NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385649 |
1l4w   |
4195 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1l4w
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 963
_Distance_constraint_stats_list.Viol_count 122
_Distance_constraint_stats_list.Viol_total 6.484
_Distance_constraint_stats_list.Viol_max 0.256
_Distance_constraint_stats_list.Viol_rms 0.0238
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0531
_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 ILE 0.180 0.092 1 0 "[ ]"
1 2 VAL 0.160 0.102 1 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 HIS 0.206 0.075 1 0 "[ ]"
1 5 THR 0.070 0.070 1 0 "[ ]"
1 6 THR 0.539 0.256 1 0 "[ ]"
1 7 ALA 0.128 0.128 1 0 "[ ]"
1 8 THR 0.260 0.124 1 0 "[ ]"
1 9 SER 0.062 0.062 1 0 "[ ]"
1 10 PRO 0.116 0.098 1 0 "[ ]"
1 11 ILE 0.300 0.098 1 0 "[ ]"
1 12 SER 0.203 0.129 1 0 "[ ]"
1 13 ALA 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 THR 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 17 PRO 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.000 0.000 . 0 "[ ]"
1 20 GLU 0.086 0.051 1 0 "[ ]"
1 21 ASN 0.106 0.054 1 0 "[ ]"
1 22 LEU 0.116 0.054 1 0 "[ ]"
1 23 CYS 0.159 0.101 1 0 "[ ]"
1 24 TYR 0.343 0.096 1 0 "[ ]"
1 25 ARG 0.074 0.074 1 0 "[ ]"
1 26 LYS 0.082 0.044 1 0 "[ ]"
1 27 MET 0.013 0.013 1 0 "[ ]"
1 28 TRP 0.363 0.125 1 0 "[ ]"
1 29 CYS 0.044 0.044 1 0 "[ ]"
1 30 ASP 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.138 0.138 1 0 "[ ]"
1 32 PHE 0.303 0.138 1 0 "[ ]"
1 33 CYS 0.123 0.123 1 0 "[ ]"
1 34 SER 0.000 0.000 . 0 "[ ]"
1 35 SER 0.126 0.123 1 0 "[ ]"
1 36 ARG 0.251 0.082 1 0 "[ ]"
1 37 GLY 0.032 0.029 1 0 "[ ]"
1 38 LYS 0.069 0.069 1 0 "[ ]"
1 39 VAL 0.120 0.111 1 0 "[ ]"
1 40 VAL 0.143 0.139 1 0 "[ ]"
1 41 GLU 0.243 0.125 1 0 "[ ]"
1 42 LEU 0.149 0.089 1 0 "[ ]"
1 43 GLY 0.000 0.000 . 0 "[ ]"
1 44 CYS 0.006 0.006 1 0 "[ ]"
1 45 ALA 0.049 0.021 1 0 "[ ]"
1 46 ALA 0.209 0.118 1 0 "[ ]"
1 47 THR 0.237 0.118 1 0 "[ ]"
1 48 CYS 0.094 0.094 1 0 "[ ]"
1 49 PRO 0.000 0.000 . 0 "[ ]"
1 50 SER 0.000 0.000 . 0 "[ ]"
1 51 LYS 0.004 0.004 1 0 "[ ]"
1 52 LYS 0.105 0.074 1 0 "[ ]"
