NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
481168 |
1azj   |
4058 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1azj
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 270
_Distance_constraint_stats_list.Viol_count 1343
_Distance_constraint_stats_list.Viol_total 9758.668
_Distance_constraint_stats_list.Viol_max 5.539
_Distance_constraint_stats_list.Viol_rms 0.3708
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1116
_Distance_constraint_stats_list.Viol_average_violations_only 0.4037
_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 THR 4.002 0.230 12 0 "[ . 1 . ]"
1 2 GLN 18.705 0.944 16 11 "[****.* *1 * *-+ *]"
1 3 SER 21.866 0.708 15 11 "[*** *- **1* *+ * ]"
1 4 HIS 17.236 0.708 15 10 "[*** *- * 1* *+ * ]"
1 5 TYR 11.575 0.583 11 1 "[ . 1+ . ]"
1 6 GLY 6.551 0.775 16 3 "[ . -1 * .+ ]"
1 7 GLN 100.351 3.003 4 18 [***+*******-******]
1 8 CYS 9.808 0.645 12 2 "[ . 1 + * ]"
1 9 GLY 11.576 0.645 12 3 "[ . 1 + -* ]"
1 10 GLY 18.140 0.975 14 13 "[ ***.-***1***+* *]"
1 11 ILE 5.693 1.040 7 2 "[ .-+ 1 . ]"
1 12 GLY 1.760 0.303 1 0 "[ . 1 . ]"
1 13 TYR 28.959 1.183 15 11 "[ **.* *** *+**-]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 16 PRO 14.732 0.996 16 8 "[ **. ** **+ -]"
1 17 THR 22.725 1.183 15 12 "[ ***** *1* *+*-*]"
1 18 VAL 11.566 0.653 11 5 "[ *** 1+ . - ]"
1 19 CYS 15.457 0.944 16 10 "[****.* 1 * *-+ *]"
1 20 ALA 3.653 0.481 15 0 "[ . 1 . ]"
1 21 SER 5.558 0.650 16 2 "[ - . 1 .+ ]"
1 22 GLY 9.222 0.532 2 1 "[ + . 1 . ]"
1 23 THR 28.159 0.850 18 14 "[*- ** **** ***.**+]"
1 24 THR 20.007 0.778 3 10 "[* + * **1 -*** *]"
1 25 CYS 8.402 0.778 3 9 "[* + . **1 -*** *]"
1 26 GLN 10.004 0.497 11 0 "[ . 1 . ]"
1 27 VAL 18.284 1.061 11 6 "[ * . *1+ * -* ]"
1 28 LEU 97.800 2.921 4 18 [***+**-***********]
1 29 ASN 52.274 1.376 8 18 [*******+*******-**]
1 30 PRO 11.147 0.512 4 1 "[ +. 1 . ]"
1 31 ALA 7.529 1.349 16 4 "[ * -. * 1 .+ ]"
1 32 TYR 80.241 3.003 4 18 [***+**********-***]
1 33 SER 96.370 5.539 12 18 [***********+***-**]
1 34 GLN 78.313 2.921 4 18 [***+**-***********]
1 35 CYS 6.649 0.590 12 3 "[ . -1*+ . ]"
1 36 LEU 103.501 5.539 12 18 [***-*******+******]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 CYS H 1 9 GLY H 2.900 . 2.900 2.680 2.055 3.545 0.645 12 2 "[ . 1 + - ]" 1
2 1 12 GLY H 1 13 TYR H 3.500 2.300 3.500 2.623 2.168 2.866 0.132 7 0 "[ . 1 . ]" 1
3 1 17 THR H 1 18 VAL H 3.000 . 3.000 3.187 2.353 3.653 0.653 11 5 "[ *** 1+ . - ]" 1
4 1 22 GLY H 1 23 THR H 3.500 2.300 3.500 2.985 2.226 3.696 0.196 12 0 "[ . 1 . ]" 1
5 1 1 THR HA 1 2 GLN H 2.900 . 2.900 2.478 2.380 2.554 . 0 0 "[ . 1 . ]" 1
6 1 2 GLN HA 1 3 SER H 3.700 2.500 3.700 2.258 2.176 2.449 0.324 4 0 "[ . 1 . ]" 1
7 1 5 TYR HA 1 6 GLY H 3.200 2.100 3.200 3.200 2.542 3.534 0.334 14 0 "[ . 1 . ]" 1
8 1 6 GLY HA2 1 7 GLN H 3.300 2.200 3.300 2.352 2.167 4.075 0.775 16 1 "[ . 1 .+ ]" 1
9 1 6 GLY HA3 1 7 GLN H 3.400 2.300 3.400 3.269 2.937 3.640 0.240 16 0 "[ . 1 . ]" 1
10 1 7 GLN HA 1 8 CYS H 3.032 2.021 3.032 2.263 2.122 2.531 . 0 0 "[ . 1 . ]" 1
11 1 10 GLY QA 1 11 ILE H . 2.463 3.003 2.408 2.206 2.599 0.257 10 0 "[ . 1 . ]" 1
12 1 11 ILE HA 1 12 GLY H 2.668 . 2.668 2.149 2.032 2.961 0.293 7 0 "[ . 1 . ]" 1
13 1 12 GLY HA3 1 13 TYR H 3.927 2.618 3.927 2.677 2.503 3.516 0.115 13 0 "[ . 1 . ]" 1
14 1 13 TYR HA 1 14 SER H 3.066 2.044 3.066 2.360 2.135 2.593 . 0 0 "[ . 1 . ]" 1
15 1 16 PRO HA 1 17 THR H 2.930 . 2.930 2.294 2.138 2.627 . 0 0 "[ . 1 . ]" 1
16 1 18 VAL HA 1 19 CYS H 2.781 . 2.781 2.187 2.106 2.245 . 0 0 "[ . 1 . ]" 1
17 1 19 CYS HA 1 20 ALA H 3.349 2.233 3.349 2.367 2.223 2.583 0.010 17 0 "[ . 1 . ]" 1
18 1 20 ALA HA 1 21 SER H 2.803 . 2.803 2.266 2.151 2.476 . 0 0 "[ . 1 . ]" 1
19 1 21 SER HA 1 22 GLY H 2.855 . 2.855 2.350 2.130 3.387 0.532 2 1 "[ + . 1 . ]" 1
20 1 22 GLY HA2 1 23 THR H 3.924 2.616 3.924 3.565 3.527 3.617 . 0 0 "[ . 1 . ]" 1
21 1 23 THR HA 1 24 THR H 3.995 2.664 3.995 2.373 2.179 2.648 0.485 13 0 "[ . 1 . ]" 1
22 1 24 THR HA 1 25 CYS H 3.097 2.065 3.097 2.295 2.152 2.535 . 0 0 "[ . 1 . ]" 1
23 1 25 CYS HA 1 26 GLN H 3.010 2.007 3.010 2.330 2.216 2.469 . 0 0 "[ . 1 . ]" 1
24 1 26 GLN HA 1 27 VAL H 2.944 . 2.944 2.555 2.174 3.412 0.468 6 0 "[ . 1 . ]" 1
25 1 27 VAL HA 1 28 LEU H 2.869 . 2.869 2.398 2.075 2.639 . 0 0 "[ . 1 . ]" 1
