NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616048 |
5lah   |
34008 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lah
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 247
_Distance_constraint_stats_list.Viol_count 519
_Distance_constraint_stats_list.Viol_total 5221.775
_Distance_constraint_stats_list.Viol_max 10.677
_Distance_constraint_stats_list.Viol_rms 1.2087
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2114
_Distance_constraint_stats_list.Viol_average_violations_only 1.0061
_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 CYS 2.628 0.147 2 0 "[ . 1]"
1 2 TYR 102.536 10.553 4 10 [*-*+******]
1 3 PRO 0.018 0.005 6 0 "[ . 1]"
1 4 GLY 0.180 0.024 5 0 "[ . 1]"
1 5 GLN 2.826 0.268 5 0 "[ . 1]"
1 6 PRO 3.119 0.268 5 0 "[ . 1]"
1 7 GLY 0.400 0.111 2 0 "[ . 1]"
1 8 CYS 2.628 0.147 2 0 "[ . 1]"
1 9 GLY 0.683 0.109 10 0 "[ . 1]"
1 10 HIS 0.000 0.000 . 0 "[ . 1]"
1 11 CYS 54.005 5.218 1 10 [+*******-*]
1 12 SER 1.335 0.142 5 0 "[ . 1]"
1 13 ARG 105.910 10.677 2 10 [*+******-*]
1 14 PRO 5.815 0.583 2 10 [*+******-*]
1 15 ASN 131.663 10.553 4 10 [***+****-*]
1 16 TYR 2.396 0.134 5 0 "[ . 1]"
1 17 CYS 3.280 0.134 5 0 "[ . 1]"
1 18 GLU 1.429 0.115 9 0 "[ . 1]"
1 19 GLY 0.000 0.000 . 0 "[ . 1]"
1 20 ALA 1.389 0.436 9 0 "[ . 1]"
1 21 ARG 1.796 0.436 9 0 "[ . 1]"
1 22 CYS 2.403 0.115 6 0 "[ . 1]"
1 23 GLU 0.502 0.086 6 0 "[ . 1]"
1 24 SER 0.716 0.174 1 0 "[ . 1]"
1 25 GLY 0.776 0.174 1 0 "[ . 1]"
1 26 PHE 1.744 0.097 3 0 "[ . 1]"
1 27 HIS 0.617 0.071 9 0 "[ . 1]"
1 28 ASP 88.738 7.163 5 10 [****+-****]
1 29 CYS 12.714 1.031 5 10 [****+****-]
1 30 GLY 30.543 3.111 9 10 [****-***+*]
1 31 SER 0.090 0.028 9 0 "[ . 1]"
1 32 ASP 0.085 0.028 9 0 "[ . 1]"
1 33 HIS 47.333 3.111 9 10 [*******-+*]
1 34 TRP 70.133 7.163 5 10 [****+***-*]
1 35 CYS 81.119 7.949 2 10 [*+******-*]
1 36 ASP 8.585 0.684 3 10 [*-+*******]
1 37 ALA 7.740 0.684 3 10 [*-+*******]
1 38 SER 0.224 0.116 3 0 "[ . 1]"
1 39 GLY 0.314 0.040 2 0 "[ . 1]"
1 40 ASP 0.524 0.116 3 0 "[ . 1]"
1 41 ARG 157.548 10.677 2 10 [*+******-*]
1 42 CYS 3.097 0.220 3 0 "[ . 1]"
1 43 CYS 3.325 0.115 6 0 "[ . 1]"
1 44 CYS 99.234 7.949 2 10 [*+***-****]
1 45 ALA 0.063 0.013 3 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 39 GLY H 1 39 GLY HA2 . . 2.950 2.773 2.750 2.919 . 0 0 "[ . 1]" 1
2 1 39 GLY HA2 1 40 ASP H . . 3.940 3.452 3.440 3.455 . 0 0 "[ . 1]" 1
3 1 9 GLY H 1 33 HIS HA . . 3.200 2.466 2.393 2.561 . 0 0 "[ . 1]" 1
4 1 33 HIS H 1 33 HIS QB . . 3.480 2.848 2.810 2.866 . 0 0 "[ . 1]" 1
5 1 17 CYS HB3 1 18 GLU H . . 3.810 3.256 3.203 3.327 . 0 0 "[ . 1]" 1
6 1 41 ARG QB 1 42 CYS H . . 3.680 3.126 3.081 3.190 . 0 0 "[ . 1]" 1
7 1 41 ARG H 1 41 ARG QB . . 3.300 3.002 2.995 3.010 . 0 0 "[ . 1]" 1
8 1 1 CYS QB 1 2 TYR H . . 2.940 2.518 2.203 2.701 . 0 0 "[ . 1]" 1
9 1 7 GLY HA2 1 8 CYS H . . 3.890 3.415 3.247 3.494 . 0 0 "[ . 1]" 1
10 1 24 SER QB 1 25 GLY H . . 3.820 3.836 3.720 3.882 0.062 8 0 "[ . 1]" 1
11 1 24 SER H 1 24 SER QB . . 2.770 2.215 2.067 2.594 . 0 0 "[ . 1]" 1
12 1 30 GLY H 1 31 SER H . . 3.250 2.779 2.761 2.790 . 0 0 "[ . 1]" 1
13 1 33 HIS HA 1 34 TRP H . . 2.820 2.140 2.139 2.143 . 0 0 "[ . 1]" 1
14 1 29 CYS H 1 42 CYS H . . 4.910 5.102 5.066 5.130 0.220 3 0 "[ . 1]" 1
15 1 19 GLY QA 1 20 ALA H . . 3.700 2.902 2.864 2.919 . 0 0 "[ . 1]" 1
