NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611957 |
2nb0   |
25957 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nb0
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 529
_Distance_constraint_stats_list.Viol_count 934
_Distance_constraint_stats_list.Viol_total 2409.402
_Distance_constraint_stats_list.Viol_max 0.909
_Distance_constraint_stats_list.Viol_rms 0.0579
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0114
_Distance_constraint_stats_list.Viol_average_violations_only 0.1290
_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 LYS 4.638 0.764 7 4 "[ . + 1 -* * 2]"
1 3 TYR 5.060 0.505 13 3 "[ . 1 -+ * 2]"
1 4 THR 0.248 0.099 20 0 "[ . 1 . 2]"
1 5 GLY 0.566 0.215 2 0 "[ . 1 . 2]"
1 6 LYS 17.158 0.798 10 7 "[ . * +- **. **2]"
1 7 CYS 4.422 0.781 10 3 "[ . - + * . 2]"
1 8 THR 0.767 0.109 6 0 "[ . 1 . 2]"
1 9 LYS 4.159 0.178 9 0 "[ . 1 . 2]"
1 10 SER 8.654 0.876 12 7 "[* .-* 1 +* . * *]"
1 11 LYS 7.146 0.876 12 7 "[* .-* 1 +* . * *]"
1 12 ASN 5.086 0.661 1 1 "[+ . 1 . 2]"
1 13 GLU 5.524 0.685 15 3 "[ *. - 1 + 2]"
1 14 CYS 0.055 0.035 15 0 "[ . 1 . 2]"
1 15 LYS 1.103 0.217 15 0 "[ . 1 . 2]"
1 16 TYR 1.134 0.308 14 0 "[ . 1 . 2]"
1 17 LYS 0.754 0.308 14 0 "[ . 1 . 2]"
1 18 ASN 3.583 0.909 7 4 "[ . + - *. *2]"
1 19 SER 0.002 0.002 4 0 "[ . 1 . 2]"
1 20 ALA 3.532 0.909 7 4 "[ . + - *. *2]"
1 21 GLY 0.005 0.002 4 0 "[ . 1 . 2]"
1 22 LYS 0.011 0.006 2 0 "[ . 1 . 2]"
1 23 ASP 7.556 0.656 4 2 "[ +. - 1 . 2]"
1 24 THR 4.688 0.656 4 2 "[ +. - 1 . 2]"
1 25 PHE 0.242 0.100 15 0 "[ . 1 . 2]"
1 26 ILE 1.987 0.685 15 3 "[ *. - 1 + 2]"
1 27 LYS 1.543 0.297 20 0 "[ . 1 . 2]"
1 28 CYS 2.102 0.273 15 0 "[ . 1 . 2]"
1 30 LYS 1.547 0.131 15 0 "[ . 1 . 2]"
1 31 PHE 8.666 0.386 14 0 "[ . 1 . 2]"
1 32 ASP 2.126 0.190 11 0 "[ . 1 . 2]"
1 33 ASN 9.028 0.708 12 5 "[ * - ** + . 2]"
1 34 LYS 10.213 0.386 14 0 "[ . 1 . 2]"
1 35 LYS 3.546 0.190 11 0 "[ . 1 . 2]"
1 36 CYS 4.048 0.140 19 0 "[ . 1 . 2]"
1 37 THR 2.573 0.229 20 0 "[ . 1 . 2]"
1 38 LYS 1.387 0.131 14 0 "[ . 1 . 2]"
1 39 ASP 2.180 0.178 9 0 "[ . 1 . 2]"
1 40 ASN 16.811 0.798 10 7 "[ . * +- **. **2]"
1 41 ASN 7.018 0.335 11 0 "[ . 1 . 2]"
1 42 LYS 0.019 0.014 18 0 "[ . 1 . 2]"
1 43 CYS 3.177 0.233 10 0 "[ . 1 . 2]"
1 44 THR 6.133 0.702 20 2 "[ - . 1 . +]"
1 45 VAL 6.053 0.331 10 0 "[ . 1 . 2]"
1 46 ASP 20.563 0.764 7 1 "[ . + 1 . 2]"
1 47 THR 0.321 0.060 2 0 "[ . 1 . 2]"
1 48 TYR 3.835 0.246 12 0 "[ . 1 . 2]"
1 49 ASN 0.048 0.048 15 0 "[ . 1 . 2]"
1 50 ASN 10.297 0.708 12 5 "[ * - ** + . 2]"
1 51 ALA 3.195 0.145 11 0 "[ . 1 . 2]"
1 52 VAL 0.161 0.055 2 0 "[ . 1 . 2]"
1 53 ASP 5.124 0.702 20 2 "[ - . 1 . +]"
1 54 CYS 3.305 0.233 10 0 "[ . 1 . 2]"
1 55 ASP 5.081 0.335 11 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 2 LYS H 1 2 LYS QG . . 4.660 3.586 2.810 4.151 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 2 LYS QZ . . 5.440 4.262 1.840 5.309 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 3 TYR H . . 5.500 2.981 2.556 4.286 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS QB 1 2 LYS QZ . . 4.480 1.974 1.825 2.774 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS QB 1 3 TYR H . . 5.420 2.043 1.864 2.210 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS QB 1 3 TYR HB2 . . 3.390 3.219 2.956 3.895 0.505 13 3 "[ . 1 -+ * 2]" 1
7 1 2 LYS QB 1 46 ASP HB2 . . 5.500 5.325 4.237 6.264 0.764 7 1 "[ . + 1 . 2]" 1
8 1 2 LYS QG 1 46 ASP HB2 . . 5.500 5.405 4.836 5.700 0.200 17 0 "[ . 1 . 2]" 1
9 1 2 LYS QG 1 46 ASP HB3 . . 5.500 4.312 3.699 5.034 . 0 0 "[ . 1 . 2]" 1
10 1 2 LYS QG 1 47 THR H . . 5.060 4.150 3.278 4.946 . 0 0 "[ . 1 . 2]" 1
11 1 2 LYS QZ 1 3 TYR H . . 3.460 3.481 3.305 3.726 0.266 17 0 "[ . 1 . 2]" 1
12 1 2 LYS QZ 1 3 TYR HB2 . . 5.500 3.657 2.164 5.633 0.133 9 0 "[ . 1 . 2]" 1
13 1 3 TYR H 1 3 TYR HB3 . . 3.870 3.268 3.038 3.428 . 0 0 "[ . 1 . 2]" 1
14 1 3 TYR H 1 44 THR HB . . 5.500 4.523 3.481 5.183 . 0 0 "[ . 1 . 2]" 1
15 1 3 TYR H 1 44 THR MG . . 5.500 3.368 2.807 3.736 . 0 0 "[ . 1 . 2]" 1
16 1 3 TYR H 1 45 VAL H . . 3.890 3.285 2.930 3.571 . 0 0 "[ . 1 . 2]" 1
17 1 3 TYR H 1 45 VAL HA . . 5.500 5.501 5.015 5.708 0.208 13 0 "[ . 1 . 2]" 1
18 1 3 TYR H 1 45 VAL QG . . 5.400 2.461 2.036 4.185 . 0 0 "[ . 1 . 2]" 1
19 1 3 TYR HA 1 4 THR H . . 3.100 2.353 2.206 2.381 . 0 0 "[ . 1 . 2]" 1
20 1 3 TYR HB2 1 44 THR MG . . 5.320 5.139 4.963 5.327 0.007 20 0 "[ . 1 . 2]" 1
21 1 3 TYR HB2 1 45 VAL HB . . 4.900 4.398 2.254 4.886 . 0 0 "[ . 1 . 2]" 1
22 1 3 TYR HB2 1 45 VAL QG . . 5.500 2.190 1.965 3.067 . 0 0 "[ . 1 . 2]" 1
23 1 3 TYR HB3 1 4 THR H . . 4.700 3.016 2.811 3.417 . 0 0 "[ . 1 . 2]" 1
24 1 3 TYR HB3 1 44 THR HA . . 5.140 5.191 4.916 5.288 0.148 14 0 "[ . 1 . 2]" 1
25 1 3 TYR HB3 1 45 VAL H . . 4.700 3.899 3.493 4.151 . 0 0 "[ . 1 . 2]" 1
26 1 3 TYR HB3 1 45 VAL QG . . 4.880 2.060 1.877 3.042 . 0 0 "[ . 1 . 2]" 1
27 1 4 THR H 1 4 THR HB . . 3.590 2.916 2.500 3.493 . 0 0 "[ . 1 . 2]" 1
28 1 4 THR H 1 4 THR MG . . 4.760 3.553 1.941 3.833 . 0 0 "[ . 1 . 2]" 1
29 1 4 THR H 1 44 THR MG . . 5.500 4.489 4.172 4.666 . 0 0 "[ . 1 . 2]" 1
30 1 4 THR HA 1 4 THR MG . . 3.730 2.243 1.972 3.188 . 0 0 "[ . 1 . 2]" 1
31 1 4 THR HA 1 5 GLY H . . 2.960 2.147 2.145 2.151 . 0 0 "[ . 1 . 2]" 1
32 1 4 THR HA 1 44 THR HA . . 4.160 3.726 3.158 4.167 0.007 17 0 "[ . 1 . 2]" 1
33 1 4 THR HA 1 44 THR HB . . 5.500 5.323 4.622 5.522 0.022 18 0 "[ . 1 . 2]" 1
34 1 4 THR HA 1 44 THR MG . . 4.280 2.549 1.959 2.982 . 0 0 "[ . 1 . 2]" 1
35 1 4 THR HA 1 45 VAL H . . 5.500 4.601 4.070 5.048 . 0 0 "[ . 1 . 2]" 1