26 1 32 TYR HA 1 33 SER H 3.256 2.171 3.256 2.271 2.126 2.728 0.045 8 0 "[ . 1 . ]" 1
27 1 11 ILE HA 1 13 TYR H 4.103 2.735 4.103 3.478 3.073 4.405 0.302 1 0 "[ . 1 . ]" 1
28 1 21 SER HA 1 23 THR H 3.816 2.544 3.816 3.789 3.194 4.466 0.650 16 1 "[ . 1 .+ ]" 1
29 1 1 THR HB 1 2 GLN H 3.379 2.252 3.379 2.406 2.242 2.612 0.010 6 0 "[ . 1 . ]" 1
30 1 3 SER HB3 1 4 HIS H 3.314 2.209 3.314 2.847 2.119 3.905 0.591 5 2 "[ + 1- . ]" 1
31 1 3 SER HB2 1 4 HIS H 3.256 2.171 3.256 3.535 2.512 3.964 0.708 15 8 "[*** .- * 1 *+ * ]" 1
32 1 19 CYS HB3 1 20 ALA H 3.803 2.535 3.803 2.391 2.054 2.649 0.481 15 0 "[ . 1 . ]" 1
33 1 20 ALA MB 1 21 SER H 3.828 2.218 3.828 2.990 2.353 3.579 . 0 0 "[ . 1 . ]" 1
34 1 21 SER HB2 1 22 GLY H 4.115 2.743 4.115 4.100 3.606 4.463 0.348 7 0 "[ . 1 . ]" 1
35 1 23 THR HB 1 24 THR H 3.265 2.177 3.265 2.812 2.129 3.699 0.434 18 0 "[ . 1 . ]" 1
36 1 24 THR HB 1 25 CYS H 3.495 2.330 3.495 3.832 2.845 4.273 0.778 3 9 "[* + . **1 -*** *]" 1
37 1 28 LEU QB 1 29 ASN H 3.433 2.549 3.433 2.500 2.245 2.751 0.304 2 0 "[ . 1 . ]" 1
38 1 29 ASN QB 1 30 PRO QD . 2.479 2.959 2.241 2.033 2.628 0.446 4 0 "[ . 1 . ]" 1
39 1 28 LEU H 1 33 SER HA 4.061 2.707 4.061 3.329 2.563 4.627 0.566 16 1 "[ . 1 .+ ]" 1
40 1 28 LEU MD2 1 29 ASN QD 5.230 3.153 5.230 4.531 4.177 5.274 0.044 10 0 "[ . 1 . ]" 1
41 1 29 ASN QD 1 32 TYR QB 3.742 3.116 3.742 2.665 1.926 3.655 1.190 7 9 "[*-* .*+ * * **]" 1
42 1 4 HIS HD2 1 5 TYR H 3.419 2.279 3.419 2.123 1.942 3.211 0.337 9 0 "[ . 1 . ]" 1
43 1 9 GLY HA2 1 13 TYR QD 3.783 2.189 3.783 3.216 2.172 3.967 0.184 2 0 "[ . 1 . ]" 1
44 1 13 TYR QE 1 17 THR MG 4.395 2.263 4.395 3.038 2.289 4.122 . 0 0 "[ . 1 . ]" 1
45 1 28 LEU QB 1 32 TYR QD . 2.408 3.968 2.256 2.013 2.900 0.395 6 0 "[ . 1 . ]" 1
46 1 28 LEU MD1 1 32 TYR QD 4.634 2.423 4.634 3.563 2.347 4.067 0.076 7 0 "[ . 1 . ]" 1
47 1 28 LEU MD1 1 32 TYR QE 5.001 2.667 5.001 4.117 2.648 4.848 0.019 10 0 "[ . 1 . ]" 1
48 1 2 GLN QG 1 3 SER H 3.718 2.778 3.718 2.682 2.113 3.537 0.665 9 1 "[ . +1 . ]" 1
49 1 7 GLN QG 1 8 CYS H 3.626 2.471 3.626 3.142 2.130 4.128 0.502 12 1 "[ . 1 + . ]" 1
50 1 7 GLN QG 1 9 GLY H . 2.318 3.228 2.954 1.906 3.699 0.471 14 0 "[ . 1 . ]" 1
51 1 11 ILE QG 1 12 GLY H 4.272 2.848 4.272 4.197 3.964 4.575 0.303 1 0 "[ . 1 . ]" 1
52 1 18 VAL MG1 1 19 CYS H 3.775 2.183 3.775 3.242 2.755 3.430 . 0 0 "[ . 1 . ]" 1
53 1 23 THR MG 1 24 THR H 4.870 2.913 4.870 3.812 3.253 4.087 . 0 0 "[ . 1 . ]" 1
54 1 24 THR MG 1 25 CYS H 3.883 2.255 3.883 2.724 2.011 4.019 0.244 12 0 "[ . 1 . ]" 1
55 1 27 VAL MG2 1 28 LEU H 4.309 2.540 4.309 3.758 2.612 4.175 . 0 0 "[ . 1 . ]" 1
56 1 27 VAL MG2 1 29 ASN H 4.037 2.358 4.037 3.896 3.147 4.634 0.597 11 1 "[ . 1+ . ]" 1
57 1 27 VAL HA 1 33 SER HA 3.114 2.076 3.114 3.092 2.304 4.150 1.036 11 4 "[ . *1+ - .* ]" 1
58 1 24 THR H 1 36 LEU H 3.910 2.607 3.910 3.297 2.696 4.007 0.097 18 0 "[ . 1 . ]" 1
59 1 9 GLY HA2 1 33 SER QB 4.111 2.741 4.111 3.788 3.107 4.266 0.155 17 0 "[ . 1 . ]" 1
60 1 9 GLY HA3 1 33 SER QB 3.352 2.234 3.352 2.525 2.063 3.539 0.187 10 0 "[ . 1 . ]" 1
61 1 19 CYS HB2 1 24 THR HA 3.809 2.540 3.809 3.149 2.299 4.256 0.447 1 0 "[ . 1 . ]" 1
62 1 1 THR HB 1 20 ALA H 4.029 2.686 4.029 3.416 2.998 3.869 . 0 0 "[ . 1 . ]" 1
63 1 9 GLY H 1 33 SER QB 3.581 2.388 3.581 2.842 2.098 3.803 0.290 11 0 "[ . 1 . ]" 1
64 1 4 HIS HA 1 23 THR MG 3.779 2.186 3.779 2.733 2.138 3.740 0.048 8 0 "[ . 1 . ]" 1
65 1 1 THR MG 1 20 ALA HA 4.184 2.456 4.184 2.873 2.637 3.244 . 0 0 "[ . 1 . ]" 1
66 1 7 GLN QE 1 13 TYR HB3 4.531 3.043 4.531 3.117 2.292 4.312 0.751 16 2 "[ . 1 .+- ]" 1
67 1 4 HIS HD2 1 36 LEU HA 3.570 2.380 3.570 3.071 2.190 3.714 0.190 12 0 "[ . 1 . ]" 1
68 1 7 GLN QB 1 32 TYR QE 3.855 2.237 3.855 5.592 4.146 6.858 3.003 4 16 "[***+** *******- **]" 1
69 1 3 SER H 1 3 SER HA 2.985 . 2.985 2.888 2.735 2.993 0.008 10 0 "[ . 1 . ]" 1
70 1 5 TYR H 1 5 TYR HA 2.840 . 2.840 2.248 2.217 2.278 . 0 0 "[ . 1 . ]" 1
71 1 6 GLY H 1 6 GLY HA3 3.115 2.076 3.115 2.338 2.275 2.521 . 0 0 "[ . 1 . ]" 1
72 1 7 GLN H 1 7 GLN HA 3.971 2.647 3.971 2.880 2.823 2.956 . 0 0 "[ . 1 . ]" 1
73 1 9 GLY H 1 9 GLY HA2 3.652 2.435 3.652 2.927 2.668 3.021 . 0 0 "[ . 1 . ]" 1
74 1 9 GLY H 1 9 GLY HA3 3.860 2.573 3.860 2.736 2.450 3.017 0.123 8 0 "[ . 1 . ]" 1
