NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608690 |
2n99   |
25887 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n99
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 500
_Distance_constraint_stats_list.Viol_count 1618
_Distance_constraint_stats_list.Viol_total 5324.451
_Distance_constraint_stats_list.Viol_max 1.490
_Distance_constraint_stats_list.Viol_rms 0.1011
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0266
_Distance_constraint_stats_list.Viol_average_violations_only 0.1645
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 3.734 0.985 14 3 "[ - 1 * +. 2]"
1 2 ILE 9.282 0.985 14 3 "[ - 1 * +. 2]"
1 3 TRP 1.264 0.109 2 0 "[ . 1 . 2]"
1 4 CYS 4.962 0.645 13 2 "[ . 1 + .- 2]"
1 5 HIS 28.302 0.645 13 20 [************+*****-*]
1 6 GLN 20.115 0.625 16 17 "[**-**** *1*****+ ***]"
1 7 CYS 17.979 0.625 16 17 "[**-**** *1*****+ ***]"
1 8 THR 0.596 0.081 17 0 "[ . 1 . 2]"
1 9 GLY 0.146 0.068 8 0 "[ . 1 . 2]"
1 10 PHE 3.930 0.493 3 0 "[ . 1 . 2]"
1 11 GLY 0.067 0.047 6 0 "[ . 1 . 2]"
1 12 GLY 0.068 0.038 17 0 "[ . 1 . 2]"
1 13 CYS 4.881 0.493 3 0 "[ . 1 . 2]"
1 14 SER 0.275 0.185 3 0 "[ . 1 . 2]"
1 15 HIS 23.280 0.634 11 20 [**********+*******-*]
1 16 GLY 3.193 0.244 9 0 "[ . 1 . 2]"
1 17 SER 7.103 0.617 4 2 "[ +. 1 . - 2]"
1 18 ARG 3.296 0.182 12 0 "[ . 1 . 2]"
1 19 CYS 2.305 0.182 12 0 "[ . 1 . 2]"
1 20 LEU 29.201 1.490 16 20 [************-**+****]
1 21 ARG 8.558 0.211 5 0 "[ . 1 . 2]"
1 22 ASP 2.346 0.193 17 0 "[ . 1 . 2]"
1 23 SER 20.720 1.490 16 20 [************-**+****]
1 24 THR 2.834 0.214 12 0 "[ . 1 . 2]"
1 25 HIS 4.835 0.218 6 0 "[ . 1 . 2]"
1 26 CYS 1.327 0.133 9 0 "[ . 1 . 2]"
1 27 VAL 4.958 0.221 18 0 "[ . 1 . 2]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 THR 1.124 0.148 16 0 "[ . 1 . 2]"
1 30 ALA 7.645 0.730 6 8 "[** *.+*- 1 . * *2]"
1 31 THR 8.387 0.730 6 8 "[** *.+*- 1 . * *2]"
1 32 ARG 4.411 0.428 3 0 "[ . 1 . 2]"
1 33 VAL 8.804 0.632 1 1 "[+ . 1 . 2]"
1 34 LEU 12.906 0.632 1 5 "[+ . * 1- * . *]"
1 35 SER 13.087 0.712 11 7 "[ . - 1+** * * *]"
1 36 ASN 10.216 0.712 11 4 "[ . 1+* * * 2]"
1 37 THR 4.030 0.312 15 0 "[ . 1 . 2]"
1 38 GLU 10.058 0.599 11 2 "[ .- 1+ . 2]"
1 39 ASP 7.588 0.512 6 1 "[ .+ 1 . 2]"
1 40 LEU 3.646 0.383 14 0 "[ . 1 . 2]"
1 41 PRO 0.322 0.083 14 0 "[ . 1 . 2]"
1 42 LEU 17.391 0.986 6 18 "[*****+***-***** ***]"
1 43 VAL 16.907 0.986 6 18 "[*****+***-***** ***]"
1 44 THR 2.734 0.148 16 0 "[ . 1 . 2]"
1 45 LYS 6.607 0.698 7 2 "[ . + 1 . - 2]"
1 46 MET 9.041 0.698 7 2 "[ . + 1 . - 2]"
1 47 CYS 11.409 0.555 13 1 "[ . 1 + . 2]"
1 48 HIS 6.276 0.555 13 1 "[ . 1 + . 2]"
1 49 ILE 0.710 0.115 10 0 "[ . 1 . 2]"
1 50 GLY 1.089 0.217 10 0 "[ . 1 . 2]"
1 51 CYS 2.930 0.290 10 0 "[ . 1 . 2]"
1 52 PRO 1.340 0.213 20 0 "[ . 1 . 2]"
1 53 ASP 6.333 0.811 10 7 "[ ** *- + **. 2]"
1 54 ILE 9.437 0.811 10 9 "[ -* ***+* **. 2]"
1 55 PRO 2.543 0.281 7 0 "[ . 1 . 2]"
1 56 SER 11.290 0.636 18 15 "[-******* 1** ***+*2]"
1 57 LEU 13.478 0.636 18 15 "[-******* 1** ***+*2]"
1 58 GLY 0.529 0.122 12 0 "[ . 1 . 2]"
1 59 LEU 3.285 0.477 20 0 "[ . 1 . 2]"
1 60 GLY 2.365 0.477 20 0 "[ . 1 . 2]"
1 61 PRO 1.727 0.629 1 1 "[+ . 1 . 2]"
1 62 TYR 2.198 0.629 1 1 "[+ . 1 . 2]"
1 63 VAL 1.082 0.138 13 0 "[ . 1 . 2]"
1 64 SER 0.527 0.252 16 0 "[ . 1 . 2]"
1 65 ILE 5.654 0.332 8 0 "[ . 1 . 2]"
1 66 ALA 0.050 0.044 18 0 "[ . 1 . 2]"
1 67 CYS 0.064 0.044 18 0 "[ . 1 . 2]"
1 68 CYS 0.157 0.044 10 0 "[ . 1 . 2]"
1 69 GLN 4.413 0.220 10 0 "[ . 1 . 2]"
1 70 THR 5.463 0.178 8 0 "[ . 1 . 2]"
1 71 SER 3.663 0.430 9 0 "[ . 1 . 2]"
1 72 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 CYS 3.634 0.122 2 0 "[ . 1 . 2]"
1 74 ASN 14.134 0.785 4 12 "[* *+.*** * * ** -* 2]"
1 75 HIS 14.827 0.785 4 12 "[* *+.*** * * ** -* 2]"
1 76 ASP 5.245 0.401 2 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 3 TRP H 1 3 TRP QB . . 3.600 2.443 2.391 2.533 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE HG12 1 3 TRP H . . 3.940 3.884 3.304 4.021 0.081 16 0 "[ . 1 . 2]" 1
3 1 3 TRP H 1 71 SER HB2 . . 4.250 3.093 2.392 4.228 . 0 0 "[ . 1 . 2]" 1
4 1 3 TRP H 1 72 LEU H . . 4.830 4.685 4.518 4.826 . 0 0 "[ . 1 . 2]" 1
5 1 3 TRP H 1 71 SER HA . . 4.110 3.909 3.692 4.087 . 0 0 "[ . 1 . 2]" 1
6 1 3 TRP H 1 72 LEU QD . . 5.310 4.675 4.576 4.782 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE MD 1 3 TRP H . . 4.650 3.935 3.606 4.477 . 0 0 "[ . 1 . 2]" 1
8 1 3 TRP H 1 71 SER HB3 . . 4.510 3.177 2.311 4.186 . 0 0 "[ . 1 . 2]" 1
9 1 3 TRP H 1 3 TRP HD1 . . 4.270 2.401 2.129 2.795 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE HG13 1 3 TRP H . . 3.890 2.800 2.533 3.817 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE MG 1 3 TRP H . . 4.360 3.803 3.655 3.996 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HB 1 3 TRP H . . 3.820 2.256 2.000 2.626 . 0 0 "[ . 1 . 2]" 1
13 1 13 CYS H 1 43 VAL MG1 . . 4.460 4.509 4.149 4.710 0.250 9 0 "[ . 1 . 2]" 1
14 1 10 PHE QB 1 13 CYS H . . 4.100 4.198 3.804 4.593 0.493 3 0 "[ . 1 . 2]" 1
15 1 13 CYS H 1 45 LYS QE . . 4.460 4.173 2.865 4.668 0.208 15 0 "[ . 1 . 2]" 1
16 1 70 THR MG 1 71 SER H . . 3.750 3.306 3.245 3.410 . 0 0 "[ . 1 . 2]" 1
17 1 71 SER H 1 71 SER HB2 . . 3.700 3.390 2.610 3.593 . 0 0 "[ . 1 . 2]" 1
18 1 70 THR HB 1 71 SER H . . 3.220 3.170 3.083 3.233 0.013 8 0 "[ . 1 . 2]" 1
19 1 2 ILE MD 1 71 SER H . . 4.590 3.017 2.644 4.716 0.126 6 0 "[ . 1 . 2]" 1
20 1 71 SER H 1 71 SER HB3 . . 3.160 2.670 2.197 3.590 0.430 9 0 "[ . 1 . 2]" 1
21 1 2 ILE HG13 1 71 SER H . . 4.740 4.753 3.708 4.875 0.135 10 0 "[ . 1 . 2]" 1
22 1 20 LEU QB 1 21 ARG H . . 2.830 2.896 2.571 3.026 0.196 6 0 "[ . 1 . 2]" 1
23 1 20 LEU HA 1 21 ARG H . . 3.070 2.246 2.206 2.366 . 0 0 "[ . 1 . 2]" 1
24 1 12 GLY H 1 43 VAL HB . . 4.160 3.113 2.163 4.198 0.038 17 0 "[ . 1 . 2]" 1
25 1 11 GLY H 1 12 GLY H . . 4.310 2.381 1.889 2.898 . 0 0 "[ . 1 . 2]" 1
26 1 12 GLY H 1 43 VAL MG1 . . 4.710 4.074 3.161 4.682 . 0 0 "[ . 1 . 2]" 1
27 1 12 GLY H 1 43 VAL MG2 . . 4.150 2.982 1.985 3.711 . 0 0 "[ . 1 . 2]" 1
28 1 33 VAL HB 1 34 LEU H . . 4.120 3.950 1.863 4.386 0.266 14 0 "[ . 1 . 2]" 1
29 1 34 LEU H 1 34 LEU MD2 . . 4.790 3.408 1.941 4.670 . 0 0 "[ . 1 . 2]" 1
30 1 34 LEU H 1 34 LEU MD1 . . 4.760 4.182 3.947 4.466 . 0 0 "[ . 1 . 2]" 1