16 1 2 TYR H 1 15 ASN QD . . 3.660 13.903 13.504 14.213 10.553 4 10 [*-*+******] 1
17 1 30 GLY QA 1 33 HIS H . . 3.610 3.133 3.059 3.169 . 0 0 "[ . 1]" 1
18 1 30 GLY H 1 30 GLY QA . . 2.760 2.192 2.191 2.193 . 0 0 "[ . 1]" 1
19 1 23 GLU H 1 26 PHE H . . 3.950 3.986 3.944 4.036 0.086 6 0 "[ . 1]" 1
20 1 27 HIS H 1 44 CYS H . . 3.150 2.907 2.636 3.161 0.011 7 0 "[ . 1]" 1
21 1 26 PHE QD 1 27 HIS H . . 3.730 3.745 3.705 3.779 0.049 4 0 "[ . 1]" 1
22 1 27 HIS H 1 27 HIS HB3 . . 3.860 3.484 3.406 3.545 . 0 0 "[ . 1]" 1
23 1 27 HIS HB3 1 28 ASP H . . 3.900 3.912 3.812 3.971 0.071 9 0 "[ . 1]" 1
24 1 35 CYS HA 1 36 ASP H . . 2.610 2.495 2.451 2.612 0.002 3 0 "[ . 1]" 1
25 1 37 ALA MB 1 39 GLY H . . 3.910 3.727 2.947 3.841 . 0 0 "[ . 1]" 1
26 1 37 ALA H 1 37 ALA MB . . 2.780 2.259 2.219 2.337 . 0 0 "[ . 1]" 1
27 1 37 ALA MB 1 38 SER H . . 3.430 3.171 2.788 3.249 . 0 0 "[ . 1]" 1
28 1 37 ALA MB 1 40 ASP H . . 3.930 3.217 3.079 3.255 . 0 0 "[ . 1]" 1
29 1 16 TYR QB 1 17 CYS H . . 2.880 2.082 2.022 2.136 . 0 0 "[ . 1]" 1
30 1 16 TYR H 1 16 TYR QB . . 3.320 3.052 3.011 3.080 . 0 0 "[ . 1]" 1
31 1 27 HIS H 1 27 HIS HB2 . . 3.940 3.714 3.681 3.738 . 0 0 "[ . 1]" 1
32 1 27 HIS HB2 1 28 ASP H . . 3.280 3.192 3.009 3.322 0.042 6 0 "[ . 1]" 1
33 1 27 HIS HA 1 28 ASP H . . 2.660 2.177 2.156 2.216 . 0 0 "[ . 1]" 1
34 1 9 GLY HA2 1 10 HIS H . . 2.820 2.584 2.568 2.609 . 0 0 "[ . 1]" 1
35 1 11 CYS H 1 12 SER H . . 4.490 4.624 4.617 4.632 0.142 5 0 "[ . 1]" 1
36 1 39 GLY H 1 40 ASP H . . 3.170 1.785 1.649 1.818 . 0 0 "[ . 1]" 1
37 1 14 PRO HA 1 15 ASN H . . 2.610 3.185 3.181 3.193 0.583 2 10 [*+******-*] 1
38 1 31 SER H 1 32 ASP H . . 3.280 3.256 3.162 3.308 0.028 9 0 "[ . 1]" 1
39 1 43 CYS HB2 1 44 CYS H . . 4.890 4.033 3.792 4.272 . 0 0 "[ . 1]" 1
40 1 43 CYS H 1 43 CYS HB2 . . 2.840 2.341 2.312 2.380 . 0 0 "[ . 1]" 1
41 1 16 TYR H 1 43 CYS HB2 . . 4.000 3.527 3.259 3.744 . 0 0 "[ . 1]" 1
42 1 6 PRO HA 1 7 GLY H . . 2.640 2.299 2.160 2.394 . 0 0 "[ . 1]" 1
43 1 36 ASP HB2 1 37 ALA H . . 2.770 2.836 2.776 2.851 0.081 7 0 "[ . 1]" 1
44 1 8 CYS QB 1 9 GLY H . . 4.040 3.163 3.039 3.322 . 0 0 "[ . 1]" 1
45 1 36 ASP H 1 36 ASP HB2 . . 3.080 2.271 2.260 2.285 . 0 0 "[ . 1]" 1
46 1 28 ASP QB 1 29 CYS H . . 4.280 3.857 3.846 3.880 . 0 0 "[ . 1]" 1
47 1 28 ASP H 1 28 ASP QB . . 2.830 2.201 2.182 2.221 . 0 0 "[ . 1]" 1
48 1 17 CYS HA 1 43 CYS H . . 3.980 3.493 3.426 3.549 . 0 0 "[ . 1]" 1
49 1 17 CYS HA 1 18 GLU H . . 2.670 2.178 2.163 2.189 . 0 0 "[ . 1]" 1
50 1 35 CYS H 1 35 CYS QB . . 2.870 2.305 2.285 2.320 . 0 0 "[ . 1]" 1
51 1 35 CYS QB 1 36 ASP H . . 3.210 2.235 1.993 2.334 . 0 0 "[ . 1]" 1
52 1 42 CYS H 1 42 CYS QB . . 2.730 2.176 2.152 2.229 . 0 0 "[ . 1]" 1
53 1 42 CYS QB 1 43 CYS H . . 4.290 3.241 3.191 3.301 . 0 0 "[ . 1]" 1
54 1 4 GLY HA3 1 5 GLN H . . 4.170 3.355 3.284 3.423 . 0 0 "[ . 1]" 1
55 1 4 GLY H 1 4 GLY HA3 . . 2.930 2.948 2.942 2.954 0.024 5 0 "[ . 1]" 1
56 1 34 TRP HE3 1 35 CYS H . . 3.800 3.633 3.561 3.718 . 0 0 "[ . 1]" 1
57 1 36 ASP H 1 36 ASP HB3 . . 3.430 3.544 3.539 3.551 0.121 6 0 "[ . 1]" 1
58 1 15 ASN H 1 15 ASN QB . . 2.830 2.693 2.668 2.716 . 0 0 "[ . 1]" 1
59 1 15 ASN QB 1 29 CYS H . . 4.900 5.700 5.544 5.931 1.031 5 10 [****+****-] 1
60 1 15 ASN QB 1 16 TYR H . . 3.180 2.865 2.845 2.888 . 0 0 "[ . 1]" 1