1 54 TYR 0.106 0.085 1 0 "[ ]"
1 55 GLU 0.219 0.085 1 0 "[ ]"
1 56 GLU 0.020 0.020 1 0 "[ ]"
1 57 VAL 0.035 0.035 1 0 "[ ]"
1 58 THR 0.031 0.031 1 0 "[ ]"
1 59 CYS 0.031 0.031 1 0 "[ ]"
1 60 CYS 0.031 0.023 1 0 "[ ]"
1 61 SER 0.000 0.000 . 0 "[ ]"
1 62 THR 0.151 0.128 1 0 "[ ]"
1 63 ASP 0.137 0.102 1 0 "[ ]"
1 64 LYS 0.280 0.092 1 0 "[ ]"
1 65 CYS 0.222 0.128 1 0 "[ ]"
1 66 ASN 0.294 0.101 1 0 "[ ]"
1 67 PRO 0.100 0.081 1 0 "[ ]"
1 68 HIS 0.246 0.098 1 0 "[ ]"
1 69 PRO 0.000 0.000 . 0 "[ ]"
1 70 LYS 0.121 0.064 1 0 "[ ]"
1 71 GLN 0.128 0.058 1 0 "[ ]"
1 72 ARG 0.165 0.102 1 0 "[ ]"
1 73 PRO 0.000 0.000 . 0 "[ ]"
1 74 GLY 0.000 0.000 . 0 "[ ]"
2 2 GLU 0.000 0.000 . 0 "[ ]"
2 3 ARG 0.009 0.009 1 0 "[ ]"
2 4 GLY 0.000 0.000 . 0 "[ ]"
2 5 TRP 0.180 0.099 1 0 "[ ]"
2 6 LYS 0.385 0.129 1 0 "[ ]"
2 7 HIS 0.104 0.104 1 0 "[ ]"
2 8 TRP 0.656 0.097 1 0 "[ ]"
2 9 VAL 0.202 0.097 1 0 "[ ]"
2 10 TYR 0.312 0.098 1 0 "[ ]"
2 11 TYR 0.206 0.084 1 0 "[ ]"
2 12 THR 0.408 0.171 1 0 "[ ]"
2 13 CYS 0.457 0.139 1 0 "[ ]"
2 14 CYS 0.195 0.171 1 0 "[ ]"
2 15 PRO 0.011 0.011 1 0 "[ ]"
2 16 ASP 0.000 0.000 . 0 "[ ]"
2 17 THR 0.040 0.040 1 0 "[ ]"
2 18 PRO 0.000 0.000 . 0 "[ ]"
2 19 TYR 0.381 0.169 1 0 "[ ]"
2 20 LEU 0.139 0.088 1 0 "[ ]"
2 21 ASP 0.000 0.000 . 0 "[ ]"
2 22 ILE 0.000 0.000 . 0 "[ ]"
2 23 THR 0.011 0.011 1 0 "[ ]"
2 24 GLU 0.000 0.000 . 0 "[ ]"
2 25 GLU 0.000 0.000 . 0 "[ ]"
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 36 ARG QB 1 37 GLY H 2.800 . 3.640 1.771 1.771 1.771 0.029 1 0 "[ ]" 1
2 1 1 ILE HA 1 64 LYS H 4.250 . 5.525 5.617 5.617 5.617 0.092 1 0 "[ ]" 1
3 1 1 ILE HB 1 64 LYS H 3.890 . 5.057 5.070 5.070 5.070 0.013 1 0 "[ ]" 1
4 1 1 ILE QG 1 64 LYS H 4.060 . 5.278 3.246 3.246 3.246 . 0 0 "[ ]" 1
5 1 11 ILE HA 2 10 TYR QE 4.340 . 5.642 2.531 2.531 2.531 . 0 0 "[ ]" 1
6 1 11 ILE H 1 11 ILE HB 2.580 . 3.354 2.693 2.693 2.693 . 0 0 "[ ]" 1
7 1 11 ILE HB 1 12 SER H 3.840 . 4.992 3.983 3.983 3.983 . 0 0 "[ ]" 1
8 1 11 ILE H 1 11 ILE QG 3.050 . 3.965 2.151 2.151 2.151 . 0 0 "[ ]" 1
9 1 11 ILE QG 1 12 SER H 2.750 . 3.575 2.476 2.476 2.476 . 0 0 "[ ]" 1