36 1 4 THR HB 1 5 GLY H . . 4.820 4.014 3.478 4.321 . 0 0 "[ . 1 . 2]" 1
37 1 4 THR HB 1 44 THR MG . . 5.500 5.018 3.621 5.366 . 0 0 "[ . 1 . 2]" 1
38 1 4 THR MG 1 5 GLY H . . 4.070 3.076 2.669 4.110 0.040 20 0 "[ . 1 . 2]" 1
39 1 4 THR MG 1 44 THR MG . . 4.260 3.630 3.195 4.359 0.099 20 0 "[ . 1 . 2]" 1
40 1 5 GLY H 1 6 LYS H . . 4.690 4.466 4.426 4.498 . 0 0 "[ . 1 . 2]" 1
41 1 5 GLY H 1 16 TYR HB2 . . 5.500 5.248 4.824 5.528 0.028 17 0 "[ . 1 . 2]" 1
42 1 5 GLY H 1 16 TYR HB3 . . 5.330 4.986 4.136 5.545 0.215 2 0 "[ . 1 . 2]" 1
43 1 5 GLY H 1 44 THR HA . . 4.080 2.572 2.185 3.087 . 0 0 "[ . 1 . 2]" 1
44 1 5 GLY H 1 44 THR MG . . 5.400 2.639 2.421 2.883 . 0 0 "[ . 1 . 2]" 1
45 1 5 GLY HA2 1 6 LYS H . . 3.280 2.447 2.371 2.485 . 0 0 "[ . 1 . 2]" 1
46 1 5 GLY HA2 1 6 LYS HA . . 5.470 4.495 4.476 4.509 . 0 0 "[ . 1 . 2]" 1
47 1 5 GLY HA2 1 15 LYS H . . 5.500 4.896 4.561 5.377 . 0 0 "[ . 1 . 2]" 1
48 1 5 GLY HA2 1 16 TYR HB3 . . 4.280 3.042 2.179 3.995 . 0 0 "[ . 1 . 2]" 1
49 1 5 GLY HA3 1 6 LYS HA . . 5.500 4.355 4.346 4.370 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLY HA3 1 16 TYR HB3 . . 4.340 3.005 2.203 3.895 . 0 0 "[ . 1 . 2]" 1
51 1 5 GLY HA3 1 44 THR HA . . 4.220 3.343 2.881 3.676 . 0 0 "[ . 1 . 2]" 1
52 1 6 LYS H 1 7 CYS H . . 5.440 4.240 4.200 4.278 . 0 0 "[ . 1 . 2]" 1
53 1 6 LYS H 1 15 LYS H . . 4.370 2.962 2.713 3.328 . 0 0 "[ . 1 . 2]" 1
54 1 6 LYS H 1 15 LYS QD . . 4.710 3.915 3.314 4.322 . 0 0 "[ . 1 . 2]" 1
55 1 6 LYS H 1 43 CYS HB2 . . 5.500 5.189 4.935 5.524 0.024 11 0 "[ . 1 . 2]" 1
56 1 6 LYS HA 1 7 CYS H . . 2.990 2.164 2.154 2.175 . 0 0 "[ . 1 . 2]" 1
57 1 6 LYS HA 1 7 CYS HA . . 5.170 4.396 4.394 4.397 . 0 0 "[ . 1 . 2]" 1
58 1 6 LYS HA 1 7 CYS HB3 . . 5.310 4.098 4.087 4.114 . 0 0 "[ . 1 . 2]" 1
59 1 6 LYS HA 1 15 LYS H . . 5.500 4.889 4.684 5.107 . 0 0 "[ . 1 . 2]" 1
60 1 6 LYS HA 1 15 LYS QD . . 5.500 5.320 4.941 5.566 0.066 17 0 "[ . 1 . 2]" 1
61 1 6 LYS HA 1 40 ASN HA . . 5.100 4.444 4.348 4.654 . 0 0 "[ . 1 . 2]" 1
62 1 6 LYS HA 1 40 ASN HD22 . . 4.590 4.719 4.689 4.777 0.187 18 0 "[ . 1 . 2]" 1
63 1 6 LYS HA 1 41 ASN H . . 5.500 5.240 5.087 5.574 0.074 11 0 "[ . 1 . 2]" 1
64 1 6 LYS QB 1 7 CYS H . . 4.460 3.158 3.127 3.244 . 0 0 "[ . 1 . 2]" 1
65 1 6 LYS QB 1 7 CYS HA . . 4.850 4.241 4.144 4.785 . 0 0 "[ . 1 . 2]" 1
66 1 6 LYS QB 1 40 ASN H . . 5.260 3.876 3.766 4.048 . 0 0 "[ . 1 . 2]" 1
67 1 6 LYS QB 1 40 ASN HA . . 3.920 3.538 3.452 3.709 . 0 0 "[ . 1 . 2]" 1
68 1 6 LYS QB 1 40 ASN HB2 . . 5.380 5.352 4.981 5.698 0.318 20 0 "[ . 1 . 2]" 1
69 1 6 LYS QB 1 40 ASN HB3 . . 5.220 5.538 5.304 5.746 0.526 11 1 "[ . 1+ . 2]" 1
70 1 6 LYS HG2 1 7 CYS H . . 5.500 5.013 3.377 5.346 . 0 0 "[ . 1 . 2]" 1
71 1 6 LYS HG2 1 40 ASN HA . . 5.500 5.558 5.191 6.298 0.798 10 6 "[ . * + *-. **2]" 1
72 1 6 LYS HG3 1 7 CYS HA . . 5.500 5.465 5.205 6.281 0.781 10 3 "[ . - + * . 2]" 1
73 1 7 CYS H 1 7 CYS HB3 . . 4.160 2.463 2.429 2.494 . 0 0 "[ . 1 . 2]" 1
74 1 7 CYS H 1 8 THR H . . 5.360 4.454 4.426 4.481 . 0 0 "[ . 1 . 2]" 1
75 1 7 CYS H 1 14 CYS HA . . 5.500 4.207 4.068 4.319 . 0 0 "[ . 1 . 2]" 1
76 1 7 CYS H 1 40 ASN H . . 5.500 5.179 5.010 5.229 . 0 0 "[ . 1 . 2]" 1
77 1 7 CYS H 1 40 ASN HA . . 5.500 5.605 5.456 5.775 0.275 11 0 "[ . 1 . 2]" 1
78 1 7 CYS H 1 43 CYS H . . 5.110 4.432 4.175 4.684 . 0 0 "[ . 1 . 2]" 1
79 1 7 CYS H 1 43 CYS HB2 . . 5.500 2.501 2.398 2.680 . 0 0 "[ . 1 . 2]" 1
80 1 7 CYS HA 1 8 THR H . . 3.050 2.221 2.193 2.275 . 0 0 "[ . 1 . 2]" 1
81 1 7 CYS HA 1 14 CYS H . . 5.420 4.524 4.474 4.575 . 0 0 "[ . 1 . 2]" 1
82 1 7 CYS HA 1 14 CYS HA . . 3.160 1.968 1.891 2.054 . 0 0 "[ . 1 . 2]" 1
83 1 7 CYS HA 1 15 LYS QD . . 4.130 3.310 3.174 3.442 . 0 0 "[ . 1 . 2]" 1
84 1 7 CYS HA 1 43 CYS HB2 . . 5.210 4.776 4.578 5.051 . 0 0 "[ . 1 . 2]" 1
85 1 7 CYS HB2 1 8 THR H . . 3.650 3.425 3.229 3.499 . 0 0 "[ . 1 . 2]" 1
86 1 7 CYS HB2 1 13 GLU H . . 5.500 4.064 3.568 4.327 . 0 0 "[ . 1 . 2]" 1
87 1 7 CYS HB2 1 14 CYS HA . . 4.640 2.212 2.161 2.249 . 0 0 "[ . 1 . 2]" 1
88 1 7 CYS HB2 1 43 CYS HB2 . . 5.380 4.248 3.946 4.648 . 0 0 "[ . 1 . 2]" 1
89 1 7 CYS HB3 1 8 THR H . . 4.420 4.306 4.219 4.361 . 0 0 "[ . 1 . 2]" 1
90 1 7 CYS HB3 1 43 CYS HA . . 5.410 4.280 4.110 4.536 . 0 0 "[ . 1 . 2]" 1
91 1 7 CYS HB3 1 43 CYS HB2 . . 3.730 2.519 2.200 2.899 . 0 0 "[ . 1 . 2]" 1
92 1 8 THR H 1 8 THR HB . . 4.170 2.981 2.852 3.078 . 0 0 "[ . 1 . 2]" 1
93 1 8 THR H 1 8 THR HG1 . . 4.600 4.436 4.380 4.541 . 0 0 "[ . 1 . 2]" 1
94 1 8 THR H 1 10 SER H . . 5.500 5.016 4.957 5.055 . 0 0 "[ . 1 . 2]" 1
95 1 8 THR H 1 12 ASN H . . 5.500 4.560 4.352 4.752 . 0 0 "[ . 1 . 2]" 1
96 1 8 THR H 1 13 GLU H . . 3.900 3.161 2.820 3.317 . 0 0 "[ . 1 . 2]" 1
97 1 8 THR HA 1 39 ASP H . . 4.140 3.704 3.397 3.860 . 0 0 "[ . 1 . 2]" 1
98 1 8 THR HB 1 9 LYS H . . 4.540 4.244 4.211 4.256 . 0 0 "[ . 1 . 2]" 1
99 1 8 THR HB 1 10 SER H . . 5.500 4.240 4.149 4.274 . 0 0 "[ . 1 . 2]" 1
100 1 8 THR HB 1 13 GLU H . . 5.500 5.481 5.189 5.609 0.109 6 0 "[ . 1 . 2]" 1
101 1 8 THR HG1 1 9 LYS H . . 3.370 3.006 2.798 3.363 . 0 0 "[ . 1 . 2]" 1
102 1 8 THR HG1 1 10 SER H . . 4.910 2.473 2.263 2.732 . 0 0 "[ . 1 . 2]" 1
103 1 8 THR HG1 1 10 SER HB2 . . 4.470 3.231 2.731 3.827 . 0 0 "[ . 1 . 2]" 1
104 1 8 THR HG1 1 11 LYS H . . 5.380 4.033 3.848 4.286 . 0 0 "[ . 1 . 2]" 1
105 1 8 THR HG1 1 12 ASN H . . 5.500 5.276 5.032 5.462 . 0 0 "[ . 1 . 2]" 1
106 1 8 THR HG1 1 39 ASP H . . 5.370 5.252 4.979 5.394 0.024 15 0 "[ . 1 . 2]" 1
107 1 8 THR HG1 1 39 ASP QB . . 5.500 5.242 4.562 5.518 0.018 19 0 "[ . 1 . 2]" 1
