NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481229 |
1bah   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bah
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 418
_Distance_constraint_stats_list.Viol_count 1552
_Distance_constraint_stats_list.Viol_total 6904.072
_Distance_constraint_stats_list.Viol_max 1.508
_Distance_constraint_stats_list.Viol_rms 0.0913
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0184
_Distance_constraint_stats_list.Viol_average_violations_only 0.1483
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 PHE 1.134 0.264 30 0 "[ . 1 . 2 . 3]"
1 3 THR 12.681 1.231 16 8 "[- **. *1 .+ 2* * . *]"
1 4 ASN 1.382 0.114 8 0 "[ . 1 . 2 . 3]"
1 5 VAL 6.599 0.224 14 0 "[ . 1 . 2 . 3]"
1 6 SER 12.387 0.257 15 0 "[ . 1 . 2 . 3]"
1 7 CYS 50.943 1.508 15 30 [**************+************-**]
1 8 THR 0.704 0.106 27 0 "[ . 1 . 2 . 3]"
1 9 THR 4.764 0.640 11 5 "[ . *+ . * 2 *- 3]"
1 10 SER 0.737 0.412 15 0 "[ . 1 . 2 . 3]"
1 11 LYS 4.084 0.412 15 0 "[ . 1 . 2 . 3]"
1 12 GLU 3.044 0.162 20 0 "[ . 1 . 2 . 3]"
1 13 ABA 80.973 1.508 15 28 "[****.******** +*********-*****]"
1 14 TRP 22.762 0.537 10 1 "[ . + . 2 . 3]"
1 15 SER 4.971 0.185 23 0 "[ . 1 . 2 . 3]"
1 16 VAL 3.489 0.125 17 0 "[ . 1 . 2 . 3]"
1 17 CYS 19.192 0.537 10 1 "[ . + . 2 . 3]"
1 18 GLN 5.863 0.509 10 1 "[ . + . 2 . 3]"
1 19 ARG 1.651 0.063 18 0 "[ . 1 . 2 . 3]"
1 20 LEU 6.222 0.172 24 0 "[ . 1 . 2 . 3]"
1 21 HIS 7.774 0.182 17 0 "[ . 1 . 2 . 3]"
1 22 ASN 5.054 0.182 17 0 "[ . 1 . 2 . 3]"
1 23 THR 2.301 0.140 20 0 "[ . 1 . 2 . 3]"
1 24 SER 7.848 0.200 18 0 "[ . 1 . 2 . 3]"
1 25 ARG 2.740 0.135 4 0 "[ . 1 . 2 . 3]"
1 26 GLY 6.277 0.200 18 0 "[ . 1 . 2 . 3]"
1 27 LYS 24.417 1.218 26 17 "[****.****1* * .* **-* .+ *]"
1 28 CYS 15.674 1.040 26 10 "[ * . **-1* * .* ** .+ 3]"
1 29 MET 7.224 0.421 23 0 "[ . 1 . 2 . 3]"
1 30 ASN 7.715 0.148 19 0 "[ . 1 . 2 . 3]"
1 31 LYS 20.567 0.210 29 0 "[ . 1 . 2 . 3]"
1 32 LYS 13.626 0.232 14 0 "[ . 1 . 2 . 3]"
1 33 ABA 48.402 1.424 23 18 "[****.* *-1*** .* * ***+ .* *]"
1 34 ARG 5.423 0.718 9 3 "[ . +1 . 2- * . 3]"
1 35 CYS 4.535 0.213 22 0 "[ . 1 . 2 . 3]"
1 36 TYR 6.907 0.226 21 0 "[ . 1 . 2 . 3]"
1 37 SER 0.145 0.124 21 0 "[ . 1 . 2 . 3]"
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 PHE HA 1 2 PHE HB2 2.890 2.170 3.400 3.093 3.035 3.119 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 PHE H 1 2 PHE HA 3.170 2.380 3.960 2.935 2.885 2.950 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 PHE H 1 2 PHE HB2 2.620 2.210 3.280 2.602 2.421 2.790 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 3 THR H 1 3 THR HA 3.430 2.570 4.290 2.934 2.907 2.949 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 3 THR H 1 3 THR HG1 3.090 2.320 3.870 3.355 2.661 3.876 0.006 28 0 "[ . 1 . 2 . 3]" 1
6 1 3 THR H 1 3 THR MG 3.380 . 4.220 2.867 2.133 3.519 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 4 ASN HA 1 4 ASN HB3 2.640 . 3.300 2.398 2.369 2.428 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 4 ASN H 1 4 ASN HA 3.160 2.370 3.950 2.901 2.849 2.943 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 4 ASN H 1 4 ASN HB3 3.040 2.280 3.660 3.516 3.342 3.654 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 5 VAL HA 1 5 VAL HB 3.100 2.320 3.870 3.048 3.030 3.068 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 5 VAL HA 1 5 VAL QG 3.140 . 3.930 2.114 2.086 2.162 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 5 VAL H 1 5 VAL HA 2.870 2.150 3.580 2.938 2.925 2.948 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 5 VAL H 1 5 VAL HB 2.600 . 3.250 2.681 2.195 2.931 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 5 VAL H 1 5 VAL QG 3.370 . 4.210 2.155 1.922 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 6 SER HA 1 6 SER HB3 2.590 2.100 3.240 2.334 2.319 2.352 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 6 SER H 1 6 SER HA 3.210 2.410 4.010 2.947 2.916 2.963 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 6 SER H 1 6 SER HB3 2.770 2.080 3.460 3.227 3.012 3.419 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 7 CYS HA 1 7 CYS QB 2.870 2.150 3.280 2.192 2.085 2.241 0.065 28 0 "[ . 1 . 2 . 3]" 1
19 1 7 CYS H 1 7 CYS HA 3.220 2.420 4.030 2.987 2.965 3.004 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 7 CYS H 1 7 CYS QB 3.800 3.320 4.760 2.719 2.671 2.809 0.649 3 30 [**+************************-**] 1
21 1 8 THR HA 1 8 THR HB 3.270 2.460 4.090 2.549 2.513 2.571 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 8 THR HA 1 8 THR MG 3.100 . 3.870 2.238 2.225 2.261 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 8 THR H 1 8 THR HA 3.100 2.320 3.870 2.932 2.918 2.948 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 8 THR H 1 8 THR HB 3.230 2.430 4.040 3.836 3.786 3.869 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 8 THR H 1 8 THR MG 3.710 . 4.630 3.272 3.171 3.373 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 9 THR HA 1 9 THR HB 3.270 2.450 4.090 2.559 2.527 2.603 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 9 THR HA 1 9 THR MG 2.970 . 3.720 2.234 2.194 2.290 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 9 THR H 1 9 THR HA 2.900 2.180 3.630 2.943 2.927 2.959 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 9 THR H 1 9 THR MG 3.330 . 4.160 2.944 2.801 3.230 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 10 SER H 1 10 SER HA 2.470 . 3.090 2.893 2.594 2.921 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 11 LYS QB 1 11 LYS QE 4.350 . 5.430 3.319 2.140 3.977 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 11 LYS HA 1 11 LYS QG 3.250 . 4.060 2.563 2.109 3.441 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 11 LYS H 1 11 LYS HA 3.150 2.360 3.940 2.761 2.709 2.810 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 11 LYS H 1 11 LYS QB 2.960 . 3.700 3.055 2.166 3.400 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 11 LYS H 1 11 LYS QG 3.880 . 4.860 4.050 2.750 4.398 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 12 GLU HA 1 12 GLU HB3 2.840 2.130 3.240 3.084 3.062 3.099 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 12 GLU HA 1 12 GLU QG 2.980 . 3.730 2.353 2.269 2.440 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 12 GLU H 1 12 GLU HA 2.510 . 3.140 2.673 2.596 2.749 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 12 GLU H 1 12 GLU HB3 2.420 . 3.030 2.691 2.480 2.819 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 12 GLU H 1 12 GLU QG 3.190 . 3.990 3.628 3.568 3.699 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 13 ABA HA 1 13 ABA HB2 2.970 . 3.720 2.222 2.150 2.347 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 13 ABA HA 1 13 ABA HG1 3.390 . 4.240 3.668 2.620 4.278 0.038 6 0 "[ . 1 . 2 . 3]" 1