61 1 7 GLY H 1 8 CYS H . . 3.220 2.266 1.804 2.398 . 0 0 "[ . 1]" 1
62 1 20 ALA HA 1 21 ARG H . . 3.760 3.338 2.825 3.561 . 0 0 "[ . 1]" 1
63 1 9 GLY HA3 1 10 HIS H . . 3.280 2.541 2.518 2.557 . 0 0 "[ . 1]" 1
64 1 9 GLY H 1 9 GLY HA3 . . 2.860 2.794 2.732 2.827 . 0 0 "[ . 1]" 1
65 1 22 CYS H 1 22 CYS QB . . 2.920 2.630 2.541 2.736 . 0 0 "[ . 1]" 1
66 1 22 CYS QB 1 23 GLU H . . 3.450 2.686 2.496 2.878 . 0 0 "[ . 1]" 1
67 1 11 CYS H 1 11 CYS QB . . 2.950 2.452 2.398 2.548 . 0 0 "[ . 1]" 1
68 1 11 CYS QB 1 12 SER H . . 4.080 2.397 2.352 2.456 . 0 0 "[ . 1]" 1
69 1 12 SER HA 1 13 ARG H . . 2.690 2.264 2.250 2.284 . 0 0 "[ . 1]" 1
70 1 40 ASP HB3 1 41 ARG H . . 3.490 3.313 3.280 3.353 . 0 0 "[ . 1]" 1
71 1 7 GLY H 1 7 GLY HA3 . . 3.070 2.945 2.928 2.954 . 0 0 "[ . 1]" 1
72 1 7 GLY HA3 1 8 CYS H . . 3.640 3.071 2.955 3.306 . 0 0 "[ . 1]" 1
73 1 32 ASP H 1 33 HIS H . . 2.920 2.719 2.656 2.742 . 0 0 "[ . 1]" 1
74 1 29 CYS H 1 44 CYS H . . 3.390 3.296 2.963 3.483 0.093 1 0 "[ . 1]" 1
75 1 30 GLY H 1 41 ARG QH1 . . 3.970 3.242 2.847 3.747 . 0 0 "[ . 1]" 1
76 1 18 GLU QB 1 20 ALA H . . 3.750 3.743 3.660 3.780 0.030 1 0 "[ . 1]" 1
77 1 30 GLY QA 1 42 CYS H . . 4.060 2.431 2.281 2.577 . 0 0 "[ . 1]" 1
78 1 41 ARG HA 1 42 CYS H . . 2.780 2.168 2.154 2.177 . 0 0 "[ . 1]" 1
79 1 41 ARG H 1 41 ARG HA . . 3.020 2.922 2.919 2.925 . 0 0 "[ . 1]" 1
80 1 2 TYR H 1 5 GLN HG2 . . 3.530 3.409 3.305 3.560 0.030 4 0 "[ . 1]" 1
81 1 5 GLN H 1 5 GLN HG2 . . 3.920 3.187 3.119 3.303 . 0 0 "[ . 1]" 1
82 1 31 SER H 1 31 SER QB . . 2.930 2.493 2.067 2.935 0.005 8 0 "[ . 1]" 1
83 1 31 SER QB 1 32 ASP H . . 3.630 2.197 1.870 2.742 . 0 0 "[ . 1]" 1
84 1 13 ARG HA 1 41 ARG H . . 3.540 14.129 14.056 14.217 10.677 2 10 [*+******-*] 1
85 1 26 PHE H 1 26 PHE HB2 . . 2.750 2.508 2.417 2.715 . 0 0 "[ . 1]" 1
86 1 26 PHE HB2 1 27 HIS H . . 4.210 3.426 3.297 3.685 . 0 0 "[ . 1]" 1
87 1 23 GLU H 1 26 PHE HB2 . . 3.780 2.819 2.466 3.172 . 0 0 "[ . 1]" 1
88 1 45 ALA H 1 45 ALA MB . . 2.820 2.177 2.167 2.183 . 0 0 "[ . 1]" 1
89 1 21 ARG HB3 1 22 CYS H . . 3.270 3.291 3.254 3.316 0.046 1 0 "[ . 1]" 1
90 1 21 ARG H 1 21 ARG HB3 . . 3.510 3.534 3.495 3.564 0.054 4 0 "[ . 1]" 1
91 1 8 CYS H 1 8 CYS QB . . 3.200 2.433 2.329 2.635 . 0 0 "[ . 1]" 1
92 1 2 TYR H 1 2 TYR QB . . 3.080 2.196 2.122 2.459 . 0 0 "[ . 1]" 1
93 1 34 TRP HA 1 35 CYS H . . 2.610 2.467 2.418 2.501 . 0 0 "[ . 1]" 1
94 1 16 TYR H 1 43 CYS H . . 3.170 2.980 2.929 3.037 . 0 0 "[ . 1]" 1
95 1 18 GLU QG 1 20 ALA H . . 3.110 2.600 2.447 2.715 . 0 0 "[ . 1]" 1
96 1 26 PHE HB3 1 27 HIS H . . 3.080 2.175 2.068 2.447 . 0 0 "[ . 1]" 1
97 1 26 PHE HB3 1 44 CYS H . . 4.010 3.532 3.176 3.891 . 0 0 "[ . 1]" 1
98 1 29 CYS H 1 30 GLY H . . 2.810 2.441 2.290 2.550 . 0 0 "[ . 1]" 1
99 1 2 TYR H 1 5 GLN QB . . 3.300 2.923 2.599 3.081 . 0 0 "[ . 1]" 1
100 1 5 GLN H 1 5 GLN QB . . 2.550 2.397 2.290 2.433 . 0 0 "[ . 1]" 1
101 1 23 GLU HA 1 24 SER H . . 2.720 2.415 2.346 2.494 . 0 0 "[ . 1]" 1
102 1 18 GLU HA 1 19 GLY H . . 2.650 2.164 2.143 2.187 . 0 0 "[ . 1]" 1
103 1 15 ASN H 1 15 ASN QD . . 3.760 3.422 3.392 3.447 . 0 0 "[ . 1]" 1
104 1 36 ASP HA 1 37 ALA H . . 2.860 3.530 3.527 3.544 0.684 3 10 [*-+*******] 1
105 1 40 ASP HA 1 41 ARG H . . 2.650 2.164 2.156 2.170 . 0 0 "[ . 1]" 1