108 1 9 LYS H 1 9 LYS HB2 . . 3.440 2.341 2.060 3.581 0.141 4 0 "[ . 1 . 2]" 1
109 1 9 LYS H 1 9 LYS QD . . 4.970 4.264 2.127 4.713 . 0 0 "[ . 1 . 2]" 1
110 1 9 LYS H 1 10 SER H . . 4.820 2.689 2.599 2.725 . 0 0 "[ . 1 . 2]" 1
111 1 9 LYS H 1 38 LYS H . . 5.500 5.294 5.044 5.553 0.053 20 0 "[ . 1 . 2]" 1
112 1 9 LYS H 1 39 ASP QB . . 5.500 5.560 4.974 5.678 0.178 9 0 "[ . 1 . 2]" 1
113 1 9 LYS HA 1 9 LYS QD . . 4.770 3.452 2.157 4.110 . 0 0 "[ . 1 . 2]" 1
114 1 9 LYS HA 1 12 ASN H . . 4.570 3.053 2.985 3.200 . 0 0 "[ . 1 . 2]" 1
115 1 9 LYS HA 1 12 ASN HA . . 4.770 2.838 2.760 3.017 . 0 0 "[ . 1 . 2]" 1
116 1 9 LYS HA 1 13 GLU H . . 5.500 4.597 4.481 4.706 . 0 0 "[ . 1 . 2]" 1
117 1 9 LYS HA 1 36 CYS H . . 5.500 5.585 5.521 5.640 0.140 19 0 "[ . 1 . 2]" 1
118 1 9 LYS HA 1 36 CYS HB3 . . 4.560 2.787 2.719 2.944 . 0 0 "[ . 1 . 2]" 1
119 1 9 LYS HB2 1 10 SER H . . 4.730 3.798 3.382 4.208 . 0 0 "[ . 1 . 2]" 1
120 1 9 LYS QD 1 36 CYS HB3 . . 5.450 4.425 2.597 5.453 0.003 4 0 "[ . 1 . 2]" 1
121 1 10 SER HB2 1 11 LYS H . . 5.500 2.976 2.522 3.953 . 0 0 "[ . 1 . 2]" 1
122 1 10 SER HB2 1 11 LYS QB . . 4.350 4.218 3.392 5.226 0.876 12 7 "[* .-* 1 +* . * *]" 1
123 1 10 SER HB2 1 12 ASN H . . 4.800 4.773 4.445 5.461 0.661 1 1 "[+ . 1 . 2]" 1
124 1 10 SER HB3 1 11 LYS H . . 5.500 3.279 2.572 3.913 . 0 0 "[ . 1 . 2]" 1
125 1 10 SER HB3 1 11 LYS QB . . 5.500 4.332 3.513 5.224 . 0 0 "[ . 1 . 2]" 1
126 1 11 LYS H 1 12 ASN H . . 4.790 2.105 2.045 2.180 . 0 0 "[ . 1 . 2]" 1
127 1 11 LYS QB 1 12 ASN H . . 4.580 3.271 3.172 3.375 . 0 0 "[ . 1 . 2]" 1
128 1 11 LYS QB 1 13 GLU H . . 4.160 3.172 2.985 3.482 . 0 0 "[ . 1 . 2]" 1
129 1 11 LYS QB 1 13 GLU HG2 . . 3.660 2.599 1.952 4.070 0.410 8 0 "[ . 1 . 2]" 1
130 1 11 LYS QB 1 13 GLU HG3 . . 4.200 3.229 2.059 3.691 . 0 0 "[ . 1 . 2]" 1
131 1 12 ASN H 1 12 ASN HB3 . . 3.950 3.928 3.615 3.987 0.037 16 0 "[ . 1 . 2]" 1
132 1 12 ASN H 1 13 GLU H . . 4.070 2.754 2.635 2.931 . 0 0 "[ . 1 . 2]" 1
133 1 12 ASN HA 1 36 CYS H . . 5.400 5.252 5.137 5.508 0.108 11 0 "[ . 1 . 2]" 1
134 1 12 ASN HA 1 36 CYS HB2 . . 4.090 2.937 2.872 3.114 . 0 0 "[ . 1 . 2]" 1
135 1 12 ASN HA 1 36 CYS HB3 . . 4.450 2.571 2.361 2.880 . 0 0 "[ . 1 . 2]" 1
136 1 12 ASN HB2 1 12 ASN HD22 . . 3.420 3.030 2.233 3.181 . 0 0 "[ . 1 . 2]" 1
137 1 12 ASN HB2 1 13 GLU H . . 5.500 4.484 4.394 4.646 . 0 0 "[ . 1 . 2]" 1
138 1 12 ASN HB3 1 12 ASN HD22 . . 3.930 2.192 2.121 2.915 . 0 0 "[ . 1 . 2]" 1
139 1 12 ASN HB3 1 13 GLU H . . 5.500 4.241 4.198 4.338 . 0 0 "[ . 1 . 2]" 1
140 1 12 ASN HB3 1 36 CYS HB2 . . 5.100 4.065 3.896 4.639 . 0 0 "[ . 1 . 2]" 1
141 1 12 ASN HD21 1 28 CYS H . . 5.280 4.938 4.472 5.100 . 0 0 "[ . 1 . 2]" 1
142 1 12 ASN HD21 1 28 CYS HB2 . . 4.250 4.157 3.314 4.523 0.273 15 0 "[ . 1 . 2]" 1
143 1 12 ASN HD21 1 30 LYS H . . 5.500 5.365 5.211 5.483 . 0 0 "[ . 1 . 2]" 1
144 1 12 ASN HD21 1 30 LYS HA . . 3.770 3.725 3.569 3.802 0.032 16 0 "[ . 1 . 2]" 1
145 1 12 ASN HD21 1 30 LYS QG . . 5.060 3.343 3.021 4.152 . 0 0 "[ . 1 . 2]" 1
146 1 12 ASN HD21 1 35 LYS HA . . 4.190 4.092 3.934 4.204 0.014 3 0 "[ . 1 . 2]" 1
147 1 12 ASN HD21 1 36 CYS H . . 4.850 3.778 3.439 3.916 . 0 0 "[ . 1 . 2]" 1
148 1 12 ASN HD22 1 28 CYS H . . 5.500 3.747 3.499 4.920 . 0 0 "[ . 1 . 2]" 1
149 1 12 ASN HD22 1 28 CYS HB2 . . 4.590 3.877 3.552 4.662 0.072 11 0 "[ . 1 . 2]" 1
150 1 12 ASN HD22 1 30 LYS HA . . 4.560 4.632 4.584 4.691 0.131 15 0 "[ . 1 . 2]" 1
151 1 12 ASN HD22 1 30 LYS QG . . 5.500 3.933 3.411 5.166 . 0 0 "[ . 1 . 2]" 1
152 1 12 ASN HD22 1 35 LYS HA . . 5.500 5.393 5.177 5.502 0.002 4 0 "[ . 1 . 2]" 1
153 1 12 ASN HD22 1 36 CYS H . . 5.500 5.177 4.838 5.314 . 0 0 "[ . 1 . 2]" 1
154 1 13 GLU H 1 13 GLU HG2 . . 5.420 2.819 2.198 3.790 . 0 0 "[ . 1 . 2]" 1
155 1 13 GLU H 1 13 GLU HG3 . . 5.500 3.489 2.344 4.390 . 0 0 "[ . 1 . 2]" 1
156 1 13 GLU H 1 14 CYS H . . 5.070 4.411 4.271 4.453 . 0 0 "[ . 1 . 2]" 1
157 1 13 GLU H 1 36 CYS HB2 . . 5.200 5.004 4.828 5.183 . 0 0 "[ . 1 . 2]" 1
158 1 13 GLU HA 1 14 CYS H . . 3.000 2.338 2.192 2.398 . 0 0 "[ . 1 . 2]" 1
159 1 13 GLU HA 1 27 LYS H . . 5.500 4.698 4.456 4.900 . 0 0 "[ . 1 . 2]" 1
160 1 13 GLU HA 1 27 LYS HA . . 3.840 2.296 2.019 2.613 . 0 0 "[ . 1 . 2]" 1
161 1 13 GLU HA 1 27 LYS HB2 . . 5.500 4.676 4.068 5.456 . 0 0 "[ . 1 . 2]" 1
162 1 13 GLU HA 1 28 CYS H . . 3.040 3.108 3.042 3.211 0.171 11 0 "[ . 1 . 2]" 1
163 1 13 GLU HA 1 28 CYS HB2 . . 5.500 4.585 3.619 5.530 0.030 7 0 "[ . 1 . 2]" 1
164 1 13 GLU QB 1 14 CYS H . . 4.260 2.625 2.447 3.006 . 0 0 "[ . 1 . 2]" 1
165 1 13 GLU QB 1 25 PHE QB . . 4.570 3.243 2.740 3.667 . 0 0 "[ . 1 . 2]" 1
166 1 13 GLU QB 1 26 ILE H . . 5.340 2.915 2.472 3.349 . 0 0 "[ . 1 . 2]" 1
167 1 13 GLU HG2 1 14 CYS H . . 5.260 4.306 2.797 5.060 . 0 0 "[ . 1 . 2]" 1
168 1 13 GLU HG2 1 25 PHE QB . . 5.070 4.303 2.842 5.002 . 0 0 "[ . 1 . 2]" 1
169 1 13 GLU HG3 1 14 CYS H . . 5.180 3.969 3.502 5.078 . 0 0 "[ . 1 . 2]" 1
170 1 13 GLU HG3 1 25 PHE QB . . 4.950 3.267 2.186 5.050 0.100 15 0 "[ . 1 . 2]" 1
171 1 13 GLU HG3 1 26 ILE H . . 5.500 4.427 3.715 6.185 0.685 15 3 "[ *. - 1 + 2]" 1
172 1 13 GLU HG3 1 27 LYS HA . . 5.180 4.472 3.562 4.817 . 0 0 "[ . 1 . 2]" 1
173 1 14 CYS H 1 14 CYS HB2 . . 3.710 2.824 2.734 2.898 . 0 0 "[ . 1 . 2]" 1
174 1 14 CYS H 1 14 CYS HB3 . . 3.490 2.860 2.792 3.003 . 0 0 "[ . 1 . 2]" 1
175 1 14 CYS H 1 15 LYS H . . 5.240 4.472 4.428 4.511 . 0 0 "[ . 1 . 2]" 1
176 1 14 CYS H 1 15 LYS QD . . 4.820 4.585 4.331 4.831 0.011 8 0 "[ . 1 . 2]" 1
177 1 14 CYS H 1 25 PHE QB . . 5.500 4.494 4.077 4.953 . 0 0 "[ . 1 . 2]" 1