43 1 13 ABA HB2 1 13 ABA HG1 3.120 . 3.900 2.364 2.153 2.477 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 13 ABA H 1 13 ABA HA 2.910 2.190 3.640 2.923 2.875 2.962 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 13 ABA H 1 13 ABA HB2 2.980 . 3.720 2.679 2.479 2.919 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 13 ABA H 1 13 ABA HG1 3.450 . 4.310 2.933 1.940 3.693 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 14 TRP HA 1 14 TRP HD1 2.770 2.080 3.460 3.185 2.680 3.586 0.126 20 0 "[ . 1 . 2 . 3]" 1
48 1 14 TRP QB 1 14 TRP HD1 3.100 . 3.880 2.979 2.365 3.308 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 14 TRP HA 1 14 TRP HE1 3.690 2.770 4.610 4.725 4.648 4.787 0.177 13 0 "[ . 1 . 2 . 3]" 1
50 1 14 TRP HH2 1 14 TRP HZ3 1.970 . 2.470 2.472 2.459 2.480 0.010 26 0 "[ . 1 . 2 . 3]" 1
51 1 14 TRP H 1 14 TRP HA 2.950 2.220 3.690 2.885 2.852 2.905 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 14 TRP H 1 14 TRP QB 2.830 . 3.530 2.259 2.040 2.385 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 15 SER HA 1 15 SER HB3 2.850 2.130 3.150 2.406 2.387 2.430 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 15 SER H 1 15 SER HA 3.600 2.700 4.490 2.890 2.877 2.902 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 15 SER H 1 15 SER HB3 3.520 2.640 4.400 2.876 2.838 2.907 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 16 VAL HA 1 16 VAL HB 3.340 2.500 4.170 3.062 3.037 3.080 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 16 VAL HA 1 16 VAL QG 3.170 . 3.960 2.128 2.080 2.158 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 16 VAL H 1 16 VAL HA 2.750 2.060 3.440 2.931 2.909 2.954 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 16 VAL H 1 16 VAL HB 2.640 . 3.300 2.539 2.424 2.660 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 16 VAL H 1 16 VAL QG 3.390 . 4.230 2.320 2.179 2.488 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 17 CYS HA 1 17 CYS HB3 2.920 2.190 3.570 2.697 2.551 2.778 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 17 CYS H 1 17 CYS HA 3.200 2.400 4.000 2.862 2.753 2.921 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 17 CYS H 1 17 CYS HB3 2.840 2.410 3.550 3.520 3.462 3.633 0.083 10 0 "[ . 1 . 2 . 3]" 1
64 1 18 GLN HA 1 18 GLN QG 3.120 . 3.900 2.351 2.148 2.484 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 18 GLN H 1 18 GLN HA 2.970 2.230 3.710 2.875 2.840 2.926 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 18 GLN H 1 18 GLN QB 2.660 . 3.330 2.248 2.107 2.520 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 18 GLN H 1 18 GLN QG 3.390 . 4.230 3.440 2.440 3.918 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 19 ARG QB 1 19 ARG HE 3.150 . 3.940 2.664 2.119 3.687 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 19 ARG HE 1 19 ARG QG 3.100 . 3.870 2.643 2.044 3.277 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 19 ARG HA 1 19 ARG QD 3.330 . 4.160 3.377 2.206 3.906 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 19 ARG H 1 19 ARG HA 2.830 2.120 3.530 2.864 2.778 2.913 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 19 ARG H 1 19 ARG QG 3.000 . 3.750 2.606 2.364 3.205 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 20 LEU HA 1 20 LEU HG 3.160 2.370 3.950 3.415 2.431 3.763 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 20 LEU QB 1 20 LEU HG 2.420 . 3.020 2.224 2.081 2.402 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 20 LEU HA 1 20 LEU QD 3.280 . 4.090 2.120 2.000 2.229 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 20 LEU H 1 20 LEU HA 2.900 2.170 3.620 2.898 2.866 2.926 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 20 LEU H 1 20 LEU QB 2.770 . 3.460 2.153 1.984 2.285 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 20 LEU H 1 20 LEU HG 3.390 2.540 4.240 4.216 3.938 4.376 0.136 1 0 "[ . 1 . 2 . 3]" 1
79 1 20 LEU H 1 20 LEU QD 4.380 . 5.480 3.294 2.647 3.899 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 21 HIS QB 1 21 HIS HD2 3.440 . 4.310 2.749 2.658 3.271 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 21 HIS H 1 21 HIS QB 3.060 . 3.830 2.522 2.340 3.227 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 21 HIS H 1 21 HIS HD1 4.170 3.130 5.210 4.717 3.375 4.985 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 22 ASN HA 1 22 ASN HB3 3.070 2.310 3.460 2.386 2.300 2.451 0.010 16 0 "[ . 1 . 2 . 3]" 1
84 1 22 ASN H 1 22 ASN HA 2.520 . 3.150 2.734 2.047 2.798 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 23 THR HA 1 23 THR HB 2.970 2.230 3.710 2.508 2.239 2.601 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 23 THR HB 1 23 THR HG1 4.060 2.050 5.080 2.300 2.179 2.823 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 23 THR H 1 23 THR HA 3.480 2.610 4.350 2.890 2.865 2.941 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 23 THR H 1 23 THR HB 3.320 2.490 4.160 3.353 3.177 3.996 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 23 THR H 1 23 THR MG 3.320 . 4.160 2.664 2.458 3.034 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 24 SER H 1 24 SER HA 3.090 2.320 3.860 2.922 2.857 2.970 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 24 SER H 1 24 SER QB 3.010 . 3.760 3.065 2.532 3.367 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 24 SER H 1 24 SER HG 4.500 3.370 5.620 3.766 3.321 4.353 0.049 8 0 "[ . 1 . 2 . 3]" 1
