 "[ . 1 ]" 2
3 1 32 ALA N 1 38 ARG O 2.900 2.400 3.200 2.956 2.871 3.025 . 0 0 "[ . 1 ]" 2
4 1 30 ASN O 1 40 LYS H 1.900 . 2.000 2.076 2.049 2.130 0.130 6 0 "[ . 1 ]" 2
5 1 30 ASN O 1 40 LYS N 2.900 2.400 3.200 3.035 2.985 3.075 . 0 0 "[ . 1 ]" 2
6 1 8 ASN O 1 28 ILE H 1.900 . 2.000 2.102 2.048 2.157 0.157 3 0 "[ . 1 ]" 2
7 1 8 ASN O 1 28 ILE N 2.900 2.400 3.200 2.889 2.764 2.987 . 0 0 "[ . 1 ]" 2
8 1 16 ASN O 1 25 LEU H 1.900 . 2.000 2.075 2.045 2.126 0.126 6 0 "[ . 1 ]" 2
9 1 16 ASN O 1 25 LEU N 2.900 2.400 3.200 2.969 2.770 3.077 . 0 0 "[ . 1 ]" 2
10 1 18 ASN H 1 23 GLU O 1.900 . 2.000 2.061 2.010 2.112 0.112 7 0 "[ . 1 ]" 2
11 1 18 ASN N 1 23 GLU O 2.900 2.400 3.200 2.874 2.773 2.955 . 0 0 "[ . 1 ]" 2
12 1 33 GLY O 1 36 CYS N 2.900 2.400 3.200 2.983 2.942 3.010 . 0 0 "[ . 1 ]" 2
13 1 33 GLY O 1 36 CYS H 1.900 . 2.000 2.058 2.045 2.071 0.071 8 0 "[ . 1 ]" 2
14 1 44 PHE O 1 57 LYS H 1.900 . 2.000 2.043 2.012 2.062 0.062 2 0 "[ . 1 ]" 2
15 1 44 PHE O 1 57 LYS N 2.900 2.400 3.200 2.638 2.470 2.862 . 0 0 "[ . 1 ]" 2
16 1 44 PHE H 1 57 LYS O 1.900 . 2.000 2.060 2.035 2.085 0.085 8 0 "[ . 1 ]" 2
17 1 44 PHE N 1 57 LYS O 2.900 2.400 3.200 2.788 2.725 2.907 . 0 0 "[ . 1 ]" 2
18 1 46 ASN H 1 55 LYS O 1.900 . 2.000 2.108 2.085 2.138 0.138 10 0 "[ . 1 ]" 2
19 1 46 ASN N 1 55 LYS O 2.900 2.400 3.200 2.942 2.861 2.997 . 0 0 "[ . 1 ]" 2
stop_
save_
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