10 1 11 ILE QG 2 10 TYR QE 3.450 . 4.225 1.851 1.851 1.851 . 0 0 "[ ]" 1
11 1 11 ILE QG 1 68 HIS H 3.470 . 4.511 4.523 4.523 4.523 0.012 1 0 "[ ]" 1
12 1 10 PRO HA 1 11 ILE H 2.640 . 3.432 2.747 2.747 2.747 . 0 0 "[ ]" 1
13 1 10 PRO QB 1 11 ILE H 2.880 . 3.744 2.023 2.023 2.023 . 0 0 "[ ]" 1
14 1 10 PRO QD 1 11 ILE H 3.180 . 4.134 4.232 4.232 4.232 0.098 1 0 "[ ]" 1
15 1 10 PRO QG 1 11 ILE H 2.780 . 3.614 3.632 3.632 3.632 0.018 1 0 "[ ]" 1
16 1 11 ILE H 2 8 TRP HD1 4.600 . 5.980 6.010 6.010 6.010 0.030 1 0 "[ ]" 1
17 1 11 ILE H 2 8 TRP HH2 4.250 . 5.525 5.597 5.597 5.597 0.072 1 0 "[ ]" 1
18 1 12 SER HA 1 13 ALA H 2.510 . 3.263 2.307 2.307 2.307 . 0 0 "[ ]" 1
19 1 12 SER H 1 12 SER QB 2.550 . 3.315 2.948 2.948 2.948 . 0 0 "[ ]" 1
20 1 11 ILE HA 1 12 SER H 4.240 . 5.512 2.241 2.241 2.241 . 0 0 "[ ]" 1
21 1 11 ILE H 1 12 SER H 3.820 . 4.966 4.617 4.617 4.617 . 0 0 "[ ]" 1
22 1 12 SER H 1 13 ALA H 4.090 . 5.317 4.575 4.575 4.575 . 0 0 "[ ]" 1
23 1 12 SER H 2 6 LYS QD 4.250 . 5.525 4.589 4.589 4.589 . 0 0 "[ ]" 1
24 1 12 SER H 2 6 LYS QG 4.040 . 5.252 5.381 5.381 5.381 0.129 1 0 "[ ]" 1
25 1 4 HIS HA 1 12 SER H 3.950 . 5.135 5.210 5.210 5.210 0.075 1 0 "[ ]" 1
26 1 6 THR HA 1 12 SER H 4.160 . 5.408 2.947 2.947 2.947 . 0 0 "[ ]" 1
27 1 13 ALA HA 1 14 VAL H 2.480 . 3.224 2.135 2.135 2.135 . 0 0 "[ ]" 1
28 1 13 ALA H 1 13 ALA MB 2.460 . 3.198 2.701 2.701 2.701 . 0 0 "[ ]" 1
29 1 12 SER QB 1 13 ALA H 2.700 . 3.510 2.757 2.757 2.757 . 0 0 "[ ]" 1
30 1 5 THR MG 1 13 ALA H 4.000 . 5.200 3.435 3.435 3.435 . 0 0 "[ ]" 1
31 1 14 VAL H 1 14 VAL HA 3.000 . 3.900 2.927 2.927 2.927 . 0 0 "[ ]" 1
32 1 14 VAL HA 1 15 THR H 2.200 . 2.860 2.411 2.411 2.411 . 0 0 "[ ]" 1
33 1 14 VAL H 1 14 VAL HB 3.520 . 4.576 3.852 3.852 3.852 . 0 0 "[ ]" 1
34 1 14 VAL HB 1 15 THR H 2.610 . 3.393 2.339 2.339 2.339 . 0 0 "[ ]" 1
35 1 14 VAL QG 1 15 THR H 3.700 . 4.810 3.151 3.151 3.151 . 0 0 "[ ]" 1
36 1 13 ALA MB 1 14 VAL H 2.660 . 3.458 3.287 3.287 3.287 . 0 0 "[ ]" 1
37 1 13 ALA H 1 14 VAL H 4.140 . 5.382 4.042 4.042 4.042 . 0 0 "[ ]" 1
38 1 14 VAL H 1 14 VAL QG 3.050 . 3.965 2.249 2.249 2.249 . 0 0 "[ ]" 1