31 1 34 LEU H 1 35 SER H . . 3.990 3.229 2.458 4.570 0.580 13 3 "[ . - 1 + . *]" 1
32 1 33 VAL HA 1 34 LEU H . . 3.230 2.340 2.141 3.444 0.214 5 0 "[ . 1 . 2]" 1
33 1 33 VAL QG 1 34 LEU H . . 4.030 3.313 2.169 3.720 . 0 0 "[ . 1 . 2]" 1
34 1 42 LEU H 1 42 LEU QB . . 3.450 2.326 2.167 2.604 . 0 0 "[ . 1 . 2]" 1
35 1 41 PRO HB2 1 42 LEU H . . 4.040 2.721 1.911 3.674 . 0 0 "[ . 1 . 2]" 1
36 1 42 LEU H 1 42 LEU MD1 . . 4.590 4.251 3.880 4.591 0.001 9 0 "[ . 1 . 2]" 1
37 1 42 LEU H 1 42 LEU HG . . 4.570 4.592 4.314 4.763 0.193 3 0 "[ . 1 . 2]" 1
38 1 41 PRO HB3 1 42 LEU H . . 4.210 3.534 3.150 4.098 . 0 0 "[ . 1 . 2]" 1
39 1 42 LEU H 1 42 LEU MD2 . . 4.930 4.026 3.683 4.381 . 0 0 "[ . 1 . 2]" 1
40 1 7 CYS H 1 45 LYS H . . 3.760 3.877 3.716 4.217 0.457 5 0 "[ . 1 . 2]" 1
41 1 6 GLN QB 1 7 CYS H . . 3.290 3.840 3.727 3.915 0.625 16 17 "[**-**** *1*****+ ***]" 1
42 1 47 CYS HA 1 48 HIS H . . 3.220 2.340 2.259 2.456 . 0 0 "[ . 1 . 2]" 1
43 1 24 THR H 1 48 HIS H . . 4.620 4.423 3.982 4.661 0.041 15 0 "[ . 1 . 2]" 1
44 1 25 HIS HB2 1 48 HIS H . . 4.680 3.437 3.201 3.636 . 0 0 "[ . 1 . 2]" 1
45 1 25 HIS H 1 48 HIS H . . 3.830 3.038 2.886 3.390 . 0 0 "[ . 1 . 2]" 1
46 1 23 SER QB 1 48 HIS H . . 3.990 2.823 2.307 3.792 . 0 0 "[ . 1 . 2]" 1
47 1 27 VAL MG2 1 48 HIS H . . 4.340 3.243 2.677 3.788 . 0 0 "[ . 1 . 2]" 1
48 1 47 CYS HB3 1 48 HIS H . . 3.900 2.718 2.431 2.941 . 0 0 "[ . 1 . 2]" 1
49 1 52 PRO HG2 1 53 ASP H . . 4.720 4.399 2.713 4.933 0.213 20 0 "[ . 1 . 2]" 1
50 1 44 THR HB 1 45 LYS H . . 4.450 4.237 3.992 4.461 0.011 17 0 "[ . 1 . 2]" 1
51 1 8 THR HA 1 45 LYS H . . 4.210 4.044 3.519 4.253 0.043 16 0 "[ . 1 . 2]" 1
52 1 44 THR HA 1 45 LYS H . . 3.090 2.158 2.140 2.221 . 0 0 "[ . 1 . 2]" 1
53 1 45 LYS H 1 45 LYS HG2 . . 4.350 4.014 2.222 4.667 0.317 16 0 "[ . 1 . 2]" 1
54 1 43 VAL MG1 1 45 LYS H . . 5.070 4.119 3.680 4.666 . 0 0 "[ . 1 . 2]" 1
55 1 45 LYS H 1 45 LYS HG3 . . 4.850 3.413 2.548 3.978 . 0 0 "[ . 1 . 2]" 1
56 1 45 LYS H 1 46 MET H . . 4.630 4.480 4.343 4.549 . 0 0 "[ . 1 . 2]" 1
57 1 44 THR MG 1 45 LYS H . . 3.500 2.635 2.252 3.135 . 0 0 "[ . 1 . 2]" 1
58 1 7 CYS HB3 1 8 THR H . . 4.320 3.364 3.008 3.986 . 0 0 "[ . 1 . 2]" 1
59 1 7 CYS HB2 1 8 THR H . . 4.680 4.009 3.896 4.434 . 0 0 "[ . 1 . 2]" 1
60 1 69 GLN H 1 70 THR MG . . 4.510 4.243 4.198 4.330 . 0 0 "[ . 1 . 2]" 1
61 1 69 GLN H 1 69 GLN HB2 . . 4.070 3.537 2.412 3.652 . 0 0 "[ . 1 . 2]" 1
62 1 68 CYS HB2 1 69 GLN H . . 3.580 2.932 2.774 3.202 . 0 0 "[ . 1 . 2]" 1
63 1 69 GLN H 1 69 GLN QG . . 3.740 2.181 1.810 3.960 0.220 10 0 "[ . 1 . 2]" 1
64 1 68 CYS HA 1 69 GLN H . . 3.170 2.253 2.182 2.305 . 0 0 "[ . 1 . 2]" 1
65 1 69 GLN H 1 69 GLN HB3 . . 3.640 2.857 2.752 3.645 0.005 20 0 "[ . 1 . 2]" 1
66 1 68 CYS HB3 1 69 GLN H . . 3.840 3.659 3.550 3.884 0.044 10 0 "[ . 1 . 2]" 1
67 1 72 LEU HA 1 74 ASN H . . 4.090 2.999 2.978 3.013 . 0 0 "[ . 1 . 2]" 1
68 1 74 ASN H 1 74 ASN QB . . 3.810 2.670 2.573 2.791 . 0 0 "[ . 1 . 2]" 1
69 1 5 HIS HD2 1 74 ASN H . . 4.170 3.341 2.382 3.930 . 0 0 "[ . 1 . 2]" 1
70 1 26 CYS QB 1 74 ASN H . . 4.160 4.216 4.050 4.293 0.133 9 0 "[ . 1 . 2]" 1
71 1 45 LYS QB 1 74 ASN HD21 . . 4.720 2.219 1.923 2.955 . 0 0 "[ . 1 . 2]" 1
72 1 6 GLN HE22 1 17 SER HB3 . . 5.070 3.618 2.769 5.084 0.014 15 0 "[ . 1 . 2]" 1
73 1 6 GLN HE22 1 19 CYS HA . . 4.460 3.026 2.364 4.504 0.044 15 0 "[ . 1 . 2]" 1
74 1 6 GLN HE22 1 17 SER HB2 . . 4.950 3.678 2.647 4.681 . 0 0 "[ . 1 . 2]" 1
75 1 34 LEU QB 1 35 SER H . . 3.600 3.363 1.936 3.847 0.247 6 0 "[ . 1 . 2]" 1
76 1 34 LEU MD2 1 35 SER H . . 4.560 3.622 2.090 4.636 0.076 6 0 "[ . 1 . 2]" 1
77 1 34 LEU MD1 1 35 SER H . . 4.230 3.765 1.849 4.608 0.378 7 0 "[ . 1 . 2]" 1
78 1 35 SER H 1 35 SER HB2 . . 3.730 2.717 2.203 3.550 . 0 0 "[ . 1 . 2]" 1
79 1 35 SER H 1 35 SER HB3 . . 3.760 3.232 2.191 3.864 0.104 20 0 "[ . 1 . 2]" 1
80 1 62 TYR H 1 62 TYR HB3 . . 3.650 3.438 2.318 4.034 0.384 4 0 "[ . 1 . 2]" 1
81 1 62 TYR H 1 62 TYR QD . . 4.260 3.345 2.155 4.330 0.070 13 0 "[ . 1 . 2]" 1
82 1 62 TYR H 1 62 TYR HB2 . . 4.150 2.908 2.207 4.062 . 0 0 "[ . 1 . 2]" 1
83 1 61 PRO QG 1 62 TYR H . . 4.480 2.673 1.824 4.384 . 0 0 "[ . 1 . 2]" 1
84 1 59 LEU QD 1 62 TYR H . . 4.240 3.703 1.854 4.337 0.097 12 0 "[ . 1 . 2]" 1
85 1 61 PRO QD 1 62 TYR H . . 4.080 2.888 2.603 4.709 0.629 1 1 "[+ . 1 . 2]" 1
86 1 44 THR H 1 44 THR HB . . 3.660 2.685 2.422 2.996 . 0 0 "[ . 1 . 2]" 1
87 1 43 VAL HB 1 44 THR H . . 4.640 4.157 3.324 4.521 . 0 0 "[ . 1 . 2]" 1
88 1 43 VAL MG1 1 44 THR H . . 3.580 2.792 1.872 3.447 . 0 0 "[ . 1 . 2]" 1
89 1 30 ALA HA 1 44 THR H . . 4.090 3.560 2.438 4.109 0.019 17 0 "[ . 1 . 2]" 1
90 1 43 VAL HA 1 44 THR H . . 2.940 2.239 2.139 2.390 . 0 0 "[ . 1 . 2]" 1
91 1 29 THR MG 1 44 THR H . . 4.870 4.757 4.436 4.927 0.057 15 0 "[ . 1 . 2]" 1
92 1 44 THR H 1 44 THR MG . . 3.820 3.836 3.755 3.959 0.139 5 0 "[ . 1 . 2]" 1
93 1 43 VAL MG2 1 44 THR H . . 4.150 4.098 3.768 4.239 0.089 11 0 "[ . 1 . 2]" 1
94 1 24 THR H 1 24 THR MG . . 3.840 3.507 2.232 3.968 0.128 16 0 "[ . 1 . 2]" 1
95 1 23 SER QB 1 24 THR H . . 4.340 3.413 2.964 3.805 . 0 0 "[ . 1 . 2]" 1
96 1 24 THR H 1 49 ILE QG . . 4.660 3.242 2.662 4.023 . 0 0 "[ . 1 . 2]" 1
97 1 24 THR H 1 24 THR HB . . 3.610 3.100 2.755 3.676 0.066 18 0 "[ . 1 . 2]" 1
98 1 23 SER HA 1 24 THR H . . 3.350 2.151 2.137 2.211 . 0 0 "[ . 1 . 2]" 1
99 1 14 SER H 1 14 SER HB3 . . 3.880 3.190 2.773 3.613 . 0 0 "[ . 1 . 2]" 1
100 1 14 SER H 1 14 SER HB2 . . 4.120 3.792 3.578 3.935 . 0 0 "[ . 1 . 2]" 1
101 1 13 CYS HB2 1 14 SER H . . 4.010 3.079 2.013 4.195 0.185 3 0 "[ . 1 . 2]" 1
102 1 13 CYS HB3 1 14 SER H . . 4.250 3.683 3.243 4.192 . 0 0 "[ . 1 . 2]" 1
103 1 59 LEU H 1 59 LEU HB2 . . 3.770 3.203 2.250 3.776 0.006 2 0 "[ . 1 . 2]" 1
104 1 58 GLY H 1 59 LEU H . . 3.780 3.561 2.659 3.902 0.122 12 0 "[ . 1 . 2]" 1
105 1 59 LEU H 1 59 LEU HB3 . . 3.360 3.036 2.219 3.762 0.402 20 0 "[ . 1 . 2]" 1
106 1 19 CYS H 1 19 CYS HB2 . . 3.480 2.471 2.225 2.615 . 0 0 "[ . 1 . 2]" 1
107 1 18 ARG QB 1 19 CYS H . . 3.940 3.127 2.694 3.665 . 0 0 "[ . 1 . 2]" 1
108 1 18 ARG HA 1 19 CYS H . . 3.030 2.189 2.142 2.296 . 0 0 "[ . 1 . 2]" 1
109 1 3 TRP HA 1 19 CYS H . . 3.590 2.972 2.589 3.291 . 0 0 "[ . 1 . 2]" 1