178 1 14 CYS H 1 26 ILE H . . 3.910 2.829 2.565 3.139 . 0 0 "[ . 1 . 2]" 1
179 1 14 CYS H 1 26 ILE MG . . 4.540 2.759 2.127 3.227 . 0 0 "[ . 1 . 2]" 1
180 1 14 CYS H 1 27 LYS HA . . 4.080 3.944 3.660 4.115 0.035 15 0 "[ . 1 . 2]" 1
181 1 14 CYS HA 1 15 LYS H . . 3.100 2.297 2.210 2.379 . 0 0 "[ . 1 . 2]" 1
182 1 14 CYS HA 1 15 LYS QD . . 5.410 2.944 2.810 3.132 . 0 0 "[ . 1 . 2]" 1
183 1 14 CYS HB2 1 15 LYS H . . 5.500 4.095 3.980 4.279 . 0 0 "[ . 1 . 2]" 1
184 1 14 CYS HB2 1 54 CYS HA . . 4.770 2.234 2.110 2.357 . 0 0 "[ . 1 . 2]" 1
185 1 14 CYS HB3 1 15 LYS H . . 4.330 3.560 3.326 3.800 . 0 0 "[ . 1 . 2]" 1
186 1 14 CYS HB3 1 26 ILE H . . 4.680 4.396 4.013 4.646 . 0 0 "[ . 1 . 2]" 1
187 1 14 CYS HB3 1 26 ILE MG . . 3.870 3.229 2.572 3.703 . 0 0 "[ . 1 . 2]" 1
188 1 14 CYS HB3 1 54 CYS HA . . 4.070 3.631 3.414 3.754 . 0 0 "[ . 1 . 2]" 1
189 1 15 LYS H 1 15 LYS QB . . 3.810 2.959 2.724 3.169 . 0 0 "[ . 1 . 2]" 1
190 1 15 LYS H 1 15 LYS QD . . 3.930 2.310 2.041 2.613 . 0 0 "[ . 1 . 2]" 1
191 1 15 LYS HA 1 16 TYR H . . 3.100 2.223 2.190 2.272 . 0 0 "[ . 1 . 2]" 1
192 1 15 LYS HA 1 25 PHE QB . . 5.310 3.975 3.690 4.447 . 0 0 "[ . 1 . 2]" 1
193 1 15 LYS QB 1 15 LYS QD . . 3.050 2.143 2.063 2.260 . 0 0 "[ . 1 . 2]" 1
194 1 15 LYS QB 1 16 TYR H . . 5.040 2.901 2.735 3.054 . 0 0 "[ . 1 . 2]" 1
195 1 15 LYS QB 1 23 ASP HB2 . . 5.320 4.191 3.075 5.036 . 0 0 "[ . 1 . 2]" 1
196 1 15 LYS QB 1 24 THR H . . 3.840 3.672 3.286 3.858 0.018 9 0 "[ . 1 . 2]" 1
197 1 15 LYS QB 1 25 PHE QB . . 4.840 2.803 1.902 4.143 . 0 0 "[ . 1 . 2]" 1
198 1 15 LYS QD 1 25 PHE QB . . 4.570 3.517 3.056 4.033 . 0 0 "[ . 1 . 2]" 1
199 1 15 LYS QG 1 16 TYR H . . 4.820 3.881 3.593 4.246 . 0 0 "[ . 1 . 2]" 1
200 1 15 LYS QG 1 23 ASP HB2 . . 5.500 4.489 3.520 5.268 . 0 0 "[ . 1 . 2]" 1
201 1 15 LYS QG 1 23 ASP HB3 . . 5.080 4.637 3.802 5.297 0.217 15 0 "[ . 1 . 2]" 1
202 1 15 LYS QG 1 24 THR H . . 5.500 4.867 4.705 5.029 . 0 0 "[ . 1 . 2]" 1
203 1 15 LYS QG 1 25 PHE QB . . 4.810 2.959 1.950 3.846 . 0 0 "[ . 1 . 2]" 1
204 1 16 TYR H 1 16 TYR HB3 . . 4.160 3.205 2.977 3.331 . 0 0 "[ . 1 . 2]" 1
205 1 16 TYR H 1 17 LYS H . . 5.010 4.401 4.388 4.410 . 0 0 "[ . 1 . 2]" 1
206 1 16 TYR H 1 23 ASP HA . . 5.060 4.668 4.182 4.987 . 0 0 "[ . 1 . 2]" 1
207 1 16 TYR H 1 24 THR H . . 4.220 3.360 2.976 3.585 . 0 0 "[ . 1 . 2]" 1
208 1 16 TYR H 1 24 THR MG . . 5.390 2.733 2.542 3.019 . 0 0 "[ . 1 . 2]" 1
209 1 16 TYR HB2 1 17 LYS H . . 3.590 2.639 2.318 3.898 0.308 14 0 "[ . 1 . 2]" 1
210 1 16 TYR HB3 1 17 LYS H . . 3.970 3.826 3.425 3.963 . 0 0 "[ . 1 . 2]" 1
211 1 17 LYS H 1 17 LYS HB2 . . 3.310 2.526 2.230 2.762 . 0 0 "[ . 1 . 2]" 1
212 1 17 LYS H 1 17 LYS HB3 . . 4.030 2.697 2.442 3.198 . 0 0 "[ . 1 . 2]" 1
213 1 17 LYS H 1 18 ASN H . . 5.020 4.482 4.307 4.551 . 0 0 "[ . 1 . 2]" 1
214 1 17 LYS HA 1 18 ASN H . . 2.840 2.158 2.141 2.205 . 0 0 "[ . 1 . 2]" 1
215 1 17 LYS HA 1 18 ASN HA . . 4.700 4.394 4.388 4.421 . 0 0 "[ . 1 . 2]" 1
216 1 17 LYS HA 1 18 ASN HB3 . . 5.270 4.756 4.215 4.991 . 0 0 "[ . 1 . 2]" 1
217 1 17 LYS HA 1 21 GLY H . . 5.500 5.119 4.632 5.442 . 0 0 "[ . 1 . 2]" 1
218 1 17 LYS HA 1 24 THR H . . 4.520 4.500 4.325 4.549 0.029 4 0 "[ . 1 . 2]" 1
219 1 17 LYS HB2 1 18 ASN H . . 5.180 4.350 4.219 4.562 . 0 0 "[ . 1 . 2]" 1
220 1 17 LYS HB3 1 18 ASN H . . 4.890 4.035 3.448 4.320 . 0 0 "[ . 1 . 2]" 1
221 1 17 LYS QG 1 18 ASN H . . 5.500 2.729 2.233 3.355 . 0 0 "[ . 1 . 2]" 1
222 1 17 LYS QG 1 18 ASN HA . . 5.500 4.402 3.948 5.104 . 0 0 "[ . 1 . 2]" 1
223 1 17 LYS QG 1 21 GLY H . . 5.500 4.097 3.560 4.775 . 0 0 "[ . 1 . 2]" 1
224 1 17 LYS QG 1 21 GLY HA3 . . 5.000 4.582 3.617 5.002 0.002 4 0 "[ . 1 . 2]" 1
225 1 18 ASN H 1 18 ASN HB3 . . 3.910 3.167 2.353 3.377 . 0 0 "[ . 1 . 2]" 1
226 1 18 ASN H 1 18 ASN HD21 . . 5.500 3.691 3.039 4.473 . 0 0 "[ . 1 . 2]" 1
227 1 18 ASN H 1 18 ASN HD22 . . 5.420 3.462 1.864 4.596 . 0 0 "[ . 1 . 2]" 1
228 1 18 ASN H 1 20 ALA H . . 5.500 4.665 4.277 5.008 . 0 0 "[ . 1 . 2]" 1
229 1 18 ASN H 1 21 GLY H . . 5.320 3.361 2.873 3.965 . 0 0 "[ . 1 . 2]" 1
230 1 18 ASN H 1 21 GLY HA2 . . 5.500 3.910 3.300 4.665 . 0 0 "[ . 1 . 2]" 1
231 1 18 ASN HA 1 18 ASN HD22 . . 5.500 4.249 3.696 4.520 . 0 0 "[ . 1 . 2]" 1
232 1 18 ASN HB2 1 18 ASN HD22 . . 4.030 2.443 2.136 3.548 . 0 0 "[ . 1 . 2]" 1
233 1 18 ASN HB2 1 19 SER H . . 5.080 2.093 2.021 2.300 . 0 0 "[ . 1 . 2]" 1
234 1 18 ASN HB2 1 20 ALA H . . 4.930 2.844 2.485 3.693 . 0 0 "[ . 1 . 2]" 1
235 1 18 ASN HB2 1 20 ALA MB . . 5.500 3.723 3.186 4.568 . 0 0 "[ . 1 . 2]" 1
236 1 18 ASN HB3 1 18 ASN HD22 . . 3.900 3.177 2.437 3.551 . 0 0 "[ . 1 . 2]" 1
237 1 18 ASN HB3 1 19 SER H . . 5.500 3.383 3.229 3.688 . 0 0 "[ . 1 . 2]" 1
238 1 18 ASN HB3 1 20 ALA H . . 4.920 4.339 4.175 4.428 . 0 0 "[ . 1 . 2]" 1
239 1 18 ASN HB3 1 24 THR MG . . 4.130 3.683 2.731 4.139 0.009 19 0 "[ . 1 . 2]" 1
240 1 18 ASN HD21 1 20 ALA MB . . 4.560 2.142 1.866 2.377 . 0 0 "[ . 1 . 2]" 1
241 1 18 ASN HD21 1 22 LYS H . . 5.500 2.843 1.906 3.483 . 0 0 "[ . 1 . 2]" 1
242 1 18 ASN HD21 1 22 LYS QB . . 4.100 3.234 2.854 3.785 . 0 0 "[ . 1 . 2]" 1
243 1 18 ASN HD21 1 24 THR MG . . 5.500 4.120 3.380 5.114 . 0 0 "[ . 1 . 2]" 1
244 1 18 ASN HD22 1 20 ALA H . . 2.790 2.400 1.903 3.699 0.909 7 4 "[ . + - *. *2]" 1
245 1 18 ASN HD22 1 20 ALA MB . . 5.500 2.257 1.864 3.469 . 0 0 "[ . 1 . 2]" 1
246 1 18 ASN HD22 1 22 LYS QB . . 4.730 4.401 4.008 4.736 0.006 2 0 "[ . 1 . 2]" 1
247 1 18 ASN HD22 1 24 THR HB . . 5.500 5.416 5.050 5.511 0.011 2 0 "[ . 1 . 2]" 1