39 1 3 CYS QB 1 14 VAL H 4.440 . 5.772 3.497 3.497 3.497 . 0 0 "[ ]" 1
40 1 4 HIS HA 1 14 VAL H 3.280 . 4.264 3.538 3.538 3.538 . 0 0 "[ ]" 1
41 1 4 HIS QB 1 14 VAL H 4.490 . 5.837 5.472 5.472 5.472 . 0 0 "[ ]" 1
42 1 15 THR HA 1 16 CYS H 2.200 . 2.860 2.221 2.221 2.221 . 0 0 "[ ]" 1
43 1 3 CYS H 1 15 THR HA 3.270 . 4.251 3.271 3.271 3.271 . 0 0 "[ ]" 1
44 1 15 THR H 1 15 THR HB 2.470 . 3.211 2.336 2.336 2.336 . 0 0 "[ ]" 1
45 1 15 THR HB 1 16 CYS H 3.410 . 4.433 4.163 4.163 4.163 . 0 0 "[ ]" 1
46 1 15 THR H 1 15 THR MG 2.920 . 3.796 3.719 3.719 3.719 . 0 0 "[ ]" 1
47 1 15 THR MG 1 16 CYS H 2.620 . 3.406 2.191 2.191 2.191 . 0 0 "[ ]" 1
48 1 3 CYS H 1 15 THR MG 4.230 . 5.499 5.127 5.127 5.127 . 0 0 "[ ]" 1
49 1 14 VAL H 1 15 THR H 4.010 . 5.213 4.422 4.422 4.422 . 0 0 "[ ]" 1
50 1 15 THR H 1 16 CYS H 3.550 . 4.615 4.540 4.540 4.540 . 0 0 "[ ]" 1
51 1 16 CYS H 1 16 CYS HA 2.800 . 3.640 2.914 2.914 2.914 . 0 0 "[ ]" 1
52 1 16 CYS H 1 16 CYS QB 2.730 . 3.549 2.656 2.656 2.656 . 0 0 "[ ]" 1
53 1 16 CYS H 1 17 PRO QD 3.830 . 4.979 3.997 3.997 3.997 . 0 0 "[ ]" 1
54 2 2 GLU H 2 2 GLU HA 2.820 . 3.666 2.926 2.926 2.926 . 0 0 "[ ]" 1
55 2 2 GLU H 2 2 GLU QB 3.120 . 4.056 2.251 2.251 2.251 . 0 0 "[ ]" 1
56 2 2 GLU QB 2 3 ARG H 3.720 . 4.836 2.060 2.060 2.060 . 0 0 "[ ]" 1
57 2 3 ARG H 2 3 ARG QB 3.540 . 4.602 3.180 3.180 3.180 . 0 0 "[ ]" 1
58 2 3 ARG QB 2 4 GLY H 3.410 . 4.433 3.434 3.434 3.434 . 0 0 "[ ]" 1
59 2 3 ARG H 2 3 ARG QD 3.190 . 4.147 2.363 2.363 2.363 . 0 0 "[ ]" 1
60 2 3 ARG H 2 3 ARG HE 3.980 . 5.174 5.112 5.112 5.112 . 0 0 "[ ]" 1
61 2 3 ARG H 2 3 ARG QG 2.870 . 3.731 3.740 3.740 3.740 0.009 1 0 "[ ]" 1
62 2 3 ARG HA 2 4 GLY H 2.780 . 3.614 2.141 2.141 2.141 . 0 0 "[ ]" 1
63 2 3 ARG QG 2 4 GLY H 3.580 . 4.654 3.858 3.858 3.858 . 0 0 "[ ]" 1
64 2 5 TRP HA 2 6 LYS H 2.550 . 3.315 3.352 3.352 3.352 0.037 1 0 "[ ]" 1
65 2 5 TRP QB 2 5 TRP HD1 3.040 . 3.952 2.503 2.503 2.503 . 0 0 "[ ]" 1
66 2 5 TRP H 2 5 TRP QB 3.090 . 4.017 3.114 3.114 3.114 . 0 0 "[ ]" 1
67 2 5 TRP HE1 2 7 HIS QB 4.530 . 5.889 5.079 5.079 5.079 . 0 0 "[ ]" 1