110 1 18 ARG QG 1 19 CYS H . . 4.390 3.782 2.376 4.255 . 0 0 "[ . 1 . 2]" 1
111 1 19 CYS H 1 19 CYS HB3 . . 3.940 3.626 3.489 3.708 . 0 0 "[ . 1 . 2]" 1
112 1 2 ILE H 1 3 TRP H . . 5.200 4.448 4.369 4.536 . 0 0 "[ . 1 . 2]" 1
113 1 2 ILE H 1 2 ILE HG12 . . 4.370 2.416 2.218 2.838 . 0 0 "[ . 1 . 2]" 1
114 1 1 MET HA 1 2 ILE H . . 3.200 2.507 2.145 3.526 0.326 15 0 "[ . 1 . 2]" 1
115 1 1 MET HG3 1 2 ILE H . . 4.850 4.552 2.753 5.835 0.985 14 3 "[ - 1 * +. 2]" 1
116 1 1 MET QB 1 2 ILE H . . 4.290 3.602 2.588 4.046 . 0 0 "[ . 1 . 2]" 1
117 1 2 ILE H 1 2 ILE HG13 . . 4.760 3.667 3.463 3.969 . 0 0 "[ . 1 . 2]" 1
118 1 2 ILE H 1 2 ILE MG . . 3.680 2.602 2.247 2.858 . 0 0 "[ . 1 . 2]" 1
119 1 2 ILE H 1 2 ILE HB . . 4.200 3.825 3.664 3.937 . 0 0 "[ . 1 . 2]" 1
120 1 59 LEU HB2 1 60 GLY H . . 4.140 3.553 1.955 4.617 0.477 20 0 "[ . 1 . 2]" 1
121 1 58 GLY QA 1 60 GLY H . . 4.260 3.707 3.180 4.320 0.060 14 0 "[ . 1 . 2]" 1
122 1 59 LEU H 1 60 GLY H . . 3.140 2.282 1.884 2.984 . 0 0 "[ . 1 . 2]" 1
123 1 59 LEU HB3 1 60 GLY H . . 4.310 3.550 1.973 4.477 0.167 1 0 "[ . 1 . 2]" 1
124 1 60 GLY H 1 61 PRO QD . . 4.020 3.297 2.167 4.313 0.293 13 0 "[ . 1 . 2]" 1
125 1 70 THR H 1 71 SER H . . 4.570 4.372 4.326 4.443 . 0 0 "[ . 1 . 2]" 1
126 1 70 THR H 1 70 THR MG . . 3.570 3.517 3.410 3.583 0.013 2 0 "[ . 1 . 2]" 1
127 1 69 GLN HB2 1 70 THR H . . 4.980 4.436 4.253 4.577 . 0 0 "[ . 1 . 2]" 1
128 1 68 CYS HB2 1 70 THR H . . 4.280 2.782 2.524 2.934 . 0 0 "[ . 1 . 2]" 1
129 1 69 GLN H 1 70 THR H . . 3.260 3.201 3.032 3.285 0.025 1 0 "[ . 1 . 2]" 1
130 1 70 THR H 1 73 CYS HB2 . . 4.060 4.091 3.949 4.182 0.122 2 0 "[ . 1 . 2]" 1
131 1 70 THR H 1 70 THR HB . . 4.060 3.611 3.561 3.648 . 0 0 "[ . 1 . 2]" 1
132 1 69 GLN QG 1 70 THR H . . 4.710 4.040 3.860 4.656 . 0 0 "[ . 1 . 2]" 1
133 1 68 CYS HA 1 70 THR H . . 4.470 4.223 4.022 4.352 . 0 0 "[ . 1 . 2]" 1
134 1 70 THR H 1 73 CYS HB3 . . 3.790 3.140 2.826 3.214 . 0 0 "[ . 1 . 2]" 1
135 1 69 GLN HB3 1 70 THR H . . 4.480 4.615 4.256 4.658 0.178 8 0 "[ . 1 . 2]" 1
136 1 68 CYS HB3 1 70 THR H . . 4.720 4.451 4.212 4.586 . 0 0 "[ . 1 . 2]" 1
137 1 3 TRP QB 1 72 LEU H . . 4.560 4.380 4.268 4.527 . 0 0 "[ . 1 . 2]" 1
138 1 72 LEU H 1 72 LEU QD . . 3.900 3.196 3.120 3.292 . 0 0 "[ . 1 . 2]" 1
139 1 71 SER HB2 1 72 LEU H . . 4.180 3.376 3.121 4.086 . 0 0 "[ . 1 . 2]" 1
140 1 71 SER HA 1 72 LEU H . . 3.270 2.171 2.141 2.180 . 0 0 "[ . 1 . 2]" 1
141 1 71 SER HB3 1 72 LEU H . . 4.750 4.021 3.200 4.340 . 0 0 "[ . 1 . 2]" 1
142 1 4 CYS HA 1 72 LEU H . . 3.880 2.083 1.924 2.392 . 0 0 "[ . 1 . 2]" 1
143 1 72 LEU H 1 72 LEU HG . . 4.300 2.698 2.632 2.801 . 0 0 "[ . 1 . 2]" 1
144 1 65 ILE MG 1 67 CYS H . . 5.050 3.686 3.313 4.034 . 0 0 "[ . 1 . 2]" 1
145 1 66 ALA H 1 67 CYS H . . 4.170 4.043 3.826 4.214 0.044 18 0 "[ . 1 . 2]" 1
146 1 66 ALA MB 1 67 CYS H . . 3.580 3.415 3.275 3.565 . 0 0 "[ . 1 . 2]" 1
147 1 67 CYS H 1 67 CYS HB2 . . 3.790 2.689 2.355 2.860 . 0 0 "[ . 1 . 2]" 1
148 1 66 ALA HA 1 67 CYS H . . 3.080 2.169 2.141 2.235 . 0 0 "[ . 1 . 2]" 1
149 1 65 ILE H 1 65 ILE MD . . 4.430 3.708 2.090 4.286 . 0 0 "[ . 1 . 2]" 1
150 1 65 ILE H 1 65 ILE HB . . 3.460 2.752 2.534 2.931 . 0 0 "[ . 1 . 2]" 1
151 1 64 SER QB 1 65 ILE H . . 3.590 3.376 2.701 3.842 0.252 16 0 "[ . 1 . 2]" 1
152 1 17 SER HA 1 18 ARG H . . 3.000 2.369 2.207 2.563 . 0 0 "[ . 1 . 2]" 1
153 1 18 ARG H 1 19 CYS H . . 4.460 4.566 4.496 4.642 0.182 12 0 "[ . 1 . 2]" 1
154 1 3 TRP HZ3 1 18 ARG H . . 4.570 3.841 3.053 4.562 . 0 0 "[ . 1 . 2]" 1
155 1 17 SER HB3 1 18 ARG H . . 3.650 3.103 2.341 3.777 0.127 16 0 "[ . 1 . 2]" 1
156 1 3 TRP HE3 1 18 ARG H . . 4.670 3.953 3.168 4.579 . 0 0 "[ . 1 . 2]" 1
157 1 18 ARG H 1 18 ARG QB . . 2.810 2.419 2.156 2.725 . 0 0 "[ . 1 . 2]" 1
158 1 17 SER HB2 1 18 ARG H . . 3.730 3.662 2.736 3.877 0.147 2 0 "[ . 1 . 2]" 1
159 1 8 THR MG 1 9 GLY H . . 4.660 3.340 1.868 4.273 . 0 0 "[ . 1 . 2]" 1
160 1 8 THR HB 1 9 GLY H . . 5.070 2.787 1.889 4.042 . 0 0 "[ . 1 . 2]" 1
161 1 9 GLY H 1 42 LEU MD2 . . 5.160 4.291 2.138 5.228 0.068 8 0 "[ . 1 . 2]" 1
162 1 65 ILE MG 1 66 ALA H . . 4.570 2.417 1.938 3.088 . 0 0 "[ . 1 . 2]" 1
163 1 55 PRO QD 1 56 SER H . . 4.050 2.768 2.666 2.833 . 0 0 "[ . 1 . 2]" 1
164 1 55 PRO HG2 1 56 SER H . . 4.800 3.015 2.756 3.150 . 0 0 "[ . 1 . 2]" 1
165 1 55 PRO HB2 1 56 SER H . . 3.980 3.779 3.617 3.859 . 0 0 "[ . 1 . 2]" 1
166 1 56 SER H 1 56 SER QB . . 3.550 2.364 2.142 2.761 . 0 0 "[ . 1 . 2]" 1
167 1 54 ILE MG 1 56 SER H . . 5.010 2.418 1.889 2.811 . 0 0 "[ . 1 . 2]" 1
168 1 55 PRO HG3 1 56 SER H . . 4.370 4.365 4.170 4.468 0.098 8 0 "[ . 1 . 2]" 1
169 1 51 CYS H 1 51 CYS HB2 . . 3.500 3.295 2.654 3.497 . 0 0 "[ . 1 . 2]" 1
170 1 50 GLY HA2 1 51 CYS H . . 3.270 3.188 2.198 3.406 0.136 16 0 "[ . 1 . 2]" 1
171 1 51 CYS H 1 51 CYS HB3 . . 3.410 3.077 2.696 3.700 0.290 10 0 "[ . 1 . 2]" 1
172 1 27 VAL MG2 1 51 CYS H . . 4.710 4.583 3.312 4.916 0.206 19 0 "[ . 1 . 2]" 1
173 1 50 GLY HA3 1 51 CYS H . . 3.210 2.352 2.135 3.427 0.217 10 0 "[ . 1 . 2]" 1
174 1 24 THR MG 1 25 HIS H . . 4.240 4.070 2.525 4.434 0.194 19 0 "[ . 1 . 2]" 1
175 1 23 SER QB 1 25 HIS H . . 4.530 3.247 2.862 4.035 . 0 0 "[ . 1 . 2]" 1
176 1 24 THR H 1 25 HIS H . . 2.970 2.240 1.847 2.594 . 0 0 "[ . 1 . 2]" 1
177 1 25 HIS H 1 25 HIS HB2 . . 3.640 2.847 2.388 3.073 . 0 0 "[ . 1 . 2]" 1
178 1 25 HIS H 1 49 ILE QG . . 5.180 4.801 4.283 5.059 . 0 0 "[ . 1 . 2]" 1
179 1 24 THR HB 1 25 HIS H . . 4.090 4.029 3.721 4.304 0.214 12 0 "[ . 1 . 2]" 1
180 1 25 HIS H 1 47 CYS HB2 . . 4.900 4.951 4.912 4.996 0.096 7 0 "[ . 1 . 2]" 1
181 1 25 HIS H 1 26 CYS H . . 4.900 4.423 4.401 4.498 . 0 0 "[ . 1 . 2]" 1
182 1 2 ILE MD 1 25 HIS H . . 4.680 3.904 2.813 4.264 . 0 0 "[ . 1 . 2]" 1
183 1 25 HIS H 1 25 HIS HB3 . . 4.010 3.878 3.575 3.957 . 0 0 "[ . 1 . 2]" 1
184 1 23 SER HA 1 25 HIS H . . 3.960 3.467 3.279 3.617 . 0 0 "[ . 1 . 2]" 1
185 1 2 ILE MG 1 25 HIS H . . 4.710 4.798 4.736 4.928 0.218 6 0 "[ . 1 . 2]" 1
186 1 27 VAL MG1 1 28 THR H . . 3.480 2.092 1.883 2.818 . 0 0 "[ . 1 . 2]" 1
187 1 28 THR H 1 67 CYS HA . . 4.450 3.480 2.670 4.385 . 0 0 "[ . 1 . 2]" 1
188 1 28 THR H 1 28 THR MG . . 4.450 3.929 3.798 3.994 . 0 0 "[ . 1 . 2]" 1
189 1 28 THR H 1 66 ALA MB . . 4.210 3.568 2.806 4.188 . 0 0 "[ . 1 . 2]" 1
