NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654929 |
6zss   |
34532 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6zss
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 522
_Distance_constraint_stats_list.Viol_count 2658
_Distance_constraint_stats_list.Viol_total 11904.521
_Distance_constraint_stats_list.Viol_max 1.898
_Distance_constraint_stats_list.Viol_rms 0.1526
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0570
_Distance_constraint_stats_list.Viol_average_violations_only 0.2239
_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 ILE 1.874 0.169 1 0 "[ . 1 . 2]"
1 3 GLN 19.542 0.547 1 2 "[+ . 1 .- 2]"
1 4 CYS 17.355 0.468 13 0 "[ . 1 . 2]"
1 5 TYR 24.662 0.650 15 15 "[ ***** -*** **+ ***2]"
1 6 GLN 55.174 1.023 13 20 [************+-******]
1 7 CYS 37.865 0.746 19 14 "[ *** * *** *-* **+*]"
1 8 GLU 1.413 0.500 17 1 "[ . 1 . + 2]"
1 9 GLU 3.915 0.629 3 2 "[ + . 1 -. 2]"
1 10 PHE 4.505 0.629 3 2 "[ + . 1 -. 2]"
1 11 GLN 3.793 0.331 10 0 "[ . 1 . 2]"
1 12 LEU 3.111 0.266 9 0 "[ . 1 . 2]"
1 13 ASN 2.506 0.434 1 0 "[ . 1 . 2]"
1 14 ASN 2.359 0.578 1 2 "[+ . - 1 . 2]"
1 15 ASP 5.986 0.578 1 3 "[+ . - 1 . *]"
1 16 CYS 4.615 0.517 20 1 "[ . 1 . +]"
1 17 SER 4.356 0.585 19 1 "[ . 1 . +2]"
1 18 SER 3.573 0.219 18 0 "[ . 1 . 2]"
1 19 PRO 3.805 0.227 16 0 "[ . 1 . 2]"
1 20 GLU 4.187 0.328 12 0 "[ . 1 . 2]"
1 21 PHE 29.365 0.659 13 19 "[***** **-***+*******]"
1 22 ILE 17.563 1.023 13 9 "[ * .-***** + * 2]"
1 23 VAL 23.585 0.468 13 0 "[ . 1 . 2]"
1 24 ASN 15.726 0.378 10 0 "[ . 1 . 2]"
1 25 CYS 1.332 0.223 18 0 "[ . 1 . 2]"
1 30 GLN 1.103 0.318 18 0 "[ . 1 . 2]"
1 31 ASP 0.081 0.047 2 0 "[ . 1 . 2]"
1 32 MET 26.824 0.663 11 8 "[* .* * *+ -* * 2]"
1 33 CYS 34.772 0.686 15 12 "[ ***- ** ** + * **]"
1 34 GLN 27.630 0.628 16 12 "[** ** * 1* **.+-**2]"
1 35 LYS 20.463 0.574 4 10 "[* +* 1** .***-*]"
1 36 GLU 25.585 0.550 19 11 "[ -**. * *1*** .* +*]"
1 37 VAL 33.470 0.733 8 14 "[** *.**+ *** *. ***-]"
1 38 MET 18.483 0.587 4 9 "[ +** -*** * .* 2]"
1 39 GLU 10.113 0.967 18 9 "[ ** ** 1- ** +*2]"
1 40 GLN 30.183 0.967 18 13 "[ ******** *-*+*2]"
1 41 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLY 20.479 0.590 10 9 "[ ** **+ .-***2]"
1 44 ILE 3.301 0.154 6 0 "[ . 1 . 2]"
1 45 MET 19.507 0.587 4 9 "[ +** -*** * .* 2]"
1 46 TYR 4.073 0.487 16 0 "[ . 1 . 2]"
1 47 ARG 27.037 0.550 19 11 "[ -**. * *1*** .* +*]"
1 48 LYS 26.982 0.746 19 14 "[ *** * *** *-* **+*]"
1 49 SER 28.026 0.776 16 12 "[** ** * 1* **.+-**2]"
1 50 CYS 9.063 0.776 16 1 "[ . 1 .+ 2]"
1 51 ALA 26.705 0.663 11 8 "[* .* * *+ -* * 2]"
1 52 SER 10.489 0.575 14 3 "[ . * 1 +* 2]"
1 53 SER 19.316 0.528 8 3 "[ - . + * . 2]"
1 54 ALA 21.983 0.687 4 20 [***+**************-*]
1 55 ALA 26.897 0.674 16 20 [****-**********+****]
1 56 CYS 38.780 0.611 14 17 "[** **** ***-*+*****2]"
1 57 LEU 24.339 0.535 11 4 "[ - . * *+ . 2]"
1 58 ILE 62.991 1.898 18 20 [*****************+-*]
1 59 ALA 58.329 1.898 18 20 [****-************+**]
1 60 SER 28.132 0.611 14 16 "[** **** ***-*+.****2]"
1 61 ALA 5.584 0.535 11 1 "[ . 1+ . 2]"
1 62 GLY 6.782 0.745 9 2 "[ . -+1 . 2]"
1 63 TYR 1.287 0.094 2 0 "[ . 1 . 2]"
1 67 CYS 0.103 0.036 8 0 "[ . 1 . 2]"
1 68 SER 0.263 0.050 16 0 "[ . 1 . 2]"
1 69 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 GLY 0.162 0.064 17 0 "[ . 1 . 2]"
1 71 LYS 14.042 0.598 20 11 "[ * ***-*** *.* +]"
1 72 LEU 0.839 0.228 17 0 "[ . 1 . 2]"
1 73 ASN 8.519 0.510 19 1 "[ . 1 . +2]"
1 74 SER 13.776 0.598 20 11 "[ * ***-*** *.* +]"
1 75 VAL 9.628 0.510 19 1 "[ . 1 . +2]"
1 76 CYS 31.976 0.717 19 14 "[** *.*** *** *. **+-]"
1 77 ILE 2.142 0.733 8 1 "[ . + 1 . 2]"
1 78 SER 20.634 0.574 4 10 "[* +* 1** .***-*]"
1 79 CYS 0.196 0.066 5 0 "[ . 1 . 2]"
1 80 CYS 30.258 0.686 15 12 "[ ***- ** ** + * **]"
1 81 ASN 3.876 0.265 10 0 "[ . 1 . 2]"
1 82 THR 2.737 0.191 20 0 "[ . 1 . 2]"
1 83 PRO 0.928 0.146 3 0 "[ . 1 . 2]"
1 84 LEU 12.316 0.547 1 2 "[+ . 1 .- 2]"
1 85 CYS 1.426 0.146 3 0 "[ . 1 . 2]"
1 86 ASN 19.132 0.650 15 15 "[ ***** -*** **+ ***2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 TYR QE 1 22 ILE MD . . 4.910 3.018 2.621 4.313 . 0 0 "[ . 1 . 2]" 1
2 1 51 ALA MB 1 56 CYS QB . . 3.570 3.592 3.143 3.732 0.162 20 0 "[ . 1 . 2]" 1
3 1 38 MET HA 1 75 VAL HA . . 4.180 3.037 2.164 3.978 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLN HA 1 24 ASN HA . . 4.050 2.328 1.972 2.591 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE MD 1 81 ASN HA . . 4.270 3.850 3.238 4.319 0.049 1 0 "[ . 1 . 2]" 1
6 1 32 MET HA 1 81 ASN HA . . 4.120 3.523 2.933 4.171 0.051 20 0 "[ . 1 . 2]" 1
7 1 6 GLN HG2 1 49 SER HA . . 4.330 3.353 2.825 3.586 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE MD 1 32 MET HA . . 4.340 3.454 2.369 4.431 0.091 20 0 "[ . 1 . 2]" 1
9 1 6 GLN HG3 1 49 SER HA . . 3.760 1.954 1.874 2.002 . 0 0 "[ . 1 . 2]" 1
10 1 4 CYS HA 1 84 LEU HA . . 4.380 2.959 2.649 3.295 . 0 0 "[ . 1 . 2]" 1
11 1 4 CYS HA 1 84 LEU QD . . 4.290 3.118 2.762 3.479 . 0 0 "[ . 1 . 2]" 1
12 1 33 CYS HA 1 50 CYS HA . . 4.180 2.590 2.095 3.194 . 0 0 "[ . 1 . 2]" 1
13 1 37 VAL HA 1 46 TYR HA . . 4.380 2.455 1.994 2.911 . 0 0 "[ . 1 . 2]" 1
14 1 34 GLN HA 1 79 CYS HA . . 3.950 2.249 1.967 2.623 . 0 0 "[ . 1 . 2]" 1
15 1 67 CYS QB 1 76 CYS HA . . 3.920 3.456 2.426 3.863 . 0 0 "[ . 1 . 2]" 1
16 1 22 ILE MD 1 84 LEU QD . . 4.440 1.890 1.705 2.156 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLN QB 1 84 LEU QD . . 4.580 2.347 1.928 3.173 . 0 0 "[ . 1 . 2]" 1
18 1 51 ALA MB 1 55 ALA MB . . 4.180 2.863 2.482 3.765 . 0 0 "[ . 1 . 2]" 1
19 1 4 CYS QB 1 86 ASN QD . . 3.730 3.302 3.099 3.562 . 0 0 "[ . 1 . 2]" 1
20 1 35 LYS HA 1 48 LYS HA . . 4.180 2.465 2.025 3.154 . 0 0 "[ . 1 . 2]" 1
21 1 6 GLN HB3 1 23 VAL MG2 . . 4.060 2.622 2.063 3.442 . 0 0 "[ . 1 . 2]" 1
22 1 22 ILE MG 1 84 LEU QD . . 4.030 1.848 1.744 1.954 . 0 0 "[ . 1 . 2]" 1
23 1 18 SER HA 1 19 PRO HD2 . . 3.200 2.335 2.273 2.430 . 0 0 "[ . 1 . 2]" 1
24 1 18 SER HA 1 19 PRO HD3 . . 3.610 2.276 2.260 2.309 . 0 0 "[ . 1 . 2]" 1