93 1 25 ARG HA 1 25 ARG QG 3.320 . 4.150 3.043 2.403 3.558 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 25 ARG HE 1 25 ARG QG 3.340 . 4.180 2.656 2.102 3.283 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 25 ARG HA 1 25 ARG QD 3.080 . 3.850 3.407 2.786 3.636 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 25 ARG QD 1 25 ARG HE 2.590 . 3.240 2.415 2.196 2.568 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 25 ARG H 1 25 ARG HA 3.080 2.310 3.850 2.909 2.872 2.959 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 25 ARG H 1 25 ARG QB 3.130 . 3.910 2.801 2.270 3.361 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 25 ARG H 1 25 ARG QG 4.020 . 5.020 2.990 1.886 4.030 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 25 ARG H 1 25 ARG QD 3.360 . 4.200 2.503 1.681 3.655 0.119 6 0 "[ . 1 . 2 . 3]" 1
101 1 27 LYS HA 1 27 LYS QG 3.510 . 4.380 2.628 2.218 3.269 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 27 LYS H 1 27 LYS HA 3.310 2.480 4.140 2.916 2.860 2.946 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 27 LYS H 1 27 LYS QB 3.160 . 3.950 2.672 2.473 2.948 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 27 LYS H 1 27 LYS QG 3.890 . 4.860 3.094 2.313 4.089 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 27 LYS H 1 27 LYS QD 5.330 . 6.660 4.548 4.056 5.298 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 28 CYS HA 1 28 CYS HB3 2.650 . 3.310 2.472 2.313 2.859 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 28 CYS H 1 28 CYS HA 3.460 2.600 4.330 2.882 2.816 2.969 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 28 CYS H 1 28 CYS HB3 2.870 2.150 3.580 3.349 2.485 3.587 0.007 14 0 "[ . 1 . 2 . 3]" 1
109 1 29 MET HA 1 29 MET HB2 2.780 2.110 3.470 2.602 2.556 2.653 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 29 MET HA 1 29 MET QG 2.920 . 3.650 2.256 2.148 2.424 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 29 MET H 1 29 MET HA 3.390 2.540 4.230 2.912 2.890 2.946 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 29 MET H 1 29 MET HB2 2.900 2.410 3.620 2.518 2.385 2.696 0.025 19 0 "[ . 1 . 2 . 3]" 1
113 1 30 ASN HA 1 30 ASN HB3 2.800 2.100 3.210 2.334 2.279 2.400 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 30 ASN H 1 30 ASN HA 2.760 2.070 3.450 2.877 2.862 2.888 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 30 ASN H 1 30 ASN HB3 3.690 2.820 4.610 2.897 2.777 3.040 0.043 2 0 "[ . 1 . 2 . 3]" 1
116 1 31 LYS HA 1 31 LYS HB3 2.820 2.110 3.320 2.581 2.525 2.674 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 31 LYS HA 1 31 LYS QG 2.920 . 3.660 2.519 2.362 2.847 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 31 LYS QE 1 31 LYS QG 3.180 . 3.980 2.359 2.184 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 31 LYS HA 1 31 LYS QD 3.920 . 4.900 3.746 2.086 4.311 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 31 LYS H 1 31 LYS HA 2.380 . 2.980 2.955 2.935 2.972 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 31 LYS H 1 31 LYS HB3 3.360 2.520 3.680 3.787 3.759 3.816 0.136 21 0 "[ . 1 . 2 . 3]" 1
122 1 31 LYS H 1 31 LYS QG 3.070 . 3.840 3.211 3.041 3.425 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 31 LYS H 1 31 LYS QD 3.880 . 4.850 4.348 4.207 4.417 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 32 LYS HA 1 32 LYS HB2 2.710 2.200 3.390 2.294 2.238 2.347 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 32 LYS HA 1 32 LYS QG 3.340 . 4.170 3.387 3.336 3.522 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 32 LYS HA 1 32 LYS QD 3.670 . 4.590 4.160 3.730 4.236 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 32 LYS H 1 32 LYS HA 2.970 2.230 3.720 2.919 2.898 2.944 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 32 LYS H 1 32 LYS QG 3.840 . 4.800 2.570 2.347 2.767 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 32 LYS H 1 32 LYS QD 3.930 . 4.920 4.317 3.857 4.483 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 33 ABA HA 1 33 ABA HB2 3.180 . 3.970 2.336 2.296 2.374 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 33 ABA HA 1 33 ABA HG1 3.400 . 4.260 3.049 2.388 3.867 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 33 ABA HB2 1 33 ABA HG1 3.230 . 4.030 2.319 2.189 2.528 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 33 ABA H 1 33 ABA HA 3.130 2.340 3.910 2.836 2.749 2.901 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 33 ABA H 1 33 ABA HB2 2.700 . 3.370 2.135 2.065 2.223 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 33 ABA H 1 33 ABA HG1 3.740 . 4.680 4.445 4.265 4.614 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 34 ARG HA 1 34 ARG QD 4.720 . 5.900 3.845 2.094 4.308 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 34 ARG H 1 34 ARG HA 2.870 2.150 3.590 2.930 2.894 2.949 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 34 ARG H 1 34 ARG QB 2.910 . 3.640 2.642 2.402 2.853 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 35 CYS HA 1 35 CYS HB3 2.940 2.200 3.640 3.061 3.028 3.084 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 35 CYS H 1 35 CYS HA 3.480 2.610 4.350 2.864 2.804 2.899 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 35 CYS H 1 35 CYS HB3 3.110 2.520 3.890 3.192 3.009 3.328 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 36 TYR HA 1 36 TYR HB2 2.770 2.070 3.310 3.064 3.033 3.085 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 36 TYR HA 1 36 TYR QD 2.990 . 3.730 2.453 2.208 3.134 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 36 TYR HB2 1 36 TYR QD 2.840 . 3.520 2.285 2.242 2.477 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 36 TYR HB2 1 36 TYR QE 4.120 . 5.150 4.387 4.334 4.421 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 36 TYR H 1 36 TYR HA 3.210 2.410 4.010 2.954 2.937 2.973 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 36 TYR H 1 36 TYR HB2 3.170 2.580 3.960 2.524 2.354 2.707 0.226 21 0 "[ . 1 . 2 . 3]" 1