190 1 28 THR H 1 28 THR HB . . 3.740 2.877 2.741 3.081 . 0 0 "[ . 1 . 2]" 1
191 1 27 VAL HB 1 28 THR H . . 4.870 3.898 3.548 4.356 . 0 0 "[ . 1 . 2]" 1
192 1 10 PHE QB 1 11 GLY H . . 5.090 3.657 2.077 3.922 . 0 0 "[ . 1 . 2]" 1
193 1 11 GLY H 1 42 LEU HA . . 5.130 4.045 3.200 4.861 . 0 0 "[ . 1 . 2]" 1
194 1 11 GLY H 1 43 VAL MG2 . . 4.310 3.287 2.062 4.330 0.020 4 0 "[ . 1 . 2]" 1
195 1 10 PHE HA 1 11 GLY H . . 3.540 2.658 2.183 3.035 . 0 0 "[ . 1 . 2]" 1
196 1 3 TRP QB 1 17 SER H . . 4.320 4.297 4.048 4.409 0.089 4 0 "[ . 1 . 2]" 1
197 1 6 GLN HE22 1 17 SER H . . 4.870 3.958 2.210 4.784 . 0 0 "[ . 1 . 2]" 1
198 1 17 SER H 1 72 LEU QD . . 3.700 3.191 2.978 3.485 . 0 0 "[ . 1 . 2]" 1
199 1 17 SER H 1 18 ARG H . . 4.620 4.445 4.337 4.506 . 0 0 "[ . 1 . 2]" 1
200 1 3 TRP HA 1 17 SER H . . 4.890 4.862 4.642 4.999 0.109 2 0 "[ . 1 . 2]" 1
201 1 16 GLY H 1 17 SER H . . 4.240 4.371 4.296 4.484 0.244 9 0 "[ . 1 . 2]" 1
202 1 17 SER H 1 17 SER HB3 . . 3.930 3.328 2.602 3.921 . 0 0 "[ . 1 . 2]" 1
203 1 16 GLY QA 1 17 SER H . . 2.940 2.141 2.111 2.172 . 0 0 "[ . 1 . 2]" 1
204 1 5 HIS HA 1 17 SER H . . 4.820 3.105 2.894 3.293 . 0 0 "[ . 1 . 2]" 1
205 1 3 TRP HE3 1 17 SER H . . 4.360 4.195 3.943 4.361 0.001 4 0 "[ . 1 . 2]" 1
206 1 17 SER H 1 17 SER HB2 . . 3.870 2.982 2.462 3.776 . 0 0 "[ . 1 . 2]" 1
207 1 6 GLN HE21 1 17 SER H . . 4.350 3.735 3.131 4.257 . 0 0 "[ . 1 . 2]" 1
208 1 4 CYS H 1 17 SER H . . 3.720 3.326 3.052 3.474 . 0 0 "[ . 1 . 2]" 1
209 1 57 LEU H 1 63 VAL QG . . 4.460 4.416 4.064 4.598 0.138 13 0 "[ . 1 . 2]" 1
210 1 57 LEU H 1 57 LEU QD . . 3.870 2.883 1.891 3.476 . 0 0 "[ . 1 . 2]" 1
211 1 57 LEU H 1 57 LEU HB3 . . 3.790 3.378 2.425 3.605 . 0 0 "[ . 1 . 2]" 1
212 1 56 SER H 1 57 LEU H . . 3.370 2.572 2.518 2.670 . 0 0 "[ . 1 . 2]" 1
213 1 57 LEU H 1 58 GLY H . . 3.370 2.549 2.307 2.868 . 0 0 "[ . 1 . 2]" 1
214 1 56 SER QB 1 57 LEU H . . 4.110 3.203 2.679 3.742 . 0 0 "[ . 1 . 2]" 1
215 1 57 LEU H 1 57 LEU HB2 . . 3.300 2.510 2.164 3.676 0.376 11 0 "[ . 1 . 2]" 1
216 1 57 LEU H 1 57 LEU HG . . 3.500 2.953 1.923 3.693 0.193 16 0 "[ . 1 . 2]" 1
217 1 76 ASP H 1 76 ASP HB3 . . 3.190 2.940 2.343 3.591 0.401 2 0 "[ . 1 . 2]" 1
218 1 75 HIS QB 1 76 ASP H . . 3.110 2.323 1.922 3.164 0.054 12 0 "[ . 1 . 2]" 1
219 1 75 HIS H 1 76 ASP H . . 4.380 4.495 4.309 4.583 0.203 12 0 "[ . 1 . 2]" 1
220 1 76 ASP H 1 76 ASP HB2 . . 3.590 3.011 2.275 3.596 0.006 5 0 "[ . 1 . 2]" 1
221 1 75 HIS HA 1 76 ASP H . . 2.590 2.514 2.156 2.678 0.088 17 0 "[ . 1 . 2]" 1
222 1 20 LEU MD2 1 23 SER H . . 4.540 4.061 3.814 4.419 . 0 0 "[ . 1 . 2]" 1
223 1 23 SER H 1 23 SER QB . . 3.340 2.517 2.144 2.843 . 0 0 "[ . 1 . 2]" 1
224 1 22 ASP HB2 1 23 SER H . . 4.340 3.177 2.394 4.028 . 0 0 "[ . 1 . 2]" 1
225 1 22 ASP HB3 1 23 SER H . . 4.240 3.743 2.719 4.098 . 0 0 "[ . 1 . 2]" 1
226 1 23 SER H 1 49 ILE MD . . 5.010 4.106 3.308 4.576 . 0 0 "[ . 1 . 2]" 1
227 1 22 ASP H 1 23 SER H . . 3.150 2.472 2.322 2.714 . 0 0 "[ . 1 . 2]" 1
228 1 15 HIS HB2 1 16 GLY H . . 4.670 4.637 4.589 4.668 . 0 0 "[ . 1 . 2]" 1
229 1 15 HIS HD2 1 16 GLY H . . 5.270 4.054 3.363 5.130 . 0 0 "[ . 1 . 2]" 1
230 1 5 HIS HE1 1 16 GLY H . . 4.200 3.219 2.717 3.829 . 0 0 "[ . 1 . 2]" 1
231 1 16 GLY H 1 72 LEU QD . . 4.390 3.723 3.321 4.220 . 0 0 "[ . 1 . 2]" 1
232 1 15 HIS HA 1 16 GLY H . . 3.310 2.267 2.182 2.408 . 0 0 "[ . 1 . 2]" 1
233 1 15 HIS H 1 16 GLY H . . 3.800 3.290 2.908 3.583 . 0 0 "[ . 1 . 2]" 1
234 1 26 CYS HA 1 27 VAL H . . 3.150 2.260 2.150 2.347 . 0 0 "[ . 1 . 2]" 1
235 1 27 VAL H 1 47 CYS HA . . 4.530 2.920 2.477 3.256 . 0 0 "[ . 1 . 2]" 1
236 1 27 VAL H 1 74 ASN HD21 . . 4.570 4.466 3.858 4.670 0.100 18 0 "[ . 1 . 2]" 1
237 1 27 VAL H 1 46 MET QG . . 4.430 3.774 3.262 4.514 0.084 18 0 "[ . 1 . 2]" 1
238 1 27 VAL H 1 27 VAL MG2 . . 3.650 2.787 2.528 3.195 . 0 0 "[ . 1 . 2]" 1
239 1 26 CYS QB 1 27 VAL H . . 4.050 2.831 2.596 3.240 . 0 0 "[ . 1 . 2]" 1
240 1 27 VAL H 1 27 VAL HB . . 3.510 2.778 2.593 2.980 . 0 0 "[ . 1 . 2]" 1
241 1 42 LEU QB 1 43 VAL H . . 2.980 3.652 3.279 3.966 0.986 6 18 "[*****+***-***** ***]" 1
242 1 11 GLY H 1 43 VAL H . . 5.010 3.934 2.960 4.943 . 0 0 "[ . 1 . 2]" 1
243 1 43 VAL H 1 43 VAL MG1 . . 4.450 3.869 3.699 3.995 . 0 0 "[ . 1 . 2]" 1
244 1 42 LEU HG 1 43 VAL H . . 4.300 4.258 3.908 4.400 0.100 20 0 "[ . 1 . 2]" 1
245 1 42 LEU HA 1 43 VAL H . . 3.240 2.200 2.143 2.313 . 0 0 "[ . 1 . 2]" 1
246 1 43 VAL H 1 43 VAL MG2 . . 3.820 2.759 2.182 3.087 . 0 0 "[ . 1 . 2]" 1
247 1 42 LEU MD2 1 43 VAL H . . 3.840 2.586 1.874 3.814 . 0 0 "[ . 1 . 2]" 1
248 1 25 HIS HA 1 26 CYS H . . 3.160 2.423 2.249 2.568 . 0 0 "[ . 1 . 2]" 1
249 1 25 HIS HB2 1 26 CYS H . . 4.230 3.470 3.079 4.154 . 0 0 "[ . 1 . 2]" 1
250 1 26 CYS H 1 69 GLN HA . . 4.670 3.465 2.732 3.806 . 0 0 "[ . 1 . 2]" 1
251 1 2 ILE MD 1 26 CYS H . . 4.330 3.522 2.946 3.822 . 0 0 "[ . 1 . 2]" 1
252 1 26 CYS H 1 26 CYS QB . . 3.840 2.689 2.219 2.897 . 0 0 "[ . 1 . 2]" 1
253 1 25 HIS HB3 1 26 CYS H . . 3.780 2.459 2.129 2.932 . 0 0 "[ . 1 . 2]" 1
254 1 26 CYS H 1 68 CYS H . . 3.850 3.497 3.154 3.892 0.042 18 0 "[ . 1 . 2]" 1
255 1 36 ASN H 1 37 THR MG . . 5.330 4.338 3.249 5.388 0.058 16 0 "[ . 1 . 2]" 1
256 1 35 SER HA 1 36 ASN H . . 3.250 2.855 2.140 3.568 0.318 18 0 "[ . 1 . 2]" 1
257 1 35 SER HB2 1 36 ASN H . . 4.100 3.856 2.464 4.321 0.221 2 0 "[ . 1 . 2]" 1
258 1 34 LEU HG 1 36 ASN H . . 4.550 4.578 2.038 5.053 0.503 11 1 "[ . 1+ . 2]" 1
259 1 36 ASN H 1 36 ASN QB . . 3.350 2.549 2.182 3.182 . 0 0 "[ . 1 . 2]" 1
260 1 35 SER HB3 1 36 ASN H . . 3.470 3.509 2.228 4.182 0.712 11 4 "[ . 1+- * * 2]" 1
261 1 33 VAL H 1 34 LEU H . . 3.760 3.695 2.057 4.392 0.632 1 1 "[+ . 1 . 2]" 1
262 1 33 VAL H 1 33 VAL HB . . 3.530 3.494 2.704 3.827 0.297 20 0 "[ . 1 . 2]" 1
263 1 32 ARG HB3 1 33 VAL H . . 4.620 3.568 1.975 4.385 . 0 0 "[ . 1 . 2]" 1
264 1 32 ARG HB2 1 33 VAL H . . 4.080 3.548 1.941 4.508 0.428 3 0 "[ . 1 . 2]" 1
265 1 32 ARG HG3 1 33 VAL H . . 4.230 3.389 1.916 4.636 0.406 4 0 "[ . 1 . 2]" 1
266 1 32 ARG HG2 1 33 VAL H . . 4.610 3.606 1.925 4.639 0.029 15 0 "[ . 1 . 2]" 1
267 1 31 THR H 1 41 PRO HB2 . . 4.380 4.244 3.772 4.449 0.069 18 0 "[ . 1 . 2]" 1
268 1 31 THR H 1 42 LEU QB . . 4.730 3.346 2.486 3.975 . 0 0 "[ . 1 . 2]" 1