75 1 10 GLY H 1 10 GLY QA 3.343 2.486 3.343 2.360 2.218 2.531 0.268 5 0 "[ . 1 . ]" 1
76 1 11 ILE H 1 11 ILE HA 3.088 2.059 3.088 2.759 2.684 2.848 . 0 0 "[ . 1 . ]" 1
77 1 12 GLY H 1 12 GLY HA3 3.622 2.414 3.622 2.913 2.383 2.983 0.031 7 0 "[ . 1 . ]" 1
78 1 13 TYR H 1 13 TYR HA 4.010 2.673 4.010 2.904 2.814 2.942 . 0 0 "[ . 1 . ]" 1
79 1 14 SER H 1 14 SER HA 3.944 2.629 3.944 2.899 2.851 2.977 . 0 0 "[ . 1 . ]" 1
80 1 18 VAL H 1 18 VAL HA 3.438 2.292 3.438 2.949 2.666 3.022 . 0 0 "[ . 1 . ]" 1
81 1 20 ALA H 1 20 ALA HA 3.345 2.230 3.345 2.908 2.872 2.952 . 0 0 "[ . 1 . ]" 1
82 1 21 SER H 1 21 SER HA 3.644 2.429 3.644 2.805 2.560 2.976 . 0 0 "[ . 1 . ]" 1
83 1 22 GLY H 1 22 GLY HA3 4.173 2.782 4.173 2.931 2.304 3.017 0.478 2 0 "[ . 1 . ]" 1
84 1 24 THR H 1 24 THR HA 3.730 2.487 3.730 2.986 2.882 3.029 . 0 0 "[ . 1 . ]" 1
85 1 25 CYS H 1 25 CYS HA 4.380 2.920 4.380 2.914 2.793 2.979 0.127 8 0 "[ . 1 . ]" 1
86 1 26 GLN H 1 26 GLN HA 3.061 2.041 3.061 2.767 2.604 2.925 . 0 0 "[ . 1 . ]" 1
87 1 32 TYR H 1 32 TYR HA 4.349 2.899 4.349 2.971 2.922 3.004 . 0 0 "[ . 1 . ]" 1
88 1 36 LEU H 1 36 LEU HA 3.897 2.598 3.897 2.977 2.917 3.016 . 0 0 "[ . 1 . ]" 1
89 1 3 SER HA 1 3 SER HB3 2.741 . 2.741 2.549 2.431 3.038 0.297 9 0 "[ . 1 . ]" 1
90 1 4 HIS HA 1 4 HIS HB3 3.687 2.458 3.687 3.045 3.030 3.061 . 0 0 "[ . 1 . ]" 1
91 1 4 HIS HA 1 4 HIS HB2 3.818 2.546 3.818 2.634 2.536 2.767 0.010 3 0 "[ . 1 . ]" 1
92 1 5 TYR HA 1 5 TYR QB 3.252 2.168 3.252 2.409 2.369 2.454 . 0 0 "[ . 1 . ]" 1
93 1 11 ILE HA 1 11 ILE HB 3.660 2.440 3.660 2.977 2.500 3.028 . 0 0 "[ . 1 . ]" 1
94 1 13 TYR HA 1 13 TYR HB3 3.942 2.628 3.942 2.893 2.688 3.033 . 0 0 "[ . 1 . ]" 1
95 1 16 PRO HA 1 16 PRO QB 3.304 2.241 3.304 2.267 2.186 2.304 0.055 4 0 "[ . 1 . ]" 1
96 1 25 CYS HA 1 25 CYS HB3 4.029 2.686 4.029 3.036 3.011 3.047 . 0 0 "[ . 1 . ]" 1
97 1 25 CYS HA 1 25 CYS HB2 3.357 2.238 3.357 2.542 2.504 2.603 . 0 0 "[ . 1 . ]" 1
98 1 26 GLN HA 1 26 GLN QB 3.541 2.467 3.541 2.510 2.353 2.590 0.114 4 0 "[ . 1 . ]" 1
99 1 27 VAL HA 1 27 VAL HB 3.656 2.438 3.656 2.398 2.326 2.468 0.112 17 0 "[ . 1 . ]" 1
100 1 28 LEU HA 1 28 LEU QB 3.581 2.387 3.581 2.424 2.352 2.478 0.035 7 0 "[ . 1 . ]" 1
101 1 30 PRO HA 1 30 PRO QB 3.275 2.183 3.275 2.216 2.149 2.314 0.034 10 0 "[ . 1 . ]" 1
102 1 36 LEU HA 1 36 LEU QB 2.611 2.246 2.611 2.418 2.264 2.556 . 0 0 "[ . 1 . ]" 1
103 1 2 GLN H 1 2 GLN HB2 3.331 2.221 3.331 2.586 2.285 2.844 . 0 0 "[ . 1 . ]" 1
104 1 3 SER H 1 3 SER HB2 3.281 2.187 3.281 2.692 2.390 3.561 0.280 5 0 "[ . 1 . ]" 1
105 1 3 SER H 1 3 SER HB3 3.363 2.242 3.363 3.329 2.539 3.850 0.487 10 0 "[ . 1 . ]" 1
106 1 4 HIS H 1 4 HIS HB3 3.387 2.258 3.387 2.831 2.630 3.065 . 0 0 "[ . 1 . ]" 1
107 1 4 HIS H 1 4 HIS HB2 3.017 2.011 3.017 2.160 2.058 2.296 . 0 0 "[ . 1 . ]" 1
108 1 7 GLN H 1 7 GLN QB 3.333 2.222 3.333 2.293 2.179 2.524 0.043 15 0 "[ . 1 . ]" 1
109 1 11 ILE H 1 11 ILE HB 3.539 2.360 3.539 2.666 2.191 3.531 0.169 7 0 "[ . 1 . ]" 1
110 1 13 TYR H 1 13 TYR HB2 3.239 2.159 3.239 3.192 2.547 3.552 0.313 9 0 "[ . 1 . ]" 1
111 1 13 TYR H 1 13 TYR HB3 3.092 2.062 3.092 2.203 2.133 2.328 . 0 0 "[ . 1 . ]" 1
112 1 14 SER H 1 14 SER QB 3.787 2.532 3.787 3.228 2.625 3.345 . 0 0 "[ . 1 . ]" 1
113 1 18 VAL H 1 18 VAL HB 3.107 2.071 3.107 2.871 2.560 3.137 0.030 10 0 "[ . 1 . ]" 1
114 1 19 CYS H 1 19 CYS HB2 3.086 2.058 3.086 2.461 2.137 2.617 . 0 0 "[ . 1 . ]" 1
115 1 19 CYS H 1 19 CYS HB3 4.420 2.947 4.420 3.560 3.456 3.596 . 0 0 "[ . 1 . ]" 1
116 1 20 ALA H 1 20 ALA MB 3.376 . 3.376 2.213 2.179 2.276 . 0 0 "[ . 1 . ]" 1
117 1 21 SER H 1 21 SER HB2 3.001 . 3.001 2.555 2.298 3.632 0.631 16 1 "[ . 1 .+ ]" 1
118 1 24 THR H 1 24 THR HB 4.417 2.944 4.417 2.954 2.376 3.868 0.568 5 2 "[ + 1 - . ]" 1
119 1 25 CYS H 1 25 CYS HB2 3.427 2.284 3.427 2.484 2.204 2.624 0.080 18 0 "[ . 1 . ]" 1
120 1 25 CYS H 1 25 CYS HB3 3.292 2.195 3.292 2.610 2.425 2.807 . 0 0 "[ . 1 . ]" 1
121 1 26 GLN H 1 26 GLN QB 3.101 2.335 3.101 2.191 2.037 2.463 0.298 14 0 "[ . 1 . ]" 1
122 1 27 VAL H 1 27 VAL HB 2.940 . 2.940 2.829 2.280 3.375 0.435 13 0 "[ . 1 . ]" 1
123 1 28 LEU H 1 28 LEU QB 3.124 2.329 3.124 2.321 2.137 2.791 0.192 1 0 "[ . 1 . ]" 1
124 1 32 TYR H 1 32 TYR QB . 2.250 3.371 2.547 2.230 2.820 0.020 1 0 "[ . 1 . ]" 1