148 1 36 TYR H 1 36 TYR QD 3.550 . 4.440 3.711 2.895 3.934 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 37 SER H 1 37 SER HA 2.840 2.130 3.550 2.837 2.112 2.961 0.018 21 0 "[ . 1 . 2 . 3]" 1
150 1 37 SER H 1 37 SER QB 3.060 . 3.830 2.601 2.248 3.416 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 2 PHE HA 1 3 THR H 2.520 . 3.150 2.490 2.125 3.414 0.264 30 0 "[ . 1 . 2 . 3]" 1
152 1 2 PHE HB2 1 3 THR H 3.750 2.820 4.380 3.748 2.798 4.350 0.022 30 0 "[ . 1 . 2 . 3]" 1
153 1 3 THR HA 1 4 ASN H 2.690 2.010 3.360 2.498 2.281 2.736 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 3 THR HB 1 4 ASN H 2.590 . 3.240 2.582 2.084 3.068 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 3 THR HG1 1 4 ASN H 4.080 3.060 5.100 4.242 3.763 4.842 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 3 THR MG 1 4 ASN H 4.030 . 5.040 3.721 3.347 4.196 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 3 THR H 1 4 ASN H 4.470 3.350 5.590 4.446 4.288 4.547 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 4 ASN HA 1 5 VAL H 3.340 2.500 4.170 2.643 2.534 2.748 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 4 ASN HB3 1 5 VAL H 4.300 3.220 5.240 4.696 4.641 4.745 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 4 ASN H 1 5 VAL HB 4.230 3.170 5.280 4.721 3.960 5.023 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 4 ASN H 1 5 VAL QG 4.490 . 5.620 2.695 2.476 3.018 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 4 ASN H 1 5 VAL H 2.950 2.210 3.690 2.605 2.386 2.796 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 5 VAL HA 1 6 SER H 2.170 . 2.720 2.702 2.431 2.798 0.078 4 0 "[ . 1 . 2 . 3]" 1
164 1 5 VAL HB 1 6 SER H 3.750 2.810 4.690 3.089 2.750 4.074 0.060 29 0 "[ . 1 . 2 . 3]" 1
165 1 5 VAL QG 1 6 SER H 3.620 . 4.530 1.765 1.576 2.274 0.224 14 0 "[ . 1 . 2 . 3]" 1
166 1 5 VAL H 1 6 SER H 3.680 2.760 4.600 4.444 4.320 4.559 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 6 SER HA 1 7 CYS H 2.370 . 2.960 2.134 2.063 2.242 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 6 SER HB3 1 7 CYS H 3.120 2.340 3.770 3.998 3.963 4.027 0.257 15 0 "[ . 1 . 2 . 3]" 1
169 1 6 SER H 1 7 CYS H 4.350 3.270 5.440 4.412 4.275 4.591 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 7 CYS HA 1 8 THR H 2.530 . 3.160 2.247 2.123 2.484 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 7 CYS QB 1 8 THR H 3.200 2.400 3.750 3.214 2.294 3.487 0.106 27 0 "[ . 1 . 2 . 3]" 1
172 1 7 CYS H 1 8 THR H 4.040 3.030 5.050 4.426 4.332 4.591 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 8 THR HA 1 9 THR H 3.140 2.350 3.920 3.615 3.603 3.638 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 8 THR HB 1 9 THR H 2.990 2.240 3.740 3.597 3.385 3.736 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 8 THR H 1 9 THR H 2.530 . 3.170 1.914 1.858 2.024 0.042 25 0 "[ . 1 . 2 . 3]" 1
176 1 9 THR HB 1 10 SER H 3.350 2.510 4.190 3.055 2.522 3.385 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 9 THR MG 1 10 SER H 4.800 . 5.990 3.684 3.495 3.862 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 10 SER HA 1 11 LYS H 2.460 . 3.070 2.346 2.160 3.482 0.412 15 0 "[ . 1 . 2 . 3]" 1
179 1 10 SER QB 1 11 LYS H 4.430 . 5.540 3.887 2.615 4.116 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 10 SER H 1 11 LYS H 4.810 3.610 6.010 3.799 3.360 3.940 0.250 15 0 "[ . 1 . 2 . 3]" 1
181 1 11 LYS QG 1 12 GLU H 4.350 . 5.440 3.936 2.293 4.817 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 11 LYS H 1 12 GLU H 3.950 . 4.940 1.882 1.788 2.968 0.162 20 0 "[ . 1 . 2 . 3]" 1
183 1 12 GLU HB3 1 13 ABA H 2.910 2.180 3.630 2.757 2.427 3.132 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 12 GLU H 1 13 ABA H 3.250 2.440 4.060 2.888 2.676 3.077 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 13 ABA HA 1 14 TRP H 3.340 2.500 4.170 3.081 2.854 3.366 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 13 ABA HG1 1 14 TRP H 4.760 . 5.940 4.798 4.130 5.747 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 13 ABA H 1 14 TRP H 2.890 2.170 3.610 2.760 2.494 2.979 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 14 TRP QB 1 15 SER HA 4.040 . 5.050 4.299 4.166 4.407 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 14 TRP QB 1 15 SER H 3.740 . 4.680 3.135 2.932 3.272 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 14 TRP H 1 15 SER H 3.510 2.630 4.380 2.490 2.445 2.534 0.185 23 0 "[ . 1 . 2 . 3]" 1
191 1 15 SER HA 1 16 VAL H 3.180 2.380 3.970 3.320 3.194 3.437 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 15 SER H 1 16 VAL H 2.320 . 2.900 2.401 2.314 2.566 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 16 VAL HA 1 17 CYS H 3.790 2.840 4.740 3.622 3.566 3.658 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 16 VAL HB 1 17 CYS H 2.860 2.150 3.580 2.903 2.558 3.168 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 16 VAL QG 1 17 CYS HA 4.260 . 5.320 3.925 3.537 4.014 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 16 VAL QG 1 17 CYS H 3.990 . 4.990 3.442 3.209 3.584 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 16 VAL H 1 17 CYS H 3.070 2.300 3.840 2.253 2.198 2.294 0.102 18 0 "[ . 1 . 2 . 3]" 1
198 1 17 CYS HA 1 18 GLN H 3.740 2.800 4.670 3.499 3.391 3.570 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 17 CYS HB3 1 18 GLN H 3.070 2.780 3.830 4.000 3.753 4.339 0.509 10 1 "[ . + . 2 . 3]" 1
200 1 17 CYS H 1 18 GLN H 3.130 2.350 3.920 2.651 2.437 2.963 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 18 GLN HA 1 19 ARG H 3.320 2.490 4.150 3.565 3.510 3.599 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 18 GLN QG 1 19 ARG H 3.650 . 4.570 4.096 3.555 4.242 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 18 GLN H 1 19 ARG H 3.100 2.320 3.870 2.332 2.264 2.480 0.056 8 0 "[ . 1 . 2 . 3]" 1