25 1 35 LYS QD 1 37 VAL MG2 . . 3.930 3.084 1.885 3.944 0.014 10 0 "[ . 1 . 2]" 1
26 1 60 SER HB2 1 61 ALA MB . . 3.770 3.716 3.466 3.874 0.104 16 0 "[ . 1 . 2]" 1
27 1 82 THR HA 1 83 PRO HD3 . . 3.740 2.300 2.263 2.346 . 0 0 "[ . 1 . 2]" 1
28 1 82 THR HA 1 83 PRO HD2 . . 3.340 2.387 2.269 2.502 . 0 0 "[ . 1 . 2]" 1
29 1 2 ILE MG 1 25 CYS HB2 . . 4.480 3.339 1.973 4.505 0.025 10 0 "[ . 1 . 2]" 1
30 1 6 GLN HE22 1 6 GLN HG2 . . 3.720 3.668 3.439 4.098 0.378 6 0 "[ . 1 . 2]" 1
31 1 6 GLN HE22 1 23 VAL MG1 . . 4.080 3.580 2.949 4.077 . 0 0 "[ . 1 . 2]" 1
32 1 6 GLN HE22 1 23 VAL MG2 . . 4.290 3.731 2.733 4.218 . 0 0 "[ . 1 . 2]" 1
33 1 85 CYS H 1 86 ASN H . . 3.130 2.456 2.372 2.609 . 0 0 "[ . 1 . 2]" 1
34 1 84 LEU HG 1 85 CYS H . . 5.080 5.108 5.054 5.132 0.052 1 0 "[ . 1 . 2]" 1
35 1 84 LEU H 1 85 CYS H . . 3.160 2.851 2.690 3.029 . 0 0 "[ . 1 . 2]" 1
36 1 85 CYS H 1 85 CYS QB . . 3.060 2.235 2.163 2.295 . 0 0 "[ . 1 . 2]" 1
37 1 84 LEU HB2 1 85 CYS H . . 4.680 4.298 4.182 4.406 . 0 0 "[ . 1 . 2]" 1
38 1 84 LEU HA 1 85 CYS H . . 3.210 2.687 2.611 2.814 . 0 0 "[ . 1 . 2]" 1
39 1 83 PRO HA 1 85 CYS H . . 3.940 3.923 3.647 4.086 0.146 3 0 "[ . 1 . 2]" 1
40 1 84 LEU QD 1 85 CYS H . . 4.510 4.181 4.109 4.280 . 0 0 "[ . 1 . 2]" 1
41 1 4 CYS HA 1 85 CYS H . . 4.690 3.499 3.079 3.837 . 0 0 "[ . 1 . 2]" 1
42 1 84 LEU HB3 1 85 CYS H . . 4.830 4.410 4.331 4.468 . 0 0 "[ . 1 . 2]" 1
43 1 33 CYS H 1 80 CYS H . . 3.530 2.802 2.447 3.137 . 0 0 "[ . 1 . 2]" 1
44 1 32 MET HG3 1 33 CYS H . . 4.360 3.315 2.295 4.404 0.044 1 0 "[ . 1 . 2]" 1
45 1 32 MET QB 1 33 CYS H . . 3.320 2.220 2.066 2.627 . 0 0 "[ . 1 . 2]" 1
46 1 33 CYS H 1 34 GLN H . . 5.010 4.402 3.952 4.535 . 0 0 "[ . 1 . 2]" 1
47 1 32 MET HG2 1 33 CYS H . . 4.410 4.026 3.259 4.515 0.105 13 0 "[ . 1 . 2]" 1
48 1 33 CYS H 1 51 ALA MB . . 5.200 4.549 3.030 5.077 . 0 0 "[ . 1 . 2]" 1
49 1 32 MET HA 1 33 CYS H . . 2.990 2.564 2.408 2.731 . 0 0 "[ . 1 . 2]" 1
50 1 33 CYS H 1 33 CYS HB3 . . 3.630 3.736 3.684 3.816 0.186 8 0 "[ . 1 . 2]" 1
51 1 33 CYS H 1 81 ASN HA . . 4.200 3.983 3.739 4.230 0.030 16 0 "[ . 1 . 2]" 1
52 1 18 SER H 1 18 SER HB3 . . 3.440 2.866 2.202 3.017 . 0 0 "[ . 1 . 2]" 1
53 1 17 SER H 1 18 SER H . . 2.850 2.823 2.489 3.000 0.150 18 0 "[ . 1 . 2]" 1
54 1 18 SER H 1 21 PHE H . . 4.240 4.328 4.228 4.459 0.219 18 0 "[ . 1 . 2]" 1
55 1 16 CYS HA 1 18 SER H . . 3.700 3.574 3.372 3.812 0.112 1 0 "[ . 1 . 2]" 1
56 1 18 SER H 1 18 SER HB2 . . 3.440 2.672 2.377 3.258 . 0 0 "[ . 1 . 2]" 1
57 1 17 SER HB2 1 18 SER H . . 4.650 4.444 4.147 4.633 . 0 0 "[ . 1 . 2]" 1
58 1 5 TYR QE 1 18 SER H . . 4.570 3.760 2.016 4.624 0.054 9 0 "[ . 1 . 2]" 1
59 1 17 SER HA 1 18 SER H . . 3.440 2.769 2.669 2.884 . 0 0 "[ . 1 . 2]" 1
60 1 5 TYR QD 1 18 SER H . . 4.330 4.316 4.032 4.470 0.140 15 0 "[ . 1 . 2]" 1
61 1 4 CYS H 1 4 CYS QB . . 3.380 2.750 2.652 2.815 . 0 0 "[ . 1 . 2]" 1
62 1 4 CYS H 1 22 ILE HA . . 4.700 3.925 3.792 4.177 . 0 0 "[ . 1 . 2]" 1
63 1 4 CYS H 1 23 VAL MG1 . . 4.840 4.986 4.828 5.092 0.252 4 0 "[ . 1 . 2]" 1
64 1 4 CYS H 1 24 ASN HA . . 4.000 3.855 3.603 4.120 0.120 8 0 "[ . 1 . 2]" 1
65 1 4 CYS H 1 84 LEU QD . . 4.070 3.881 3.486 4.076 0.006 10 0 "[ . 1 . 2]" 1
66 1 4 CYS H 1 25 CYS H . . 3.740 3.676 3.249 3.876 0.136 10 0 "[ . 1 . 2]" 1
67 1 4 CYS H 1 23 VAL MG2 . . 3.670 2.807 2.497 3.222 . 0 0 "[ . 1 . 2]" 1
68 1 4 CYS H 1 22 ILE MG . . 4.130 3.145 2.802 3.437 . 0 0 "[ . 1 . 2]" 1
69 1 3 GLN HA 1 4 CYS H . . 2.730 2.350 2.253 2.485 . 0 0 "[ . 1 . 2]" 1
70 1 6 GLN HG2 1 50 CYS H . . 4.320 4.473 4.167 4.718 0.398 14 0 "[ . 1 . 2]" 1
71 1 6 GLN HB3 1 50 CYS H . . 4.280 4.465 4.344 4.590 0.310 20 0 "[ . 1 . 2]" 1
72 1 49 SER HB2 1 50 CYS H . . 3.200 2.823 2.264 3.976 0.776 16 1 "[ . 1 .+ 2]" 1
73 1 6 GLN HG3 1 50 CYS H . . 4.210 3.126 2.438 3.603 . 0 0 "[ . 1 . 2]" 1
74 1 6 GLN HB2 1 50 CYS H . . 4.790 2.877 2.724 3.017 . 0 0 "[ . 1 . 2]" 1
75 1 45 MET HB3 1 46 TYR H . . 4.340 3.332 2.499 4.231 . 0 0 "[ . 1 . 2]" 1
76 1 46 TYR H 1 46 TYR QE . . 4.880 4.241 4.066 4.358 . 0 0 "[ . 1 . 2]" 1
77 1 10 PHE QD 1 46 TYR H . . 4.330 3.648 1.930 4.433 0.103 17 0 "[ . 1 . 2]" 1
78 1 11 GLN H 1 46 TYR H . . 3.760 3.576 2.782 4.091 0.331 10 0 "[ . 1 . 2]" 1
79 1 45 MET HA 1 46 TYR H . . 2.850 2.297 2.150 2.468 . 0 0 "[ . 1 . 2]" 1
80 1 46 TYR H 1 46 TYR HB2 . . 4.060 3.856 3.736 3.972 . 0 0 "[ . 1 . 2]" 1
81 1 46 TYR H 1 46 TYR HB3 . . 3.590 3.476 3.157 3.678 0.088 13 0 "[ . 1 . 2]" 1
82 1 46 TYR H 1 46 TYR QD . . 3.470 2.967 1.972 3.269 . 0 0 "[ . 1 . 2]" 1
83 1 32 MET ME 1 81 ASN H . . 5.290 4.751 3.230 5.358 0.068 5 0 "[ . 1 . 2]" 1
84 1 80 CYS HA 1 81 ASN H . . 2.970 2.336 2.225 2.536 . 0 0 "[ . 1 . 2]" 1
85 1 80 CYS HB3 1 81 ASN H . . 3.830 2.718 2.248 3.060 . 0 0 "[ . 1 . 2]" 1
86 1 80 CYS HB2 1 81 ASN H . . 3.590 3.596 2.909 3.855 0.265 10 0 "[ . 1 . 2]" 1
87 1 81 ASN H 1 82 THR MG . . 4.880 3.632 2.678 4.226 . 0 0 "[ . 1 . 2]" 1
88 1 81 ASN H 1 81 ASN HB3 . . 3.840 3.686 3.547 3.865 0.025 9 0 "[ . 1 . 2]" 1
89 1 79 CYS HA 1 80 CYS H . . 2.880 2.438 2.213 2.646 . 0 0 "[ . 1 . 2]" 1
90 1 32 MET HG3 1 80 CYS H . . 4.770 4.043 2.727 4.820 0.050 1 0 "[ . 1 . 2]" 1
91 1 79 CYS HB2 1 80 CYS H . . 4.460 2.409 1.931 3.013 . 0 0 "[ . 1 . 2]" 1
92 1 32 MET QB 1 80 CYS H . . 3.850 3.390 2.727 3.874 0.024 17 0 "[ . 1 . 2]" 1
93 1 79 CYS HB3 1 80 CYS H . . 3.760 3.591 3.355 3.826 0.066 5 0 "[ . 1 . 2]" 1
94 1 33 CYS HB3 1 80 CYS H . . 4.620 4.787 4.677 4.905 0.285 16 0 "[ . 1 . 2]" 1
95 1 34 GLN HA 1 80 CYS H . . 4.540 3.834 3.513 4.145 . 0 0 "[ . 1 . 2]" 1
96 1 21 PHE QB 1 22 ILE H . . 4.240 3.272 2.973 3.634 . 0 0 "[ . 1 . 2]" 1
97 1 22 ILE H 1 22 ILE MD . . 3.470 3.542 3.496 3.575 0.105 9 0 "[ . 1 . 2]" 1
98 1 22 ILE H 1 22 ILE HB . . 2.700 2.538 2.499 2.587 . 0 0 "[ . 1 . 2]" 1
99 1 21 PHE H 1 22 ILE H . . 2.930 2.414 2.172 2.628 . 0 0 "[ . 1 . 2]" 1
100 1 22 ILE H 1 23 VAL H . . 4.330 4.385 4.323 4.439 0.109 17 0 "[ . 1 . 2]" 1
101 1 22 ILE H 1 22 ILE HG12 . . 3.460 3.436 3.292 3.579 0.119 13 0 "[ . 1 . 2]" 1