269 1 31 THR H 1 43 VAL MG1 . . 4.920 4.875 4.461 5.063 0.143 11 0 "[ . 1 . 2]" 1
270 1 30 ALA HA 1 31 THR H . . 3.110 2.194 2.140 2.584 . 0 0 "[ . 1 . 2]" 1
271 1 31 THR H 1 43 VAL HA . . 4.750 3.364 3.047 3.691 . 0 0 "[ . 1 . 2]" 1
272 1 31 THR H 1 31 THR HB . . 4.080 3.568 2.878 3.942 . 0 0 "[ . 1 . 2]" 1
273 1 31 THR H 1 43 VAL MG2 . . 4.710 3.781 3.084 4.695 . 0 0 "[ . 1 . 2]" 1
274 1 20 LEU H 1 21 ARG H . . 4.470 4.615 4.576 4.637 0.167 17 0 "[ . 1 . 2]" 1
275 1 20 LEU H 1 20 LEU MD2 . . 4.280 3.477 3.375 3.599 . 0 0 "[ . 1 . 2]" 1
276 1 20 LEU H 1 23 SER QB . . 4.500 3.028 1.983 3.691 . 0 0 "[ . 1 . 2]" 1
277 1 19 CYS HB2 1 20 LEU H . . 3.920 3.433 3.087 3.787 . 0 0 "[ . 1 . 2]" 1
278 1 20 LEU H 1 20 LEU MD1 . . 4.160 2.351 2.187 2.575 . 0 0 "[ . 1 . 2]" 1
279 1 19 CYS HB3 1 20 LEU H . . 3.470 2.254 1.937 2.591 . 0 0 "[ . 1 . 2]" 1
280 1 20 LEU H 1 20 LEU QB . . 2.870 2.147 2.127 2.164 . 0 0 "[ . 1 . 2]" 1
281 1 19 CYS HA 1 20 LEU H . . 3.350 2.502 2.337 2.666 . 0 0 "[ . 1 . 2]" 1
282 1 6 GLN H 1 15 HIS HB2 . . 4.620 4.225 3.009 4.668 0.048 5 0 "[ . 1 . 2]" 1
283 1 6 GLN H 1 6 GLN QB . . 3.370 2.420 2.191 2.616 . 0 0 "[ . 1 . 2]" 1
284 1 5 HIS QB 1 6 GLN H . . 3.980 3.269 2.994 3.709 . 0 0 "[ . 1 . 2]" 1
285 1 6 GLN H 1 17 SER HB3 . . 5.110 4.587 3.651 5.181 0.071 5 0 "[ . 1 . 2]" 1
286 1 6 GLN H 1 16 GLY QA . . 4.000 4.010 3.638 4.059 0.059 19 0 "[ . 1 . 2]" 1
287 1 6 GLN H 1 15 HIS HB3 . . 3.880 3.029 2.409 3.819 . 0 0 "[ . 1 . 2]" 1
288 1 6 GLN H 1 15 HIS H . . 4.640 4.115 3.421 4.542 . 0 0 "[ . 1 . 2]" 1
289 1 6 GLN H 1 17 SER HB2 . . 4.520 4.022 2.871 5.137 0.617 4 2 "[ +. 1 . - 2]" 1
290 1 31 THR HA 1 32 ARG H . . 3.300 2.331 2.142 2.620 . 0 0 "[ . 1 . 2]" 1
291 1 32 ARG H 1 32 ARG HB3 . . 3.670 3.030 2.393 3.686 0.016 9 0 "[ . 1 . 2]" 1
292 1 32 ARG H 1 32 ARG HB2 . . 3.790 2.893 2.151 3.793 0.003 11 0 "[ . 1 . 2]" 1
293 1 32 ARG H 1 32 ARG QD . . 5.230 4.137 1.931 5.222 . 0 0 "[ . 1 . 2]" 1
294 1 31 THR HB 1 32 ARG H . . 3.970 3.051 1.935 4.018 0.048 10 0 "[ . 1 . 2]" 1
295 1 32 ARG H 1 32 ARG HG3 . . 4.250 3.703 2.166 4.494 0.244 18 0 "[ . 1 . 2]" 1
296 1 32 ARG H 1 32 ARG HG2 . . 4.350 3.736 1.966 4.623 0.273 7 0 "[ . 1 . 2]" 1
297 1 37 THR H 1 37 THR MG . . 3.440 2.630 1.907 3.752 0.312 15 0 "[ . 1 . 2]" 1
298 1 36 ASN H 1 37 THR H . . 3.490 2.613 2.356 2.963 . 0 0 "[ . 1 . 2]" 1
299 1 36 ASN QB 1 37 THR H . . 3.600 3.331 1.957 3.719 0.119 15 0 "[ . 1 . 2]" 1
300 1 35 SER HB3 1 37 THR H . . 4.990 3.725 2.348 5.295 0.305 15 0 "[ . 1 . 2]" 1
301 1 45 LYS HA 1 46 MET H . . 3.050 2.241 2.143 2.343 . 0 0 "[ . 1 . 2]" 1
302 1 46 MET H 1 74 ASN HD21 . . 4.170 3.937 3.321 4.212 0.042 4 0 "[ . 1 . 2]" 1
303 1 28 THR HA 1 46 MET H . . 4.230 3.834 3.376 4.146 . 0 0 "[ . 1 . 2]" 1
304 1 27 VAL H 1 46 MET H . . 3.840 3.122 2.769 3.657 . 0 0 "[ . 1 . 2]" 1
305 1 45 LYS HG3 1 46 MET H . . 4.860 4.528 3.796 5.558 0.698 7 2 "[ . + 1 . - 2]" 1
306 1 27 VAL MG2 1 46 MET H . . 4.480 4.563 4.486 4.673 0.193 5 0 "[ . 1 . 2]" 1
307 1 45 LYS QB 1 46 MET H . . 4.270 2.855 2.561 3.417 . 0 0 "[ . 1 . 2]" 1
308 1 46 MET H 1 74 ASN HD22 . . 4.370 3.671 3.210 4.029 . 0 0 "[ . 1 . 2]" 1
309 1 38 GLU H 1 38 GLU QG . . 3.620 3.124 1.916 3.925 0.305 13 0 "[ . 1 . 2]" 1
310 1 37 THR MG 1 38 GLU H . . 4.480 3.366 1.879 4.347 . 0 0 "[ . 1 . 2]" 1
311 1 38 GLU H 1 38 GLU HB3 . . 3.410 3.434 2.490 4.009 0.599 11 1 "[ . 1+ . 2]" 1
312 1 37 THR HA 1 38 GLU H . . 3.380 2.830 2.145 3.515 0.135 19 0 "[ . 1 . 2]" 1
313 1 38 GLU H 1 38 GLU HB2 . . 3.830 3.018 2.277 3.992 0.162 20 0 "[ . 1 . 2]" 1
314 1 49 ILE H 1 49 ILE QG . . 3.880 2.170 2.001 2.884 . 0 0 "[ . 1 . 2]" 1
315 1 49 ILE H 1 49 ILE HB . . 3.670 2.702 2.601 2.763 . 0 0 "[ . 1 . 2]" 1
316 1 48 HIS QB 1 49 ILE H . . 5.130 2.938 2.824 3.088 . 0 0 "[ . 1 . 2]" 1
317 1 49 ILE H 1 49 ILE MG . . 4.240 3.809 3.784 3.818 . 0 0 "[ . 1 . 2]" 1
318 1 49 ILE H 1 49 ILE MD . . 4.490 3.398 1.892 3.739 . 0 0 "[ . 1 . 2]" 1
319 1 67 CYS HA 1 68 CYS H . . 3.360 2.290 2.144 2.441 . 0 0 "[ . 1 . 2]" 1
320 1 67 CYS HB2 1 68 CYS H . . 4.370 3.726 3.324 4.384 0.014 18 0 "[ . 1 . 2]" 1
321 1 67 CYS HB3 1 68 CYS H . . 4.520 2.865 2.428 3.732 . 0 0 "[ . 1 . 2]" 1
322 1 10 PHE H 1 10 PHE QD . . 4.460 3.498 2.809 4.202 . 0 0 "[ . 1 . 2]" 1
323 1 9 GLY QA 1 10 PHE H . . 3.500 2.162 2.110 2.433 . 0 0 "[ . 1 . 2]" 1
324 1 10 PHE H 1 10 PHE QB . . 3.710 3.076 2.620 3.459 . 0 0 "[ . 1 . 2]" 1
325 1 14 SER HB3 1 15 HIS H . . 4.520 3.938 3.530 4.340 . 0 0 "[ . 1 . 2]" 1
326 1 5 HIS HE1 1 15 HIS H . . 4.210 3.424 2.959 4.051 . 0 0 "[ . 1 . 2]" 1
327 1 5 HIS QB 1 15 HIS H . . 4.590 2.998 2.162 3.547 . 0 0 "[ . 1 . 2]" 1
328 1 14 SER HB2 1 15 HIS H . . 4.230 2.844 2.473 3.282 . 0 0 "[ . 1 . 2]" 1
329 1 73 CYS H 1 74 ASN H . . 3.260 2.839 2.795 2.864 . 0 0 "[ . 1 . 2]" 1
330 1 73 CYS H 1 73 CYS HB2 . . 3.560 3.625 3.612 3.631 0.071 8 0 "[ . 1 . 2]" 1
331 1 72 LEU HB3 1 73 CYS H . . 4.670 4.437 4.403 4.463 . 0 0 "[ . 1 . 2]" 1
332 1 70 THR H 1 73 CYS H . . 4.530 4.599 4.496 4.651 0.121 12 0 "[ . 1 . 2]" 1
333 1 72 LEU H 1 73 CYS H . . 3.430 2.825 2.752 2.865 . 0 0 "[ . 1 . 2]" 1
334 1 71 SER HA 1 73 CYS H . . 4.020 3.692 3.591 4.030 0.010 16 0 "[ . 1 . 2]" 1
335 1 72 LEU QD 1 73 CYS H . . 4.620 4.414 4.377 4.441 . 0 0 "[ . 1 . 2]" 1
336 1 73 CYS H 1 73 CYS HB3 . . 3.270 2.543 2.448 2.591 . 0 0 "[ . 1 . 2]" 1
337 1 72 LEU HB2 1 73 CYS H . . 5.150 4.186 4.143 4.304 . 0 0 "[ . 1 . 2]" 1
338 1 26 CYS QB 1 73 CYS H . . 4.860 3.188 2.765 3.385 . 0 0 "[ . 1 . 2]" 1
339 1 46 MET QB 1 47 CYS H . . 3.230 2.182 1.906 3.404 0.174 7 0 "[ . 1 . 2]" 1
340 1 46 MET HA 1 47 CYS H . . 3.100 2.676 2.280 2.814 . 0 0 "[ . 1 . 2]" 1
341 1 6 GLN QG 1 47 CYS H . . 4.060 3.632 2.947 3.955 . 0 0 "[ . 1 . 2]" 1
342 1 47 CYS H 1 47 CYS HB2 . . 3.410 2.901 2.766 3.039 . 0 0 "[ . 1 . 2]" 1
343 1 46 MET ME 1 47 CYS H . . 4.550 4.712 4.636 4.797 0.247 18 0 "[ . 1 . 2]" 1
344 1 47 CYS H 1 47 CYS HB3 . . 3.810 3.821 3.655 3.890 0.080 20 0 "[ . 1 . 2]" 1
345 1 39 ASP HB2 1 40 LEU H . . 4.110 3.536 2.146 4.369 0.259 18 0 "[ . 1 . 2]" 1
346 1 40 LEU H 1 40 LEU QB . . 3.020 2.963 2.382 3.382 0.362 6 0 "[ . 1 . 2]" 1
347 1 39 ASP HB3 1 40 LEU H . . 4.250 3.413 2.007 4.366 0.116 20 0 "[ . 1 . 2]" 1