106 1 16 TYR HA 1 17 CYS H . . 2.550 2.645 2.614 2.684 0.134 5 0 "[ . 1]" 1
107 1 34 TRP QB 1 35 CYS H . . 3.110 2.306 2.231 2.412 . 0 0 "[ . 1]" 1
108 1 13 ARG H 1 13 ARG HG2 . . 3.480 2.742 2.223 3.441 . 0 0 "[ . 1]" 1
109 1 3 PRO HA 1 5 GLN H . . 4.280 3.947 3.806 3.988 . 0 0 "[ . 1]" 1
110 1 3 PRO HA 1 4 GLY H . . 2.730 2.379 2.222 2.418 . 0 0 "[ . 1]" 1
111 1 6 PRO HB2 1 7 GLY H . . 4.130 4.094 3.747 4.241 0.111 2 0 "[ . 1]" 1
112 1 21 ARG HA 1 22 CYS H . . 2.570 2.208 2.157 2.244 . 0 0 "[ . 1]" 1
113 1 26 PHE HA 1 27 HIS H . . 2.790 2.528 2.396 2.586 . 0 0 "[ . 1]" 1
114 1 4 GLY HA2 1 5 GLN H . . 3.800 3.185 3.091 3.270 . 0 0 "[ . 1]" 1
115 1 21 ARG H 1 21 ARG HB2 . . 3.210 2.842 2.331 2.977 . 0 0 "[ . 1]" 1
116 1 38 SER H 1 38 SER QB . . 2.830 2.437 2.123 2.730 . 0 0 "[ . 1]" 1
117 1 11 CYS HA 1 12 SER H . . 2.620 2.423 2.382 2.453 . 0 0 "[ . 1]" 1
118 1 39 GLY H 1 39 GLY HA3 . . 2.820 2.834 2.648 2.860 0.040 2 0 "[ . 1]" 1
119 1 39 GLY HA3 1 40 ASP H . . 3.730 3.039 3.033 3.062 . 0 0 "[ . 1]" 1
120 1 40 ASP HB2 1 41 ARG H . . 4.650 4.368 4.352 4.386 . 0 0 "[ . 1]" 1
121 1 40 ASP H 1 40 ASP HB2 . . 2.860 2.212 2.200 2.226 . 0 0 "[ . 1]" 1
122 1 44 CYS HA 1 45 ALA H . . 2.610 2.165 2.157 2.175 . 0 0 "[ . 1]" 1
123 1 28 ASP HA 1 44 CYS H . . 4.590 3.730 3.603 3.902 . 0 0 "[ . 1]" 1
124 1 28 ASP HA 1 29 CYS H . . 2.600 2.142 2.140 2.147 . 0 0 "[ . 1]" 1
125 1 32 ASP HA 1 33 HIS H . . 3.740 2.911 2.885 2.947 . 0 0 "[ . 1]" 1
126 1 24 SER HA 1 25 GLY H . . 2.680 2.454 2.235 2.854 0.174 1 0 "[ . 1]" 1
127 1 31 SER HA 1 32 ASP H . . 4.200 3.559 3.554 3.567 . 0 0 "[ . 1]" 1
128 1 42 CYS H 1 42 CYS HA . . 3.120 2.881 2.879 2.882 . 0 0 "[ . 1]" 1
129 1 42 CYS HA 1 43 CYS H . . 2.500 2.156 2.149 2.167 . 0 0 "[ . 1]" 1
130 1 27 HIS H 1 43 CYS HB3 . . 4.780 3.548 3.461 3.652 . 0 0 "[ . 1]" 1
131 1 43 CYS HB3 1 44 CYS H . . 3.970 2.830 2.489 3.184 . 0 0 "[ . 1]" 1
132 1 43 CYS H 1 43 CYS HB3 . . 3.640 3.591 3.572 3.620 . 0 0 "[ . 1]" 1
133 1 29 CYS HB3 1 44 CYS H . . 4.550 3.708 3.351 4.035 . 0 0 "[ . 1]" 1
134 1 29 CYS H 1 29 CYS HB3 . . 3.990 3.234 3.170 3.268 . 0 0 "[ . 1]" 1
135 1 34 TRP H 1 34 TRP QB . . 3.370 3.106 3.098 3.116 . 0 0 "[ . 1]" 1
136 1 5 GLN H 1 8 CYS QB . . 3.850 3.208 2.988 3.517 . 0 0 "[ . 1]" 1
137 1 25 GLY HA3 1 26 PHE H . . 3.640 3.069 2.857 3.396 . 0 0 "[ . 1]" 1
138 1 25 GLY H 1 25 GLY HA3 . . 2.920 2.848 2.644 2.949 0.029 7 0 "[ . 1]" 1
139 1 41 ARG H 1 41 ARG HG2 . . 3.180 2.243 1.893 3.339 0.159 7 0 "[ . 1]" 1
140 1 43 CYS HA 1 44 CYS H . . 2.640 2.278 2.174 2.382 . 0 0 "[ . 1]" 1
141 1 43 CYS H 1 43 CYS HA . . 3.060 2.929 2.922 2.937 . 0 0 "[ . 1]" 1
142 1 14 PRO QD 1 15 ASN H . . 3.640 3.171 3.155 3.179 . 0 0 "[ . 1]" 1
143 1 29 CYS HA 1 31 SER H . . 3.880 2.970 2.956 2.982 . 0 0 "[ . 1]" 1
144 1 29 CYS HA 1 30 GLY H . . 3.470 2.986 2.961 3.022 . 0 0 "[ . 1]" 1
145 1 10 HIS H 1 10 HIS QB . . 2.780 2.332 2.105 2.720 . 0 0 "[ . 1]" 1
146 1 16 TYR QD 1 17 CYS H . . 3.680 2.493 2.263 2.653 . 0 0 "[ . 1]" 1
147 1 16 TYR H 1 16 TYR QD . . 3.250 2.479 2.426 2.546 . 0 0 "[ . 1]" 1
148 1 22 CYS HA 1 23 GLU H . . 2.580 2.300 2.220 2.380 . 0 0 "[ . 1]" 1
149 1 38 SER HA 1 39 GLY H . . 2.800 2.392 2.348 2.743 . 0 0 "[ . 1]" 1
150 1 38 SER HA 1 40 ASP H . . 3.980 4.002 3.982 4.096 0.116 3 0 "[ . 1]" 1