204 1 19 ARG QB 1 20 LEU H 3.790 . 4.730 3.280 2.958 3.820 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 19 ARG H 1 20 LEU QD 6.510 . 8.140 4.728 3.612 5.625 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 19 ARG H 1 20 LEU H 3.330 2.500 4.160 2.563 2.450 2.879 0.050 15 0 "[ . 1 . 2 . 3]" 1
207 1 20 LEU HA 1 21 HIS HD2 4.280 3.210 5.350 5.269 4.408 5.407 0.057 1 0 "[ . 1 . 2 . 3]" 1
208 1 20 LEU HA 1 21 HIS H 3.350 2.510 4.190 3.630 3.583 3.677 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 20 LEU QB 1 21 HIS HD2 3.560 . 4.450 2.608 2.018 2.957 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 20 LEU QB 1 21 HIS H 3.090 . 3.860 2.425 2.214 2.720 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 20 LEU HG 1 21 HIS HD2 3.430 2.570 4.290 3.660 2.546 4.349 0.059 23 0 "[ . 1 . 2 . 3]" 1
212 1 20 LEU HG 1 21 HIS H 3.540 2.650 4.420 4.204 3.541 4.592 0.172 24 0 "[ . 1 . 2 . 3]" 1
213 1 20 LEU QD 1 21 HIS HD2 4.900 . 6.120 3.357 2.474 4.242 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 20 LEU QD 1 21 HIS H 4.630 . 5.780 3.925 3.578 4.050 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 20 LEU H 1 21 HIS H 3.030 2.270 3.780 2.444 2.308 2.688 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 21 HIS HA 1 22 ASN H 4.190 3.140 5.230 3.366 3.296 3.498 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 21 HIS HB2 1 22 ASN HA 3.660 . 4.600 4.445 4.275 4.651 0.051 16 0 "[ . 1 . 2 . 3]" 1
218 1 21 HIS QB 1 22 ASN H 3.400 . 4.250 1.863 1.761 3.006 0.039 20 0 "[ . 1 . 2 . 3]" 1
219 1 21 HIS H 1 22 ASN H 2.570 . 3.210 3.322 2.459 3.392 0.182 17 0 "[ . 1 . 2 . 3]" 1
220 1 22 ASN HA 1 23 THR H 2.900 2.180 3.630 2.531 2.323 2.607 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 22 ASN H 1 23 THR H 3.370 2.530 4.210 2.539 2.475 2.972 0.055 26 0 "[ . 1 . 2 . 3]" 1
222 1 23 THR HA 1 24 SER H 2.520 . 3.150 2.656 2.293 3.034 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 23 THR HB 1 24 SER H 2.990 2.240 3.740 3.722 2.226 3.880 0.140 20 0 "[ . 1 . 2 . 3]" 1
224 1 23 THR MG 1 24 SER H 4.130 . 5.160 2.863 2.293 4.094 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 23 THR H 1 24 SER H 3.960 2.970 4.950 4.289 4.174 4.400 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 24 SER HA 1 25 ARG H 4.030 3.030 5.040 3.319 2.936 3.613 0.094 13 0 "[ . 1 . 2 . 3]" 1
227 1 24 SER H 1 25 ARG QD 4.610 . 5.760 2.723 2.060 3.554 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 24 SER H 1 25 ARG H 2.790 . 3.490 1.793 1.665 2.171 0.135 4 0 "[ . 1 . 2 . 3]" 1
229 1 25 ARG HA 1 26 GLY H 2.460 . 3.070 2.127 1.997 2.739 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 25 ARG QB 1 26 GLY H 4.220 . 5.280 3.180 1.944 3.557 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 25 ARG QG 1 26 GLY H 4.310 . 5.390 4.285 2.480 4.669 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 25 ARG QD 1 26 GLY H 4.730 . 5.920 5.134 3.968 5.307 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 26 GLY QA 1 27 LYS H 2.870 . 3.590 2.171 2.076 2.331 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 26 GLY H 1 27 LYS H 4.340 3.260 5.430 3.897 3.390 4.267 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 27 LYS HA 1 28 CYS H 2.560 . 3.200 2.876 2.366 3.154 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 27 LYS QB 1 28 CYS H 3.080 . 3.850 2.268 1.769 3.506 0.031 11 0 "[ . 1 . 2 . 3]" 1
237 1 27 LYS QG 1 28 CYS H 3.980 . 4.980 3.492 2.145 4.137 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 27 LYS QD 1 28 CYS H 6.910 . 8.630 4.064 3.716 5.018 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 27 LYS H 1 28 CYS H 4.250 3.190 5.310 4.072 3.868 4.318 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 28 CYS HA 1 29 MET H 2.650 . 3.310 2.506 2.400 2.646 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 28 CYS HB3 1 29 MET H 3.120 2.930 3.900 3.697 3.491 4.321 0.421 23 0 "[ . 1 . 2 . 3]" 1
242 1 29 MET HA 1 30 ASN H 2.740 2.060 3.430 3.268 3.181 3.349 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 29 MET HB2 1 30 ASN H 4.360 2.840 4.730 3.444 3.399 3.497 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 29 MET QG 1 30 ASN H 4.800 . 6.010 2.488 1.994 3.403 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 29 MET H 1 30 ASN H 4.720 3.540 5.900 3.734 3.650 3.859 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 30 ASN HA 1 31 LYS H 2.730 2.050 3.410 3.539 3.517 3.557 0.147 1 0 "[ . 1 . 2 . 3]" 1
247 1 30 ASN H 1 31 LYS H 3.490 2.620 4.360 2.496 2.472 2.514 0.148 19 0 "[ . 1 . 2 . 3]" 1
248 1 31 LYS HA 1 32 LYS H 3.050 2.290 3.820 3.539 3.397 3.675 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 31 LYS HB3 1 32 LYS H 3.990 2.990 4.900 4.316 3.907 4.495 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 31 LYS QG 1 32 LYS H 4.380 . 5.470 4.746 4.473 4.933 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 31 LYS H 1 32 LYS HA 4.070 3.050 5.080 4.735 4.651 4.819 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 31 LYS H 1 32 LYS H 3.080 2.270 3.850 2.156 2.113 2.191 0.157 23 0 "[ . 1 . 2 . 3]" 1
253 1 32 LYS HA 1 33 ABA HG1 5.310 . 6.640 6.433 6.146 6.684 0.044 23 0 "[ . 1 . 2 . 3]" 1
254 1 32 LYS HA 1 33 ABA H 2.540 . 3.180 2.295 2.189 2.444 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 32 LYS H 1 33 ABA H 4.530 3.400 5.660 4.379 4.306 4.461 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 33 ABA HA 1 34 ARG H 2.430 . 3.040 2.249 2.163 2.328 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 33 ABA HG1 1 34 ARG H 3.780 . 4.720 3.386 2.584 4.472 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 33 ABA H 1 34 ARG H 3.660 2.740 4.570 4.568 4.519 4.598 0.028 9 0 "[ . 1 . 2 . 3]" 1