348 1 5 HIS QB 1 74 ASN HD22 . . 5.310 3.548 3.197 4.294 . 0 0 "[ . 1 . 2]" 1
349 1 27 VAL H 1 74 ASN HD22 . . 6.000 3.186 3.007 3.641 . 0 0 "[ . 1 . 2]" 1
350 1 45 LYS QB 1 74 ASN HD22 . . 4.750 3.113 2.886 3.359 . 0 0 "[ . 1 . 2]" 1
351 1 74 ASN H 1 75 HIS H . . 3.570 2.167 2.046 2.337 . 0 0 "[ . 1 . 2]" 1
352 1 74 ASN QB 1 75 HIS H . . 2.710 3.271 3.030 3.495 0.785 4 12 "[* *+.*** * * ** -* 2]" 1
353 1 5 HIS HD2 1 75 HIS H . . 3.860 3.207 2.681 3.877 0.017 15 0 "[ . 1 . 2]" 1
354 1 75 HIS H 1 75 HIS HD2 . . 3.380 2.625 1.964 3.490 0.110 11 0 "[ . 1 . 2]" 1
355 1 73 CYS HA 1 75 HIS H . . 4.590 3.470 3.217 3.644 . 0 0 "[ . 1 . 2]" 1
356 1 21 ARG H 1 22 ASP H . . 3.690 2.805 2.753 2.897 . 0 0 "[ . 1 . 2]" 1
357 1 20 LEU MD2 1 22 ASP H . . 4.780 4.460 4.357 4.608 . 0 0 "[ . 1 . 2]" 1
358 1 22 ASP H 1 22 ASP HB2 . . 3.580 2.991 2.181 3.615 0.035 20 0 "[ . 1 . 2]" 1
359 1 22 ASP H 1 22 ASP HB3 . . 3.420 3.151 2.321 3.613 0.193 17 0 "[ . 1 . 2]" 1
360 1 22 ASP H 1 49 ILE MD . . 4.770 4.787 4.655 4.885 0.115 10 0 "[ . 1 . 2]" 1
361 1 21 ARG HA 1 22 ASP H . . 3.560 3.506 3.482 3.550 . 0 0 "[ . 1 . 2]" 1
362 1 54 ILE H 1 55 PRO QD . . 3.630 3.107 2.634 3.911 0.281 7 0 "[ . 1 . 2]" 1
363 1 53 ASP HB2 1 54 ILE H . . 4.230 3.509 2.230 4.356 0.126 19 0 "[ . 1 . 2]" 1
364 1 54 ILE H 1 65 ILE MD . . 4.560 3.911 2.122 4.603 0.043 20 0 "[ . 1 . 2]" 1
365 1 54 ILE H 1 54 ILE HG13 . . 3.680 2.979 1.943 4.235 0.555 9 3 "[ -. +1* . 2]" 1
366 1 54 ILE H 1 54 ILE MD . . 4.490 3.826 2.668 4.263 . 0 0 "[ . 1 . 2]" 1
367 1 54 ILE H 1 54 ILE MG . . 4.130 3.918 3.775 4.000 . 0 0 "[ . 1 . 2]" 1
368 1 53 ASP HB3 1 54 ILE H . . 3.690 3.721 2.410 4.501 0.811 10 7 "[ ** *- + **. 2]" 1
369 1 54 ILE H 1 54 ILE HB . . 3.370 3.027 2.648 3.557 0.187 16 0 "[ . 1 . 2]" 1
370 1 54 ILE H 1 54 ILE HG12 . . 4.150 3.422 1.968 4.240 0.090 6 0 "[ . 1 . 2]" 1
371 1 29 THR H 1 45 LYS HA . . 4.390 3.327 2.849 3.922 . 0 0 "[ . 1 . 2]" 1
372 1 29 THR H 1 29 THR HB . . 4.200 3.798 3.667 3.955 . 0 0 "[ . 1 . 2]" 1
373 1 29 THR H 1 44 THR H . . 3.720 3.680 3.141 3.868 0.148 16 0 "[ . 1 . 2]" 1
374 1 28 THR HA 1 29 THR H . . 3.090 2.174 2.140 2.243 . 0 0 "[ . 1 . 2]" 1
375 1 29 THR H 1 43 VAL MG1 . . 4.100 3.771 3.362 4.174 0.074 9 0 "[ . 1 . 2]" 1
376 1 29 THR H 1 29 THR MG . . 3.960 2.660 2.243 2.948 . 0 0 "[ . 1 . 2]" 1
377 1 28 THR MG 1 29 THR H . . 3.600 2.804 2.157 3.470 . 0 0 "[ . 1 . 2]" 1
378 1 6 GLN HE21 1 17 SER HB3 . . 4.880 4.037 3.088 4.986 0.106 8 0 "[ . 1 . 2]" 1
379 1 6 GLN HE21 1 19 CYS HA . . 4.820 3.935 3.233 4.873 0.053 2 0 "[ . 1 . 2]" 1
380 1 6 GLN HE21 1 74 ASN HD22 . . 6.000 6.014 5.493 6.134 0.134 9 0 "[ . 1 . 2]" 1
381 1 6 GLN HE21 1 17 SER HB2 . . 4.890 3.934 2.137 4.982 0.092 11 0 "[ . 1 . 2]" 1
382 1 4 CYS H 1 4 CYS HB2 . . 3.940 2.892 2.843 2.956 . 0 0 "[ . 1 . 2]" 1
383 1 3 TRP QB 1 4 CYS H . . 3.490 3.033 2.947 3.135 . 0 0 "[ . 1 . 2]" 1
384 1 4 CYS H 1 18 ARG HA . . 3.980 3.740 3.171 4.026 0.046 19 0 "[ . 1 . 2]" 1
385 1 4 CYS H 1 6 GLN HE22 . . 4.510 3.609 2.181 4.392 . 0 0 "[ . 1 . 2]" 1
386 1 4 CYS H 1 19 CYS H . . 4.350 3.973 3.586 4.373 0.023 14 0 "[ . 1 . 2]" 1
387 1 4 CYS H 1 72 LEU QD . . 4.030 3.109 2.845 3.235 . 0 0 "[ . 1 . 2]" 1
388 1 4 CYS H 1 4 CYS HB3 . . 4.200 3.915 3.894 3.934 . 0 0 "[ . 1 . 2]" 1
389 1 4 CYS H 1 16 GLY QA . . 4.620 4.196 3.919 4.501 . 0 0 "[ . 1 . 2]" 1
390 1 3 TRP HE3 1 4 CYS H . . 5.180 4.466 4.218 4.718 . 0 0 "[ . 1 . 2]" 1
391 1 4 CYS H 1 6 GLN HE21 . . 3.960 3.530 3.059 4.040 0.080 8 0 "[ . 1 . 2]" 1
392 1 39 ASP H 1 40 LEU QD . . 4.970 4.102 3.160 4.763 . 0 0 "[ . 1 . 2]" 1
393 1 39 ASP H 1 39 ASP HB2 . . 3.670 2.824 2.195 3.658 . 0 0 "[ . 1 . 2]" 1
394 1 38 GLU QG 1 39 ASP H . . 4.300 3.680 1.913 4.539 0.239 14 0 "[ . 1 . 2]" 1
395 1 38 GLU HA 1 39 ASP H . . 3.060 2.567 2.142 3.551 0.491 18 0 "[ . 1 . 2]" 1
396 1 39 ASP H 1 40 LEU HG . . 4.630 3.941 3.141 5.013 0.383 14 0 "[ . 1 . 2]" 1
397 1 38 GLU HB3 1 39 ASP H . . 4.240 3.393 1.941 4.508 0.268 20 0 "[ . 1 . 2]" 1
398 1 39 ASP H 1 39 ASP HB3 . . 3.370 3.039 2.358 3.751 0.381 18 0 "[ . 1 . 2]" 1
399 1 39 ASP H 1 40 LEU H . . 2.950 2.395 2.171 2.816 . 0 0 "[ . 1 . 2]" 1
400 1 38 GLU HB2 1 39 ASP H . . 4.000 3.620 2.020 4.512 0.512 6 1 "[ .+ 1 . 2]" 1
401 1 5 HIS H 1 72 LEU HA . . 4.470 2.922 2.461 3.147 . 0 0 "[ . 1 . 2]" 1
402 1 5 HIS H 1 74 ASN H . . 4.700 4.321 3.890 4.737 0.037 6 0 "[ . 1 . 2]" 1
403 1 5 HIS H 1 74 ASN HD21 . . 4.540 2.992 2.224 4.586 0.046 2 0 "[ . 1 . 2]" 1
404 1 5 HIS H 1 5 HIS HD2 . . 4.230 4.036 3.295 4.290 0.060 4 0 "[ . 1 . 2]" 1
405 1 5 HIS H 1 72 LEU QD . . 4.160 2.787 2.506 2.989 . 0 0 "[ . 1 . 2]" 1
406 1 4 CYS HB3 1 5 HIS H . . 3.790 2.072 1.936 2.352 . 0 0 "[ . 1 . 2]" 1
407 1 5 HIS H 1 74 ASN HD22 . . 3.960 2.973 2.549 3.944 . 0 0 "[ . 1 . 2]" 1
408 1 29 THR HB 1 30 ALA H . . 4.010 3.155 2.292 3.829 . 0 0 "[ . 1 . 2]" 1
409 1 29 THR MG 1 30 ALA H . . 4.440 4.061 3.833 4.241 . 0 0 "[ . 1 . 2]" 1
410 1 63 VAL QG 1 64 SER H . . 4.590 2.448 1.847 3.426 . 0 0 "[ . 1 . 2]" 1
411 1 30 ALA MB 1 64 SER H . . 5.570 4.113 2.917 5.642 0.072 18 0 "[ . 1 . 2]" 1
412 1 29 THR MG 1 46 MET ME . . 3.050 2.530 1.953 3.096 0.046 7 0 "[ . 1 . 2]" 1
413 1 44 THR MG 1 46 MET ME . . 3.060 2.610 1.901 3.172 0.112 17 0 "[ . 1 . 2]" 1
414 1 46 MET ME 1 57 LEU QD . . 3.110 2.921 2.021 3.115 0.005 4 0 "[ . 1 . 2]" 1
415 1 27 VAL MG1 1 46 MET ME . . 2.950 2.892 2.145 3.171 0.221 18 0 "[ . 1 . 2]" 1
416 1 39 ASP HA 1 39 ASP HB3 . . 2.980 2.721 2.329 3.026 0.046 12 0 "[ . 1 . 2]" 1
417 1 30 ALA HA 1 43 VAL HA . . 3.850 2.296 1.978 2.599 . 0 0 "[ . 1 . 2]" 1
418 1 43 VAL HA 1 43 VAL MG1 . . 3.630 2.352 2.183 2.495 . 0 0 "[ . 1 . 2]" 1
419 1 51 CYS HA 1 52 PRO HD2 . . 3.990 2.003 1.917 2.069 . 0 0 "[ . 1 . 2]" 1
420 1 27 VAL MG2 1 52 PRO HD2 . . 4.120 2.401 1.871 3.227 . 0 0 "[ . 1 . 2]" 1
421 1 54 ILE MG 1 55 PRO HA . . 4.400 4.407 4.279 4.504 0.104 8 0 "[ . 1 . 2]" 1
422 1 2 ILE HB 1 2 ILE MD . . 3.750 2.550 2.457 3.166 . 0 0 "[ . 1 . 2]" 1
423 1 2 ILE MD 1 69 GLN HA . . 3.850 3.883 3.476 3.976 0.126 6 0 "[ . 1 . 2]" 1
424 1 29 THR MG 1 65 ILE MG . . 3.460 2.567 1.910 3.372 . 0 0 "[ . 1 . 2]" 1
425 1 70 THR HA 1 70 THR MG . . 3.570 2.081 1.968 2.193 . 0 0 "[ . 1 . 2]" 1