248 1 18 ASN HD22 1 24 THR MG . . 5.500 4.554 3.745 5.028 . 0 0 "[ . 1 . 2]" 1
249 1 19 SER QB 1 20 ALA H . . 4.470 2.755 2.670 2.924 . 0 0 "[ . 1 . 2]" 1
250 1 19 SER QB 1 21 GLY H . . 4.740 4.614 4.438 4.742 0.002 4 0 "[ . 1 . 2]" 1
251 1 20 ALA H 1 20 ALA MB . . 3.450 2.085 2.027 2.123 . 0 0 "[ . 1 . 2]" 1
252 1 20 ALA H 1 21 GLY H . . 3.280 2.674 2.589 2.770 . 0 0 "[ . 1 . 2]" 1
253 1 20 ALA H 1 21 GLY HA2 . . 5.470 4.961 4.868 5.050 . 0 0 "[ . 1 . 2]" 1
254 1 20 ALA H 1 21 GLY HA3 . . 5.350 5.255 5.173 5.321 . 0 0 "[ . 1 . 2]" 1
255 1 20 ALA H 1 22 LYS H . . 4.540 4.408 4.285 4.543 0.003 4 0 "[ . 1 . 2]" 1
256 1 20 ALA MB 1 21 GLY H . . 4.590 2.800 2.655 2.942 . 0 0 "[ . 1 . 2]" 1
257 1 20 ALA MB 1 21 GLY HA3 . . 5.500 4.221 4.178 4.240 . 0 0 "[ . 1 . 2]" 1
258 1 20 ALA MB 1 22 LYS H . . 4.490 2.219 2.136 2.315 . 0 0 "[ . 1 . 2]" 1
259 1 20 ALA MB 1 22 LYS QB . . 3.130 2.835 2.626 3.022 . 0 0 "[ . 1 . 2]" 1
260 1 21 GLY H 1 22 LYS H . . 3.330 2.682 2.621 2.709 . 0 0 "[ . 1 . 2]" 1
261 1 21 GLY H 1 22 LYS QB . . 5.500 4.593 4.406 4.732 . 0 0 "[ . 1 . 2]" 1
262 1 22 LYS H 1 22 LYS QB . . 3.590 2.308 2.076 2.516 . 0 0 "[ . 1 . 2]" 1
263 1 22 LYS H 1 22 LYS QG . . 5.140 3.226 2.156 4.041 . 0 0 "[ . 1 . 2]" 1
264 1 22 LYS H 1 23 ASP H . . 5.110 4.455 4.370 4.621 . 0 0 "[ . 1 . 2]" 1
265 1 22 LYS HA 1 23 ASP H . . 2.810 2.169 2.140 2.335 . 0 0 "[ . 1 . 2]" 1
266 1 23 ASP H 1 23 ASP HB2 . . 3.380 3.222 2.549 3.605 0.225 7 0 "[ . 1 . 2]" 1
267 1 23 ASP H 1 23 ASP HB3 . . 4.010 3.113 2.658 3.659 . 0 0 "[ . 1 . 2]" 1
268 1 23 ASP H 1 24 THR H . . 4.590 4.512 4.319 4.585 . 0 0 "[ . 1 . 2]" 1
269 1 23 ASP HA 1 24 THR H . . 3.030 2.151 2.138 2.174 . 0 0 "[ . 1 . 2]" 1
270 1 23 ASP HA 1 24 THR HB . . 4.960 4.637 4.537 4.772 . 0 0 "[ . 1 . 2]" 1
271 1 23 ASP HB2 1 24 THR H . . 5.360 3.686 3.230 4.159 . 0 0 "[ . 1 . 2]" 1
272 1 23 ASP HB3 1 24 THR H . . 4.510 3.783 3.142 4.233 . 0 0 "[ . 1 . 2]" 1
273 1 23 ASP HB3 1 24 THR MG . . 5.150 5.253 4.682 5.806 0.656 4 2 "[ +. - 1 . 2]" 1
274 1 24 THR H 1 24 THR HB . . 3.670 3.102 2.907 3.229 . 0 0 "[ . 1 . 2]" 1
275 1 24 THR H 1 24 THR MG . . 4.670 1.962 1.904 2.057 . 0 0 "[ . 1 . 2]" 1
276 1 24 THR HA 1 25 PHE H . . 3.030 2.156 2.143 2.190 . 0 0 "[ . 1 . 2]" 1
277 1 24 THR HA 1 25 PHE QB . . 5.020 4.386 4.309 4.478 . 0 0 "[ . 1 . 2]" 1
278 1 24 THR HB 1 25 PHE H . . 5.230 4.173 4.107 4.221 . 0 0 "[ . 1 . 2]" 1
279 1 25 PHE H 1 25 PHE QB . . 3.300 2.967 2.827 3.090 . 0 0 "[ . 1 . 2]" 1
280 1 25 PHE QB 1 26 ILE H . . 3.830 2.934 2.748 3.293 . 0 0 "[ . 1 . 2]" 1
281 1 25 PHE QB 1 26 ILE HA . . 5.500 4.321 4.188 4.487 . 0 0 "[ . 1 . 2]" 1
282 1 25 PHE QB 1 26 ILE MG . . 5.140 4.509 4.365 4.693 . 0 0 "[ . 1 . 2]" 1
283 1 26 ILE H 1 26 ILE HB . . 4.190 3.290 3.145 3.408 . 0 0 "[ . 1 . 2]" 1
284 1 26 ILE H 1 26 ILE MG . . 3.690 2.096 1.955 2.252 . 0 0 "[ . 1 . 2]" 1
285 1 26 ILE H 1 27 LYS H . . 4.520 4.230 4.140 4.319 . 0 0 "[ . 1 . 2]" 1
286 1 26 ILE HA 1 27 LYS H . . 2.850 2.148 2.144 2.174 . 0 0 "[ . 1 . 2]" 1
287 1 26 ILE HB 1 27 LYS H . . 4.420 4.195 4.092 4.218 . 0 0 "[ . 1 . 2]" 1
288 1 26 ILE QG 1 27 LYS H . . 3.830 2.632 2.167 3.034 . 0 0 "[ . 1 . 2]" 1
289 1 26 ILE MG 1 27 LYS HA . . 5.490 4.324 4.233 4.410 . 0 0 "[ . 1 . 2]" 1
290 1 27 LYS H 1 27 LYS HB2 . . 3.850 3.338 2.389 3.656 . 0 0 "[ . 1 . 2]" 1
291 1 27 LYS H 1 27 LYS HB3 . . 3.340 2.871 2.535 3.637 0.297 20 0 "[ . 1 . 2]" 1
292 1 27 LYS H 1 27 LYS HG3 . . 4.000 3.054 2.118 3.832 . 0 0 "[ . 1 . 2]" 1
293 1 27 LYS HA 1 28 CYS H . . 2.900 2.239 2.197 2.270 . 0 0 "[ . 1 . 2]" 1
294 1 27 LYS HA 1 28 CYS HB2 . . 5.500 4.755 4.206 5.566 0.066 7 0 "[ . 1 . 2]" 1
295 1 27 LYS HB2 1 28 CYS H . . 4.050 3.172 2.812 3.986 . 0 0 "[ . 1 . 2]" 1
296 1 27 LYS HG3 1 28 CYS H . . 4.730 4.270 3.822 4.762 0.032 13 0 "[ . 1 . 2]" 1
297 1 28 CYS H 1 28 CYS HB2 . . 3.470 2.771 2.426 3.598 0.128 7 0 "[ . 1 . 2]" 1
298 1 28 CYS H 1 28 CYS HB3 . . 4.070 3.760 3.469 3.791 . 0 0 "[ . 1 . 2]" 1
299 1 30 LYS H 1 30 LYS QG . . 4.230 3.229 2.713 4.047 . 0 0 "[ . 1 . 2]" 1
300 1 30 LYS H 1 31 PHE H . . 3.350 2.343 2.326 2.351 . 0 0 "[ . 1 . 2]" 1
301 1 30 LYS HA 1 30 LYS QZ . . 3.600 3.249 2.285 3.601 0.001 1 0 "[ . 1 . 2]" 1
302 1 30 LYS QB 1 31 PHE HB2 . . 5.500 4.780 4.752 4.802 . 0 0 "[ . 1 . 2]" 1
303 1 30 LYS QG 1 31 PHE H . . 4.650 4.553 4.402 4.653 0.003 1 0 "[ . 1 . 2]" 1
304 1 31 PHE H 1 31 PHE HB2 . . 4.080 2.297 2.280 2.311 . 0 0 "[ . 1 . 2]" 1
305 1 31 PHE H 1 31 PHE HB3 . . 3.590 2.949 2.934 2.977 . 0 0 "[ . 1 . 2]" 1
306 1 31 PHE H 1 32 ASP H . . 5.240 4.555 4.540 4.573 . 0 0 "[ . 1 . 2]" 1
307 1 31 PHE H 1 34 LYS H . . 5.450 5.181 5.122 5.228 . 0 0 "[ . 1 . 2]" 1
308 1 31 PHE H 1 34 LYS HB2 . . 5.500 3.126 2.814 3.380 . 0 0 "[ . 1 . 2]" 1
309 1 31 PHE H 1 34 LYS HB3 . . 4.310 3.697 3.528 3.910 . 0 0 "[ . 1 . 2]" 1
310 1 31 PHE HB2 1 32 ASP H . . 4.350 3.887 3.840 3.943 . 0 0 "[ . 1 . 2]" 1
311 1 31 PHE HB2 1 34 LYS HB3 . . 4.930 5.040 4.896 5.208 0.278 14 0 "[ . 1 . 2]" 1
312 1 31 PHE HB2 1 34 LYS QG . . 5.500 4.808 3.872 5.448 . 0 0 "[ . 1 . 2]" 1
313 1 31 PHE HB3 1 34 LYS H . . 4.780 4.885 4.855 4.913 0.133 4 0 "[ . 1 . 2]" 1
314 1 31 PHE HB3 1 34 LYS HB2 . . 5.500 3.138 3.020 3.320 . 0 0 "[ . 1 . 2]" 1
315 1 31 PHE HB3 1 34 LYS HB3 . . 4.290 4.507 4.349 4.676 0.386 14 0 "[ . 1 . 2]" 1
316 1 31 PHE HB3 1 34 LYS QG . . 5.380 3.944 2.838 4.648 . 0 0 "[ . 1 . 2]" 1
317 1 32 ASP H 1 32 ASP QB . . 3.650 2.218 2.045 2.585 . 0 0 "[ . 1 . 2]" 1
318 1 32 ASP H 1 33 ASN H . . 5.410 4.643 4.640 4.646 . 0 0 "[ . 1 . 2]" 1