151 1 1 CYS HA 1 2 TYR H . . 3.020 2.365 2.284 2.534 . 0 0 "[ . 1]" 1
152 1 5 GLN H 1 5 GLN HG3 . . 3.680 2.579 2.412 2.872 . 0 0 "[ . 1]" 1
153 1 17 CYS H 1 17 CYS HB2 . . 2.670 2.190 2.173 2.206 . 0 0 "[ . 1]" 1
154 1 10 HIS HA 1 11 CYS H . . 2.590 2.141 2.139 2.143 . 0 0 "[ . 1]" 1
155 1 27 HIS H 1 44 CYS QB . . 4.120 3.924 3.842 4.001 . 0 0 "[ . 1]" 1
156 1 44 CYS H 1 44 CYS QB . . 2.970 2.648 2.568 2.723 . 0 0 "[ . 1]" 1
157 1 36 ASP HB3 1 37 ALA H . . 3.360 3.355 3.228 3.388 0.028 2 0 "[ . 1]" 1
158 1 37 ALA HA 1 38 SER H . . 2.630 2.152 2.142 2.229 . 0 0 "[ . 1]" 1
159 1 13 ARG H 1 13 ARG HB2 . . 2.620 2.491 2.342 2.630 0.010 6 0 "[ . 1]" 1
160 1 4 GLY H 1 5 GLN H . . 3.050 1.834 1.773 2.123 . 0 0 "[ . 1]" 1
161 1 8 CYS HA 1 9 GLY H . . 2.780 2.401 2.299 2.485 . 0 0 "[ . 1]" 1
162 1 20 ALA H 1 20 ALA MB . . 2.920 2.497 2.404 2.570 . 0 0 "[ . 1]" 1
163 1 20 ALA MB 1 21 ARG H . . 2.730 1.982 1.871 2.119 . 0 0 "[ . 1]" 1
164 1 44 CYS QB 1 45 ALA H . . 3.260 3.093 3.042 3.137 . 0 0 "[ . 1]" 1
165 1 28 ASP H 1 44 CYS QB . . 4.320 6.149 6.032 6.294 1.974 5 10 [****+-****] 1
166 1 16 TYR QE 1 23 GLU H . . 3.840 3.564 3.263 3.816 . 0 0 "[ . 1]" 1
167 1 20 ALA H 1 21 ARG H . . 3.830 3.127 2.565 4.266 0.436 9 0 "[ . 1]" 1
168 1 23 GLU QG 1 26 PHE QD . . 3.980 3.474 1.846 3.988 0.008 5 0 "[ . 1]" 1
169 1 16 TYR QD 1 26 PHE HZ . . 4.780 4.643 4.438 4.789 0.009 4 0 "[ . 1]" 1
170 1 26 PHE QE 1 45 ALA HA . . 4.240 4.140 4.058 4.223 . 0 0 "[ . 1]" 1
171 1 29 CYS HB2 1 33 HIS HE1 . . 3.230 3.298 3.275 3.333 0.103 2 0 "[ . 1]" 1
172 1 16 TYR QE 1 26 PHE HB2 . . 3.990 2.946 2.614 3.331 . 0 0 "[ . 1]" 1
173 1 17 CYS HA 1 42 CYS HA . . 3.420 2.445 2.356 2.549 . 0 0 "[ . 1]" 1
174 1 16 TYR QE 1 23 GLU QG . . 3.370 3.361 3.236 3.423 0.053 1 0 "[ . 1]" 1
175 1 2 TYR HA 1 3 PRO QD . . 2.600 2.124 2.098 2.180 . 0 0 "[ . 1]" 1
176 1 37 ALA MB 1 40 ASP HB2 . . 3.140 3.170 3.167 3.176 0.036 3 0 "[ . 1]" 1
177 1 23 GLU QB 1 26 PHE QD . . 3.800 2.885 2.145 3.792 . 0 0 "[ . 1]" 1
178 1 15 ASN HA 1 44 CYS HA . . 3.160 1.815 1.803 1.833 . 0 0 "[ . 1]" 1
179 1 9 GLY QA 1 34 TRP HH2 . . 3.020 3.025 3.018 3.031 0.011 3 0 "[ . 1]" 1
180 1 35 CYS QB 1 40 ASP HB2 . . 2.570 1.853 1.839 1.869 . 0 0 "[ . 1]" 1
181 1 26 PHE QD 1 45 ALA MB . . 3.670 2.579 2.524 2.667 . 0 0 "[ . 1]" 1
182 1 14 PRO HB2 1 45 ALA MB . . 3.280 1.678 1.669 1.690 . 0 0 "[ . 1]" 1
183 1 14 PRO HG3 1 45 ALA MB . . 3.040 3.046 3.041 3.053 0.013 3 0 "[ . 1]" 1
184 1 26 PHE HZ 1 45 ALA MB . . 3.640 3.262 3.107 3.366 . 0 0 "[ . 1]" 1
185 1 14 PRO HG2 1 45 ALA MB . . 3.540 2.969 2.924 2.994 . 0 0 "[ . 1]" 1
186 1 26 PHE QE 1 45 ALA MB . . 3.160 2.179 2.048 2.255 . 0 0 "[ . 1]" 1
187 1 27 HIS HD2 1 29 CYS HB3 . . 3.690 2.742 2.581 2.911 . 0 0 "[ . 1]" 1
188 1 8 CYS QB 1 34 TRP HD1 . . 3.560 3.052 2.755 3.350 . 0 0 "[ . 1]" 1
189 1 29 CYS HB3 1 44 CYS QB . . 2.900 2.843 2.741 2.896 . 0 0 "[ . 1]" 1
190 1 22 CYS QB 1 27 HIS HA . . 4.070 3.257 3.112 3.376 . 0 0 "[ . 1]" 1
191 1 26 PHE HB3 1 43 CYS HB3 . . 2.570 2.520 2.300 2.604 0.034 10 0 "[ . 1]" 1
192 1 11 CYS QB 1 42 CYS QB . . 2.730 1.824 1.798 1.844 . 0 0 "[ . 1]" 1
193 1 11 CYS QB 1 33 HIS QB . . 3.130 1.781 1.737 1.814 . 0 0 "[ . 1]" 1
194 1 16 TYR QE 1 26 PHE QD . . 3.600 2.486 2.305 2.757 . 0 0 "[ . 1]" 1