102 1 19 PRO HA 1 22 ILE H . . 3.930 3.529 3.036 3.950 0.020 9 0 "[ . 1 . 2]" 1
103 1 20 GLU HA 1 22 ILE H . . 4.220 3.749 3.422 4.164 . 0 0 "[ . 1 . 2]" 1
104 1 22 ILE H 1 22 ILE HG13 . . 2.960 2.133 1.997 2.259 . 0 0 "[ . 1 . 2]" 1
105 1 5 TYR QE 1 22 ILE H . . 4.600 4.179 3.755 4.643 0.043 1 0 "[ . 1 . 2]" 1
106 1 20 GLU H 1 22 ILE H . . 4.440 3.992 3.757 4.128 . 0 0 "[ . 1 . 2]" 1
107 1 5 TYR QD 1 22 ILE H . . 4.410 4.181 3.597 4.445 0.035 15 0 "[ . 1 . 2]" 1
108 1 22 ILE H 1 22 ILE MG . . 4.580 3.769 3.762 3.782 . 0 0 "[ . 1 . 2]" 1
109 1 35 LYS H 1 78 SER H . . 3.670 3.029 2.634 3.408 . 0 0 "[ . 1 . 2]" 1
110 1 77 ILE HG13 1 78 SER H . . 4.790 4.296 2.631 4.841 0.051 18 0 "[ . 1 . 2]" 1
111 1 77 ILE HA 1 78 SER H . . 2.790 2.231 2.156 2.401 . 0 0 "[ . 1 . 2]" 1
112 1 35 LYS HA 1 78 SER H . . 5.320 5.011 4.610 5.364 0.044 4 0 "[ . 1 . 2]" 1
113 1 77 ILE HG12 1 78 SER H . . 4.290 3.761 1.938 4.514 0.224 6 0 "[ . 1 . 2]" 1
114 1 77 ILE MG 1 78 SER H . . 3.390 2.469 2.020 3.516 0.126 8 0 "[ . 1 . 2]" 1
115 1 78 SER H 1 78 SER QB . . 3.550 2.882 2.518 3.228 . 0 0 "[ . 1 . 2]" 1
116 1 61 ALA H 1 61 ALA MB . . 3.040 2.172 2.096 2.234 . 0 0 "[ . 1 . 2]" 1
117 1 60 SER HB2 1 61 ALA H . . 3.620 2.272 1.944 2.594 . 0 0 "[ . 1 . 2]" 1
118 1 60 SER HB3 1 61 ALA H . . 4.350 3.487 2.862 3.868 . 0 0 "[ . 1 . 2]" 1
119 1 6 GLN HG2 1 7 CYS H . . 3.800 3.565 2.655 4.025 0.225 14 0 "[ . 1 . 2]" 1
120 1 7 CYS H 1 7 CYS HB3 . . 4.150 2.993 2.805 3.191 . 0 0 "[ . 1 . 2]" 1
121 1 7 CYS H 1 8 GLU HA . . 4.850 4.541 4.228 5.120 0.270 19 0 "[ . 1 . 2]" 1
122 1 6 GLN HB3 1 7 CYS H . . 4.230 4.339 4.192 4.460 0.230 14 0 "[ . 1 . 2]" 1
123 1 7 CYS H 1 8 GLU H . . 4.520 3.743 3.290 4.249 . 0 0 "[ . 1 . 2]" 1
124 1 6 GLN HG3 1 7 CYS H . . 3.600 3.360 2.724 3.908 0.308 7 0 "[ . 1 . 2]" 1
125 1 7 CYS H 1 48 LYS H . . 3.410 3.189 2.858 3.585 0.175 11 0 "[ . 1 . 2]" 1
126 1 7 CYS H 1 49 SER HA . . 3.960 3.317 3.022 3.790 . 0 0 "[ . 1 . 2]" 1
127 1 58 ILE MD 1 59 ALA H . . 4.950 4.414 4.315 4.659 . 0 0 "[ . 1 . 2]" 1
128 1 58 ILE HB 1 59 ALA H . . 3.470 2.319 2.189 2.627 . 0 0 "[ . 1 . 2]" 1
129 1 57 LEU HA 1 59 ALA H . . 4.650 4.672 4.340 4.797 0.147 9 0 "[ . 1 . 2]" 1
130 1 58 ILE MG 1 59 ALA H . . 3.840 3.538 3.348 3.785 . 0 0 "[ . 1 . 2]" 1
131 1 58 ILE QG 1 59 ALA H . . 4.490 3.592 3.534 3.668 . 0 0 "[ . 1 . 2]" 1
132 1 59 ALA H 1 59 ALA MB . . 2.910 2.101 2.024 2.231 . 0 0 "[ . 1 . 2]" 1
133 1 86 ASN H 1 86 ASN HB3 . . 3.610 3.617 3.541 3.651 0.041 4 0 "[ . 1 . 2]" 1
134 1 86 ASN H 1 86 ASN HB2 . . 4.040 2.704 2.259 2.899 . 0 0 "[ . 1 . 2]" 1
135 1 33 CYS HB2 1 86 ASN H . . 4.590 3.981 3.380 4.521 . 0 0 "[ . 1 . 2]" 1
136 1 30 GLN HE22 1 30 GLN HG2 . . 4.040 3.688 3.436 4.048 0.008 11 0 "[ . 1 . 2]" 1
137 1 14 ASN H 1 14 ASN HD21 . . 4.670 3.964 2.563 4.932 0.262 16 0 "[ . 1 . 2]" 1
138 1 74 SER H 1 74 SER QB . . 3.100 2.484 2.157 2.889 . 0 0 "[ . 1 . 2]" 1
139 1 71 LYS QB 1 74 SER H . . 4.600 3.989 3.254 4.936 0.336 19 0 "[ . 1 . 2]" 1
140 1 39 GLU QB 1 74 SER H . . 3.480 3.206 2.514 3.458 . 0 0 "[ . 1 . 2]" 1
141 1 73 ASN H 1 74 SER H . . 3.680 2.995 2.642 3.186 . 0 0 "[ . 1 . 2]" 1
142 1 74 SER H 1 75 VAL H . . 3.950 3.985 3.849 4.205 0.255 19 0 "[ . 1 . 2]" 1
143 1 30 GLN HA 1 32 MET H . . 4.780 4.123 3.442 4.872 0.092 20 0 "[ . 1 . 2]" 1
144 1 32 MET H 1 51 ALA MB . . 5.010 4.236 3.684 4.726 . 0 0 "[ . 1 . 2]" 1
145 1 9 GLU HB3 1 11 GLN HE22 . . 5.390 4.941 3.240 5.576 0.186 10 0 "[ . 1 . 2]" 1
146 1 11 GLN HB3 1 11 GLN HE22 . . 5.350 3.711 3.239 4.711 . 0 0 "[ . 1 . 2]" 1
147 1 9 GLU HB2 1 11 GLN HE22 . . 4.810 3.652 1.939 4.777 . 0 0 "[ . 1 . 2]" 1
148 1 11 GLN HE22 1 11 GLN HG3 . . 3.940 3.896 3.634 4.099 0.159 9 0 "[ . 1 . 2]" 1
149 1 17 SER H 1 17 SER HB3 . . 3.280 3.163 2.528 3.865 0.585 19 1 "[ . 1 . +2]" 1
150 1 17 SER H 1 17 SER HB2 . . 3.840 3.174 2.534 3.953 0.113 1 0 "[ . 1 . 2]" 1
151 1 47 ARG H 1 47 ARG HD2 . . 4.730 4.371 3.402 4.864 0.134 1 0 "[ . 1 . 2]" 1
152 1 47 ARG H 1 47 ARG HD3 . . 4.730 4.474 3.736 4.966 0.236 8 0 "[ . 1 . 2]" 1
153 1 47 ARG H 1 47 ARG HG2 . . 4.780 3.484 1.945 4.769 . 0 0 "[ . 1 . 2]" 1
154 1 69 PRO QG 1 70 GLY H . . 5.100 2.560 1.921 4.602 . 0 0 "[ . 1 . 2]" 1
155 1 84 LEU H 1 84 LEU HG . . 3.390 3.112 2.819 3.718 0.328 16 0 "[ . 1 . 2]" 1
156 1 84 LEU H 1 84 LEU HB2 . . 3.860 3.525 3.282 3.715 . 0 0 "[ . 1 . 2]" 1
157 1 3 GLN QG 1 84 LEU H . . 4.970 4.852 3.112 5.194 0.224 7 0 "[ . 1 . 2]" 1
158 1 84 LEU H 1 84 LEU QD . . 3.340 2.540 2.000 2.936 . 0 0 "[ . 1 . 2]" 1
159 1 84 LEU H 1 84 LEU HA . . 2.870 2.277 2.273 2.288 . 0 0 "[ . 1 . 2]" 1
160 1 83 PRO HA 1 84 LEU H . . 2.920 2.201 2.152 2.293 . 0 0 "[ . 1 . 2]" 1
161 1 3 GLN H 1 84 LEU H . . 4.590 4.053 3.357 4.620 0.030 16 0 "[ . 1 . 2]" 1
162 1 4 CYS HA 1 84 LEU H . . 3.680 2.514 2.081 3.045 . 0 0 "[ . 1 . 2]" 1
163 1 3 GLN QB 1 84 LEU H . . 4.390 3.712 3.165 4.546 0.156 18 0 "[ . 1 . 2]" 1
164 1 83 PRO HB2 1 84 LEU H . . 3.960 3.269 2.906 3.644 . 0 0 "[ . 1 . 2]" 1
165 1 21 PHE H 1 21 PHE QB . . 3.110 2.355 2.219 2.469 . 0 0 "[ . 1 . 2]" 1
166 1 21 PHE H 1 22 ILE MD . . 4.700 4.651 4.547 4.759 0.059 12 0 "[ . 1 . 2]" 1
167 1 21 PHE H 1 22 ILE HG12 . . 5.060 5.012 4.839 5.116 0.056 12 0 "[ . 1 . 2]" 1
168 1 19 PRO HA 1 21 PHE H . . 4.300 3.747 3.583 3.847 . 0 0 "[ . 1 . 2]" 1
169 1 21 PHE H 1 22 ILE HG13 . . 4.030 3.470 3.351 3.575 . 0 0 "[ . 1 . 2]" 1
170 1 20 GLU QG 1 21 PHE H . . 3.510 2.904 2.337 3.838 0.328 12 0 "[ . 1 . 2]" 1
171 1 5 TYR QE 1 21 PHE H . . 5.340 4.007 3.771 4.238 . 0 0 "[ . 1 . 2]" 1
172 1 20 GLU H 1 21 PHE H . . 3.090 2.426 2.381 2.536 . 0 0 "[ . 1 . 2]" 1
173 1 5 TYR QD 1 21 PHE H . . 4.440 4.160 3.524 4.927 0.487 16 0 "[ . 1 . 2]" 1
174 1 19 PRO HB2 1 21 PHE H . . 5.230 5.260 5.123 5.353 0.123 16 0 "[ . 1 . 2]" 1
175 1 63 TYR H 1 63 TYR HB3 . . 4.090 2.540 2.256 2.759 . 0 0 "[ . 1 . 2]" 1
176 1 63 TYR H 1 63 TYR HB2 . . 3.510 3.574 3.534 3.604 0.094 2 0 "[ . 1 . 2]" 1
177 1 42 ALA H 1 42 ALA MB . . 3.300 2.148 2.035 2.244 . 0 0 "[ . 1 . 2]" 1