319 1 32 ASP HA 1 33 ASN HB2 . . 5.140 4.819 4.753 4.852 . 0 0 "[ . 1 . 2]" 1
320 1 32 ASP HA 1 34 LYS H . . 5.080 3.194 3.181 3.209 . 0 0 "[ . 1 . 2]" 1
321 1 32 ASP HA 1 35 LYS H . . 4.790 4.896 4.817 4.980 0.190 11 0 "[ . 1 . 2]" 1
322 1 32 ASP QB 1 33 ASN H . . 4.670 2.708 2.539 3.372 . 0 0 "[ . 1 . 2]" 1
323 1 33 ASN H 1 33 ASN HB2 . . 4.160 3.024 3.009 3.042 . 0 0 "[ . 1 . 2]" 1
324 1 33 ASN H 1 34 LYS H . . 3.700 2.729 2.721 2.735 . 0 0 "[ . 1 . 2]" 1
325 1 33 ASN H 1 35 LYS H . . 4.920 4.217 4.192 4.254 . 0 0 "[ . 1 . 2]" 1
326 1 33 ASN HA 1 34 LYS HA . . 4.340 4.399 4.390 4.408 0.068 17 0 "[ . 1 . 2]" 1
327 1 33 ASN HA 1 35 LYS H . . 5.220 3.870 3.801 3.963 . 0 0 "[ . 1 . 2]" 1
328 1 33 ASN HB2 1 34 LYS H . . 5.500 4.487 4.451 4.505 . 0 0 "[ . 1 . 2]" 1
329 1 33 ASN HB2 1 50 ASN HD21 . . 4.750 4.850 4.807 4.947 0.197 17 0 "[ . 1 . 2]" 1
330 1 33 ASN HB2 1 51 ALA MB . . 4.560 4.637 4.558 4.680 0.120 16 0 "[ . 1 . 2]" 1
331 1 33 ASN HB3 1 34 LYS H . . 5.500 3.969 3.954 3.987 . 0 0 "[ . 1 . 2]" 1
332 1 33 ASN HB3 1 50 ASN HD21 . . 4.740 4.530 4.294 4.951 0.211 12 0 "[ . 1 . 2]" 1
333 1 33 ASN QD 1 50 ASN HB3 . . 4.410 4.464 4.239 5.118 0.708 12 5 "[ * - ** + . 2]" 1
334 1 33 ASN QD 1 51 ALA H . . 5.080 3.638 3.503 3.859 . 0 0 "[ . 1 . 2]" 1
335 1 34 LYS H 1 34 LYS HB3 . . 3.820 3.813 3.748 3.904 0.084 12 0 "[ . 1 . 2]" 1
336 1 34 LYS H 1 34 LYS QG . . 4.780 3.571 2.990 3.972 . 0 0 "[ . 1 . 2]" 1
337 1 34 LYS H 1 35 LYS H . . 3.000 2.291 2.223 2.334 . 0 0 "[ . 1 . 2]" 1
338 1 34 LYS H 1 35 LYS HB2 . . 5.280 5.142 5.064 5.177 . 0 0 "[ . 1 . 2]" 1
339 1 34 LYS H 1 35 LYS HB3 . . 5.230 3.586 3.508 3.621 . 0 0 "[ . 1 . 2]" 1
340 1 34 LYS H 1 35 LYS QG . . 5.500 4.375 4.118 5.096 . 0 0 "[ . 1 . 2]" 1
341 1 34 LYS HA 1 35 LYS H . . 3.350 2.869 2.836 2.890 . 0 0 "[ . 1 . 2]" 1
342 1 34 LYS HB2 1 35 LYS H . . 5.330 4.190 4.123 4.251 . 0 0 "[ . 1 . 2]" 1
343 1 34 LYS HB3 1 35 LYS H . . 5.500 4.386 4.331 4.477 . 0 0 "[ . 1 . 2]" 1
344 1 35 LYS H 1 35 LYS HB2 . . 3.730 3.643 3.626 3.654 . 0 0 "[ . 1 . 2]" 1
345 1 35 LYS H 1 35 LYS HB3 . . 3.270 2.502 2.443 2.540 . 0 0 "[ . 1 . 2]" 1
346 1 35 LYS H 1 35 LYS QD . . 5.100 3.621 1.862 4.306 . 0 0 "[ . 1 . 2]" 1
347 1 35 LYS H 1 35 LYS QG . . 4.160 2.572 2.344 3.348 . 0 0 "[ . 1 . 2]" 1
348 1 35 LYS H 1 36 CYS H . . 4.830 4.586 4.581 4.589 . 0 0 "[ . 1 . 2]" 1
349 1 35 LYS H 1 54 CYS HB2 . . 5.500 4.552 4.358 4.741 . 0 0 "[ . 1 . 2]" 1
350 1 35 LYS HA 1 36 CYS H . . 3.120 2.305 2.266 2.340 . 0 0 "[ . 1 . 2]" 1
351 1 35 LYS HA 1 54 CYS HB3 . . 5.050 4.723 4.587 4.845 . 0 0 "[ . 1 . 2]" 1
352 1 35 LYS HB2 1 36 CYS H . . 3.360 2.795 2.692 2.914 . 0 0 "[ . 1 . 2]" 1
353 1 35 LYS HB3 1 36 CYS H . . 5.500 4.078 4.014 4.152 . 0 0 "[ . 1 . 2]" 1
354 1 35 LYS QD 1 36 CYS H . . 5.500 4.579 4.276 4.991 . 0 0 "[ . 1 . 2]" 1
355 1 35 LYS QG 1 36 CYS H . . 5.070 3.275 3.097 3.368 . 0 0 "[ . 1 . 2]" 1
356 1 35 LYS QG 1 36 CYS HB2 . . 5.030 5.100 5.054 5.146 0.116 11 0 "[ . 1 . 2]" 1
357 1 35 LYS QG 1 54 CYS HB2 . . 5.500 4.922 4.654 5.395 . 0 0 "[ . 1 . 2]" 1
358 1 35 LYS QG 1 54 CYS HB3 . . 5.500 4.338 4.237 4.563 . 0 0 "[ . 1 . 2]" 1
359 1 36 CYS H 1 36 CYS HB2 . . 3.540 2.674 2.650 2.710 . 0 0 "[ . 1 . 2]" 1
360 1 36 CYS H 1 36 CYS HB3 . . 3.480 3.052 3.036 3.078 . 0 0 "[ . 1 . 2]" 1
361 1 36 CYS H 1 37 THR H . . 5.290 4.411 4.371 4.424 . 0 0 "[ . 1 . 2]" 1
362 1 36 CYS H 1 54 CYS HB3 . . 4.670 4.255 3.994 4.511 . 0 0 "[ . 1 . 2]" 1
363 1 36 CYS HA 1 54 CYS HB2 . . 5.220 3.956 3.626 4.159 . 0 0 "[ . 1 . 2]" 1
364 1 36 CYS HA 1 55 ASP H . . 5.500 3.293 3.148 3.450 . 0 0 "[ . 1 . 2]" 1
365 1 36 CYS HA 1 55 ASP HA . . 2.900 2.787 2.625 3.033 0.133 16 0 "[ . 1 . 2]" 1
366 1 36 CYS HA 1 55 ASP HB2 . . 4.960 4.951 4.803 5.091 0.131 16 0 "[ . 1 . 2]" 1
367 1 36 CYS HB2 1 37 THR H . . 5.200 4.340 4.317 4.404 . 0 0 "[ . 1 . 2]" 1
368 1 36 CYS HB3 1 37 THR H . . 5.090 3.658 3.623 3.736 . 0 0 "[ . 1 . 2]" 1
369 1 37 THR H 1 38 LYS HA . . 5.500 5.349 5.323 5.390 . 0 0 "[ . 1 . 2]" 1
370 1 37 THR H 1 41 ASN HB3 . . 5.290 4.805 4.613 5.161 . 0 0 "[ . 1 . 2]" 1
371 1 37 THR H 1 41 ASN HD22 . . 4.630 4.616 4.455 4.709 0.079 7 0 "[ . 1 . 2]" 1
372 1 37 THR H 1 54 CYS HB3 . . 5.500 4.097 3.769 4.318 . 0 0 "[ . 1 . 2]" 1
373 1 37 THR H 1 55 ASP H . . 5.500 2.827 2.694 2.997 . 0 0 "[ . 1 . 2]" 1
374 1 37 THR HA 1 41 ASN HB2 . . 5.500 5.074 4.824 5.549 0.049 11 0 "[ . 1 . 2]" 1
375 1 37 THR HA 1 41 ASN HD22 . . 4.910 5.005 4.885 5.139 0.229 20 0 "[ . 1 . 2]" 1
376 1 38 LYS H 1 38 LYS HB2 . . 4.160 2.070 2.065 2.086 . 0 0 "[ . 1 . 2]" 1
377 1 38 LYS H 1 38 LYS HB3 . . 4.160 3.250 3.223 3.347 . 0 0 "[ . 1 . 2]" 1
378 1 38 LYS H 1 39 ASP H . . 4.680 4.628 4.523 4.649 . 0 0 "[ . 1 . 2]" 1
379 1 38 LYS H 1 41 ASN H . . 5.500 4.454 4.360 4.611 . 0 0 "[ . 1 . 2]" 1
380 1 38 LYS H 1 41 ASN HB2 . . 4.410 2.611 2.392 3.078 . 0 0 "[ . 1 . 2]" 1
381 1 38 LYS H 1 41 ASN HB3 . . 5.080 3.161 3.072 3.533 . 0 0 "[ . 1 . 2]" 1
382 1 38 LYS H 1 41 ASN HD22 . . 4.210 4.089 3.838 4.221 0.011 7 0 "[ . 1 . 2]" 1
383 1 38 LYS HA 1 39 ASP H . . 2.760 2.277 2.146 2.362 . 0 0 "[ . 1 . 2]" 1
384 1 38 LYS HA 1 41 ASN HB2 . . 5.500 3.837 3.676 4.140 . 0 0 "[ . 1 . 2]" 1
385 1 38 LYS HB2 1 40 ASN H . . 5.340 4.927 4.862 4.993 . 0 0 "[ . 1 . 2]" 1
386 1 38 LYS HB2 1 41 ASN H . . 5.100 3.626 3.565 3.644 . 0 0 "[ . 1 . 2]" 1
387 1 38 LYS HB2 1 41 ASN HB2 . . 5.500 1.937 1.904 1.989 . 0 0 "[ . 1 . 2]" 1
388 1 38 LYS HB2 1 41 ASN HB3 . . 3.820 3.421 3.026 3.592 . 0 0 "[ . 1 . 2]" 1