125 1 35 CYS H 1 35 CYS HB2 3.304 2.202 3.304 2.470 2.393 2.580 . 0 0 "[ . 1 . ]" 1
126 1 35 CYS H 1 35 CYS HB3 4.218 2.812 4.218 3.607 3.570 3.658 . 0 0 "[ . 1 . ]" 1
127 1 36 LEU H 1 36 LEU QB . 2.252 3.253 2.589 2.232 2.797 0.020 8 0 "[ . 1 . ]" 1
128 1 7 GLN QE 1 7 GLN QG 3.298 2.733 3.298 2.264 2.186 2.334 0.547 14 5 "[ *- * 1 +.* ]" 1
129 1 4 HIS HA 1 4 HIS HD2 3.457 2.305 3.457 2.732 2.302 2.985 0.003 15 0 "[ . 1 . ]" 1
130 1 5 TYR HA 1 5 TYR QD 3.673 2.115 3.673 2.887 2.575 3.051 . 0 0 "[ . 1 . ]" 1
131 1 5 TYR QB 1 5 TYR QD 3.477 2.018 3.477 2.178 2.161 2.197 . 0 0 "[ . 1 . ]" 1
132 1 13 TYR HA 1 13 TYR QD 4.308 2.539 4.308 3.482 2.936 3.737 . 0 0 "[ . 1 . ]" 1
133 1 13 TYR HB2 1 13 TYR QD 3.547 2.031 3.547 2.407 2.323 2.619 . 0 0 "[ . 1 . ]" 1
134 1 13 TYR HB3 1 13 TYR QD 3.497 . 3.497 2.581 2.321 2.804 . 0 0 "[ . 1 . ]" 1
135 1 32 TYR HA 1 32 TYR QD 3.300 . 3.300 3.041 2.554 3.190 . 0 0 "[ . 1 . ]" 1
136 1 32 TYR QB 1 32 TYR QD 3.332 . 3.332 2.197 2.145 2.238 . 0 0 "[ . 1 . ]" 1
137 1 2 GLN H 1 2 GLN QG 4.097 2.732 4.097 3.975 3.470 4.056 . 0 0 "[ . 1 . ]" 1
138 1 11 ILE H 1 11 ILE QG 2.848 . 2.848 2.116 1.843 3.888 1.040 7 1 "[ . + 1 . ]" 1
139 1 17 THR H 1 17 THR MG 3.846 2.231 3.846 2.333 1.993 3.681 0.238 11 0 "[ . 1 . ]" 1
140 1 18 VAL H 1 18 VAL MG2 3.824 2.216 3.824 2.665 1.907 3.111 0.309 14 0 "[ . 1 . ]" 1
141 1 23 THR H 1 23 THR MG 4.171 2.447 4.171 2.360 1.958 3.121 0.489 11 0 "[ . 1 . ]" 1
142 1 24 THR H 1 24 THR MG 4.297 2.532 4.297 3.362 2.291 3.980 0.241 2 0 "[ . 1 . ]" 1
143 1 27 VAL H 1 27 VAL MG1 3.600 2.066 3.600 2.416 2.042 3.260 0.024 12 0 "[ . 1 . ]" 1
144 1 27 VAL H 1 27 VAL MG2 4.827 2.885 4.827 3.875 3.701 4.092 . 0 0 "[ . 1 . ]" 1
145 1 36 LEU H 1 36 LEU HG 3.678 2.452 3.678 3.571 2.979 4.608 0.930 2 3 "[ + *. - 1 . ]" 1
146 1 1 THR HA 1 1 THR MG 3.568 2.046 3.568 2.398 2.338 2.509 . 0 0 "[ . 1 . ]" 1
147 1 11 ILE HA 1 11 ILE MG 3.733 2.155 3.733 2.464 2.150 3.237 0.005 1 0 "[ . 1 . ]" 1
148 1 17 THR HA 1 17 THR MG 4.596 2.731 4.596 2.411 2.318 2.520 0.413 3 0 "[ . 1 . ]" 1
149 1 23 THR HA 1 23 THR MG 4.985 2.990 4.985 2.690 2.273 3.256 0.717 1 9 "[+- . * ** ***.* ]" 1
150 1 27 VAL HA 1 27 VAL MG2 3.776 2.184 3.776 2.344 2.262 2.404 . 0 0 "[ . 1 . ]" 1
151 1 27 VAL HA 1 27 VAL MG1 3.329 . 3.329 3.265 3.244 3.285 . 0 0 "[ . 1 . ]" 1
152 1 28 LEU HA 1 28 LEU HG 3.594 2.396 3.594 3.572 3.076 3.798 0.204 1 0 "[ . 1 . ]" 1
153 1 2 GLN HB2 1 2 GLN QG . 2.160 2.934 2.414 2.338 2.517 . 0 0 "[ . 1 . ]" 1
154 1 2 GLN H 1 2 GLN HB3 3.240 2.160 3.240 2.514 2.325 3.549 0.309 10 0 "[ . 1 . ]" 1
155 1 21 SER H 1 21 SER HB3 2.987 . 2.987 2.681 2.528 2.885 . 0 0 "[ . 1 . ]" 1
156 1 4 HIS H 1 4 HIS HA 3.864 2.576 3.864 2.779 2.702 2.921 . 0 0 "[ . 1 . ]" 1
157 1 4 HIS HA 1 5 TYR H 2.834 . 2.834 2.260 2.188 2.405 . 0 0 "[ . 1 . ]" 1
158 1 3 SER HA 1 4 HIS H 2.976 . 2.976 2.387 2.244 2.710 . 0 0 "[ . 1 . ]" 1
159 1 15 GLY HA3 1 16 PRO QD 2.893 . 2.893 2.310 2.088 2.474 . 0 0 "[ . 1 . ]" 1
160 1 1 THR HA 1 1 THR HB 2.700 . 2.700 2.593 2.516 2.628 . 0 0 "[ . 1 . ]" 1
161 1 1 THR HB 1 1 THR MG 4.049 2.366 4.049 2.147 2.136 2.158 0.230 12 0 "[ . 1 . ]" 1
162 1 2 GLN HB3 1 2 GLN QG . 2.165 2.925 2.277 2.134 2.445 0.031 10 0 "[ . 1 . ]" 1
163 1 11 ILE HA 1 11 ILE QG 3.140 2.094 3.140 2.456 2.216 3.272 0.132 1 0 "[ . 1 . ]" 1
164 1 8 CYS H 1 8 CYS QB 3.941 2.627 3.941 2.530 2.149 3.198 0.478 17 0 "[ . 1 . ]" 1
165 1 16 PRO QD 1 16 PRO HG3 3.215 2.298 3.215 2.286 2.241 2.313 0.057 8 0 "[ . 1 . ]" 1
166 1 16 PRO QD 1 16 PRO HG2 3.657 2.454 3.657 2.246 2.217 2.303 0.237 5 0 "[ . 1 . ]" 1
167 1 18 VAL HA 1 18 VAL MG1 3.226 . 3.226 2.322 2.254 2.358 . 0 0 "[ . 1 . ]" 1
168 1 18 VAL HB 1 18 VAL MG1 4.188 2.459 4.188 2.172 2.159 2.183 0.300 5 0 "[ . 1 . ]" 1
169 1 23 THR HB 1 23 THR MG 3.417 . 3.417 2.138 2.111 2.166 . 0 0 "[ . 1 . ]" 1
170 1 24 THR HB 1 24 THR MG 3.429 . 3.429 2.162 2.144 2.182 . 0 0 "[ . 1 . ]" 1
171 1 26 GLN HA 1 26 GLN QG 3.614 2.409 3.614 2.429 2.133 2.781 0.276 8 0 "[ . 1 . ]" 1
172 1 27 VAL HB 1 27 VAL MG2 3.481 . 3.481 2.133 2.112 2.147 . 0 0 "[ . 1 . ]" 1
173 1 28 LEU H 1 28 LEU HG 3.541 2.361 3.541 4.024 2.181 5.167 1.626 16 13 "[* **- **1*****+ *]" 1
174 1 27 VAL MG1 1 28 LEU H 4.599 2.732 4.599 4.235 3.980 4.392 . 0 0 "[ . 1 . ]" 1