178 1 40 GLN HB2 1 42 ALA H . . 4.530 3.390 3.034 3.984 . 0 0 "[ . 1 . 2]" 1
179 1 40 GLN QG 1 42 ALA H . . 4.660 2.269 1.898 4.385 . 0 0 "[ . 1 . 2]" 1
180 1 12 LEU QD 1 42 ALA H . . 5.150 4.789 4.488 5.007 . 0 0 "[ . 1 . 2]" 1
181 1 41 SER QB 1 42 ALA H . . 4.130 2.726 1.973 3.465 . 0 0 "[ . 1 . 2]" 1
182 1 58 ILE H 1 58 ILE MD . . 4.080 2.968 2.187 3.653 . 0 0 "[ . 1 . 2]" 1
183 1 58 ILE H 1 58 ILE HB . . 2.850 2.769 2.737 2.924 0.074 18 0 "[ . 1 . 2]" 1
184 1 57 LEU H 1 58 ILE H . . 3.370 2.645 2.520 2.900 . 0 0 "[ . 1 . 2]" 1
185 1 58 ILE H 1 58 ILE MG . . 3.730 3.740 3.708 3.756 0.026 4 0 "[ . 1 . 2]" 1
186 1 57 LEU HG 1 58 ILE H . . 4.010 3.931 2.195 4.407 0.397 18 0 "[ . 1 . 2]" 1
187 1 58 ILE H 1 59 ALA MB . . 4.540 4.369 4.248 4.599 0.059 18 0 "[ . 1 . 2]" 1
188 1 58 ILE H 1 58 ILE QG . . 3.700 1.897 1.868 1.934 . 0 0 "[ . 1 . 2]" 1
189 1 9 GLU HA 1 10 PHE H . . 3.550 2.272 2.139 2.820 . 0 0 "[ . 1 . 2]" 1
190 1 10 PHE H 1 46 TYR H . . 5.010 5.081 4.566 5.312 0.302 1 0 "[ . 1 . 2]" 1
191 1 10 PHE H 1 10 PHE HB2 . . 3.850 3.294 2.166 3.620 . 0 0 "[ . 1 . 2]" 1
192 1 10 PHE H 1 10 PHE QD . . 3.890 2.691 2.145 3.994 0.104 10 0 "[ . 1 . 2]" 1
193 1 10 PHE H 1 10 PHE HB3 . . 3.360 2.954 2.374 3.595 0.235 14 0 "[ . 1 . 2]" 1
194 1 9 GLU HB2 1 10 PHE H . . 4.580 3.825 2.849 4.391 . 0 0 "[ . 1 . 2]" 1
195 1 9 GLU HG3 1 10 PHE H . . 5.030 4.767 4.129 5.659 0.629 3 2 "[ + . 1 -. 2]" 1
196 1 5 TYR H 1 84 LEU HA . . 4.400 3.378 2.675 3.851 . 0 0 "[ . 1 . 2]" 1
197 1 5 TYR H 1 86 ASN QD . . 3.490 3.073 2.728 3.359 . 0 0 "[ . 1 . 2]" 1
198 1 5 TYR H 1 84 LEU QD . . 3.920 3.960 3.828 4.053 0.133 10 0 "[ . 1 . 2]" 1
199 1 4 CYS HA 1 5 TYR H . . 3.090 2.319 2.228 2.537 . 0 0 "[ . 1 . 2]" 1
200 1 5 TYR H 1 33 CYS HB2 . . 4.650 4.823 4.682 4.973 0.323 15 0 "[ . 1 . 2]" 1
201 1 5 TYR H 1 5 TYR QB . . 3.260 2.280 2.149 2.445 . 0 0 "[ . 1 . 2]" 1
202 1 6 GLN H 1 6 GLN HG2 . . 4.640 4.400 4.328 4.462 . 0 0 "[ . 1 . 2]" 1
203 1 5 TYR H 1 6 GLN H . . 4.530 4.355 4.183 4.513 . 0 0 "[ . 1 . 2]" 1
204 1 6 GLN H 1 23 VAL H . . 4.150 3.679 3.141 4.181 0.031 11 0 "[ . 1 . 2]" 1
205 1 6 GLN H 1 23 VAL MG1 . . 4.200 3.818 3.416 4.266 0.066 1 0 "[ . 1 . 2]" 1
206 1 6 GLN H 1 21 PHE HA . . 4.390 4.392 4.187 4.546 0.156 18 0 "[ . 1 . 2]" 1
207 1 6 GLN H 1 6 GLN HB3 . . 3.720 2.526 2.429 2.628 . 0 0 "[ . 1 . 2]" 1
208 1 5 TYR QB 1 6 GLN H . . 4.000 3.527 3.145 3.824 . 0 0 "[ . 1 . 2]" 1
209 1 6 GLN H 1 6 GLN HG3 . . 4.790 4.623 4.504 4.784 . 0 0 "[ . 1 . 2]" 1
210 1 6 GLN H 1 6 GLN HB2 . . 3.430 2.992 2.835 3.243 . 0 0 "[ . 1 . 2]" 1
211 1 6 GLN H 1 23 VAL MG2 . . 3.750 3.021 2.655 3.786 0.036 16 0 "[ . 1 . 2]" 1
212 1 71 LYS H 1 74 SER QB . . 4.460 2.985 1.892 4.456 . 0 0 "[ . 1 . 2]" 1
213 1 71 LYS H 1 71 LYS QB . . 3.050 2.620 2.343 3.087 0.037 19 0 "[ . 1 . 2]" 1
214 1 71 LYS H 1 71 LYS QG . . 4.090 3.597 2.216 4.145 0.055 10 0 "[ . 1 . 2]" 1
215 1 70 GLY H 1 71 LYS H . . 3.540 3.007 1.884 3.604 0.064 17 0 "[ . 1 . 2]" 1
216 1 39 GLU QG 1 40 GLN H . . 4.670 3.462 2.180 4.278 . 0 0 "[ . 1 . 2]" 1
217 1 40 GLN H 1 44 ILE MD . . 4.800 4.516 3.512 4.954 0.154 6 0 "[ . 1 . 2]" 1
218 1 39 GLU HA 1 40 GLN H . . 3.390 2.186 2.140 2.288 . 0 0 "[ . 1 . 2]" 1
219 1 40 GLN H 1 40 GLN QG . . 3.470 2.555 1.931 3.344 . 0 0 "[ . 1 . 2]" 1
220 1 40 GLN H 1 45 MET H . . 5.030 3.903 3.461 4.509 . 0 0 "[ . 1 . 2]" 1
221 1 40 GLN H 1 40 GLN HB3 . . 3.330 3.334 3.228 3.560 0.230 19 0 "[ . 1 . 2]" 1
222 1 34 GLN H 1 34 GLN HG2 . . 4.370 4.221 2.591 4.900 0.530 17 1 "[ . 1 . + 2]" 1
223 1 34 GLN H 1 50 CYS HA . . 4.480 3.136 2.602 3.646 . 0 0 "[ . 1 . 2]" 1
224 1 34 GLN H 1 35 LYS H . . 4.940 4.481 4.379 4.579 . 0 0 "[ . 1 . 2]" 1
225 1 34 GLN H 1 34 GLN QB . . 3.400 2.440 2.209 2.907 . 0 0 "[ . 1 . 2]" 1
226 1 34 GLN H 1 51 ALA MB . . 4.260 3.301 2.247 3.857 . 0 0 "[ . 1 . 2]" 1
227 1 33 CYS HB3 1 34 GLN H . . 4.530 3.265 2.636 3.953 . 0 0 "[ . 1 . 2]" 1
228 1 34 GLN H 1 34 GLN HG3 . . 4.940 4.528 3.812 4.770 . 0 0 "[ . 1 . 2]" 1
229 1 33 CYS HB2 1 34 GLN H . . 4.130 3.809 3.266 4.265 0.135 8 0 "[ . 1 . 2]" 1
230 1 33 CYS HA 1 34 GLN H . . 3.060 2.211 2.139 2.392 . 0 0 "[ . 1 . 2]" 1
231 1 22 ILE HB 1 23 VAL H . . 4.600 4.351 4.278 4.408 . 0 0 "[ . 1 . 2]" 1
232 1 22 ILE HA 1 23 VAL H . . 2.790 2.152 2.140 2.173 . 0 0 "[ . 1 . 2]" 1
233 1 23 VAL H 1 23 VAL MG1 . . 3.680 2.872 2.728 3.020 . 0 0 "[ . 1 . 2]" 1
234 1 22 ILE HG12 1 23 VAL H . . 4.540 4.602 4.558 4.651 0.111 8 0 "[ . 1 . 2]" 1
235 1 23 VAL H 1 84 LEU QD . . 4.910 4.637 4.162 4.888 . 0 0 "[ . 1 . 2]" 1
236 1 23 VAL H 1 23 VAL HB . . 3.720 3.689 3.629 3.758 0.038 17 0 "[ . 1 . 2]" 1
237 1 23 VAL H 1 23 VAL MG2 . . 3.200 2.044 1.948 2.180 . 0 0 "[ . 1 . 2]" 1
238 1 22 ILE MG 1 23 VAL H . . 3.280 3.046 2.904 3.192 . 0 0 "[ . 1 . 2]" 1
239 1 34 GLN HG2 1 35 LYS H . . 4.160 3.110 2.182 4.234 0.074 8 0 "[ . 1 . 2]" 1
240 1 34 GLN QB 1 35 LYS H . . 3.640 3.444 2.768 3.692 0.052 5 0 "[ . 1 . 2]" 1
241 1 34 GLN HG3 1 35 LYS H . . 3.950 2.575 1.925 3.905 . 0 0 "[ . 1 . 2]" 1
242 1 35 LYS H 1 77 ILE MG . . 4.750 4.199 3.278 4.883 0.133 19 0 "[ . 1 . 2]" 1
243 1 34 GLN HA 1 35 LYS H . . 3.190 2.250 2.144 2.320 . 0 0 "[ . 1 . 2]" 1
244 1 53 SER HA 1 57 LEU H . . 4.360 4.414 4.321 4.527 0.167 20 0 "[ . 1 . 2]" 1
245 1 56 CYS QB 1 57 LEU H . . 3.530 2.638 2.431 2.799 . 0 0 "[ . 1 . 2]" 1
246 1 57 LEU H 1 57 LEU QB . . 3.140 2.318 2.137 2.652 . 0 0 "[ . 1 . 2]" 1
247 1 30 GLN H 1 30 GLN QB . . 3.620 2.683 2.098 3.390 . 0 0 "[ . 1 . 2]" 1
248 1 30 GLN H 1 30 GLN HG2 . . 4.040 3.251 1.920 4.358 0.318 18 0 "[ . 1 . 2]" 1
249 1 30 GLN H 1 30 GLN HG3 . . 3.750 3.198 1.913 4.035 0.285 18 0 "[ . 1 . 2]" 1
250 1 30 GLN H 1 31 ASP H . . 4.590 3.980 2.004 4.637 0.047 2 0 "[ . 1 . 2]" 1
251 1 81 ASN H 1 82 THR H . . 3.100 2.213 1.933 2.644 . 0 0 "[ . 1 . 2]" 1
252 1 82 THR H 1 82 THR HB . . 3.810 3.330 2.448 3.674 . 0 0 "[ . 1 . 2]" 1
253 1 81 ASN HB2 1 82 THR H . . 3.700 3.488 3.113 3.891 0.191 20 0 "[ . 1 . 2]" 1