259 1 34 ARG HA 1 35 CYS H 2.690 2.020 3.370 2.653 2.436 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 35 CYS HA 1 36 TYR HB2 3.840 2.880 4.800 3.770 3.589 4.025 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 35 CYS HA 1 36 TYR QD 3.630 . 4.540 3.747 2.604 4.101 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 35 CYS HA 1 36 TYR H 2.630 . 3.290 2.230 2.050 2.406 . 0 0 "[ . 1 . 2 . 3]" 1
263 1 35 CYS HB3 1 36 TYR H 3.670 2.750 4.110 3.609 3.380 3.889 . 0 0 "[ . 1 . 2 . 3]" 1
264 1 35 CYS H 1 36 TYR HB2 4.090 3.070 5.110 5.245 5.201 5.323 0.213 22 0 "[ . 1 . 2 . 3]" 1
265 1 36 TYR HA 1 37 SER H 2.560 . 3.200 2.507 2.223 3.324 0.124 21 0 "[ . 1 . 2 . 3]" 1
266 1 36 TYR QD 1 37 SER H 4.100 . 5.120 4.598 4.519 4.762 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 2 PHE HA 1 35 CYS H 4.070 3.050 5.090 3.960 2.999 5.172 0.082 7 0 "[ . 1 . 2 . 3]" 1
268 1 3 THR HB 1 5 VAL H 2.840 2.130 3.550 3.126 2.789 3.602 0.052 8 0 "[ . 1 . 2 . 3]" 1
269 1 3 THR HG1 1 5 VAL HB 3.680 2.760 4.600 4.216 2.749 4.681 0.081 15 0 "[ . 1 . 2 . 3]" 1
270 1 3 THR HG1 1 5 VAL H 3.230 2.420 4.040 3.656 3.021 4.078 0.038 15 0 "[ . 1 . 2 . 3]" 1
271 1 3 THR HG1 1 13 ABA HG1 4.790 . 5.990 6.082 5.280 7.221 1.231 16 8 "[- **. *1 .+ 2* * . *]" 1
272 1 3 THR HG1 1 33 ABA HG1 4.470 . 5.590 3.089 1.616 3.610 0.184 7 0 "[ . 1 . 2 . 3]" 1
273 1 3 THR HG1 1 33 ABA H 3.540 2.660 4.430 4.358 3.826 4.480 0.050 6 0 "[ . 1 . 2 . 3]" 1
274 1 3 THR MG 1 5 VAL H 4.260 . 5.320 4.496 4.367 4.564 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 3 THR MG 1 17 CYS H 4.330 . 5.410 4.579 4.518 4.632 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 3 THR MG 1 21 HIS HD2 3.560 . 4.450 3.630 3.073 3.785 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 3 THR H 1 33 ABA H 4.980 3.740 6.230 6.201 5.723 6.337 0.107 13 0 "[ . 1 . 2 . 3]" 1
278 1 3 THR H 1 34 ARG HA 3.250 2.440 4.060 2.891 2.380 3.587 0.060 28 0 "[ . 1 . 2 . 3]" 1
279 1 4 ASN HA 1 32 LYS HB2 2.630 . 3.290 3.335 3.248 3.404 0.114 8 0 "[ . 1 . 2 . 3]" 1
280 1 4 ASN HA 1 32 LYS QG 3.880 . 4.860 4.356 4.265 4.405 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 4 ASN HA 1 32 LYS QD 3.630 . 4.540 3.365 2.629 3.888 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 5 VAL HB 1 33 ABA HG1 4.130 . 5.160 4.096 2.971 4.820 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 5 VAL HB 1 33 ABA H 3.560 2.670 4.450 3.479 3.233 3.833 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 5 VAL QG 1 33 ABA H 3.980 . 4.980 3.780 3.744 3.840 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 5 VAL QG 1 33 ABA HG1 4.120 . 5.140 3.820 2.647 4.626 . 0 0 "[ . 1 . 2 . 3]" 1
286 1 6 SER HA 1 33 ABA H 3.880 2.910 4.840 3.464 3.229 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 6 SER HB3 1 32 LYS HA 3.620 2.790 4.530 4.276 4.117 4.390 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 7 CYS HA 1 13 ABA HG1 3.660 . 4.580 5.093 4.091 6.088 1.508 15 14 "[ . * ** +-***2 * ** ***3]" 1
289 1 7 CYS QB 1 13 ABA HG1 3.350 . 4.190 3.270 2.233 3.952 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 7 CYS QB 1 33 ABA HG1 3.780 . 4.720 4.003 3.389 4.818 0.098 12 0 "[ . 1 . 2 . 3]" 1
291 1 7 CYS H 1 31 LYS HB3 4.320 3.240 4.740 4.737 4.537 4.813 0.073 30 0 "[ . 1 . 2 . 3]" 1
292 1 7 CYS H 1 31 LYS QG 5.000 . 6.250 5.600 5.330 5.742 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 7 CYS H 1 31 LYS H 5.080 3.810 6.350 5.057 4.808 5.211 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 7 CYS H 1 32 LYS HA 3.230 2.420 4.030 2.388 2.311 2.467 0.109 6 0 "[ . 1 . 2 . 3]" 1
295 1 7 CYS H 1 32 LYS HB2 3.600 2.700 4.490 4.667 4.601 4.722 0.232 14 0 "[ . 1 . 2 . 3]" 1
296 1 7 CYS H 1 32 LYS QG 4.610 . 5.760 5.171 5.107 5.316 . 0 0 "[ . 1 . 2 . 3]" 1
297 1 7 CYS H 1 32 LYS QD 5.770 . 7.210 6.165 5.697 6.283 . 0 0 "[ . 1 . 2 . 3]" 1
298 1 7 CYS H 1 33 ABA H 5.060 3.800 6.330 3.807 3.711 4.091 0.089 8 0 "[ . 1 . 2 . 3]" 1
299 1 8 THR H 1 12 GLU HB3 3.760 2.820 4.710 4.042 3.717 4.326 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 8 THR H 1 12 GLU QG 5.020 . 6.280 4.667 3.831 5.214 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 9 THR HB 1 11 LYS H 3.280 2.460 4.100 4.050 3.470 4.138 0.038 7 0 "[ . 1 . 2 . 3]" 1
302 1 9 THR MG 1 12 GLU H 4.610 . 5.760 4.865 4.805 4.940 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 9 THR H 1 12 GLU QG 4.140 . 5.180 4.327 3.743 4.690 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 9 THR H 1 12 GLU H 4.250 3.190 5.320 4.458 3.963 4.756 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 9 THR H 1 13 ABA HG1 5.250 . 6.560 6.040 4.625 7.200 0.640 11 5 "[ . *+ . * 2 *- 3]" 1
306 1 10 SER HA 1 13 ABA H 4.380 3.290 5.480 3.913 3.502 4.502 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 10 SER HA 1 28 CYS H 3.700 2.770 4.620 4.075 3.312 4.657 0.037 2 0 "[ . 1 . 2 . 3]" 1
308 1 10 SER QB 1 27 LYS HA 5.080 . 6.350 2.831 2.179 3.367 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 10 SER QB 1 28 CYS H 3.150 . 3.930 2.989 2.263 3.511 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 10 SER QB 1 27 LYS H 4.880 . 6.100 5.178 4.622 5.540 . 0 0 "[ . 1 . 2 . 3]" 1
311 1 11 LYS H 1 14 TRP H 5.380 4.040 6.730 4.604 4.078 6.309 . 0 0 "[ . 1 . 2 . 3]" 1
312 1 12 GLU HA 1 15 SER H 5.220 3.920 6.530 5.328 4.513 6.005 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 13 ABA HA 1 16 VAL HB 2.780 2.090 3.480 3.143 2.445 3.481 0.001 17 0 "[ . 1 . 2 . 3]" 1
314 1 13 ABA HA 1 16 VAL QG 3.960 . 4.950 2.242 2.142 2.417 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 13 ABA HA 1 16 VAL H 4.000 3.000 5.000 3.400 3.129 3.651 . 0 0 "[ . 1 . 2 . 3]" 1
316 1 13 ABA HA 1 17 CYS H 3.970 2.980 4.960 4.841 4.303 5.083 0.123 22 0 "[ . 1 . 2 . 3]" 1
317 1 13 ABA HA 1 33 ABA HG1 3.640 . 4.550 4.153 2.776 5.714 1.164 12 1 "[ . 1 + . 2 . 3]" 1
318 1 13 ABA HB2 1 16 VAL H 3.920 . 4.900 4.331 4.146 4.495 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 13 ABA HB2 1 33 ABA HA 3.430 . 4.280 3.925 3.859 3.989 . 0 0 "[ . 1 . 2 . 3]" 1