175 1 5 TYR QE 1 36 LEU QD 4.291 2.194 4.291 2.738 2.158 2.970 0.036 8 0 "[ . 1 . ]" 1
176 1 13 TYR HH 1 16 PRO QD 4.228 2.819 4.228 4.210 2.809 5.224 0.996 16 8 "[ **. ** **+ -]" 1
177 1 4 HIS HD2 1 36 LEU QD 4.490 2.660 4.490 2.680 2.239 4.259 0.421 3 0 "[ . 1 . ]" 1
178 1 28 LEU QB 1 28 LEU MD1 . 2.215 3.539 2.231 2.097 2.393 0.118 7 0 "[ . 1 . ]" 1
179 1 19 CYS HB3 1 35 CYS HB3 4.159 2.773 4.159 2.777 2.561 2.957 0.212 9 0 "[ . 1 . ]" 1
180 1 4 HIS HD2 1 23 THR MG 4.446 2.631 4.446 3.266 2.351 4.127 0.280 18 0 "[ . 1 . ]" 1
181 1 24 THR HA 1 24 THR HB 3.691 2.461 3.691 2.815 2.352 3.056 0.109 6 0 "[ . 1 . ]" 1
182 1 21 SER HA 1 21 SER HB3 4.081 2.720 4.081 3.007 2.416 3.051 0.304 16 0 "[ . 1 . ]" 1
183 1 20 ALA HA 1 20 ALA MB 3.299 . 3.299 2.152 2.129 2.173 . 0 0 "[ . 1 . ]" 1
184 1 17 THR HB 1 17 THR MG 4.012 2.341 4.012 2.140 2.116 2.162 0.225 5 0 "[ . 1 . ]" 1
185 1 3 SER HA 1 20 ALA MB 4.305 2.536 4.305 2.908 2.130 3.898 0.406 10 0 "[ . 1 . ]" 1
186 1 24 THR HA 1 24 THR MG 3.650 2.100 3.650 2.745 2.429 3.281 . 0 0 "[ . 1 . ]" 1
187 1 4 HIS HB2 1 23 THR MG 4.514 2.676 4.514 3.190 2.794 4.118 . 0 0 "[ . 1 . ]" 1
188 1 4 HIS H 1 20 ALA MB 4.659 2.772 4.659 3.578 3.033 4.173 . 0 0 "[ . 1 . ]" 1
189 1 33 SER H 1 33 SER QB 3.655 2.437 3.655 2.787 2.466 3.364 . 0 0 "[ . 1 . ]" 1
190 1 36 LEU HA 1 36 LEU QD 3.569 2.046 3.569 2.139 1.949 2.328 0.097 4 0 "[ . 1 . ]" 1
191 1 35 CYS HA 1 36 LEU H 3.484 2.322 3.484 2.287 2.173 2.451 0.149 7 0 "[ . 1 . ]" 1
192 1 34 GLN H 1 34 GLN QG 3.919 2.613 3.919 4.100 3.999 4.195 0.276 8 0 "[ . 1 . ]" 1
193 1 34 GLN H 1 34 GLN QB 3.364 2.700 3.364 2.455 2.249 2.654 0.451 5 0 "[ . 1 . ]" 1
194 1 33 SER HA 1 34 GLN H 3.304 2.203 3.304 2.186 2.067 2.287 0.136 1 0 "[ . 1 . ]" 1
195 1 31 ALA H 1 31 ALA HA 3.021 2.014 3.021 2.929 2.792 3.003 . 0 0 "[ . 1 . ]" 1
196 1 31 ALA H 1 31 ALA MB 3.586 2.058 3.586 2.280 2.199 2.446 . 0 0 "[ . 1 . ]" 1
197 1 22 GLY HA3 1 23 THR H 4.446 2.964 4.446 2.701 2.485 3.032 0.479 17 0 "[ . 1 . ]" 1
198 1 12 GLY HA2 1 13 TYR H 4.031 2.687 4.031 3.509 2.690 3.592 . 0 0 "[ . 1 . ]" 1
199 1 9 GLY HA3 1 10 GLY H 3.231 2.154 3.231 3.211 2.134 3.610 0.379 3 0 "[ . 1 . ]" 1
200 1 9 GLY HA2 1 10 GLY H 3.321 2.214 3.321 2.634 2.184 3.226 0.030 6 0 "[ . 1 . ]" 1
201 1 1 THR MG 1 2 GLN H 4.559 2.706 4.559 3.566 3.449 3.808 . 0 0 "[ . 1 . ]" 1
202 1 31 ALA HA 1 32 TYR H 4.490 2.993 4.490 3.465 3.326 3.595 . 0 0 "[ . 1 . ]" 1
203 1 30 PRO HA 1 31 ALA H 4.010 2.673 4.010 3.521 3.111 3.609 . 0 0 "[ . 1 . ]" 1
204 1 13 TYR QD 1 17 THR MG 4.688 2.459 4.688 4.691 2.151 5.871 1.183 15 7 "[ **. *1 *+* -]" 1
205 1 7 GLN QE 1 13 TYR HB2 . 2.501 3.689 3.604 2.455 4.509 0.820 15 5 "[ -. * 1 *+ *]" 1
206 1 7 GLN QB 1 7 GLN QG 2.961 . 2.961 2.090 1.977 2.137 . 0 0 "[ . 1 . ]" 1
207 1 7 GLN HA 1 7 GLN QG 3.560 2.909 3.560 2.327 2.080 3.501 0.829 2 17 "[-+************* **]" 1
208 1 7 GLN HA 1 7 GLN QB 3.433 2.289 3.433 2.386 2.145 2.494 0.144 16 0 "[ . 1 . ]" 1
209 1 30 PRO HA 1 30 PRO QG 3.141 2.094 3.141 3.228 2.650 3.534 0.393 14 0 "[ . 1 . ]" 1
210 1 30 PRO QB 1 30 PRO QD 3.924 2.616 3.924 2.688 2.523 2.788 0.093 4 0 "[ . 1 . ]" 1
211 1 16 PRO QB 1 16 PRO HG3 4.000 . 4.000 2.319 2.253 2.345 . 0 0 "[ . 1 . ]" 1
212 1 16 PRO QB 1 16 PRO QD . 2.799 4.199 2.633 2.531 2.715 0.268 1 0 "[ . 1 . ]" 1
213 1 26 GLN H 1 26 GLN QG . 2.714 3.848 3.091 2.217 3.931 0.497 11 0 "[ . 1 . ]" 1
214 1 27 VAL MG1 1 29 ASN H 7.500 4.842 7.500 5.440 4.988 5.807 . 0 0 "[ . 1 . ]" 1
215 1 36 LEU HA 1 36 LEU HG 3.083 2.055 3.083 3.128 2.445 3.686 0.603 2 3 "[ + -. 1 .* ]" 1
216 1 34 GLN HE21 1 34 GLN QG 3.215 2.143 3.215 2.263 2.179 2.394 . 0 0 "[ . 1 . ]" 1
217 1 34 GLN QG 1 35 CYS H 3.392 2.261 3.392 2.437 2.276 2.628 . 0 0 "[ . 1 . ]" 1
218 1 11 ILE HB 1 11 ILE QG 2.441 . 2.441 2.375 2.174 2.456 0.015 2 0 "[ . 1 . ]" 1
219 1 28 LEU MD2 1 32 TYR QD 5.360 2.907 5.360 4.508 4.057 4.867 . 0 0 "[ . 1 . ]" 1
220 1 28 LEU MD2 1 32 TYR QE 4.718 2.479 4.718 4.431 3.843 5.236 0.518 15 1 "[ . 1 + ]" 1
221 1 32 TYR QB 1 33 SER H 3.796 2.530 3.796 3.846 2.844 4.089 0.293 12 0 "[ . 1 . ]" 1
222 1 7 GLN QG 1 33 SER H 3.678 2.452 3.678 3.267 2.202 3.738 0.250 17 0 "[ . 1 . ]" 1
223 1 28 LEU HG 1 29 ASN H 3.847 2.565 3.847 4.736 4.234 5.223 1.376 8 15 "[* -*** +******** *]" 1