254 1 80 CYS HB3 1 82 THR H . . 4.590 2.744 2.238 3.034 . 0 0 "[ . 1 . 2]" 1
255 1 81 ASN HA 1 82 THR H . . 3.250 3.278 3.072 3.429 0.179 18 0 "[ . 1 . 2]" 1
256 1 80 CYS HB2 1 82 THR H . . 3.750 3.268 2.383 3.847 0.097 9 0 "[ . 1 . 2]" 1
257 1 82 THR H 1 82 THR MG . . 3.200 2.516 1.856 3.236 0.036 13 0 "[ . 1 . 2]" 1
258 1 81 ASN HB3 1 82 THR H . . 4.770 4.219 3.907 4.500 . 0 0 "[ . 1 . 2]" 1
259 1 6 GLN HE21 1 6 GLN HG2 . . 3.540 2.645 2.124 3.552 0.012 6 0 "[ . 1 . 2]" 1
260 1 6 GLN HE21 1 23 VAL MG1 . . 4.090 3.163 1.976 4.006 . 0 0 "[ . 1 . 2]" 1
261 1 6 GLN HE21 1 23 VAL MG2 . . 4.320 3.360 2.169 4.359 0.039 20 0 "[ . 1 . 2]" 1
262 1 16 CYS H 1 16 CYS HB2 . . 4.140 2.432 2.168 3.595 . 0 0 "[ . 1 . 2]" 1
263 1 16 CYS H 1 17 SER H . . 3.680 3.432 2.297 3.908 0.228 16 0 "[ . 1 . 2]" 1
264 1 67 CYS H 1 68 SER HA . . 5.020 4.883 4.609 5.056 0.036 8 0 "[ . 1 . 2]" 1
265 1 3 GLN QG 1 24 ASN HD21 . . 4.020 2.251 1.899 3.666 . 0 0 "[ . 1 . 2]" 1
266 1 3 GLN H 1 24 ASN HD21 . . 5.160 4.485 4.041 5.285 0.125 2 0 "[ . 1 . 2]" 1
267 1 22 ILE MG 1 24 ASN HD21 . . 4.350 4.250 3.235 4.553 0.203 20 0 "[ . 1 . 2]" 1
268 1 37 VAL MG2 1 38 MET H . . 4.820 4.037 3.861 4.175 . 0 0 "[ . 1 . 2]" 1
269 1 38 MET H 1 38 MET HG3 . . 5.150 3.903 2.631 4.710 . 0 0 "[ . 1 . 2]" 1
270 1 38 MET H 1 44 ILE MG . . 4.730 3.770 3.142 4.707 . 0 0 "[ . 1 . 2]" 1
271 1 37 VAL HB 1 38 MET H . . 4.650 4.011 3.672 4.226 . 0 0 "[ . 1 . 2]" 1
272 1 37 VAL HA 1 38 MET H . . 3.240 2.188 2.141 2.290 . 0 0 "[ . 1 . 2]" 1
273 1 37 VAL MG1 1 38 MET H . . 4.100 2.389 1.982 2.803 . 0 0 "[ . 1 . 2]" 1
274 1 14 ASN H 1 14 ASN HB3 . . 3.750 3.216 2.523 3.729 . 0 0 "[ . 1 . 2]" 1
275 1 14 ASN H 1 15 ASP H . . 4.700 4.293 2.265 4.589 . 0 0 "[ . 1 . 2]" 1
276 1 14 ASN H 1 14 ASN HB2 . . 3.660 2.825 2.209 3.798 0.138 2 0 "[ . 1 . 2]" 1
277 1 13 ASN H 1 14 ASN H . . 3.890 3.062 2.294 4.324 0.434 1 0 "[ . 1 . 2]" 1
278 1 9 GLU H 1 9 GLU HG2 . . 3.990 2.287 1.878 3.636 . 0 0 "[ . 1 . 2]" 1
279 1 9 GLU H 1 10 PHE H . . 4.770 3.912 2.351 4.470 . 0 0 "[ . 1 . 2]" 1
280 1 8 GLU H 1 9 GLU H . . 3.560 2.890 2.359 3.552 . 0 0 "[ . 1 . 2]" 1
281 1 9 GLU H 1 9 GLU HB2 . . 3.770 3.708 3.591 3.880 0.110 13 0 "[ . 1 . 2]" 1
282 1 9 GLU H 1 9 GLU HG3 . . 3.920 2.886 1.978 3.577 . 0 0 "[ . 1 . 2]" 1
283 1 55 ALA H 1 55 ALA MB . . 2.880 2.108 2.024 2.233 . 0 0 "[ . 1 . 2]" 1
284 1 53 SER HA 1 55 ALA H . . 4.470 4.566 4.519 4.602 0.132 4 0 "[ . 1 . 2]" 1
285 1 54 ALA MB 1 55 ALA H . . 3.250 2.512 2.351 2.663 . 0 0 "[ . 1 . 2]" 1
286 1 52 SER HB3 1 55 ALA H . . 4.410 3.996 2.556 4.758 0.348 3 0 "[ . 1 . 2]" 1
287 1 55 ALA H 1 56 CYS H . . 3.240 2.853 2.700 3.012 . 0 0 "[ . 1 . 2]" 1
288 1 54 ALA H 1 55 ALA H . . 3.410 2.858 2.712 2.979 . 0 0 "[ . 1 . 2]" 1
289 1 12 LEU QD 1 44 ILE H . . 3.790 2.432 1.838 3.613 . 0 0 "[ . 1 . 2]" 1
290 1 44 ILE H 1 44 ILE MD . . 3.840 2.529 1.891 3.318 . 0 0 "[ . 1 . 2]" 1
291 1 44 ILE H 1 44 ILE QG . . 3.320 2.647 2.144 3.213 . 0 0 "[ . 1 . 2]" 1
292 1 44 ILE H 1 44 ILE MG . . 3.810 3.814 3.782 3.865 0.055 1 0 "[ . 1 . 2]" 1
293 1 44 ILE H 1 44 ILE HB . . 2.900 2.618 2.496 2.746 . 0 0 "[ . 1 . 2]" 1
294 1 14 ASN HA 1 15 ASP H . . 3.270 2.579 2.162 3.134 . 0 0 "[ . 1 . 2]" 1
295 1 14 ASN HB3 1 15 ASP H . . 4.030 2.894 1.892 4.608 0.578 1 2 "[+ . - 1 . 2]" 1
296 1 15 ASP H 1 15 ASP HB2 . . 3.710 3.733 3.558 3.856 0.146 18 0 "[ . 1 . 2]" 1
297 1 15 ASP H 1 16 CYS H . . 3.370 3.450 2.522 3.887 0.517 20 1 "[ . 1 . +]" 1
298 1 15 ASP H 1 15 ASP HB3 . . 4.090 3.409 2.818 3.787 . 0 0 "[ . 1 . 2]" 1
299 1 8 GLU H 1 8 GLU HG3 . . 3.680 2.730 1.915 4.180 0.500 17 1 "[ . 1 . + 2]" 1
300 1 8 GLU H 1 8 GLU QB . . 3.560 2.552 2.182 2.780 . 0 0 "[ . 1 . 2]" 1
301 1 7 CYS HB3 1 8 GLU H . . 4.770 4.306 4.136 4.475 . 0 0 "[ . 1 . 2]" 1
302 1 7 CYS HA 1 8 GLU H . . 3.110 2.246 2.145 2.377 . 0 0 "[ . 1 . 2]" 1
303 1 8 GLU H 1 8 GLU HG2 . . 4.350 2.852 1.926 4.504 0.154 17 0 "[ . 1 . 2]" 1
304 1 7 CYS HB2 1 8 GLU H . . 5.110 4.606 4.304 4.669 . 0 0 "[ . 1 . 2]" 1
305 1 37 VAL H 1 37 VAL MG2 . . 3.380 2.672 2.212 2.939 . 0 0 "[ . 1 . 2]" 1
306 1 36 GLU QB 1 37 VAL H . . 3.790 3.175 2.521 3.739 . 0 0 "[ . 1 . 2]" 1
307 1 36 GLU HA 1 37 VAL H . . 2.760 2.203 2.139 2.367 . 0 0 "[ . 1 . 2]" 1
308 1 37 VAL H 1 77 ILE HG13 . . 5.190 4.474 2.815 5.923 0.733 8 1 "[ . + 1 . 2]" 1
309 1 37 VAL H 1 37 VAL HB . . 3.380 2.717 2.581 2.923 . 0 0 "[ . 1 . 2]" 1
310 1 37 VAL H 1 75 VAL MG1 . . 5.220 4.429 3.755 5.186 . 0 0 "[ . 1 . 2]" 1
311 1 37 VAL H 1 76 CYS HB3 . . 4.380 4.197 3.076 5.097 0.717 19 2 "[ . 1 . -+2]" 1
312 1 37 VAL H 1 38 MET H . . 4.650 4.401 4.186 4.537 . 0 0 "[ . 1 . 2]" 1
313 1 36 GLU H 1 37 VAL H . . 4.350 4.359 4.201 4.476 0.126 8 0 "[ . 1 . 2]" 1
314 1 37 VAL H 1 37 VAL MG1 . . 3.980 3.882 3.806 3.968 . 0 0 "[ . 1 . 2]" 1
315 1 37 VAL H 1 76 CYS HB2 . . 5.060 3.663 2.451 5.080 0.020 8 0 "[ . 1 . 2]" 1
316 1 36 GLU QG 1 37 VAL H . . 4.260 3.693 2.222 4.333 0.073 4 0 "[ . 1 . 2]" 1
317 1 12 LEU H 1 12 LEU QD . . 4.420 2.364 1.861 3.094 . 0 0 "[ . 1 . 2]" 1
318 1 11 GLN HB3 1 12 LEU H . . 3.790 3.690 3.355 3.916 0.126 5 0 "[ . 1 . 2]" 1
319 1 12 LEU H 1 12 LEU HB2 . . 3.170 2.513 2.155 2.891 . 0 0 "[ . 1 . 2]" 1
320 1 11 GLN HG2 1 12 LEU H . . 5.450 4.490 3.088 5.155 . 0 0 "[ . 1 . 2]" 1
321 1 12 LEU H 1 12 LEU HG . . 4.200 3.270 2.025 4.296 0.096 6 0 "[ . 1 . 2]" 1
322 1 11 GLN HB2 1 12 LEU H . . 4.420 2.514 1.780 2.986 . 0 0 "[ . 1 . 2]" 1
323 1 12 LEU H 1 12 LEU HB3 . . 3.590 3.594 3.472 3.680 0.090 8 0 "[ . 1 . 2]" 1
324 1 12 LEU H 1 13 ASN H . . 4.340 3.126 2.119 4.606 0.266 9 0 "[ . 1 . 2]" 1
325 1 35 LYS QG 1 36 GLU H . . 4.370 3.233 2.023 4.444 0.074 17 0 "[ . 1 . 2]" 1
326 1 36 GLU H 1 36 GLU QB . . 3.610 2.721 2.333 3.096 . 0 0 "[ . 1 . 2]" 1
327 1 36 GLU H 1 47 ARG H . . 4.080 3.342 2.785 3.924 . 0 0 "[ . 1 . 2]" 1
328 1 35 LYS HA 1 36 GLU H . . 3.140 2.190 2.141 2.264 . 0 0 "[ . 1 . 2]" 1
329 1 35 LYS HB2 1 36 GLU H . . 4.750 3.754 2.854 4.478 . 0 0 "[ . 1 . 2]" 1