426 1 37 THR HA 1 37 THR MG . . 3.440 2.672 2.034 3.206 . 0 0 "[ . 1 . 2]" 1
427 1 28 THR HB 1 66 ALA MB . . 3.710 2.253 1.894 2.838 . 0 0 "[ . 1 . 2]" 1
428 1 29 THR HA 1 65 ILE HA . . 3.680 2.626 2.254 3.091 . 0 0 "[ . 1 . 2]" 1
429 1 27 VAL MG2 1 48 HIS QB . . 3.890 2.339 1.839 2.882 . 0 0 "[ . 1 . 2]" 1
430 1 27 VAL MG2 1 52 PRO HD3 . . 4.000 3.456 1.977 4.157 0.157 5 0 "[ . 1 . 2]" 1
431 1 10 PHE QB 1 40 LEU QD . . 4.660 3.361 1.788 4.631 . 0 0 "[ . 1 . 2]" 1
432 1 54 ILE MG 1 55 PRO QD . . 3.820 3.324 2.677 3.552 . 0 0 "[ . 1 . 2]" 1
433 1 60 GLY HA2 1 61 PRO QD . . 3.470 3.129 2.459 3.467 . 0 0 "[ . 1 . 2]" 1
434 1 10 PHE HA 1 42 LEU HA . . 3.980 3.887 3.113 4.178 0.198 17 0 "[ . 1 . 2]" 1
435 1 22 ASP HB2 1 49 ILE MD . . 3.990 2.630 1.902 4.081 0.091 7 0 "[ . 1 . 2]" 1
436 1 22 ASP HB3 1 49 ILE MD . . 3.920 2.704 1.889 3.858 . 0 0 "[ . 1 . 2]" 1
437 1 5 HIS HA 1 16 GLY QA . . 3.350 2.681 2.350 2.985 . 0 0 "[ . 1 . 2]" 1
438 1 8 THR HA 1 44 THR HA . . 3.860 3.352 2.678 3.927 0.067 13 0 "[ . 1 . 2]" 1
439 1 73 CYS HA 1 73 CYS HB3 . . 2.760 2.530 2.500 2.578 . 0 0 "[ . 1 . 2]" 1
440 1 40 LEU QD 1 41 PRO HB3 . . 5.990 5.420 5.025 6.073 0.083 14 0 "[ . 1 . 2]" 1
441 1 40 LEU QD 1 41 PRO HD2 . . 3.900 3.083 2.232 3.389 . 0 0 "[ . 1 . 2]" 1
442 1 4 CYS HA 1 72 LEU HA . . 4.460 2.120 2.019 2.306 . 0 0 "[ . 1 . 2]" 1
443 1 44 THR HA 1 44 THR MG . . 3.560 2.349 2.143 2.490 . 0 0 "[ . 1 . 2]" 1
444 1 30 ALA MB 1 43 VAL HA . . 4.390 3.344 1.944 3.798 . 0 0 "[ . 1 . 2]" 1
445 1 30 ALA MB 1 64 SER QB . . 3.740 2.810 1.953 3.685 . 0 0 "[ . 1 . 2]" 1
446 1 53 ASP HB3 1 55 PRO QD . . 4.320 3.630 2.586 4.572 0.252 8 0 "[ . 1 . 2]" 1
447 1 1 MET ME 1 21 ARG HA . . 4.220 3.682 2.948 4.263 0.043 15 0 "[ . 1 . 2]" 1
448 1 51 CYS HA 1 52 PRO HD3 . . 3.850 2.784 2.556 2.902 . 0 0 "[ . 1 . 2]" 1
449 1 72 LEU HA 1 72 LEU QD . . 3.550 2.116 2.038 2.176 . 0 0 "[ . 1 . 2]" 1
450 1 43 VAL HA 1 43 VAL MG2 . . 3.600 2.345 2.140 2.530 . 0 0 "[ . 1 . 2]" 1
451 1 30 ALA MB 1 43 VAL MG2 . . 3.350 2.532 1.827 3.366 0.016 15 0 "[ . 1 . 2]" 1
452 1 12 GLY QA 1 43 VAL MG2 . . 3.840 2.932 2.018 3.727 . 0 0 "[ . 1 . 2]" 1
453 1 11 GLY HA2 1 43 VAL MG2 . . 4.470 3.878 3.169 4.517 0.047 6 0 "[ . 1 . 2]" 1
454 1 11 GLY HA3 1 40 LEU QD . . 4.340 2.816 1.839 4.109 . 0 0 "[ . 1 . 2]" 1
455 1 42 LEU HA 1 42 LEU MD2 . . 3.540 2.165 1.884 2.976 . 0 0 "[ . 1 . 2]" 1
456 1 10 PHE HZ 1 42 LEU MD2 . . 4.400 4.415 3.998 4.642 0.242 6 0 "[ . 1 . 2]" 1
457 1 10 PHE QE 1 42 LEU MD2 . . 4.710 3.702 2.570 4.327 . 0 0 "[ . 1 . 2]" 1
458 1 20 LEU HA 1 20 LEU MD2 . . 4.700 3.793 3.789 3.795 . 0 0 "[ . 1 . 2]" 1
459 1 24 THR HA 1 24 THR MG . . 3.470 2.280 1.951 3.186 . 0 0 "[ . 1 . 2]" 1
460 1 28 THR HA 1 45 LYS HA . . 4.290 2.669 2.329 3.098 . 0 0 "[ . 1 . 2]" 1
461 1 8 THR MG 1 42 LEU MD1 . . 4.030 3.574 2.766 4.096 0.066 15 0 "[ . 1 . 2]" 1
462 1 8 THR MG 1 42 LEU MD2 . . 3.540 3.042 2.226 3.621 0.081 17 0 "[ . 1 . 2]" 1
463 1 31 THR MG 1 63 VAL QG . . 3.340 2.566 1.665 3.369 0.029 9 0 "[ . 1 . 2]" 1
464 1 11 GLY HA2 1 40 LEU QD . . 4.350 2.965 1.769 4.140 . 0 0 "[ . 1 . 2]" 1
465 1 16 GLY QA 1 72 LEU QD . . 3.580 2.047 1.750 2.424 . 0 0 "[ . 1 . 2]" 1
466 1 4 CYS HA 1 72 LEU QD . . 3.860 2.086 2.033 2.209 . 0 0 "[ . 1 . 2]" 1
467 1 3 TRP QB 1 72 LEU QD . . 3.690 2.707 2.562 2.808 . 0 0 "[ . 1 . 2]" 1
468 1 27 VAL MG1 1 46 MET QG . . 4.610 3.649 3.130 4.505 . 0 0 "[ . 1 . 2]" 1
469 1 29 THR HB 1 63 VAL QG . . 4.050 3.527 2.393 4.112 0.062 20 0 "[ . 1 . 2]" 1
470 1 3 TRP HA 1 18 ARG HA . . 3.780 2.626 2.047 2.957 . 0 0 "[ . 1 . 2]" 1
471 1 12 GLY QA 1 43 VAL MG1 . . 4.100 2.816 2.049 4.036 . 0 0 "[ . 1 . 2]" 1
472 1 20 LEU HA 1 20 LEU MD1 . . 3.270 1.932 1.925 1.937 . 0 0 "[ . 1 . 2]" 1
473 1 48 HIS HA 1 49 ILE H . . 3.290 2.488 2.401 2.544 . 0 0 "[ . 1 . 2]" 1
474 1 27 VAL HA 1 67 CYS HA . . 4.260 2.593 2.216 3.248 . 0 0 "[ . 1 . 2]" 1
475 1 60 GLY HA3 1 61 PRO QD . . 3.530 2.090 1.911 2.272 . 0 0 "[ . 1 . 2]" 1
476 1 63 VAL QG 1 64 SER HA . . 3.680 3.606 3.400 3.714 0.034 19 0 "[ . 1 . 2]" 1
477 1 6 GLN QG 1 46 MET HA . . 3.910 2.307 1.913 3.118 . 0 0 "[ . 1 . 2]" 1
478 1 40 LEU HA 1 41 PRO HD2 . . 3.260 2.429 2.266 2.514 . 0 0 "[ . 1 . 2]" 1
479 1 40 LEU HA 1 41 PRO HD3 . . 3.510 2.314 2.262 2.351 . 0 0 "[ . 1 . 2]" 1
480 1 3 TRP HA 1 4 CYS H . . 2.490 2.182 2.162 2.201 . 0 0 "[ . 1 . 2]" 1
481 1 4 CYS HB2 1 5 HIS H . . 2.860 3.097 2.917 3.505 0.645 13 2 "[ . 1 + .- 2]" 1
482 1 4 CYS HA 1 5 HIS H . . 2.900 2.624 2.445 2.711 . 0 0 "[ . 1 . 2]" 1
483 1 6 GLN HA 1 7 CYS H . . 2.560 2.782 2.398 2.981 0.421 8 0 "[ . 1 . 2]" 1
484 1 13 CYS H 1 13 CYS HB3 . . 2.830 2.574 2.290 2.945 0.115 18 0 "[ . 1 . 2]" 1
485 1 20 LEU MD1 1 21 ARG H . . 3.500 3.694 3.688 3.711 0.211 5 0 "[ . 1 . 2]" 1
486 1 20 LEU HG 1 23 SER H . . 3.870 4.906 4.612 5.360 1.490 16 20 [************-**+****] 1
487 1 27 VAL HA 1 28 THR H . . 2.550 2.225 2.142 2.334 . 0 0 "[ . 1 . 2]" 1
488 1 29 THR HA 1 30 ALA H . . 2.730 2.242 2.141 2.540 . 0 0 "[ . 1 . 2]" 1
489 1 30 ALA MB 1 31 THR H . . 2.870 3.204 2.017 3.600 0.730 6 8 "[** *.+*- 1 . * *2]" 1
490 1 34 LEU H 1 34 LEU QB . . 2.870 2.328 2.094 2.934 0.064 18 0 "[ . 1 . 2]" 1
491 1 37 THR H 1 37 THR HA . . 2.780 2.763 2.278 2.941 0.161 19 0 "[ . 1 . 2]" 1
492 1 47 CYS HB2 1 48 HIS H . . 3.130 3.439 3.127 3.685 0.555 13 1 "[ . 1 + . 2]" 1
493 1 56 SER HA 1 57 LEU H . . 2.880 3.417 3.336 3.516 0.636 18 15 "[-******* 1** ***+*2]" 1
494 1 64 SER HA 1 65 ILE H . . 2.650 2.180 2.138 2.302 . 0 0 "[ . 1 . 2]" 1
495 1 65 ILE H 1 65 ILE MG . . 3.630 3.889 3.806 3.962 0.332 8 0 "[ . 1 . 2]" 1
496 1 69 GLN HA 1 70 THR H . . 2.810 2.741 2.684 2.850 0.040 11 0 "[ . 1 . 2]" 1
497 1 70 THR HA 1 71 SER H . . 2.470 2.189 2.177 2.209 . 0 0 "[ . 1 . 2]" 1
498 1 2 ILE MG 1 71 SER H . . 4.360 4.314 3.911 4.591 0.231 18 0 "[ . 1 . 2]" 1
499 1 5 HIS ND1 1 15 HIS H . . 1.800 2.392 2.377 2.403 0.603 9 20 [********+*****-*****] 1
500 1 5 HIS ND1 1 15 HIS N . . 2.700 3.266 3.105 3.334 0.634 11 18 "[** *******+ ******-*]" 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 15
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 361.337
_Distance_constraint_stats_list.Viol_max 0.418
_Distance_constraint_stats_list.Viol_rms 0.0766