224 1 29 ASN H 1 32 TYR QB 4.587 3.058 4.587 2.818 2.281 3.782 0.777 1 4 "[+* * 1 - . ]" 1
225 1 27 VAL HA 1 29 ASN H 3.752 2.501 3.752 3.673 3.050 4.264 0.512 16 1 "[ . 1 .+ ]" 1
226 1 33 SER QB 1 34 GLN H 3.627 2.418 3.627 3.880 3.615 4.073 0.446 18 0 "[ . 1 . ]" 1
227 1 7 GLN QG 1 32 TYR QE 4.678 2.785 4.678 4.840 3.367 5.954 1.276 13 4 "[- *. * + . ]" 1
228 1 31 ALA H 1 32 TYR H 3.292 2.194 3.292 2.554 1.978 2.992 0.216 2 0 "[ . 1 . ]" 1
229 1 29 ASN H 1 32 TYR H 4.230 2.820 4.230 3.362 2.966 3.859 . 0 0 "[ . 1 . ]" 1
230 1 23 THR HB 1 36 LEU H 4.018 2.678 4.018 3.821 2.944 4.868 0.850 18 5 "[ *- * 1 . *+]" 1
231 1 5 TYR QB 1 34 GLN HE21 4.054 3.010 4.054 3.272 2.719 4.385 0.331 17 0 "[ . 1 . ]" 1
232 1 5 TYR HA 1 34 GLN HE21 3.648 2.432 3.648 2.979 2.418 3.581 0.014 12 0 "[ . 1 . ]" 1
233 1 5 TYR H 1 6 GLY H 4.095 2.730 4.095 3.028 2.688 3.306 0.042 17 0 "[ . 1 . ]" 1
234 1 28 LEU H 1 29 ASN H 2.445 . 2.445 2.584 2.155 3.016 0.571 10 1 "[ . + . ]" 1
235 1 30 PRO QD 1 31 ALA H 4.097 2.732 4.097 3.279 2.980 3.680 . 0 0 "[ . 1 . ]" 1
236 1 5 TYR H 1 35 CYS HB2 4.461 2.974 4.461 2.945 2.391 3.585 0.583 11 1 "[ . 1+ . ]" 1
237 1 28 LEU QB 1 29 ASN QD 4.261 3.259 4.261 3.290 2.355 3.920 0.904 3 3 "[ + . * 1 . - ]" 1
238 1 27 VAL HA 1 34 GLN H 4.624 3.083 4.624 4.849 4.037 5.685 1.061 11 6 "[ * . *1+ * -* ]" 1
239 1 7 GLN QG 1 32 TYR QD 4.776 2.851 4.776 4.283 3.219 5.442 0.666 13 1 "[ . 1 + . ]" 1
240 1 29 ASN QD 1 31 ALA MB . 3.747 5.500 3.766 2.398 4.979 1.349 16 3 "[ - . * 1 .+ ]" 1
241 1 7 GLN QE 1 9 GLY H 5.689 3.793 5.689 4.351 3.233 5.404 0.560 14 1 "[ . 1 +. ]" 1
242 1 28 LEU QB 1 32 TYR QB . 3.522 5.000 2.666 2.270 3.116 1.252 13 16 [****.*****-*+*.***] 1
243 1 8 CYS HA 1 9 GLY H 4.093 2.729 4.093 3.399 2.752 3.643 . 0 0 "[ . 1 . ]" 1
244 1 8 CYS HA 1 13 TYR QE 4.650 2.767 4.650 3.383 2.390 4.531 0.377 3 0 "[ . 1 . ]" 1
245 1 11 ILE QG 1 13 TYR QE 4.936 2.957 4.936 4.245 2.734 5.706 0.770 6 1 "[ .+ 1 . ]" 1
246 1 2 GLN HB3 1 3 SER H 4.214 2.809 4.214 3.977 2.332 4.341 0.477 10 0 "[ . 1 . ]" 1
247 1 16 PRO QB 1 18 VAL H 4.420 2.946 4.420 3.654 3.321 4.522 0.102 15 0 "[ . 1 . ]" 1
248 1 16 PRO QB 1 17 THR H 4.694 3.335 4.694 3.684 2.887 4.043 0.448 10 0 "[ . 1 . ]" 1
249 1 5 TYR QB 1 6 GLY H 4.894 3.262 4.894 3.555 3.119 3.968 0.143 14 0 "[ . 1 . ]" 1
250 1 6 GLY H 1 35 CYS HB2 3.916 2.610 3.916 2.668 2.020 3.250 0.590 12 2 "[ . -1 + . ]" 1
251 1 7 GLN QE 1 32 TYR HA 4.361 2.907 4.361 3.375 2.375 4.994 0.633 16 2 "[ . 1- .+ ]" 1
252 1 2 GLN H 1 19 CYS HA 4.942 3.294 4.942 2.727 2.350 2.994 0.944 16 10 "[****.* 1 * *-+ *]" 1
253 1 28 LEU HA 1 29 ASN H 5.000 . 5.000 3.550 3.486 3.605 . 0 0 "[ . 1 . ]" 1
254 1 7 GLN QE 1 10 GLY QA 4.294 2.862 4.294 2.399 1.887 3.610 0.975 14 13 "[ ***.-***1***+* *]" 1
255 1 1 THR MG 1 21 SER H 5.327 3.218 5.327 3.868 3.168 4.561 0.050 9 0 "[ . 1 . ]" 1
256 1 7 GLN QG 1 34 GLN H 3.920 2.613 3.920 4.750 4.232 5.300 1.380 10 15 "[* **-** *+****** *]" 1
257 1 33 SER H 1 36 LEU QB 4.000 2.666 4.000 8.494 6.643 9.539 5.539 12 18 [*-*********+******] 1
258 1 28 LEU HG 1 34 GLN H 4.402 2.934 4.402 6.316 4.906 7.323 2.921 4 18 [***+**-***********] 1
259 1 1 THR MG 1 18 VAL HB 4.115 2.410 4.115 3.295 2.727 3.538 . 0 0 "[ . 1 . ]" 1
260 1 1 THR HB 1 20 ALA MB 5.144 3.096 5.144 3.515 3.095 4.145 0.001 1 0 "[ . 1 . ]" 1
261 1 2 GLN QG 1 6 GLY HA3 3.251 2.167 3.251 2.524 2.254 3.263 0.012 16 0 "[ . 1 . ]" 1
262 1 34 GLN QG 1 36 LEU HG 3.633 2.422 3.633 3.107 2.289 5.190 1.557 8 3 "[ - *. + 1 . ]" 1
263 1 30 PRO QG 1 31 ALA H 3.880 2.586 3.880 3.409 2.449 4.392 0.512 4 1 "[ +. 1 . ]" 1
264 1 32 TYR QE 1 34 GLN QB 4.418 2.612 4.418 2.787 2.366 3.137 0.246 1 0 "[ . 1 . ]" 1
265 1 26 GLN QB 1 32 TYR QE 3.907 2.271 3.907 3.449 2.351 4.260 0.353 13 0 "[ . 1 . ]" 1
266 1 7 GLN HA 1 34 GLN QG 3.379 2.253 3.379 2.779 2.317 3.430 0.051 15 0 "[ . 1 . ]" 1
267 1 34 GLN QB 1 36 LEU HG 3.856 2.571 3.856 3.463 2.477 5.377 1.521 8 2 "[ -. + 1 . ]" 1
268 1 13 TYR HA 1 13 TYR HB2 3.532 2.355 3.532 2.284 2.217 2.397 0.138 10 0 "[ . 1 . ]" 1
269 1 5 TYR QD 1 36 LEU QD 4.114 2.076 4.114 2.951 2.550 3.392 . 0 0 "[ . 1 . ]" 1
270 1 19 CYS HB2 1 20 ALA H 4.241 2.828 4.241 3.627 3.262 3.856 . 0 0 "[ . 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 2