330 1 36 GLU H 1 36 GLU QG . . 4.020 3.009 1.967 4.070 0.050 19 0 "[ . 1 . 2]" 1
331 1 31 ASP H 1 52 SER HA . . 4.270 2.848 1.921 4.298 0.028 12 0 "[ . 1 . 2]" 1
332 1 31 ASP H 1 32 MET QB . . 5.220 4.288 3.419 5.127 . 0 0 "[ . 1 . 2]" 1
333 1 10 PHE HB2 1 11 GLN H . . 5.000 2.985 2.063 4.327 . 0 0 "[ . 1 . 2]" 1
334 1 10 PHE QD 1 11 GLN H . . 5.410 3.613 2.407 4.604 . 0 0 "[ . 1 . 2]" 1
335 1 11 GLN H 1 11 GLN HG3 . . 4.230 3.729 2.868 4.498 0.268 4 0 "[ . 1 . 2]" 1
336 1 33 CYS HB2 1 86 ASN QD . . 4.870 2.941 2.279 3.611 . 0 0 "[ . 1 . 2]" 1
337 1 3 GLN QG 1 24 ASN HD22 . . 4.160 2.379 1.934 3.559 . 0 0 "[ . 1 . 2]" 1
338 1 22 ILE MG 1 24 ASN HD22 . . 4.480 4.020 2.920 4.372 . 0 0 "[ . 1 . 2]" 1
339 1 71 LYS QB 1 72 LEU H . . 3.830 3.303 2.449 3.749 . 0 0 "[ . 1 . 2]" 1
340 1 72 LEU H 1 72 LEU HB3 . . 3.360 2.865 2.608 2.948 . 0 0 "[ . 1 . 2]" 1
341 1 72 LEU H 1 72 LEU HB2 . . 3.600 2.205 2.146 2.411 . 0 0 "[ . 1 . 2]" 1
342 1 72 LEU H 1 72 LEU QD . . 4.640 3.526 3.311 3.728 . 0 0 "[ . 1 . 2]" 1
343 1 71 LYS HA 1 72 LEU H . . 3.270 2.487 2.145 3.498 0.228 17 0 "[ . 1 . 2]" 1
344 1 61 ALA MB 1 62 GLY H . . 3.850 2.789 2.246 3.689 . 0 0 "[ . 1 . 2]" 1
345 1 7 CYS H 1 49 SER H . . 4.840 4.082 3.785 4.664 . 0 0 "[ . 1 . 2]" 1
346 1 48 LYS QB 1 49 SER H . . 3.520 2.808 2.456 3.518 . 0 0 "[ . 1 . 2]" 1
347 1 34 GLN H 1 49 SER H . . 3.690 3.344 2.830 3.709 0.019 11 0 "[ . 1 . 2]" 1
348 1 48 LYS HG2 1 49 SER H . . 4.770 4.320 2.422 5.042 0.272 2 0 "[ . 1 . 2]" 1
349 1 48 LYS HA 1 49 SER H . . 2.840 2.285 2.200 2.380 . 0 0 "[ . 1 . 2]" 1
350 1 49 SER H 1 86 ASN QD . . 3.520 3.231 2.848 3.535 0.015 20 0 "[ . 1 . 2]" 1
351 1 35 LYS HA 1 49 SER H . . 4.230 3.776 3.205 4.251 0.021 1 0 "[ . 1 . 2]" 1
352 1 48 LYS H 1 49 SER H . . 4.550 4.465 4.356 4.523 . 0 0 "[ . 1 . 2]" 1
353 1 9 GLU HB3 1 11 GLN HE21 . . 5.450 5.007 3.666 5.566 0.116 18 0 "[ . 1 . 2]" 1
354 1 9 GLU HB2 1 11 GLN HE21 . . 4.920 3.543 2.404 4.475 . 0 0 "[ . 1 . 2]" 1
355 1 3 GLN H 1 83 PRO HB3 . . 5.140 2.432 2.117 2.683 . 0 0 "[ . 1 . 2]" 1
356 1 2 ILE MG 1 3 GLN H . . 4.560 4.047 3.718 4.217 . 0 0 "[ . 1 . 2]" 1
357 1 3 GLN H 1 3 GLN QG . . 4.220 2.309 1.914 2.887 . 0 0 "[ . 1 . 2]" 1
358 1 2 ILE MD 1 3 GLN H . . 4.590 3.729 2.458 4.587 . 0 0 "[ . 1 . 2]" 1
359 1 2 ILE HA 1 3 GLN H . . 3.140 2.154 2.140 2.209 . 0 0 "[ . 1 . 2]" 1
360 1 3 GLN H 1 83 PRO HG3 . . 4.880 4.531 3.749 4.927 0.047 9 0 "[ . 1 . 2]" 1
361 1 3 GLN H 1 24 ASN HD22 . . 4.920 5.176 4.780 5.298 0.378 10 0 "[ . 1 . 2]" 1
362 1 2 ILE HB 1 3 GLN H . . 4.110 4.186 4.096 4.279 0.169 1 0 "[ . 1 . 2]" 1
363 1 3 GLN H 1 3 GLN QB . . 3.880 2.831 2.746 3.085 . 0 0 "[ . 1 . 2]" 1
364 1 2 ILE QG 1 3 GLN H . . 3.250 2.620 2.262 3.262 0.012 1 0 "[ . 1 . 2]" 1
365 1 3 GLN H 1 83 PRO HB2 . . 4.150 3.238 2.579 3.676 . 0 0 "[ . 1 . 2]" 1
366 1 47 ARG HG3 1 48 LYS H . . 4.770 4.359 3.176 5.215 0.445 1 0 "[ . 1 . 2]" 1
367 1 48 LYS H 1 48 LYS HG2 . . 5.110 3.771 1.921 4.848 . 0 0 "[ . 1 . 2]" 1
368 1 47 ARG HG2 1 48 LYS H . . 4.730 4.229 2.226 4.859 0.129 18 0 "[ . 1 . 2]" 1
369 1 48 LYS H 1 48 LYS HG3 . . 5.100 3.281 2.477 4.605 . 0 0 "[ . 1 . 2]" 1
370 1 47 ARG HB2 1 48 LYS H . . 5.280 3.763 2.462 4.564 . 0 0 "[ . 1 . 2]" 1
371 1 12 LEU QD 1 13 ASN HD21 . . 5.060 3.598 2.647 4.529 . 0 0 "[ . 1 . 2]" 1
372 1 12 LEU HG 1 13 ASN HD21 . . 4.960 4.819 4.067 5.160 0.200 7 0 "[ . 1 . 2]" 1
373 1 19 PRO HB3 1 20 GLU H . . 4.470 4.429 4.332 4.508 0.038 16 0 "[ . 1 . 2]" 1
374 1 20 GLU H 1 21 PHE QD . . 4.730 3.811 3.179 4.780 0.050 16 0 "[ . 1 . 2]" 1
375 1 18 SER HA 1 20 GLU H . . 4.760 3.832 3.762 3.965 . 0 0 "[ . 1 . 2]" 1
376 1 20 GLU H 1 20 GLU QG . . 3.200 2.076 1.837 2.295 . 0 0 "[ . 1 . 2]" 1
377 1 19 PRO HD3 1 20 GLU H . . 3.820 3.964 3.894 4.047 0.227 16 0 "[ . 1 . 2]" 1
378 1 20 GLU H 1 20 GLU QB . . 3.130 2.621 2.410 2.762 . 0 0 "[ . 1 . 2]" 1
379 1 19 PRO HG2 1 20 GLU H . . 4.240 3.103 2.824 3.357 . 0 0 "[ . 1 . 2]" 1
380 1 55 ALA MB 1 56 CYS H . . 3.360 2.386 2.226 2.670 . 0 0 "[ . 1 . 2]" 1
381 1 53 SER HA 1 56 CYS H . . 4.400 3.698 3.481 3.947 . 0 0 "[ . 1 . 2]" 1
382 1 56 CYS H 1 56 CYS QB . . 3.040 2.187 2.123 2.255 . 0 0 "[ . 1 . 2]" 1
383 1 56 CYS H 1 58 ILE QG . . 4.440 4.407 4.375 4.512 0.072 18 0 "[ . 1 . 2]" 1
384 1 78 SER HA 1 79 CYS H . . 2.980 2.354 2.139 2.606 . 0 0 "[ . 1 . 2]" 1
385 1 79 CYS H 1 79 CYS HB2 . . 3.920 3.764 3.648 3.883 . 0 0 "[ . 1 . 2]" 1
386 1 78 SER QB 1 79 CYS H . . 3.440 3.030 2.265 3.486 0.046 9 0 "[ . 1 . 2]" 1
387 1 75 VAL H 1 75 VAL HB . . 4.030 2.567 2.484 2.840 . 0 0 "[ . 1 . 2]" 1
388 1 74 SER QB 1 75 VAL H . . 4.700 3.932 3.740 4.060 . 0 0 "[ . 1 . 2]" 1
389 1 75 VAL H 1 75 VAL MG1 . . 4.610 3.810 3.780 3.923 . 0 0 "[ . 1 . 2]" 1
390 1 75 VAL H 1 75 VAL MG2 . . 4.090 2.552 2.344 2.985 . 0 0 "[ . 1 . 2]" 1
391 1 24 ASN H 1 24 ASN QB . . 2.730 2.376 2.211 2.650 . 0 0 "[ . 1 . 2]" 1
392 1 23 VAL MG1 1 24 ASN H . . 3.420 3.560 3.477 3.699 0.279 18 0 "[ . 1 . 2]" 1
393 1 3 GLN QG 1 24 ASN H . . 5.160 5.280 5.168 5.479 0.319 18 0 "[ . 1 . 2]" 1
394 1 23 VAL HA 1 24 ASN H . . 3.140 2.314 2.200 2.467 . 0 0 "[ . 1 . 2]" 1
395 1 23 VAL HB 1 24 ASN H . . 3.000 2.616 2.245 2.989 . 0 0 "[ . 1 . 2]" 1
396 1 23 VAL MG2 1 24 ASN H . . 3.720 3.740 3.337 3.948 0.228 18 0 "[ . 1 . 2]" 1
397 1 22 ILE MG 1 24 ASN H . . 4.970 4.801 4.470 5.038 0.068 16 0 "[ . 1 . 2]" 1
398 1 53 SER QB 1 54 ALA H . . 3.880 2.467 1.919 3.028 . 0 0 "[ . 1 . 2]" 1
399 1 54 ALA H 1 54 ALA MB . . 3.000 2.126 2.029 2.246 . 0 0 "[ . 1 . 2]" 1
400 1 53 SER H 1 54 ALA H . . 4.270 2.902 2.571 3.180 . 0 0 "[ . 1 . 2]" 1
401 1 50 CYS HA 1 51 ALA H . . 3.080 2.231 2.146 2.371 . 0 0 "[ . 1 . 2]" 1
402 1 32 MET H 1 51 ALA H . . 4.260 3.393 2.642 3.966 . 0 0 "[ . 1 . 2]" 1
403 1 32 MET QB 1 51 ALA H . . 4.270 4.451 4.149 4.771 0.501 14 1 "[ . 1 +. 2]" 1
404 1 34 GLN H 1 51 ALA H . . 5.020 3.634 2.766 4.458 . 0 0 "[ . 1 . 2]" 1
405 1 51 ALA H 1 51 ALA MB . . 3.300 2.527 2.245 2.691 . 0 0 "[ . 1 . 2]" 1
406 1 50 CYS HB3 1 51 ALA H . . 4.460 3.010 2.572 3.453 . 0 0 "[ . 1 . 2]" 1