195 1 26 PHE QD 1 44 CYS HA . . 3.720 3.332 3.235 3.477 . 0 0 "[ . 1]" 1
196 1 5 GLN HG2 1 6 PRO HD3 . . 4.120 4.119 3.884 4.157 0.037 2 0 "[ . 1]" 1
197 1 26 PHE QD 1 45 ALA HA . . 3.660 2.933 2.767 3.024 . 0 0 "[ . 1]" 1
198 1 26 PHE HA 1 45 ALA HA . . 3.190 1.962 1.938 1.984 . 0 0 "[ . 1]" 1
199 1 26 PHE HB2 1 43 CYS HB3 . . 3.230 3.297 3.261 3.327 0.097 3 0 "[ . 1]" 1
200 1 26 PHE QD 1 43 CYS HB3 . . 3.430 3.430 3.290 3.493 0.063 3 0 "[ . 1]" 1
201 1 22 CYS QB 1 43 CYS HB3 . . 2.910 2.811 2.578 2.915 0.005 2 0 "[ . 1]" 1
202 1 16 TYR QE 1 43 CYS HB3 . . 3.670 2.850 2.732 3.041 . 0 0 "[ . 1]" 1
203 1 16 TYR QE 1 18 GLU HG2 . . 3.430 3.471 3.456 3.480 0.050 10 0 "[ . 1]" 1
204 1 15 ASN HA 1 16 TYR QD . . 4.230 3.224 3.128 3.397 . 0 0 "[ . 1]" 1
205 1 9 GLY HA3 1 33 HIS HD2 . . 4.080 4.143 4.114 4.189 0.109 10 0 "[ . 1]" 1
206 1 2 TYR QD 1 3 PRO QD . . 3.940 2.573 1.789 2.710 . 0 0 "[ . 1]" 1
207 1 19 GLY QA 1 40 ASP HA . . 2.900 2.379 2.272 2.467 . 0 0 "[ . 1]" 1
208 1 18 GLU HG2 1 22 CYS HA . . 2.990 2.096 1.992 2.215 . 0 0 "[ . 1]" 1
209 1 3 PRO HA 1 34 TRP HD1 . . 3.810 3.811 3.806 3.815 0.005 6 0 "[ . 1]" 1
210 1 16 TYR QD 1 26 PHE QD . . 3.390 2.760 2.578 2.881 . 0 0 "[ . 1]" 1
211 1 16 TYR QD 1 26 PHE QE . . 3.350 2.803 2.666 2.929 . 0 0 "[ . 1]" 1
212 1 5 GLN QB 1 8 CYS QB . . 3.290 2.566 2.291 2.867 . 0 0 "[ . 1]" 1
213 1 5 GLN QB 1 6 PRO HD3 . . 3.060 3.306 3.299 3.328 0.268 5 0 "[ . 1]" 1
214 1 30 GLY QA 1 33 HIS HD2 . . 3.340 6.394 6.264 6.451 3.111 9 10 [****-***+*] 1
215 1 35 CYS QB 1 40 ASP HB3 . . 3.400 2.145 2.085 2.183 . 0 0 "[ . 1]" 1
216 1 8 CYS HA 1 32 ASP HA . . 3.740 2.598 2.404 2.754 . 0 0 "[ . 1]" 1
217 1 5 GLN HA 1 6 PRO HD2 . . 2.440 2.436 2.422 2.478 0.038 8 0 "[ . 1]" 1
218 1 5 GLN HA 1 6 PRO HB3 . . 4.920 4.852 4.849 4.861 . 0 0 "[ . 1]" 1
219 1 5 GLN HA 1 6 PRO HD3 . . 2.840 2.313 2.307 2.332 . 0 0 "[ . 1]" 1
220 1 16 TYR QD 1 18 GLU QB . . 3.780 3.871 3.848 3.895 0.115 9 0 "[ . 1]" 1
221 1 11 CYS HA 1 41 ARG QB . . 3.970 9.120 9.093 9.188 5.218 1 10 [+*******-*] 1
222 1 11 CYS HA 1 15 ASN QB . . 3.880 3.570 3.505 3.641 . 0 0 "[ . 1]" 1
223 1 35 CYS QB 1 44 CYS HA . . 3.070 10.948 10.887 11.019 7.949 2 10 [*+******-*] 1
224 1 33 HIS QB 1 33 HIS HD2 . . 3.190 3.024 2.977 3.061 . 0 0 "[ . 1]" 1
225 1 15 ASN QB 1 33 HIS QB . . 2.650 4.198 4.131 4.281 1.631 1 10 [+******-**] 1
226 1 28 ASP QB 1 34 TRP QB . . 2.910 9.916 9.795 10.073 7.163 5 10 [****+***-*] 1
227 1 16 TYR QE 1 18 GLU HA . . 3.960 3.368 3.155 3.510 . 0 0 "[ . 1]" 1
228 1 16 TYR QE 1 43 CYS HB2 . . 3.480 2.824 2.749 2.884 . 0 0 "[ . 1]" 1
229 1 16 TYR QD 1 43 CYS HB2 . . 3.890 3.439 3.262 3.600 . 0 0 "[ . 1]" 1
230 1 27 HIS HB2 1 27 HIS HD2 . . 3.460 2.856 2.835 2.880 . 0 0 "[ . 1]" 1
231 1 16 TYR QE 1 26 PHE QE . . 3.940 3.548 3.357 3.763 . 0 0 "[ . 1]" 1
232 1 28 ASP HA 1 43 CYS HA . . 3.500 2.593 2.454 2.831 . 0 0 "[ . 1]" 1
233 1 29 CYS SG 1 44 CYS SG . . 2.000 2.012 1.991 2.084 0.084 7 0 "[ . 1]" 1
234 1 29 CYS SG 1 44 CYS CB . . 3.000 3.067 3.002 3.105 0.105 7 0 "[ . 1]" 1
235 1 29 CYS CB 1 44 CYS SG . . 3.000 3.094 3.058 3.105 0.105 9 0 "[ . 1]" 1
236 1 22 CYS SG 1 43 CYS SG . . 2.000 1.994 1.990 1.998 . 0 0 "[ . 1]" 1
237 1 22 CYS SG 1 43 CYS CB . . 3.000 3.107 3.103 3.112 0.112 7 0 "[ . 1]" 1