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 35 CYS 0.000 0.000 . 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 8 CYS SG 1 25 CYS SG . . 4.000 2.144 2.126 2.157 . 0 0 "[ . 1 . ]" 2
2 1 19 CYS SG 1 35 CYS SG . . 4.000 2.140 2.117 2.152 . 0 0 "[ . 1 . ]" 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 83
_Distance_constraint_stats_list.Viol_count 190
_Distance_constraint_stats_list.Viol_total 2599.225
_Distance_constraint_stats_list.Viol_max 3.133
_Distance_constraint_stats_list.Viol_rms 0.3511
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0967
_Distance_constraint_stats_list.Viol_average_violations_only 0.7600
_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 1 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 2 GLN 17.621 1.997 16 13 "[ **- *********+ ]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 4 HIS 3.389 0.980 18 3 "[ *. 1 .- +]"
1 5 TYR 65.661 3.133 10 18 [**-******+********]
1 6 GLY 18.422 1.933 13 14 "[****** **1* +*.**-]"
1 7 GLN 23.636 1.486 15 18 [*****-********+***]
1 8 CYS 12.888 1.486 15 9 "[ *** -* * + **]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 11 ILE 3.194 0.958 16 2 "[ - 1 .+ ]"
1 13 TYR 5.701 0.996 10 5 "[- . * + . **]"
1 14 SER 0.334 0.334 1 0 "[ . 1 . ]"
1 16 PRO 0.767 0.537 16 1 "[ . 1 .+ ]"
1 17 THR 4.125 0.593 11 3 "[ - * 1+ . ]"
1 18 VAL 20.278 1.997 16 13 "[ **- *********+ ]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 23 THR 0.077 0.077 2 0 "[ . 1 . ]"
1 24 THR 2.413 1.261 14 2 "[ . 1 - +. ]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 26 GLN 2.413 1.261 14 2 "[ . 1 - +. ]"
1 27 VAL 0.022 0.022 16 0 "[ . 1 . ]"
1 28 LEU 0.106 0.106 16 0 "[ . 1 . ]"
1 29 ASN 1.407 0.668 2 1 "[ + . 1 . ]"
1 30 PRO 2.914 0.958 16 2 "[ - 1 .+ ]"
1 31 ALA 0.382 0.316 11 0 "[ . 1 . ]"
1 32 TYR 14.147 1.336 4 12 "[***+.- * ** **.* *]"
1 33 SER 1.513 0.668 2 1 "[ + . 1 . ]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 35 CYS 56.015 3.133 10 18 [**-******+********]
1 36 LEU 31.380 1.933 13 14 "[****** **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 2 GLN QE 1 13 TYR HH . . 5.000 3.695 2.157 5.741 0.741 8 1 "[ . + 1 . ]" 3
2 1 31 ALA H 1 32 TYR QB . . 5.000 4.365 3.863 4.791 . 0 0 "[ . 1 . ]" 3
3 1 3 SER HA 1 20 ALA H . . 5.000 3.971 3.273 4.744 . 0 0 "[ . 1 . ]" 3
4 1 1 THR MG 1 20 ALA H . . 5.500 4.449 4.188 4.815 . 0 0 "[ . 1 . ]" 3
5 1 17 THR MG 1 18 VAL H . . 5.500 4.350 3.648 4.593 . 0 0 "[ . 1 . ]" 3
6 1 11 ILE H 1 31 ALA HA . . 5.000 4.024 2.495 5.316 0.316 11 0 "[ . 1 . ]" 3
7 1 4 HIS H 1 23 THR MG . . 5.500 4.100 3.368 5.341 . 0 0 "[ . 1 . ]" 3
8 1 2 GLN HA 1 18 VAL H . . 5.000 5.896 5.227 6.997 1.997 16 13 "[ **- *********+ ]" 3
9 1 34 GLN HE21 1 36 LEU QD . . 5.500 3.804 1.974 4.784 . 0 0 "[ . 1 . ]" 3
10 1 25 CYS HB2 1 26 GLN H . . 5.000 4.658 4.596 4.721 . 0 0 "[ . 1 . ]" 3
11 1 2 GLN QG 1 6 GLY H . . 5.000 3.894 3.620 4.483 . 0 0 "[ . 1 . ]" 3
12 1 8 CYS QB 1 13 TYR HH . . 5.000 4.847 3.959 5.996 0.996 10 3 "[ . + . *-]" 3
13 1 8 CYS HA 1 13 TYR HH . . 5.000 3.561 2.736 5.192 0.192 8 0 "[ . 1 . ]" 3
14 1 13 TYR HB3 1 14 SER H . . 5.000 4.053 3.833 4.287 . 0 0 "[ . 1 . ]" 3
15 1 5 TYR H 1 36 LEU QD . . 5.500 3.137 2.582 4.484 . 0 0 "[ . 1 . ]" 3
16 1 34 GLN HE22 1 36 LEU QD . . 5.500 3.692 2.682 4.399 . 0 0 "[ . 1 . ]" 3
17 1 5 TYR QB 1 34 GLN HE22 . . 5.000 3.597 3.242 3.990 . 0 0 "[ . 1 . ]" 3
18 1 5 TYR H 1 35 CYS HB3 . . 5.000 3.747 3.440 4.384 . 0 0 "[ . 1 . ]" 3
19 1 32 TYR QD 1 34 GLN QB . . 5.000 3.631 3.083 3.995 . 0 0 "[ . 1 . ]" 3
20 1 16 PRO HA 1 18 VAL H . . 5.000 4.124 3.850 5.020 0.020 10 0 "[ . 1 . ]" 3
21 1 18 VAL HB 1 19 CYS H . . 5.000 4.427 4.197 4.490 . 0 0 "[ . 1 . ]" 3
22 1 17 THR H 1 18 VAL HB . . 5.000 5.178 4.620 5.593 0.593 11 3 "[ - * 1+ . ]" 3
23 1 31 ALA MB 1 32 TYR QB . . 5.500 3.558 3.371 4.049 . 0 0 "[ . 1 . ]" 3
24 1 19 CYS HB3 1 35 CYS HB2 . . 5.000 4.280 4.086 4.437 . 0 0 "[ . 1 . ]" 3
25 1 11 ILE MG 1 30 PRO QB . . 5.500 5.385 3.368 6.458 0.958 16 2 "[ - 1 .+ ]" 3
26 1 1 THR MG 1 18 VAL MG2 . . 6.000 4.365 3.929 4.558 . 0 0 "[ . 1 . ]" 3
27 1 5 TYR H 1 36 LEU QB . . 5.000 5.192 4.830 5.577 0.577 16 1 "[ . 1 .+ ]" 3
28 1 5 TYR H 1 36 LEU HG . . 5.000 4.441 3.038 6.041 1.041 4 4 "[ * +. * 1 .- ]" 3
29 1 19 CYS HB2 1 25 CYS H . . 5.000 3.699 3.198 4.145 . 0 0 "[ . 1 . ]" 3