68 2 5 TRP HA 2 5 TRP HE3 3.600 . 4.680 3.709 3.709 3.709 . 0 0 "[ ]" 1
69 1 8 THR HA 2 5 TRP HE3 4.150 . 5.395 4.308 4.308 4.308 . 0 0 "[ ]" 1
70 1 8 THR HB 2 5 TRP HE3 4.350 . 5.655 5.754 5.754 5.754 0.099 1 0 "[ ]" 1
71 2 4 GLY H 2 5 TRP H 3.530 . 4.589 3.583 3.583 3.583 . 0 0 "[ ]" 1
72 2 5 TRP H 2 5 TRP HD1 3.430 . 4.459 4.477 4.477 4.477 0.018 1 0 "[ ]" 1
73 2 5 TRP H 2 5 TRP HZ2 4.080 . 5.304 5.254 5.254 5.254 . 0 0 "[ ]" 1
74 2 6 LYS H 2 6 LYS QB 3.220 . 4.186 2.586 2.586 2.586 . 0 0 "[ ]" 1
75 2 6 LYS QD 2 7 HIS H 3.940 . 5.122 5.226 5.226 5.226 0.104 1 0 "[ ]" 1
76 2 6 LYS H 2 6 LYS QG 3.520 . 4.576 3.942 3.942 3.942 . 0 0 "[ ]" 1
77 2 5 TRP QB 2 6 LYS H 3.320 . 4.316 1.773 1.773 1.773 0.027 1 0 "[ ]" 1
78 2 5 TRP HD1 2 6 LYS H 3.920 . 5.096 4.330 4.330 4.330 . 0 0 "[ ]" 1
79 2 6 LYS H 2 7 HIS H 4.120 . 5.356 3.974 3.974 3.974 . 0 0 "[ ]" 1
80 2 7 HIS HA 2 7 HIS HD1 3.420 . 4.446 3.059 3.059 3.059 . 0 0 "[ ]" 1
81 2 7 HIS HA 2 8 TRP H 2.610 . 3.393 2.175 2.175 2.175 . 0 0 "[ ]" 1
82 2 7 HIS H 2 7 HIS QB 3.460 . 4.498 2.701 2.701 2.701 . 0 0 "[ ]" 1
83 2 7 HIS QB 2 8 TRP H 3.410 . 4.433 3.786 3.786 3.786 . 0 0 "[ ]" 1
84 2 7 HIS H 2 7 HIS HD1 3.900 . 5.070 4.554 4.554 4.554 . 0 0 "[ ]" 1
85 2 7 HIS HD1 2 9 VAL QG 3.520 . 4.576 2.833 2.833 2.833 . 0 0 "[ ]" 1
86 2 6 LYS HA 2 7 HIS H 2.620 . 3.406 2.189 2.189 2.189 . 0 0 "[ ]" 1
87 2 8 TRP HA 2 8 TRP HE3 2.900 . 3.770 3.287 3.287 3.287 . 0 0 "[ ]" 1
88 2 8 TRP HA 2 8 TRP HZ3 4.000 . 5.200 5.283 5.283 5.283 0.083 1 0 "[ ]" 1
89 2 8 TRP HA 2 9 VAL H 2.710 . 3.523 2.359 2.359 2.359 . 0 0 "[ ]" 1
90 2 8 TRP H 2 8 TRP QB 3.230 . 4.199 2.549 2.549 2.549 . 0 0 "[ ]" 1
91 2 8 TRP QB 2 8 TRP HZ3 4.460 . 5.798 4.937 4.937 4.937 . 0 0 "[ ]" 1
92 2 8 TRP QB 2 9 VAL H 3.460 . 4.498 2.415 2.415 2.415 . 0 0 "[ ]" 1
93 2 8 TRP QB 2 10 TYR QD 4.300 . 5.317 3.649 3.649 3.649 . 0 0 "[ ]" 1
94 2 8 TRP QB 2 10 TYR QE 3.690 . 4.797 4.229 4.229 4.229 . 0 0 "[ ]" 1
95 2 6 LYS QB 2 8 TRP HD1 3.890 . 5.057 5.146 5.146 5.146 0.089 1 0 "[ ]" 1
96 2 6 LYS QD 2 8 TRP HD1 4.550 . 5.915 4.910 4.910 4.910 . 0 0 "[ ]" 1
97 2 6 LYS QG 2 8 TRP HD1 4.080 . 5.304 3.995 3.995 3.995 . 0 0 "[ ]" 1