238 1 22 CYS CB 1 43 CYS SG . . 3.000 3.108 3.102 3.115 0.115 6 0 "[ . 1]" 1
239 1 1 CYS SG 1 8 CYS SG . . 2.000 1.957 1.943 1.968 . 0 0 "[ . 1]" 1
240 1 1 CYS SG 1 8 CYS CB . . 3.000 3.132 3.126 3.142 0.142 10 0 "[ . 1]" 1
241 1 1 CYS CB 1 8 CYS SG . . 3.000 3.130 3.117 3.147 0.147 2 0 "[ . 1]" 1
242 1 11 CYS SG 1 42 CYS SG . . 2.000 2.117 2.110 2.125 0.125 4 0 "[ . 1]" 1
243 1 11 CYS SG 1 42 CYS CB . . 3.000 2.994 2.987 2.998 . 0 0 "[ . 1]" 1
244 1 11 CYS CB 1 42 CYS SG . . 3.000 2.966 2.958 2.975 . 0 0 "[ . 1]" 1
245 1 17 CYS SG 1 35 CYS SG . . 2.000 2.121 2.114 2.129 0.129 7 0 "[ . 1]" 1
246 1 17 CYS SG 1 35 CYS CB . . 3.000 3.113 3.106 3.119 0.119 2 0 "[ . 1]" 1
247 1 17 CYS CB 1 35 CYS SG . . 3.000 2.951 2.944 2.959 . 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 56
_Distance_constraint_stats_list.Viol_count 550
_Distance_constraint_stats_list.Viol_total 2518.501
_Distance_constraint_stats_list.Viol_max 0.854
_Distance_constraint_stats_list.Viol_rms 0.2510
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4497
_Distance_constraint_stats_list.Viol_average_violations_only 0.4579
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 TYR 18.622 0.714 8 10 [****-**+**]
1 5 GLN 37.378 0.767 4 10 [***+*****-]
1 8 CYS 18.756 0.767 4 10 [***+*****-]
1 9 GLY 37.363 0.821 4 10 [***+*-****]
1 12 SER 2.028 0.155 10 0 "[ . 1]"
1 14 PRO 18.432 0.814 9 10 [******-*+*]
1 15 ASN 2.028 0.155 10 0 "[ . 1]"
1 16 TYR 11.020 0.453 10 0 "[ . 1]"
1 18 GLU 33.311 0.826 7 10 [******+-**]
1 23 GLU 11.340 0.578 4 4 "[*- +.* 1]"
1 26 PHE 11.340 0.578 4 4 "[*- +.* 1]"
1 27 HIS 11.503 0.566 5 3 "[ + *- 1]"
1 29 CYS 18.637 0.777 5 10 [***-+*****]
1 30 GLY 15.871 0.768 8 10 [****-**+**]
1 32 ASP 14.840 0.695 1 9 [+***.-****]
1 33 HIS 38.647 0.799 6 10 [****-+****]
1 34 TRP 22.523 0.821 4 10 [***+-*****]
1 35 CYS 18.367 0.854 5 10 [****+****-]
1 37 ALA 13.822 0.625 3 10 [**+*******]
1 40 ASP 32.189 0.854 5 10 [**-*+*****]
1 41 ARG 33.311 0.826 7 10 [******+-**]
1 42 CYS 41.413 0.799 6 10 [***-*+****]
1 43 CYS 11.020 0.453 10 0 "[ . 1]"
1 44 CYS 11.503 0.566 5 3 "[ + *- 1]"
1 45 ALA 18.432 0.814 9 10 [******-*+*]
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 16 TYR H 1 43 CYS O . . 1.700 1.801 1.725 1.894 0.194 4 0 "[ . 1]" 2
2 1 16 TYR H 1 43 CYS C . . 2.600 2.857 2.808 2.905 0.305 10 0 "[ . 1]" 2
3 1 16 TYR N 1 43 CYS O . . 2.600 2.682 2.651 2.720 0.120 4 0 "[ . 1]" 2
4 1 16 TYR O 1 43 CYS H . . 1.700 1.886 1.783 2.005 0.305 5 0 "[ . 1]" 2
5 1 16 TYR C 1 43 CYS H . . 2.600 2.966 2.872 3.053 0.453 10 0 "[ . 1]" 2
6 1 16 TYR O 1 43 CYS N . . 2.600 2.710 2.611 2.829 0.229 5 0 "[ . 1]" 2
7 1 18 GLU H 1 41 ARG O . . 1.700 2.212 2.149 2.294 0.594 7 5 "[** * +- 1]" 2
8 1 18 GLU H 1 41 ARG C . . 2.600 3.119 3.071 3.181 0.581 7 5 "[* * +* -]" 2
9 1 18 GLU N 1 41 ARG O . . 2.600 2.927 2.882 2.984 0.384 7 0 "[ . 1]" 2
10 1 18 GLU O 1 41 ARG H . . 1.700 2.404 2.304 2.425 0.725 1 10 [+*****-***] 2
11 1 18 GLU C 1 41 ARG H . . 2.600 3.408 3.389 3.426 0.826 7 10 [**-***+***] 2
12 1 18 GLU O 1 41 ARG N . . 2.600 3.062 2.947 3.129 0.529 1 1 "[+ . 1]" 2
13 1 27 HIS O 1 44 CYS H . . 1.700 1.879 1.776 1.955 0.255 5 0 "[ . 1]" 2
14 1 27 HIS C 1 44 CYS H . . 2.600 3.007 2.898 3.166 0.566 5 3 "[ + *- 1]" 2