30 1 35 CYS H 1 36 LEU QD . . 5.500 4.650 3.861 5.328 . 0 0 "[ . 1 . ]" 3
31 1 34 GLN QB 1 35 CYS H . . 5.000 3.633 3.497 3.759 . 0 0 "[ . 1 . ]" 3
32 1 5 TYR QB 1 35 CYS H . . 5.000 5.768 5.375 6.376 1.376 12 15 "[**-*.***** + *****]" 3
33 1 6 GLY H 1 35 CYS HB3 . . 5.000 4.244 3.654 4.665 . 0 0 "[ . 1 . ]" 3
34 1 35 CYS HB3 1 36 LEU H . . 5.000 4.115 3.842 4.341 . 0 0 "[ . 1 . ]" 3
35 1 35 CYS HB2 1 36 LEU H . . 5.000 4.538 4.485 4.600 . 0 0 "[ . 1 . ]" 3
36 1 29 ASN QB 1 31 ALA H . . 5.000 3.109 2.209 4.191 . 0 0 "[ . 1 . ]" 3
37 1 30 PRO QB 1 31 ALA H . . 5.000 3.212 2.440 3.989 . 0 0 "[ . 1 . ]" 3
38 1 26 GLN QG 1 27 VAL H . . 5.000 4.078 2.311 4.681 . 0 0 "[ . 1 . ]" 3
39 1 7 GLN H 1 7 GLN QG . . 5.000 3.957 3.435 4.073 . 0 0 "[ . 1 . ]" 3
40 1 28 LEU H 1 28 LEU MD1 . . 5.500 4.207 3.656 4.465 . 0 0 "[ . 1 . ]" 3
41 1 9 GLY HA3 1 13 TYR QD . . 5.500 4.738 3.806 5.452 . 0 0 "[ . 1 . ]" 3
42 1 7 GLN HA 1 32 TYR QE . . 5.500 5.955 4.761 6.836 1.336 4 12 "[***+.- * ** **.* *]" 3
43 1 7 GLN QB 1 8 CYS H . . 5.000 3.755 2.391 4.061 . 0 0 "[ . 1 . ]" 3
44 1 24 THR MG 1 26 GLN QE . . 5.500 3.476 2.130 4.826 . 0 0 "[ . 1 . ]" 3
45 1 24 THR HB 1 26 GLN QE . . 5.000 4.142 2.536 6.261 1.261 14 2 "[ . 1 - +. ]" 3
46 1 4 HIS HD2 1 23 THR HB . . 5.000 4.281 2.269 5.077 0.077 2 0 "[ . 1 . ]" 3
47 1 2 GLN H 1 18 VAL HB . . 5.000 4.116 3.893 4.354 . 0 0 "[ . 1 . ]" 3
48 1 31 ALA MB 1 32 TYR QD . . 6.000 5.093 4.573 5.466 . 0 0 "[ . 1 . ]" 3
49 1 7 GLN QB 1 9 GLY H . . 5.000 4.427 2.917 4.988 . 0 0 "[ . 1 . ]" 3
50 1 28 LEU H 1 33 SER QB . . 5.000 4.308 3.723 5.106 0.106 16 0 "[ . 1 . ]" 3
51 1 1 THR HA 1 18 VAL MG2 . . 5.500 4.851 4.414 5.345 . 0 0 "[ . 1 . ]" 3
52 1 1 THR HA 1 18 VAL HB . . 5.000 3.360 2.976 3.892 . 0 0 "[ . 1 . ]" 3
53 1 27 VAL MG2 1 30 PRO HA . . 5.500 4.086 3.370 5.522 0.022 16 0 "[ . 1 . ]" 3
54 1 7 GLN QG 1 32 TYR QB . . 5.000 5.041 4.440 5.843 0.843 13 4 "[*- . * + . ]" 3
55 1 7 GLN QE 1 32 TYR QD . . 5.500 4.565 3.390 6.205 0.705 16 1 "[ . 1 .+ ]" 3
56 1 2 GLN H 1 20 ALA H . . 5.000 4.119 3.566 4.689 . 0 0 "[ . 1 . ]" 3
57 1 13 TYR QD 1 14 SER H . . 5.500 3.154 2.847 3.434 . 0 0 "[ . 1 . ]" 3
58 1 18 VAL H 1 19 CYS H . . 5.000 4.087 3.823 4.489 . 0 0 "[ . 1 . ]" 3
59 1 5 TYR H 1 5 TYR QD . . 5.500 3.439 3.230 3.636 . 0 0 "[ . 1 . ]" 3
60 1 7 GLN QE 1 13 TYR H . . 5.000 4.360 3.244 5.584 0.584 1 1 "[+ . 1 . ]" 3
61 1 7 GLN QE 1 8 CYS H . . 5.000 5.355 4.386 6.486 1.486 15 8 "[ *** -1 * + **]" 3
62 1 32 TYR H 1 32 TYR QD . . 5.500 4.357 4.101 4.522 . 0 0 "[ . 1 . ]" 3
63 1 29 ASN H 1 33 SER HA . . 5.000 4.587 3.780 5.668 0.668 2 1 "[ + . 1 . ]" 3
64 1 30 PRO HA 1 32 TYR H . . 5.000 4.073 3.430 5.080 0.080 8 0 "[ . 1 . ]" 3
65 1 13 TYR QE 1 14 SER QB . . 5.500 4.879 4.464 5.834 0.334 1 0 "[ . 1 . ]" 3
66 1 2 GLN QE 1 16 PRO HG2 . . 5.000 3.881 2.772 5.537 0.537 16 1 "[ . 1 .+ ]" 3
67 1 2 GLN QE 1 16 PRO QD . . 5.000 3.001 1.923 4.413 . 0 0 "[ . 1 . ]" 3
68 1 28 LEU MD1 1 29 ASN QD . . 5.500 2.512 1.925 4.025 . 0 0 "[ . 1 . ]" 3
69 1 2 GLN HB3 1 20 ALA H . . 5.000 4.265 3.883 4.930 . 0 0 "[ . 1 . ]" 3
70 1 4 HIS HD2 1 36 LEU QB . . 5.000 4.751 3.968 5.192 0.192 2 0 "[ . 1 . ]" 3
71 1 4 HIS HD2 1 36 LEU HG . . 5.000 4.556 3.242 5.980 0.980 18 3 "[ *. 1 .- +]" 3
72 1 28 LEU H 1 32 TYR QB . . 5.000 4.030 2.851 4.739 . 0 0 "[ . 1 . ]" 3
73 1 8 CYS QB 1 17 THR MG . . 5.500 4.369 2.651 5.313 . 0 0 "[ . 1 . ]" 3
74 1 19 CYS HB2 1 35 CYS HB3 . . 5.000 4.257 3.485 4.485 . 0 0 "[ . 1 . ]" 3
75 1 5 TYR HA 1 36 LEU HG . . 5.000 4.097 2.880 5.826 0.826 8 2 "[ . + 1 .- ]" 3
76 1 8 CYS QB 1 25 CYS HB2 . . 5.000 3.684 3.297 4.423 . 0 0 "[ . 1 . ]" 3
77 1 3 SER HA 1 4 HIS HB2 . . 5.000 4.436 4.324 4.688 . 0 0 "[ . 1 . ]" 3
78 1 5 TYR HA 1 36 LEU QD . . 5.500 3.035 2.435 3.608 . 0 0 "[ . 1 . ]" 3
79 1 5 TYR QE 1 35 CYS H . . 5.500 7.844 7.253 8.633 3.133 10 18 [*********+*****-**] 3
80 1 5 TYR HA 1 35 CYS H . . 5.000 4.184 3.731 4.902 . 0 0 "[ . 1 . ]" 3
81 1 10 GLY QA 1 32 TYR H . . 5.000 3.869 3.459 4.583 . 0 0 "[ . 1 . ]" 3
82 1 31 ALA MB 1 32 TYR H . . 5.500 3.053 2.388 3.366 . 0 0 "[ . 1 . ]" 3
83 1 6 GLY H 1 36 LEU HA . . 5.500 6.509 5.326 7.433 1.933 13 14 "[****** **1* +*.**-]" 3
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