320 1 13 ABA HB2 1 33 ABA HG1 3.570 . 4.460 2.481 2.021 3.383 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 13 ABA HG1 1 27 LYS HA 4.160 . 5.200 4.363 3.162 5.471 0.271 23 0 "[ . 1 . 2 . 3]" 1
322 1 13 ABA HG1 1 27 LYS H 4.340 . 5.430 5.623 4.605 6.506 1.076 7 13 "[****.-+ *1 * . ** * .* *]" 1
323 1 13 ABA HG1 1 28 CYS H 4.370 . 5.460 5.237 3.042 6.218 0.758 7 4 "[ . + 1 * . * .- 3]" 1
324 1 13 ABA HG1 1 33 ABA HA 3.120 . 3.900 3.789 2.780 4.628 0.728 3 7 "[- +*. *1 . 2* * . *]" 1
325 1 13 ABA HG1 1 33 ABA HB2 3.120 . 3.900 3.889 2.538 4.707 0.807 3 7 "[* +*. -1 .* 2 * . *]" 1
326 1 13 ABA HG1 1 33 ABA HG1 2.750 . 3.440 3.367 2.297 4.864 1.424 23 7 "[ . -*1 * .* * 2* + . 3]" 1
327 1 13 ABA HG1 1 34 ARG H 3.920 . 4.900 4.415 3.269 5.618 0.718 9 3 "[ . +1 . 2- * . 3]" 1
328 1 13 ABA H 1 33 ABA HG1 4.820 . 6.020 5.401 4.801 6.670 0.650 12 1 "[ . 1 + . 2 . 3]" 1
329 1 14 TRP HA 1 17 CYS HB3 3.660 3.090 4.570 4.746 4.363 5.107 0.537 10 1 "[ . + . 2 . 3]" 1
330 1 14 TRP HA 1 17 CYS H 2.570 . 3.210 3.346 3.262 3.448 0.238 20 0 "[ . 1 . 2 . 3]" 1
331 1 14 TRP HA 1 24 SER HA 4.480 3.360 5.600 4.169 3.345 4.932 0.015 13 0 "[ . 1 . 2 . 3]" 1
332 1 14 TRP HA 1 26 GLY H 4.380 3.290 5.480 5.200 4.424 5.563 0.083 10 0 "[ . 1 . 2 . 3]" 1
333 1 14 TRP QB 1 24 SER QB 3.990 . 4.990 3.888 3.270 4.019 . 0 0 "[ . 1 . 2 . 3]" 1
334 1 14 TRP HE1 1 25 ARG HA 4.500 3.380 5.630 4.885 3.366 5.709 0.079 11 0 "[ . 1 . 2 . 3]" 1
335 1 14 TRP HE1 1 26 GLY H 3.790 2.840 4.730 4.085 3.337 4.807 0.077 8 0 "[ . 1 . 2 . 3]" 1
336 1 14 TRP HH2 1 26 GLY H 3.430 2.570 4.290 4.352 4.110 4.427 0.137 26 0 "[ . 1 . 2 . 3]" 1
337 1 14 TRP H 1 16 VAL H 2.970 2.230 3.710 3.769 3.625 3.835 0.125 17 0 "[ . 1 . 2 . 3]" 1
338 1 15 SER HA 1 18 GLN QB 3.150 . 3.930 2.480 2.169 3.071 . 0 0 "[ . 1 . 2 . 3]" 1
339 1 15 SER HA 1 18 GLN QG 4.020 . 5.020 3.910 2.644 4.494 . 0 0 "[ . 1 . 2 . 3]" 1
340 1 15 SER HA 1 18 GLN H 3.420 2.560 4.270 3.241 2.952 3.570 . 0 0 "[ . 1 . 2 . 3]" 1
341 1 15 SER HA 1 19 ARG H 3.220 2.420 4.030 4.030 3.789 4.093 0.063 18 0 "[ . 1 . 2 . 3]" 1
342 1 15 SER H 1 17 CYS H 3.820 2.860 4.770 4.219 4.027 4.541 . 0 0 "[ . 1 . 2 . 3]" 1
343 1 16 VAL HA 1 18 GLN H 4.410 3.310 5.520 3.996 3.812 4.335 . 0 0 "[ . 1 . 2 . 3]" 1
344 1 16 VAL HA 1 19 ARG QB 3.410 . 4.260 3.250 2.478 3.858 . 0 0 "[ . 1 . 2 . 3]" 1
345 1 16 VAL HA 1 19 ARG QD 5.010 . 6.260 5.248 3.522 5.678 . 0 0 "[ . 1 . 2 . 3]" 1
346 1 16 VAL HA 1 19 ARG H 3.110 2.340 3.890 3.584 3.257 3.914 0.024 21 0 "[ . 1 . 2 . 3]" 1
347 1 16 VAL HA 1 20 LEU QB 3.920 . 4.900 4.369 4.047 4.499 . 0 0 "[ . 1 . 2 . 3]" 1
348 1 16 VAL HB 1 33 ABA HG1 3.590 . 4.490 3.377 2.323 4.316 . 0 0 "[ . 1 . 2 . 3]" 1
349 1 16 VAL QG 1 18 GLN H 5.570 . 6.970 4.534 4.447 4.740 . 0 0 "[ . 1 . 2 . 3]" 1
350 1 16 VAL QG 1 33 ABA HG1 3.690 . 4.620 3.149 2.032 4.247 . 0 0 "[ . 1 . 2 . 3]" 1
351 1 16 VAL H 1 18 GLN H 4.650 3.490 5.820 3.563 3.455 3.731 0.035 25 0 "[ . 1 . 2 . 3]" 1
352 1 16 VAL H 1 19 ARG QG 5.260 . 6.570 5.157 4.401 5.789 . 0 0 "[ . 1 . 2 . 3]" 1
353 1 16 VAL H 1 33 ABA HG1 5.290 . 6.610 5.491 4.624 6.163 . 0 0 "[ . 1 . 2 . 3]" 1
354 1 17 CYS HA 1 19 ARG H 4.810 3.610 6.020 4.578 4.270 5.042 . 0 0 "[ . 1 . 2 . 3]" 1
355 1 17 CYS HA 1 20 LEU QB 4.050 . 5.060 2.926 2.276 3.292 . 0 0 "[ . 1 . 2 . 3]" 1
356 1 17 CYS HA 1 20 LEU HG 3.900 2.920 4.870 4.796 4.195 5.021 0.151 14 0 "[ . 1 . 2 . 3]" 1
357 1 17 CYS HA 1 20 LEU QD 5.710 . 7.140 4.035 2.984 4.859 . 0 0 "[ . 1 . 2 . 3]" 1
358 1 17 CYS HA 1 20 LEU H 3.620 2.720 4.530 3.725 3.346 4.203 . 0 0 "[ . 1 . 2 . 3]" 1
359 1 17 CYS HA 1 21 HIS QB 4.500 . 5.630 4.013 3.363 5.144 . 0 0 "[ . 1 . 2 . 3]" 1
360 1 17 CYS HA 1 21 HIS HD2 3.600 2.700 4.490 3.071 2.659 4.552 0.062 12 0 "[ . 1 . 2 . 3]" 1
361 1 17 CYS HA 1 21 HIS H 3.590 2.690 4.490 3.516 2.808 3.919 . 0 0 "[ . 1 . 2 . 3]" 1
362 1 17 CYS HA 1 23 THR MG 6.930 . 8.670 3.813 3.359 4.690 . 0 0 "[ . 1 . 2 . 3]" 1
363 1 17 CYS HB3 1 23 THR MG 3.880 . 4.850 2.152 2.000 2.852 . 0 0 "[ . 1 . 2 . 3]" 1
364 1 17 CYS H 1 21 HIS H 4.940 3.700 6.170 5.788 5.459 5.997 . 0 0 "[ . 1 . 2 . 3]" 1
365 1 17 CYS H 1 33 ABA HG1 5.300 . 6.620 5.416 4.603 6.068 . 0 0 "[ . 1 . 2 . 3]" 1
366 1 18 GLN HA 1 21 HIS H 4.300 3.220 5.370 4.153 3.784 4.669 . 0 0 "[ . 1 . 2 . 3]" 1
367 1 18 GLN HA 1 23 THR H 2.630 . 3.290 2.373 2.195 2.595 . 0 0 "[ . 1 . 2 . 3]" 1
368 1 18 GLN QB 1 22 ASN HA 5.160 . 6.450 4.582 3.660 5.519 . 0 0 "[ . 1 . 2 . 3]" 1
369 1 18 GLN QB 1 23 THR H 3.860 . 4.830 4.182 3.838 4.404 . 0 0 "[ . 1 . 2 . 3]" 1
370 1 18 GLN QG 1 22 ASN HA 3.770 . 4.720 3.694 3.232 4.220 . 0 0 "[ . 1 . 2 . 3]" 1
371 1 18 GLN QG 1 23 THR H 3.280 . 4.090 3.513 2.981 3.715 . 0 0 "[ . 1 . 2 . 3]" 1
372 1 18 GLN H 1 20 LEU H 3.430 2.570 4.280 3.778 3.575 3.925 . 0 0 "[ . 1 . 2 . 3]" 1
373 1 18 GLN H 1 21 HIS H 4.470 3.350 5.590 4.695 4.505 4.998 . 0 0 "[ . 1 . 2 . 3]" 1
374 1 18 GLN H 1 23 THR H 3.930 2.950 4.910 4.486 4.149 4.914 0.004 19 0 "[ . 1 . 2 . 3]" 1
375 1 19 ARG H 1 21 HIS H 5.320 3.990 6.650 4.396 4.071 4.892 . 0 0 "[ . 1 . 2 . 3]" 1
376 1 20 LEU H 1 22 ASN H 4.900 3.670 6.120 5.385 3.633 5.584 0.037 16 0 "[ . 1 . 2 . 3]" 1
377 1 21 HIS QB 1 23 THR H 4.460 . 5.580 3.568 3.313 4.414 . 0 0 "[ . 1 . 2 . 3]" 1
378 1 21 HIS QB 1 23 THR MG 3.920 . 4.900 2.829 2.022 3.688 . 0 0 "[ . 1 . 2 . 3]" 1
379 1 21 HIS HD2 1 23 THR MG 5.440 . 6.810 4.131 3.457 5.378 . 0 0 "[ . 1 . 2 . 3]" 1
380 1 21 HIS HD2 1 35 CYS HB3 3.880 3.440 4.850 4.229 3.560 4.959 0.109 12 0 "[ . 1 . 2 . 3]" 1
381 1 21 HIS H 1 23 THR MG 4.570 . 5.710 4.478 3.831 4.798 . 0 0 "[ . 1 . 2 . 3]" 1
382 1 21 HIS H 1 23 THR H 4.070 3.050 5.080 4.410 4.190 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
383 1 23 THR MG 1 37 SER H 4.020 3.020 5.030 4.026 3.081 4.276 . 0 0 "[ . 1 . 2 . 3]" 1
384 1 23 THR MG 1 25 ARG HE 3.220 . 4.030 3.444 3.174 3.558 . 0 0 "[ . 1 . 2 . 3]" 1