15 1 27 HIS O 1 44 CYS N . . 2.600 2.811 2.737 2.868 0.268 5 0 "[ . 1]" 2
16 1 27 HIS H 1 44 CYS O . . 1.700 1.788 1.773 1.798 0.098 6 0 "[ . 1]" 2
17 1 27 HIS H 1 44 CYS C . . 2.600 2.784 2.752 2.822 0.222 5 0 "[ . 1]" 2
18 1 27 HIS N 1 44 CYS O . . 2.600 2.682 2.663 2.724 0.124 5 0 "[ . 1]" 2
19 1 29 CYS H 1 42 CYS O . . 1.700 2.327 2.255 2.365 0.665 5 10 [****+****-] 2
20 1 29 CYS H 1 42 CYS C . . 2.600 3.308 3.246 3.377 0.777 5 10 [*-**+*****] 2
21 1 29 CYS N 1 42 CYS O . . 2.600 3.128 3.052 3.170 0.570 7 7 "[* *-* +**1]" 2
22 1 35 CYS H 1 40 ASP O . . 1.700 2.281 2.268 2.294 0.594 5 10 [****+****-] 2
23 1 35 CYS H 1 40 ASP C . . 2.600 3.444 3.436 3.454 0.854 5 10 [*-**+*****] 2
24 1 35 CYS N 1 40 ASP O . . 2.600 3.012 2.989 3.060 0.460 2 0 "[ . 1]" 2
25 1 12 SER O 1 15 ASN H . . 1.700 1.836 1.822 1.855 0.155 10 0 "[ . 1]" 2
26 1 12 SER C 1 15 ASN H . . 2.600 2.499 2.490 2.505 . 0 0 "[ . 1]" 2
27 1 12 SER O 1 15 ASN N . . 2.600 2.667 2.645 2.694 0.094 10 0 "[ . 1]" 2
28 1 23 GLU O 1 26 PHE H . . 1.700 2.022 1.847 2.212 0.512 2 1 "[ + . 1]" 2
29 1 23 GLU C 1 26 PHE H . . 2.600 3.048 2.885 3.178 0.578 4 3 "[ * +.- 1]" 2
30 1 23 GLU O 1 26 PHE N . . 2.600 2.963 2.804 3.144 0.544 2 3 "[-+ .* 1]" 2
31 1 9 GLY O 1 34 TRP H . . 1.700 2.427 2.420 2.434 0.734 9 10 [*******-+*] 2
32 1 9 GLY C 1 34 TRP H . . 2.600 3.415 3.406 3.421 0.821 4 10 [***+*****-] 2
33 1 9 GLY O 1 34 TRP N . . 2.600 3.310 3.305 3.319 0.719 1 10 [+***-*****] 2
34 1 33 HIS O 1 42 CYS H . . 1.700 2.434 2.427 2.439 0.739 2 10 [*+*****-**] 2
35 1 33 HIS C 1 42 CYS H . . 2.600 3.352 3.322 3.388 0.788 2 10 [*+*-******] 2
36 1 33 HIS O 1 42 CYS N . . 2.600 3.391 3.379 3.399 0.799 6 10 [*****+*-**] 2
37 1 2 TYR O 1 5 GLN H . . 1.700 2.208 2.147 2.344 0.644 8 6 "[* * - *+*1]" 2
38 1 2 TYR C 1 5 GLN H . . 2.600 3.153 3.053 3.314 0.714 8 6 "[* * - *+*1]" 2
39 1 2 TYR O 1 5 GLN N . . 2.600 3.144 3.120 3.210 0.610 8 10 [***-***+**] 2
40 1 9 GLY H 1 32 ASP O . . 1.700 2.302 2.158 2.395 0.695 1 9 [+**-.*****] 2
41 1 9 GLY H 1 32 ASP C . . 2.600 3.028 2.962 3.131 0.531 1 1 "[+ . 1]" 2
42 1 9 GLY N 1 32 ASP O . . 2.600 3.055 3.013 3.112 0.512 1 2 "[+ .- 1]" 2
43 1 5 GLN O 1 8 CYS H . . 1.700 2.387 2.181 2.420 0.720 10 9 [****.-***+] 2
44 1 5 GLN C 1 8 CYS H . . 2.600 3.142 3.013 3.367 0.767 4 5 "[ * +** -]" 2
45 1 5 GLN O 1 8 CYS N . . 2.600 3.247 3.139 3.287 0.687 4 10 [***+-*****] 2
46 1 14 PRO O 1 45 ALA H . . 1.700 2.503 2.495 2.514 0.814 9 10 [**-*****+*] 2
47 1 14 PRO C 1 45 ALA H . . 2.600 2.889 2.869 2.897 0.297 3 0 "[ . 1]" 2
48 1 14 PRO O 1 45 ALA N . . 2.600 3.351 3.343 3.361 0.761 9 10 [******-*+*] 2
49 1 30 GLY O 1 33 HIS H . . 1.700 2.400 2.348 2.410 0.710 8 10 [****-**+**] 2
50 1 30 GLY C 1 33 HIS H . . 2.600 2.738 2.676 2.766 0.166 8 0 "[ . 1]" 2
51 1 30 GLY O 1 33 HIS N . . 2.600 3.349 3.288 3.368 0.768 8 10 [****-**+**] 2
52 1 37 ALA O 1 40 ASP H . . 1.700 2.059 2.004 2.277 0.577 3 1 "[ + . 1]" 2
53 1 37 ALA C 1 40 ASP H . . 2.600 3.191 3.167 3.209 0.609 9 10 [**-*****+*] 2
54 1 37 ALA O 1 40 ASP N . . 2.600 3.032 2.979 3.225 0.625 3 1 "[ + . 1]" 2
55 1 2 TYR H 1 5 GLN OE1 . . 1.800 1.923 1.863 2.018 0.218 10 0 "[ . 1]" 2
56 1 2 TYR N 1 5 GLN OE1 . . 2.700 2.833 2.701 2.943 0.243 3 0 "[ . 1]" 2
stop_
save_
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