389 1 38 LYS HB2 1 41 ASN HD21 . . 5.300 5.350 5.205 5.431 0.131 14 0 "[ . 1 . 2]" 1
390 1 38 LYS HB3 1 39 ASP H . . 4.430 3.237 3.014 3.649 . 0 0 "[ . 1 . 2]" 1
391 1 38 LYS QG 1 41 ASN HB3 . . 5.260 4.841 4.495 4.987 . 0 0 "[ . 1 . 2]" 1
392 1 39 ASP H 1 39 ASP QB . . 3.320 2.733 2.146 2.877 . 0 0 "[ . 1 . 2]" 1
393 1 39 ASP H 1 40 ASN H . . 4.760 2.890 2.745 2.951 . 0 0 "[ . 1 . 2]" 1
394 1 39 ASP H 1 40 ASN HD22 . . 5.500 4.871 4.402 5.522 0.022 1 0 "[ . 1 . 2]" 1
395 1 39 ASP H 1 41 ASN H . . 4.910 3.662 3.556 3.824 . 0 0 "[ . 1 . 2]" 1
396 1 39 ASP HA 1 41 ASN H . . 4.240 3.936 3.870 3.979 . 0 0 "[ . 1 . 2]" 1
397 1 39 ASP QB 1 40 ASN H . . 4.660 2.906 2.276 3.181 . 0 0 "[ . 1 . 2]" 1
398 1 40 ASN H 1 40 ASN HA . . 2.940 2.888 2.871 2.897 . 0 0 "[ . 1 . 2]" 1
399 1 40 ASN H 1 41 ASN H . . 3.350 2.460 2.404 2.480 . 0 0 "[ . 1 . 2]" 1
400 1 40 ASN H 1 41 ASN HB2 . . 5.480 4.638 4.569 4.776 . 0 0 "[ . 1 . 2]" 1
401 1 40 ASN H 1 41 ASN HB3 . . 5.500 4.869 4.622 4.978 . 0 0 "[ . 1 . 2]" 1
402 1 40 ASN HA 1 41 ASN HA . . 5.500 4.892 4.863 4.901 . 0 0 "[ . 1 . 2]" 1
403 1 40 ASN HB3 1 41 ASN H . . 5.500 4.161 3.858 4.402 . 0 0 "[ . 1 . 2]" 1
404 1 41 ASN H 1 41 ASN HB2 . . 3.220 2.529 2.461 2.675 . 0 0 "[ . 1 . 2]" 1
405 1 41 ASN H 1 41 ASN HB3 . . 3.840 2.543 2.394 2.615 . 0 0 "[ . 1 . 2]" 1
406 1 41 ASN H 1 41 ASN HD22 . . 5.180 4.589 4.435 4.666 . 0 0 "[ . 1 . 2]" 1
407 1 41 ASN H 1 42 LYS H . . 4.760 3.381 3.313 3.422 . 0 0 "[ . 1 . 2]" 1
408 1 41 ASN HA 1 42 LYS QG . . 4.800 3.820 3.543 3.917 . 0 0 "[ . 1 . 2]" 1
409 1 41 ASN HB2 1 42 LYS H . . 4.220 3.403 3.381 3.455 . 0 0 "[ . 1 . 2]" 1
410 1 41 ASN HB3 1 42 LYS H . . 3.540 1.843 1.788 1.975 . 0 0 "[ . 1 . 2]" 1
411 1 41 ASN HB3 1 42 LYS HA . . 5.030 4.603 4.550 4.726 . 0 0 "[ . 1 . 2]" 1
412 1 41 ASN HB3 1 42 LYS QB . . 5.010 3.984 3.871 4.203 . 0 0 "[ . 1 . 2]" 1
413 1 41 ASN HB3 1 42 LYS QG . . 4.550 4.432 4.220 4.564 0.014 18 0 "[ . 1 . 2]" 1
414 1 41 ASN HB3 1 55 ASP H . . 5.360 5.493 5.374 5.695 0.335 11 0 "[ . 1 . 2]" 1
415 1 41 ASN HD21 1 42 LYS H . . 5.300 3.488 3.223 3.745 . 0 0 "[ . 1 . 2]" 1
416 1 41 ASN HD21 1 55 ASP HB2 . . 5.380 5.326 5.060 5.522 0.142 20 0 "[ . 1 . 2]" 1
417 1 41 ASN HD21 1 55 ASP HB3 . . 4.960 3.743 3.426 4.164 . 0 0 "[ . 1 . 2]" 1
418 1 41 ASN HD22 1 42 LYS H . . 5.500 2.030 1.875 2.602 . 0 0 "[ . 1 . 2]" 1
419 1 41 ASN HD22 1 55 ASP HB2 . . 4.570 4.154 3.923 4.411 . 0 0 "[ . 1 . 2]" 1
420 1 41 ASN HD22 1 55 ASP HB3 . . 5.370 2.469 2.284 2.825 . 0 0 "[ . 1 . 2]" 1
421 1 42 LYS H 1 42 LYS QB . . 3.000 2.773 2.747 2.823 . 0 0 "[ . 1 . 2]" 1
422 1 42 LYS H 1 43 CYS H . . 4.930 2.247 2.189 2.387 . 0 0 "[ . 1 . 2]" 1
423 1 42 LYS H 1 55 ASP HB2 . . 5.370 4.145 3.792 4.506 . 0 0 "[ . 1 . 2]" 1
424 1 42 LYS H 1 55 ASP HB3 . . 4.210 2.574 2.148 2.951 . 0 0 "[ . 1 . 2]" 1
425 1 42 LYS HA 1 43 CYS H . . 2.880 2.841 2.778 2.869 . 0 0 "[ . 1 . 2]" 1
426 1 42 LYS HA 1 55 ASP HB3 . . 5.500 4.030 3.895 4.180 . 0 0 "[ . 1 . 2]" 1
427 1 42 LYS QB 1 43 CYS H . . 3.970 3.828 3.811 3.859 . 0 0 "[ . 1 . 2]" 1
428 1 42 LYS QB 1 55 ASP HB2 . . 4.860 3.778 3.572 4.058 . 0 0 "[ . 1 . 2]" 1
429 1 42 LYS QB 1 55 ASP HB3 . . 4.640 2.651 2.458 2.957 . 0 0 "[ . 1 . 2]" 1
430 1 43 CYS H 1 44 THR H . . 5.240 4.520 4.505 4.539 . 0 0 "[ . 1 . 2]" 1
431 1 43 CYS H 1 44 THR MG . . 5.500 5.096 4.534 5.583 0.083 16 0 "[ . 1 . 2]" 1
432 1 43 CYS H 1 55 ASP HB2 . . 5.360 3.938 3.656 4.206 . 0 0 "[ . 1 . 2]" 1
433 1 43 CYS HA 1 44 THR H . . 3.170 2.150 2.145 2.158 . 0 0 "[ . 1 . 2]" 1
434 1 43 CYS HA 1 44 THR HA . . 5.130 4.412 4.407 4.417 . 0 0 "[ . 1 . 2]" 1
435 1 43 CYS HA 1 44 THR MG . . 5.330 4.834 4.378 5.171 . 0 0 "[ . 1 . 2]" 1
436 1 43 CYS HA 1 54 CYS H . . 5.240 3.984 3.775 4.166 . 0 0 "[ . 1 . 2]" 1
437 1 43 CYS HA 1 54 CYS HA . . 5.500 4.235 4.163 4.386 . 0 0 "[ . 1 . 2]" 1
438 1 43 CYS HA 1 55 ASP H . . 4.260 3.331 3.125 3.548 . 0 0 "[ . 1 . 2]" 1
439 1 43 CYS HB2 1 44 THR H . . 4.360 4.140 4.016 4.251 . 0 0 "[ . 1 . 2]" 1
440 1 43 CYS HB2 1 54 CYS H . . 5.070 5.223 5.165 5.303 0.233 10 0 "[ . 1 . 2]" 1
441 1 43 CYS HB2 1 55 ASP H . . 4.790 2.453 2.245 2.636 . 0 0 "[ . 1 . 2]" 1
442 1 43 CYS HB3 1 44 THR HA . . 5.500 4.870 4.735 4.999 . 0 0 "[ . 1 . 2]" 1
443 1 43 CYS HB3 1 55 ASP H . . 5.330 4.166 3.999 4.324 . 0 0 "[ . 1 . 2]" 1
444 1 44 THR H 1 44 THR MG . . 4.560 3.824 3.577 3.983 . 0 0 "[ . 1 . 2]" 1
445 1 44 THR H 1 53 ASP HB3 . . 4.720 4.244 3.756 4.882 0.162 20 0 "[ . 1 . 2]" 1
446 1 44 THR H 1 54 CYS H . . 3.800 3.579 3.510 3.703 . 0 0 "[ . 1 . 2]" 1
447 1 44 THR H 1 55 ASP HB2 . . 4.990 3.416 3.156 3.645 . 0 0 "[ . 1 . 2]" 1
448 1 44 THR HA 1 44 THR MG . . 3.590 1.966 1.930 2.113 . 0 0 "[ . 1 . 2]" 1
449 1 44 THR HA 1 45 VAL H . . 2.920 2.390 2.357 2.422 . 0 0 "[ . 1 . 2]" 1
450 1 44 THR HA 1 45 VAL HA . . 5.330 4.381 4.374 4.387 . 0 0 "[ . 1 . 2]" 1
451 1 44 THR HB 1 45 VAL H . . 3.760 2.726 2.556 2.948 . 0 0 "[ . 1 . 2]" 1
452 1 44 THR HB 1 45 VAL HA . . 4.940 4.308 4.282 4.363 . 0 0 "[ . 1 . 2]" 1
453 1 44 THR MG 1 45 VAL H . . 4.410 2.741 2.088 3.276 . 0 0 "[ . 1 . 2]" 1
454 1 44 THR MG 1 53 ASP HB3 . . 5.500 5.707 5.507 6.202 0.702 20 2 "[ - . 1 . +]" 1
455 1 45 VAL H 1 45 VAL HB . . 3.650 2.951 2.551 3.040 . 0 0 "[ . 1 . 2]" 1
456 1 45 VAL H 1 45 VAL QG . . 3.870 1.964 1.840 2.638 . 0 0 "[ . 1 . 2]" 1
457 1 45 VAL HA 1 46 ASP H . . 2.890 2.141 2.139 2.143 . 0 0 "[ . 1 . 2]" 1
458 1 45 VAL HA 1 46 ASP HA . . 5.500 4.390 4.386 4.399 . 0 0 "[ . 1 . 2]" 1
459 1 45 VAL HA 1 46 ASP HB2 . . 5.500 4.696 4.576 4.857 . 0 0 "[ . 1 . 2]" 1