407 1 32 MET HA 1 51 ALA H . . 4.930 4.764 4.433 4.998 0.068 16 0 "[ . 1 . 2]" 1
408 1 33 CYS HA 1 51 ALA H . . 4.200 3.098 2.337 3.871 . 0 0 "[ . 1 . 2]" 1
409 1 45 MET H 1 45 MET QG . . 4.290 2.832 1.900 4.103 . 0 0 "[ . 1 . 2]" 1
410 1 39 GLU HA 1 45 MET H . . 4.210 2.854 2.162 3.291 . 0 0 "[ . 1 . 2]" 1
411 1 44 ILE MG 1 45 MET H . . 3.780 3.118 2.541 3.488 . 0 0 "[ . 1 . 2]" 1
412 1 44 ILE HA 1 45 MET H . . 3.320 2.188 2.140 2.316 . 0 0 "[ . 1 . 2]" 1
413 1 38 MET H 1 45 MET H . . 4.140 3.742 3.138 4.054 . 0 0 "[ . 1 . 2]" 1
414 1 37 VAL MG1 1 45 MET H . . 5.250 4.392 3.522 5.184 . 0 0 "[ . 1 . 2]" 1
415 1 68 SER H 1 74 SER QB . . 4.300 3.357 2.397 3.974 . 0 0 "[ . 1 . 2]" 1
416 1 68 SER H 1 68 SER HB3 . . 4.090 3.461 2.395 3.971 . 0 0 "[ . 1 . 2]" 1
417 1 68 SER H 1 68 SER HB2 . . 4.130 2.898 2.253 3.788 . 0 0 "[ . 1 . 2]" 1
418 1 68 SER H 1 75 VAL H . . 4.760 4.336 3.214 4.810 0.050 16 0 "[ . 1 . 2]" 1
419 1 67 CYS QB 1 68 SER H . . 4.500 2.983 1.889 4.040 . 0 0 "[ . 1 . 2]" 1
420 1 67 CYS HA 1 68 SER H . . 3.140 2.383 2.139 2.709 . 0 0 "[ . 1 . 2]" 1
421 1 12 LEU QD 1 43 GLY H . . 4.820 3.513 3.086 3.843 . 0 0 "[ . 1 . 2]" 1
422 1 43 GLY H 1 44 ILE MD . . 4.920 4.931 4.693 5.028 0.108 19 0 "[ . 1 . 2]" 1
423 1 40 GLN H 1 43 GLY H . . 3.940 2.890 2.758 3.049 . 0 0 "[ . 1 . 2]" 1
424 1 42 ALA MB 1 43 GLY H . . 3.720 2.606 2.380 2.822 . 0 0 "[ . 1 . 2]" 1
425 1 39 GLU HA 1 43 GLY H . . 4.670 4.676 4.425 4.769 0.099 19 0 "[ . 1 . 2]" 1
426 1 40 GLN HB2 1 43 GLY H . . 4.940 4.426 4.156 4.838 . 0 0 "[ . 1 . 2]" 1
427 1 40 GLN QG 1 43 GLY H . . 4.080 2.361 1.923 3.467 . 0 0 "[ . 1 . 2]" 1
428 1 41 SER HA 1 43 GLY H . . 4.610 4.354 4.081 4.498 . 0 0 "[ . 1 . 2]" 1
429 1 60 SER H 1 60 SER HB2 . . 3.750 2.859 2.314 3.525 . 0 0 "[ . 1 . 2]" 1
430 1 59 ALA MB 1 60 SER H . . 3.800 2.555 2.234 2.854 . 0 0 "[ . 1 . 2]" 1
431 1 60 SER H 1 60 SER HB3 . . 3.770 3.449 2.907 3.604 . 0 0 "[ . 1 . 2]" 1
432 1 24 ASN QB 1 25 CYS H . . 4.120 3.733 3.553 3.911 . 0 0 "[ . 1 . 2]" 1
433 1 2 ILE MG 1 25 CYS H . . 4.780 3.860 3.062 4.526 . 0 0 "[ . 1 . 2]" 1
434 1 3 GLN QG 1 25 CYS H . . 5.000 4.793 4.267 5.223 0.223 18 0 "[ . 1 . 2]" 1
435 1 25 CYS H 1 25 CYS HB2 . . 3.700 2.475 2.171 2.798 . 0 0 "[ . 1 . 2]" 1
436 1 3 GLN HA 1 25 CYS H . . 3.840 2.743 2.005 3.323 . 0 0 "[ . 1 . 2]" 1
437 1 59 ALA H 1 77 ILE MG . . 4.880 4.672 4.238 4.922 0.042 12 0 "[ . 1 . 2]" 1
438 1 59 ALA MB 1 77 ILE MG . . 4.000 2.094 1.715 2.511 . 0 0 "[ . 1 . 2]" 1
439 1 59 ALA MB 1 77 ILE MD . . 4.000 3.022 1.785 4.016 0.016 3 0 "[ . 1 . 2]" 1
440 1 58 ILE H 1 59 ALA H . . 3.200 2.805 2.597 3.142 . 0 0 "[ . 1 . 2]" 1
441 1 23 VAL H 1 24 ASN H . . 4.480 4.528 4.491 4.583 0.103 12 0 "[ . 1 . 2]" 1
442 1 58 ILE H 1 59 ALA HA . . 3.730 5.375 5.219 5.628 1.898 18 20 [***-*************+**] 1
443 1 42 ALA H 1 43 GLY H . . 3.590 2.731 2.551 3.005 . 0 0 "[ . 1 . 2]" 1
444 1 9 GLU H 1 9 GLU HB3 . . 3.310 3.165 2.767 3.545 0.235 6 0 "[ . 1 . 2]" 1
445 1 50 CYS HB2 1 51 ALA H . . 4.530 4.166 3.852 4.436 . 0 0 "[ . 1 . 2]" 1
446 1 50 CYS H 1 50 CYS HB2 . . 3.090 2.234 2.161 2.574 . 0 0 "[ . 1 . 2]" 1
447 1 12 LEU QD 1 43 GLY QA . . 4.840 2.158 1.727 2.796 . 0 0 "[ . 1 . 2]" 1
448 1 39 GLU H 1 40 GLN HB3 . . 4.230 4.711 4.323 5.197 0.967 18 9 "[ ** ** 1- ** +*2]" 1
449 1 44 ILE H 1 44 ILE HA . . 2.820 2.917 2.906 2.942 0.122 1 0 "[ . 1 . 2]" 1
450 1 45 MET H 1 45 MET HB3 . . 3.790 3.179 2.317 3.658 . 0 0 "[ . 1 . 2]" 1
451 1 45 MET HB2 1 46 TYR H . . 3.940 3.515 2.371 4.427 0.487 16 0 "[ . 1 . 2]" 1
452 1 59 ALA H 1 60 SER H . . 3.430 2.789 2.534 3.044 . 0 0 "[ . 1 . 2]" 1
453 1 61 ALA H 1 62 GLY H . . 3.600 2.785 2.555 3.202 . 0 0 "[ . 1 . 2]" 1
454 1 84 LEU HA 1 86 ASN H . . 3.900 3.546 3.129 4.080 0.180 8 0 "[ . 1 . 2]" 1
455 1 6 GLN H 1 22 ILE HA . . 3.210 3.716 3.257 4.233 1.023 13 9 "[ * .-***** + * 2]" 1
456 1 6 GLN HB2 1 7 CYS H . . 3.930 4.318 4.171 4.491 0.561 13 4 "[ . 1 +-* * 2]" 1
457 1 4 CYS H 1 23 VAL O . . 1.800 1.938 1.790 2.144 0.344 13 0 "[ . 1 . 2]" 1
458 1 4 CYS N 1 23 VAL O . . 2.700 2.852 2.718 3.061 0.361 13 0 "[ . 1 . 2]" 1
459 1 6 GLN H 1 21 PHE O . . 1.800 2.354 2.222 2.399 0.599 13 18 "[***** * -***+*******]" 1
460 1 6 GLN N 1 21 PHE O . . 2.700 3.309 3.188 3.359 0.659 13 19 "[***** *-****+*******]" 1
461 1 7 CYS H 1 48 LYS O . . 1.800 1.942 1.780 2.307 0.507 14 1 "[ . 1 +. 2]" 1
462 1 7 CYS N 1 48 LYS O . . 2.700 2.724 2.648 2.832 0.132 14 0 "[ . 1 . 2]" 1
463 1 4 CYS O 1 23 VAL H . . 1.800 1.959 1.795 2.194 0.394 13 0 "[ . 1 . 2]" 1
464 1 4 CYS O 1 23 VAL N . . 2.700 2.912 2.750 3.168 0.468 13 0 "[ . 1 . 2]" 1
465 1 32 MET H 1 51 ALA O . . 1.800 2.195 1.763 2.463 0.663 11 7 "[* .* * *+ - * 2]" 1
466 1 32 MET N 1 51 ALA O . . 2.700 3.010 2.676 3.325 0.625 11 3 "[* . 1+ . - 2]" 1
467 1 33 CYS H 1 80 CYS O . . 1.800 2.205 1.886 2.443 0.643 15 9 "[ ** - ** ** + *]" 1
468 1 33 CYS N 1 80 CYS O . . 2.700 3.161 2.837 3.386 0.686 15 10 "[ **-* ** ** + *]" 1
469 1 34 GLN H 1 49 SER O . . 1.800 2.061 1.843 2.322 0.522 19 3 "[ * . 1 . - +2]" 1
470 1 34 GLN N 1 49 SER O . . 2.700 2.864 2.676 3.120 0.420 2 0 "[ . 1 . 2]" 1
471 1 35 LYS H 1 78 SER O . . 1.800 1.942 1.787 2.308 0.508 19 1 "[ . 1 . +2]" 1
472 1 35 LYS N 1 78 SER O . . 2.700 2.816 2.717 3.119 0.419 19 0 "[ . 1 . 2]" 1
473 1 36 GLU H 1 47 ARG O . . 1.800 2.144 1.805 2.316 0.516 7 6 "[ ** . + 1-* .* 2]" 1
474 1 36 GLU N 1 47 ARG O . . 2.700 2.966 2.720 3.230 0.530 12 3 "[ - . 1 + .* 2]" 1
475 1 37 VAL H 1 76 CYS O . . 1.800 2.110 1.783 2.332 0.532 20 6 "[*- .* * * . +]" 1
476 1 37 VAL N 1 76 CYS O . . 2.700 2.998 2.758 3.215 0.515 1 4 "[+ *.* 1 . -]" 1
477 1 38 MET H 1 45 MET O . . 1.800 1.929 1.793 2.332 0.532 5 2 "[ -+ 1 . 2]" 1
478 1 38 MET N 1 45 MET O . . 2.700 2.840 2.733 3.287 0.587 4 2 "[ +- 1 . 2]" 1
479 1 40 GLN H 1 43 GLY O . . 1.800 1.961 1.784 2.335 0.535 17 3 "[ . * .-+ 2]" 1
480 1 40 GLN N 1 43 GLY O . . 2.700 2.906 2.731 3.290 0.590 10 3 "[ . + .-* 2]" 1