385 1 23 THR MG 1 25 ARG H 3.960 . 4.950 2.629 1.769 4.127 0.031 16 0 "[ . 1 . 2 . 3]" 1
386 1 23 THR MG 1 35 CYS HA 4.710 . 5.890 4.584 4.157 4.914 . 0 0 "[ . 1 . 2 . 3]" 1
387 1 23 THR MG 1 36 TYR H 4.310 . 5.380 3.728 3.193 4.501 . 0 0 "[ . 1 . 2 . 3]" 1
388 1 24 SER H 1 26 GLY H 4.580 3.440 5.730 5.852 5.801 5.930 0.200 18 0 "[ . 1 . 2 . 3]" 1
389 1 26 GLY QA 1 35 CYS HA 3.650 . 4.560 2.205 2.007 2.982 . 0 0 "[ . 1 . 2 . 3]" 1
390 1 26 GLY QA 1 36 TYR QE 5.640 . 7.050 4.366 4.053 4.668 . 0 0 "[ . 1 . 2 . 3]" 1
391 1 26 GLY QA 1 36 TYR H 4.210 . 5.260 2.482 2.069 2.963 . 0 0 "[ . 1 . 2 . 3]" 1
392 1 26 GLY QA 1 36 TYR QD 4.220 . 5.280 2.379 2.121 2.862 . 0 0 "[ . 1 . 2 . 3]" 1
393 1 26 GLY H 1 35 CYS HA 5.140 3.850 6.420 4.883 4.670 5.781 . 0 0 "[ . 1 . 2 . 3]" 1
394 1 26 GLY H 1 36 TYR HB2 3.990 2.990 4.980 3.614 3.518 3.828 . 0 0 "[ . 1 . 2 . 3]" 1
395 1 26 GLY H 1 36 TYR QD 5.160 . 6.450 4.163 3.869 4.621 . 0 0 "[ . 1 . 2 . 3]" 1
396 1 26 GLY H 1 36 TYR QE 5.500 . 6.870 6.164 5.904 6.283 . 0 0 "[ . 1 . 2 . 3]" 1
397 1 27 LYS QB 1 36 TYR QD 4.060 . 5.080 2.824 2.147 3.559 . 0 0 "[ . 1 . 2 . 3]" 1
398 1 27 LYS QB 1 36 TYR QE 3.460 . 4.320 2.323 1.925 3.451 . 0 0 "[ . 1 . 2 . 3]" 1
399 1 27 LYS QG 1 36 TYR QD 4.110 . 5.140 3.064 2.307 4.169 . 0 0 "[ . 1 . 2 . 3]" 1
400 1 27 LYS QG 1 36 TYR QE 3.780 . 4.730 3.451 2.072 3.903 . 0 0 "[ . 1 . 2 . 3]" 1
401 1 27 LYS QD 1 36 TYR QE 3.990 . 4.990 3.680 3.138 4.075 . 0 0 "[ . 1 . 2 . 3]" 1
402 1 27 LYS H 1 33 ABA HG1 5.020 . 6.270 6.142 5.189 7.488 1.218 26 11 "[ * .* **1* * .* **- .+ 3]" 1
403 1 27 LYS H 1 34 ARG H 3.300 2.470 4.120 4.029 3.568 4.181 0.061 18 0 "[ . 1 . 2 . 3]" 1
404 1 27 LYS H 1 35 CYS HA 3.730 2.800 4.660 3.520 3.153 3.944 . 0 0 "[ . 1 . 2 . 3]" 1
405 1 27 LYS H 1 36 TYR QD 4.170 . 5.210 2.002 1.616 2.574 0.184 5 0 "[ . 1 . 2 . 3]" 1
406 1 27 LYS H 1 36 TYR QE 3.930 . 4.910 3.028 2.667 3.736 . 0 0 "[ . 1 . 2 . 3]" 1
407 1 28 CYS HA 1 32 LYS H 3.920 2.940 4.900 4.977 4.913 5.061 0.161 22 0 "[ . 1 . 2 . 3]" 1
408 1 28 CYS HA 1 33 ABA HA 3.860 2.890 4.820 3.225 2.915 3.497 . 0 0 "[ . 1 . 2 . 3]" 1
409 1 28 CYS HA 1 33 ABA HG1 4.690 . 5.860 5.629 4.578 6.900 1.040 26 9 "[ * . *-1* * .* ** .+ 3]" 1
410 1 28 CYS HA 1 34 ARG H 3.820 2.870 4.780 2.879 2.782 3.060 0.088 22 0 "[ . 1 . 2 . 3]" 1
411 1 28 CYS HB3 1 34 ARG H 4.100 3.070 5.120 3.325 2.918 4.179 0.152 19 0 "[ . 1 . 2 . 3]" 1
412 1 29 MET HA 1 31 LYS H 3.950 2.960 4.930 5.084 4.991 5.140 0.210 29 0 "[ . 1 . 2 . 3]" 1
413 1 29 MET HB2 1 36 TYR QE 5.250 . 6.560 5.681 5.391 5.912 . 0 0 "[ . 1 . 2 . 3]" 1
414 1 29 MET QG 1 36 TYR QE 5.880 . 7.350 5.883 5.775 5.953 . 0 0 "[ . 1 . 2 . 3]" 1
415 1 29 MET H 1 31 LYS H 3.160 2.370 3.950 3.986 3.809 4.029 0.079 20 0 "[ . 1 . 2 . 3]" 1
416 1 29 MET H 1 32 LYS H 3.200 2.400 4.000 3.058 2.794 3.342 . 0 0 "[ . 1 . 2 . 3]" 1
417 1 29 MET H 1 33 ABA HA 3.560 2.670 4.450 4.374 4.073 4.539 0.089 25 0 "[ . 1 . 2 . 3]" 1
418 1 30 ASN HA 1 32 LYS H 4.440 3.330 5.550 5.122 4.912 5.383 . 0 0 "[ . 1 . 2 . 3]" 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 6
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 40.822
_Distance_constraint_stats_list.Viol_max 0.065
_Distance_constraint_stats_list.Viol_rms 0.0175
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0400
_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 7 CYS 1.338 0.065 6 0 "[ . 1 . 2 . 3]"
1 17 CYS 0.023 0.009 7 0 "[ . 1 . 2 . 3]"
1 28 CYS 1.338 0.065 6 0 "[ . 1 . 2 . 3]"
1 35 CYS 0.023 0.009 7 0 "[ . 1 . 2 . 3]"
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 7 CYS SG 1 28 CYS SG 2.100 . 2.100 2.028 2.022 2.033 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 7 CYS SG 1 28 CYS CB 3.100 3.000 3.100 2.955 2.935 2.981 0.065 6 0 "[ . 1 . 2 . 3]" 2
3 1 7 CYS CB 1 28 CYS SG 3.100 3.000 3.100 3.065 3.002 3.094 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 17 CYS SG 1 35 CYS SG 2.100 . 2.100 2.037 2.031 2.043 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 17 CYS SG 1 35 CYS CB 3.100 3.000 3.100 3.029 3.002 3.056 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 17 CYS CB 1 35 CYS SG 3.100 3.000 3.100 3.019 2.991 3.050 0.009 7 0 "[ . 1 . 2 . 3]" 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 10
_Distance_constraint_stats_list.Viol_count 26
_Distance_constraint_stats_list.Viol_total 194.776
_Distance_constraint_stats_list.Viol_max 0.335
_Distance_constraint_stats_list.Viol_rms 0.0731
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0216
_Distance_constraint_stats_list.Viol_average_violations_only 0.2497
_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 3 THR 0.134 0.085 16 0 "[ . 1 . 2 . 3]"
1 7 CYS 6.358 0.335 14 0 "[ . 1 . 2 . 3]"
1 12 GLU 6.358 0.335 14 0 "[ . 1 . 2 . 3]"
1 13 ABA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 28 CYS 6.358 0.335 14 0 "[ . 1 . 2 . 3]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 33 ABA 0.134 0.085 16 0 "[ . 1 . 2 . 3]"
1 34 ARG 0.134 0.085 16 0 "[ . 1 . 2 . 3]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 12 GLU H 1 13 ABA HG1 4.450 . 5.560 4.015 3.473 4.559 . 0 0 "[ . 1 . 2 . 3]" 3
2 1 16 VAL MG1 1 19 ARG H 4.450 . 5.560 4.806 4.616 5.152 . 0 0 "[ . 1 . 2 . 3]" 3
3 1 14 TRP QB 1 22 ASN HA 3.160 . 3.950 3.619 3.025 3.902 . 0 0 "[ . 1 . 2 . 3]" 3
4 1 7 CYS HA 1 12 GLU QG 3.520 2.640 4.400 2.456 2.305 2.839 0.335 14 0 "[ . 1 . 2 . 3]" 3
5 1 3 THR HG1 1 33 ABA HB3 3.200 . 4.000 3.787 3.559 4.085 0.085 16 0 "[ . 1 . 2 . 3]" 3
6 1 3 THR HG1 1 33 ABA HB2 3.200 . 4.000 2.449 2.136 2.803 . 0 0 "[ . 1 . 2 . 3]" 3
7 1 17 CYS HB3 1 35 CYS HA 4.020 3.020 5.030 3.613 3.498 3.721 . 0 0 "[ . 1 . 2 . 3]" 3
8 1 3 THR MG 1 33 ABA H 4.060 . 5.080 3.476 3.156 3.985 . 0 0 "[ . 1 . 2 . 3]" 3
9 1 14 TRP H 1 14 TRP HE1 4.370 3.280 5.460 4.972 4.537 5.220 . 0 0 "[ . 1 . 2 . 3]" 3
10 1 17 CYS HB3 1 22 ASN H 3.760 2.820 4.700 3.910 3.399 4.287 . 0 0 "[ . 1 . 2 . 3]" 3
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 2:32:19 PM GMT (wattos1)