460 1 45 VAL HA 1 46 ASP HB3 . . 5.500 5.712 5.662 5.731 0.231 15 0 "[ . 1 . 2]" 1
461 1 45 VAL HB 1 53 ASP HA . . 5.500 5.275 4.784 5.831 0.331 10 0 "[ . 1 . 2]" 1
462 1 45 VAL QG 1 46 ASP HA . . 5.340 3.362 3.318 3.495 . 0 0 "[ . 1 . 2]" 1
463 1 45 VAL QG 1 46 ASP HB2 . . 5.500 4.714 4.631 4.805 . 0 0 "[ . 1 . 2]" 1
464 1 45 VAL QG 1 46 ASP HB3 . . 5.500 4.987 4.890 5.181 . 0 0 "[ . 1 . 2]" 1
465 1 45 VAL QG 1 47 THR H . . 5.250 4.550 4.334 4.752 . 0 0 "[ . 1 . 2]" 1
466 1 45 VAL QG 1 47 THR HA . . 5.180 5.129 4.948 5.240 0.060 2 0 "[ . 1 . 2]" 1
467 1 45 VAL QG 1 53 ASP HA . . 5.260 4.566 3.625 4.853 . 0 0 "[ . 1 . 2]" 1
468 1 46 ASP H 1 46 ASP HB2 . . 3.810 2.842 2.776 2.962 . 0 0 "[ . 1 . 2]" 1
469 1 46 ASP H 1 46 ASP HB3 . . 3.590 3.885 3.856 3.918 0.328 7 0 "[ . 1 . 2]" 1
470 1 46 ASP H 1 48 TYR H . . 5.500 5.656 5.613 5.746 0.246 12 0 "[ . 1 . 2]" 1
471 1 46 ASP H 1 51 ALA MB . . 4.770 4.790 4.616 4.852 0.082 16 0 "[ . 1 . 2]" 1
472 1 46 ASP HA 1 47 THR H . . 2.940 2.280 2.198 2.405 . 0 0 "[ . 1 . 2]" 1
473 1 46 ASP HA 1 47 THR HA . . 5.430 4.444 4.400 4.498 . 0 0 "[ . 1 . 2]" 1
474 1 46 ASP HA 1 48 TYR H . . 4.610 3.751 3.617 3.935 . 0 0 "[ . 1 . 2]" 1
475 1 46 ASP HB2 1 47 THR H . . 4.900 3.792 3.576 4.091 . 0 0 "[ . 1 . 2]" 1
476 1 46 ASP HB2 1 49 ASN H . . 5.500 4.255 3.869 4.422 . 0 0 "[ . 1 . 2]" 1
477 1 46 ASP HB2 1 50 ASN H . . 5.500 5.546 5.350 5.668 0.168 10 0 "[ . 1 . 2]" 1
478 1 46 ASP HB2 1 51 ALA H . . 4.490 4.372 3.755 4.635 0.145 11 0 "[ . 1 . 2]" 1
479 1 46 ASP HB2 1 51 ALA MB . . 4.530 3.333 2.763 3.557 . 0 0 "[ . 1 . 2]" 1
480 1 46 ASP HB3 1 47 THR H . . 5.340 2.775 2.437 3.048 . 0 0 "[ . 1 . 2]" 1
481 1 46 ASP HB3 1 48 TYR H . . 5.500 2.945 2.704 3.305 . 0 0 "[ . 1 . 2]" 1
482 1 46 ASP HB3 1 49 ASN H . . 5.030 3.543 2.937 3.799 . 0 0 "[ . 1 . 2]" 1
483 1 46 ASP HB3 1 50 ASN H . . 5.230 5.326 4.856 5.462 0.232 12 0 "[ . 1 . 2]" 1
484 1 47 THR H 1 48 TYR H . . 3.750 1.824 1.782 1.861 . 0 0 "[ . 1 . 2]" 1
485 1 47 THR H 1 49 ASN H . . 5.500 3.990 3.661 4.115 . 0 0 "[ . 1 . 2]" 1
486 1 47 THR H 1 50 ASN H . . 5.500 4.865 4.770 5.048 . 0 0 "[ . 1 . 2]" 1
487 1 47 THR HA 1 49 ASN H . . 5.500 4.153 3.927 4.273 . 0 0 "[ . 1 . 2]" 1
488 1 47 THR HA 1 50 ASN H . . 4.440 3.368 3.198 3.718 . 0 0 "[ . 1 . 2]" 1
489 1 48 TYR H 1 48 TYR HB2 . . 3.550 2.301 2.118 3.616 0.066 15 0 "[ . 1 . 2]" 1
490 1 48 TYR H 1 48 TYR HB3 . . 3.500 3.459 2.565 3.551 0.051 9 0 "[ . 1 . 2]" 1
491 1 48 TYR H 1 49 ASN H . . 3.430 2.461 2.400 2.479 . 0 0 "[ . 1 . 2]" 1
492 1 48 TYR H 1 50 ASN H . . 4.460 3.678 3.572 3.895 . 0 0 "[ . 1 . 2]" 1
493 1 48 TYR H 1 51 ALA H . . 5.500 4.865 4.694 5.332 . 0 0 "[ . 1 . 2]" 1
494 1 48 TYR HB2 1 49 ASN H . . 4.320 2.848 2.684 3.840 . 0 0 "[ . 1 . 2]" 1
495 1 48 TYR HB2 1 50 ASN H . . 5.500 4.815 4.698 5.288 . 0 0 "[ . 1 . 2]" 1
496 1 48 TYR HB3 1 49 ASN H . . 3.820 3.393 2.875 3.868 0.048 15 0 "[ . 1 . 2]" 1
497 1 49 ASN H 1 50 ASN H . . 3.290 2.504 2.384 2.666 . 0 0 "[ . 1 . 2]" 1
498 1 49 ASN H 1 50 ASN HA . . 4.890 4.640 4.559 4.702 . 0 0 "[ . 1 . 2]" 1
499 1 49 ASN H 1 51 ALA MB . . 5.500 4.007 3.776 4.453 . 0 0 "[ . 1 . 2]" 1
500 1 49 ASN HA 1 51 ALA H . . 5.500 4.166 4.101 4.264 . 0 0 "[ . 1 . 2]" 1
501 1 49 ASN QB 1 50 ASN H . . 5.370 3.610 3.404 3.964 . 0 0 "[ . 1 . 2]" 1
502 1 49 ASN QB 1 51 ALA H . . 5.460 2.800 2.421 3.559 . 0 0 "[ . 1 . 2]" 1
503 1 49 ASN QB 1 51 ALA HA . . 5.210 4.583 4.415 5.040 . 0 0 "[ . 1 . 2]" 1
504 1 49 ASN QB 1 51 ALA MB . . 4.970 2.457 2.205 3.030 . 0 0 "[ . 1 . 2]" 1
505 1 49 ASN HD22 1 51 ALA MB . . 4.620 3.452 2.422 4.297 . 0 0 "[ . 1 . 2]" 1
506 1 50 ASN H 1 50 ASN HA . . 2.900 2.278 2.276 2.283 . 0 0 "[ . 1 . 2]" 1
507 1 50 ASN H 1 51 ALA H . . 3.730 2.678 2.635 2.789 . 0 0 "[ . 1 . 2]" 1
508 1 50 ASN H 1 51 ALA MB . . 5.500 4.315 4.230 4.501 . 0 0 "[ . 1 . 2]" 1
509 1 50 ASN HA 1 51 ALA H . . 3.500 3.159 2.996 3.217 . 0 0 "[ . 1 . 2]" 1
510 1 50 ASN HB3 1 51 ALA H . . 5.500 4.006 3.753 4.529 . 0 0 "[ . 1 . 2]" 1
511 1 50 ASN HD22 1 51 ALA H . . 4.640 3.876 3.645 4.379 . 0 0 "[ . 1 . 2]" 1
512 1 50 ASN HD22 1 51 ALA MB . . 4.360 4.196 4.081 4.390 0.030 12 0 "[ . 1 . 2]" 1
513 1 51 ALA H 1 51 ALA MB . . 3.400 2.118 2.038 2.364 . 0 0 "[ . 1 . 2]" 1
514 1 51 ALA H 1 52 VAL H . . 4.750 4.590 4.535 4.614 . 0 0 "[ . 1 . 2]" 1
515 1 51 ALA HA 1 52 VAL H . . 2.860 2.223 2.211 2.246 . 0 0 "[ . 1 . 2]" 1
516 1 51 ALA MB 1 52 VAL H . . 4.200 2.892 2.755 2.948 . 0 0 "[ . 1 . 2]" 1
517 1 52 VAL H 1 52 VAL HB . . 3.600 2.844 2.553 3.655 0.055 2 0 "[ . 1 . 2]" 1
518 1 52 VAL HB 1 53 ASP H . . 5.080 3.425 2.493 3.942 . 0 0 "[ . 1 . 2]" 1
519 1 53 ASP H 1 53 ASP HB2 . . 4.180 3.223 2.904 3.639 . 0 0 "[ . 1 . 2]" 1
520 1 53 ASP H 1 53 ASP HB3 . . 3.790 3.241 2.679 3.592 . 0 0 "[ . 1 . 2]" 1
521 1 53 ASP HA 1 54 CYS H . . 2.830 2.207 2.193 2.220 . 0 0 "[ . 1 . 2]" 1
522 1 53 ASP HA 1 54 CYS HA . . 4.370 4.339 4.335 4.343 . 0 0 "[ . 1 . 2]" 1
523 1 54 CYS H 1 54 CYS HB2 . . 4.130 2.889 2.867 2.914 . 0 0 "[ . 1 . 2]" 1
524 1 54 CYS H 1 54 CYS HB3 . . 3.790 3.802 3.785 3.837 0.047 15 0 "[ . 1 . 2]" 1
525 1 54 CYS H 1 55 ASP H . . 4.810 4.008 3.974 4.046 . 0 0 "[ . 1 . 2]" 1
526 1 54 CYS HA 1 55 ASP HB2 . . 4.930 4.212 4.184 4.230 . 0 0 "[ . 1 . 2]" 1
527 1 54 CYS HB3 1 55 ASP H . . 4.660 3.507 3.444 3.556 . 0 0 "[ . 1 . 2]" 1
528 1 55 ASP H 1 55 ASP HB2 . . 4.060 3.148 3.126 3.171 . 0 0 "[ . 1 . 2]" 1
529 1 55 ASP H 1 55 ASP HB3 . . 3.780 3.837 3.773 3.858 0.078 3 0 "[ . 1 . 2]" 1
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