481 1 40 GLN O 1 43 GLY H . . 1.800 2.255 2.074 2.338 0.538 5 8 "[ +* **- . ***2]" 1
482 1 40 GLN O 1 43 GLY N . . 2.700 2.848 2.743 2.940 0.240 13 0 "[ . 1 . 2]" 1
483 1 38 MET O 1 45 MET H . . 1.800 2.229 1.902 2.351 0.551 16 7 "[ .* -*** * .+ 2]" 1
484 1 38 MET O 1 45 MET N . . 2.700 2.926 2.775 3.262 0.562 10 1 "[ . + . 2]" 1
485 1 36 GLU O 1 47 ARG H . . 1.800 2.161 1.864 2.350 0.550 19 5 "[ *. *1 - . +*]" 1
486 1 36 GLU O 1 47 ARG N . . 2.700 2.966 2.741 3.173 0.473 2 0 "[ . 1 . 2]" 1
487 1 7 CYS O 1 48 LYS H . . 1.800 2.315 2.106 2.484 0.684 19 13 "[ *** - *** *** * +*]" 1
488 1 7 CYS O 1 48 LYS N . . 2.700 3.240 2.977 3.446 0.746 19 14 "[ *** - *** *** **+*]" 1
489 1 34 GLN O 1 49 SER H . . 1.800 2.195 1.811 2.385 0.585 2 7 "[-+ ** 1* .* *2]" 1
490 1 34 GLN O 1 49 SER N . . 2.700 3.145 2.788 3.328 0.628 16 11 "[** ** - 1* **.+ **2]" 1
491 1 32 MET O 1 51 ALA H . . 1.800 1.975 1.801 2.313 0.513 8 1 "[ . + 1 . 2]" 1
492 1 32 MET O 1 51 ALA N . . 2.700 2.898 2.732 3.248 0.548 8 1 "[ . + 1 . 2]" 1
493 1 52 SER O 1 56 CYS H . . 1.800 2.020 1.775 2.315 0.515 7 2 "[ . + 1 -. 2]" 1
494 1 52 SER O 1 56 CYS N . . 2.700 2.978 2.752 3.275 0.575 14 3 "[ . * 1 +- 2]" 1
495 1 53 SER O 1 57 LEU H . . 1.800 2.209 2.132 2.328 0.528 8 3 "[ - . + * . 2]" 1
496 1 53 SER O 1 57 LEU N . . 2.700 3.105 2.995 3.199 0.499 18 0 "[ . 1 . 2]" 1
497 1 54 ALA O 1 58 ILE H . . 1.800 2.383 2.307 2.487 0.687 4 20 [***+**********-*****] 1
498 1 54 ALA O 1 58 ILE N . . 2.700 3.216 3.128 3.337 0.637 18 11 "[* ** *1** .**+-*]" 1
499 1 55 ALA O 1 59 ALA H . . 1.800 2.398 2.354 2.453 0.653 16 20 [****-**********+****] 1
500 1 55 ALA O 1 59 ALA N . . 2.700 3.328 3.289 3.374 0.674 16 20 [************-**+****] 1
501 1 56 CYS O 1 60 SER H . . 1.800 2.255 1.917 2.335 0.535 9 11 "[* ** +* - *.****2]" 1
502 1 56 CYS O 1 60 SER N . . 2.700 3.191 2.835 3.311 0.611 14 13 "[** *** -* *+.****2]" 1
503 1 56 CYS O 1 60 SER HG . . 1.800 2.076 1.852 2.305 0.505 9 3 "[ *. +1 . - 2]" 1
504 1 56 CYS O 1 60 SER OG . . 2.700 2.868 2.676 3.195 0.495 7 0 "[ . 1 . 2]" 1
505 1 57 LEU O 1 61 ALA H . . 1.800 1.935 1.786 2.276 0.476 11 0 "[ . 1 . 2]" 1
506 1 57 LEU O 1 61 ALA N . . 2.700 2.829 2.714 3.235 0.535 11 1 "[ . 1+ . 2]" 1
507 1 58 ILE O 1 62 GLY H . . 1.800 2.046 1.853 2.545 0.745 9 2 "[ . -+1 . 2]" 1
508 1 58 ILE O 1 62 GLY N . . 2.700 2.791 2.665 3.141 0.441 10 0 "[ . 1 . 2]" 1
509 1 71 LYS O 1 74 SER H . . 1.800 2.223 1.800 2.398 0.598 20 11 "[ * ***-*** *.* +]" 1
510 1 71 LYS O 1 74 SER N . . 2.700 2.894 2.725 3.082 0.382 20 0 "[ . 1 . 2]" 1
511 1 73 ASN O 1 75 VAL H . . 1.800 2.127 1.986 2.310 0.510 19 1 "[ . 1 . +2]" 1
512 1 73 ASN O 1 75 VAL N . . 2.700 2.795 2.638 2.963 0.263 16 0 "[ . 1 . 2]" 1
513 1 37 VAL O 1 76 CYS H . . 1.800 2.211 1.841 2.385 0.585 17 8 "[- *. * 1* *. +* *]" 1
514 1 37 VAL O 1 76 CYS N . . 2.700 3.119 2.747 3.294 0.594 17 4 "[ *. - 1 *. + 2]" 1
515 1 35 LYS O 1 78 SER H . . 1.800 2.187 1.809 2.374 0.574 4 9 "[* +* 1 * .****-]" 1
516 1 35 LYS O 1 78 SER N . . 2.700 3.039 2.720 3.274 0.574 16 5 "[ *. 1* .+ *-2]" 1
517 1 33 CYS O 1 80 CYS H . . 1.800 2.017 1.801 2.340 0.540 19 2 "[ . 1 . - +2]" 1
518 1 33 CYS O 1 80 CYS N . . 2.700 2.871 2.715 3.195 0.495 19 0 "[ . 1 . 2]" 1
519 1 3 GLN O 1 84 LEU H . . 1.800 1.983 1.787 2.332 0.532 1 2 "[+ . 1 .- 2]" 1
520 1 3 GLN O 1 84 LEU N . . 2.700 2.907 2.718 3.247 0.547 1 2 "[+ . 1 .- 2]" 1
521 1 5 TYR O 1 86 ASN QD . . 1.800 2.243 1.787 2.379 0.579 11 12 "[ ** ** -**+ *** * 2]" 1
522 1 5 TYR O 1 86 ASN ND2 . . 2.700 3.171 2.633 3.350 0.650 15 15 "[ ***** **** **+ -**2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 222
_Distance_constraint_stats_list.Viol_total 641.885
_Distance_constraint_stats_list.Viol_max 0.326
_Distance_constraint_stats_list.Viol_rms 0.0925
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0892
_Distance_constraint_stats_list.Viol_average_violations_only 0.1446
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 CYS 3.503 0.215 9 0 "[ . 1 . 2]"
1 7 CYS 6.056 0.326 1 0 "[ . 1 . 2]"
1 16 CYS 6.056 0.326 1 0 "[ . 1 . 2]"
1 25 CYS 6.267 0.298 15 0 "[ . 1 . 2]"
1 33 CYS 3.503 0.215 9 0 "[ . 1 . 2]"
1 50 CYS 6.267 0.298 15 0 "[ . 1 . 2]"
1 56 CYS 6.771 0.247 15 0 "[ . 1 . 2]"
1 67 CYS 3.395 0.300 9 0 "[ . 1 . 2]"
1 76 CYS 3.395 0.300 9 0 "[ . 1 . 2]"
1 79 CYS 6.771 0.247 15 0 "[ . 1 . 2]"
1 80 CYS 6.101 0.299 17 0 "[ . 1 . 2]"
1 85 CYS 6.101 0.299 17 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 CYS SG 1 33 CYS SG . . 2.000 1.969 1.887 2.114 0.114 5 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 33 CYS CB . . 3.000 3.150 3.100 3.215 0.215 9 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 33 CYS SG . . 3.000 2.972 2.925 3.124 0.124 8 0 "[ . 1 . 2]" 2
4 1 7 CYS SG 1 16 CYS SG . . 2.000 1.997 1.882 2.173 0.173 18 0 "[ . 1 . 2]" 2
5 1 7 CYS SG 1 16 CYS CB . . 3.000 3.176 2.945 3.326 0.326 1 0 "[ . 1 . 2]" 2
6 1 7 CYS CB 1 16 CYS SG . . 3.000 3.089 2.938 3.256 0.256 11 0 "[ . 1 . 2]" 2
7 1 25 CYS SG 1 50 CYS SG . . 2.000 1.946 1.796 2.132 0.132 13 0 "[ . 1 . 2]" 2
8 1 25 CYS SG 1 50 CYS CB . . 3.000 3.067 2.900 3.252 0.252 15 0 "[ . 1 . 2]" 2
9 1 25 CYS CB 1 50 CYS SG . . 3.000 3.221 3.137 3.298 0.298 15 0 "[ . 1 . 2]" 2
10 1 56 CYS SG 1 79 CYS SG . . 2.000 1.924 1.830 2.151 0.151 20 0 "[ . 1 . 2]" 2
11 1 56 CYS SG 1 79 CYS CB . . 3.000 3.168 3.105 3.247 0.247 15 0 "[ . 1 . 2]" 2
12 1 56 CYS CB 1 79 CYS SG . . 3.000 3.163 3.050 3.247 0.247 15 0 "[ . 1 . 2]" 2
13 1 67 CYS SG 1 76 CYS SG . . 2.000 2.046 1.965 2.161 0.161 11 0 "[ . 1 . 2]" 2
14 1 67 CYS SG 1 76 CYS CB . . 3.000 3.071 2.986 3.300 0.300 9 0 "[ . 1 . 2]" 2
15 1 67 CYS CB 1 76 CYS SG . . 3.000 3.039 2.916 3.126 0.126 15 0 "[ . 1 . 2]" 2
16 1 80 CYS SG 1 85 CYS SG . . 2.000 2.024 1.899 2.142 0.142 10 0 "[ . 1 . 2]" 2
17 1 80 CYS SG 1 85 CYS CB . . 3.000 3.245 3.168 3.299 0.299 17 0 "[ . 1 . 2]" 2
18 1 80 CYS CB 1 85 CYS SG . . 3.000 2.944 2.851 3.026 0.026 7 0 "[ . 1 . 2]" 2
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