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0602
_Distance_constraint_stats_list.Viol_average_violations_only 0.1069
_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 5.069 0.418 18 0 "[ . 1 . 2]"
1 7 CYS 4.625 0.299 19 0 "[ . 1 . 2]"
1 13 CYS 4.625 0.299 19 0 "[ . 1 . 2]"
1 19 CYS 3.847 0.172 4 0 "[ . 1 . 2]"
1 26 CYS 5.069 0.418 18 0 "[ . 1 . 2]"
1 47 CYS 3.847 0.172 4 0 "[ . 1 . 2]"
1 51 CYS 3.107 0.204 18 0 "[ . 1 . 2]"
1 67 CYS 3.107 0.204 18 0 "[ . 1 . 2]"
1 68 CYS 1.418 0.181 10 0 "[ . 1 . 2]"
1 73 CYS 1.418 0.181 10 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 26 CYS SG . . 2.000 1.866 1.720 1.921 . 0 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 26 CYS CB . . 3.000 3.221 3.154 3.418 0.418 18 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 26 CYS SG . . 3.000 3.014 2.884 3.148 0.148 6 0 "[ . 1 . 2]" 2
4 1 7 CYS SG 1 13 CYS SG . . 2.000 1.917 1.819 2.009 0.009 7 0 "[ . 1 . 2]" 2
5 1 7 CYS SG 1 13 CYS CB . . 3.000 3.082 2.936 3.196 0.196 3 0 "[ . 1 . 2]" 2
6 1 7 CYS CB 1 13 CYS SG . . 3.000 3.139 2.973 3.299 0.299 19 0 "[ . 1 . 2]" 2
7 1 19 CYS SG 1 47 CYS SG . . 2.000 2.054 1.915 2.126 0.126 9 0 "[ . 1 . 2]" 2
8 1 19 CYS SG 1 47 CYS CB . . 3.000 3.046 2.987 3.119 0.119 7 0 "[ . 1 . 2]" 2
9 1 19 CYS CB 1 47 CYS SG . . 3.000 3.075 2.951 3.172 0.172 4 0 "[ . 1 . 2]" 2
10 1 51 CYS SG 1 67 CYS SG . . 2.000 2.036 1.862 2.132 0.132 1 0 "[ . 1 . 2]" 2
11 1 51 CYS SG 1 67 CYS CB . . 3.000 3.062 2.965 3.168 0.168 10 0 "[ . 1 . 2]" 2
12 1 51 CYS CB 1 67 CYS SG . . 3.000 3.025 2.965 3.204 0.204 18 0 "[ . 1 . 2]" 2
13 1 68 CYS SG 1 73 CYS SG . . 2.000 1.918 1.873 1.957 . 0 0 "[ . 1 . 2]" 2
14 1 68 CYS SG 1 73 CYS CB . . 3.000 3.000 2.958 3.181 0.181 10 0 "[ . 1 . 2]" 2
15 1 68 CYS CB 1 73 CYS SG . . 3.000 3.047 2.976 3.143 0.143 16 0 "[ . 1 . 2]" 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 34
_Distance_constraint_stats_list.Viol_count 643
_Distance_constraint_stats_list.Viol_total 4643.396
_Distance_constraint_stats_list.Viol_max 0.748
_Distance_constraint_stats_list.Viol_rms 0.2049
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3414
_Distance_constraint_stats_list.Viol_average_violations_only 0.3611
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 20.553 0.608 9 18 "[* ******+*** *****-*]"
1 3 TRP 4.339 0.268 8 0 "[ . 1 . 2]"
1 4 CYS 16.416 0.561 12 3 "[ * . 1 +* . 2]"
1 6 GLN 17.468 0.560 20 5 "[ * * 1 * * +]"
1 7 CYS 21.903 0.683 17 17 "[*** * ****-* ***+***]"
1 15 HIS 17.468 0.560 20 5 "[ * * 1 * * +]"
1 17 SER 16.416 0.561 12 3 "[ * . 1 +* . 2]"
1 19 CYS 20.553 0.608 9 18 "[* ******+*** *****-*]"
1 25 HIS 30.205 0.668 18 20 [*****************+**]
1 26 CYS 44.610 0.748 18 20 [***********-*****+**]
1 27 VAL 20.691 0.612 10 8 "[ *- . **+ * . ** 2]"
1 28 THR 6.280 0.518 14 1 "[ . 1 +. 2]"
1 29 THR 28.081 0.592 17 10 "[ * - ***1 *. +***]"
1 31 THR 21.623 0.629 16 10 "[ **-*** * .+* *2]"
1 42 LEU 21.623 0.629 16 10 "[ **-*** * .+* *2]"
1 44 THR 28.081 0.592 17 10 "[ * - ***1 *. +***]"
1 45 LYS 21.903 0.683 17 17 "[*** * ****-* ***+***]"
1 46 MET 20.691 0.612 10 8 "[ *- . **+ * . ** 2]"
1 48 HIS 30.205 0.668 18 20 [*****************+**]
1 66 ALA 6.280 0.518 14 1 "[ . 1 +. 2]"
1 68 CYS 44.610 0.748 18 20 [***********-*****+**]
1 72 LEU 4.339 0.268 8 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 O 1 17 SER H . . 1.800 1.813 1.783 1.873 0.073 10 0 "[ . 1 . 2]" 3
2 1 4 CYS O 1 17 SER N . . 2.700 2.751 2.713 2.845 0.145 4 0 "[ . 1 . 2]" 3
3 1 4 CYS H 1 17 SER O . . 1.800 2.158 1.920 2.308 0.508 12 1 "[ . 1 + . 2]" 3
4 1 4 CYS N 1 17 SER O . . 2.700 3.096 2.877 3.261 0.561 12 3 "[ * . 1 +- . 2]" 3
5 1 6 GLN H 1 15 HIS O . . 1.800 2.226 2.002 2.344 0.544 15 4 "[ * * 1 + -]" 3
6 1 6 GLN N 1 15 HIS O . . 2.700 3.147 2.948 3.260 0.560 20 4 "[ . * 1 - * +]" 3
7 1 2 ILE O 1 19 CYS H . . 1.800 2.325 2.214 2.383 0.583 9 16 "[- ******+*** ** * **]" 3
8 1 2 ILE O 1 19 CYS N . . 2.700 3.203 3.065 3.308 0.608 9 12 "[ **. **+* ****-*]" 3
9 1 25 HIS H 1 48 HIS O . . 1.800 2.355 1.906 2.468 0.668 18 19 [********-1*******+**] 3
10 1 25 HIS N 1 48 HIS O . . 2.700 3.037 2.704 3.289 0.589 18 1 "[ . 1 . + 2]" 3
11 1 26 CYS H 1 68 CYS O . . 1.800 2.297 2.174 2.405 0.605 9 11 "[ - ** *+1* *** * *]" 3
12 1 26 CYS N 1 68 CYS O . . 2.700 3.239 3.113 3.302 0.602 14 15 "[***** ***1*-*+* * *]" 3
13 1 27 VAL H 1 46 MET O . . 1.800 1.886 1.775 2.229 0.429 10 0 "[ . 1 . 2]" 3
14 1 27 VAL N 1 46 MET O . . 2.700 2.808 2.648 3.189 0.489 10 0 "[ . 1 . 2]" 3
15 1 29 THR H 1 44 THR O . . 1.800 2.157 1.888 2.353 0.553 8 5 "[ * *+ 1 *. - 2]" 3
16 1 29 THR N 1 44 THR O . . 2.700 3.061 2.700 3.292 0.592 17 6 "[ * - ** 1 *. + 2]" 3
17 1 31 THR H 1 42 LEU O . . 1.800 2.005 1.787 2.345 0.545 7 3 "[ *.-+ 1 . 2]" 3
18 1 31 THR N 1 42 LEU O . . 2.700 2.902 2.718 3.301 0.601 4 3 "[ +.*- 1 . 2]" 3
19 1 31 THR O 1 42 LEU H . . 1.800 2.187 1.806 2.413 0.613 16 7 "[ * - * * .+* *2]" 3
20 1 31 THR O 1 42 LEU N . . 2.700 2.987 2.741 3.329 0.629 16 4 "[ *-. 1 .+* 2]" 3
21 1 29 THR O 1 44 THR H . . 1.800 2.185 1.976 2.346 0.546 18 3 "[ . 1 . +-*]" 3
22 1 29 THR O 1 44 THR N . . 2.700 3.001 2.794 3.229 0.529 9 1 "[ . +1 . 2]" 3
23 1 7 CYS O 1 45 LYS H . . 1.800 2.320 2.038 2.425 0.625 5 16 "[ ** + ****-* *******]" 3
24 1 7 CYS O 1 45 LYS N . . 2.700 3.275 3.017 3.383 0.683 17 17 "[*** * -***** ***+***]" 3
25 1 27 VAL O 1 46 MET H . . 1.800 2.194 1.942 2.354 0.554 10 4 "[ . *+ . *- 2]" 3
26 1 27 VAL O 1 46 MET N . . 2.700 3.139 2.903 3.312 0.612 10 8 "[ *- . **+ * . ** 2]" 3
27 1 25 HIS O 1 48 HIS H . . 1.800 2.094 1.817 2.342 0.542 10 3 "[ . *+ . - 2]" 3
28 1 25 HIS O 1 48 HIS N . . 2.700 3.023 2.768 3.302 0.602 10 3 "[ . *+ . - 2]" 3
29 1 28 THR O 1 66 ALA H . . 1.800 1.976 1.792 2.318 0.518 14 1 "[ . 1 +. 2]" 3
30 1 28 THR O 1 66 ALA N . . 2.700 2.838 2.717 3.016 0.316 13 0 "[ . 1 . 2]" 3
31 1 26 CYS O 1 68 CYS H . . 1.800 2.378 2.344 2.478 0.678 18 20 [************-****+**] 3
32 1 26 CYS O 1 68 CYS N . . 2.700 3.317 3.225 3.448 0.748 18 20 [************-****+**] 3
33 1 3 TRP O 1 72 LEU H . . 1.800 2.016 1.954 2.068 0.268 8 0 "[ . 1 . 2]" 3
34 1 3 TRP O 1 72 LEU N . . 2.700 2.687 2.671 2.716 0.016 8 0 "[ . 1 . 2]" 3
stop_
save_
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