98 2 8 TRP HA 2 8 TRP HD1 3.420 . 4.446 3.935 3.935 3.935 . 0 0 "[ ]" 1
99 2 8 TRP QB 2 8 TRP HD1 2.890 . 3.757 2.505 2.505 2.505 . 0 0 "[ ]" 1
100 2 8 TRP HD1 2 20 LEU HG 3.960 . 5.148 4.366 4.366 4.366 . 0 0 "[ ]" 1
101 1 8 THR HA 2 8 TRP HD1 4.390 . 5.707 3.837 3.837 3.837 . 0 0 "[ ]" 1
102 2 6 LYS QG 2 8 TRP HE1 4.210 . 5.473 5.380 5.380 5.380 . 0 0 "[ ]" 1
103 2 8 TRP HE1 2 10 TYR QE 4.040 . 5.252 4.522 4.522 4.522 . 0 0 "[ ]" 1
104 2 8 TRP HE1 2 20 LEU QB 3.690 . 4.797 4.885 4.885 4.885 0.088 1 0 "[ ]" 1
105 2 8 TRP HE1 2 20 LEU HG 3.850 . 5.005 3.058 3.058 3.058 . 0 0 "[ ]" 1
106 1 7 ALA HA 2 8 TRP HE1 4.620 . 6.006 5.326 5.326 5.326 . 0 0 "[ ]" 1
107 1 8 THR HA 2 8 TRP HE1 3.530 . 4.589 4.626 4.626 4.626 0.037 1 0 "[ ]" 1
108 1 8 THR MG 2 8 TRP HE1 4.230 . 5.499 3.411 3.411 3.411 . 0 0 "[ ]" 1
109 1 8 THR H 2 8 TRP HE1 4.460 . 5.798 3.952 3.952 3.952 . 0 0 "[ ]" 1
110 1 9 SER HA 2 8 TRP HE1 4.170 . 5.421 3.530 3.530 3.530 . 0 0 "[ ]" 1
111 1 9 SER QB 2 8 TRP HE1 3.890 . 5.057 4.341 4.341 4.341 . 0 0 "[ ]" 1
112 1 9 SER H 2 8 TRP HE1 3.750 . 4.875 3.965 3.965 3.965 . 0 0 "[ ]" 1
113 2 8 TRP HE3 2 9 VAL H 3.640 . 4.732 1.703 1.703 1.703 0.097 1 0 "[ ]" 1
114 2 7 HIS HD1 2 8 TRP H 4.270 . 5.551 2.559 2.559 2.559 . 0 0 "[ ]" 1
115 2 7 HIS H 2 8 TRP H 3.540 . 4.602 4.200 4.200 4.200 . 0 0 "[ ]" 1
116 2 8 TRP H 2 8 TRP HD1 3.470 . 4.511 4.468 4.468 4.468 . 0 0 "[ ]" 1
117 2 8 TRP H 2 9 VAL H 4.410 . 5.733 4.378 4.378 4.378 . 0 0 "[ ]" 1
118 2 8 TRP HZ2 2 20 LEU HG 3.950 . 5.135 2.961 2.961 2.961 . 0 0 "[ ]" 1
119 1 9 SER QB 2 8 TRP HZ2 3.730 . 4.849 4.703 4.703 4.703 . 0 0 "[ ]" 1
120 2 8 TRP HZ3 2 9 VAL H 4.560 . 5.928 3.936 3.936 3.936 . 0 0 "[ ]" 1
121 2 8 TRP HZ3 2 20 LEU QB 3.280 . 4.264 3.860 3.860 3.860 . 0 0 "[ ]" 1
122 2 8 TRP HZ3 2 20 LEU HG 3.760 . 4.888 4.939 4.939 4.939 0.051 1 0 "[ ]" 1
123 2 8 TRP HZ3 2 20 LEU H 3.800 . 4.940 4.229 4.229 4.229 . 0 0 "[ ]" 1
124 2 9 VAL H 2 9 VAL HB 3.270 . 4.251 3.211 3.211 3.211 . 0 0 "[ ]" 1
125 2 9 VAL HB 2 10 TYR H 4.030 . 5.239 4.319 4.319 4.319 . 0 0 "[ ]" 1
126 2 9 VAL HB 2 19 TYR QE 4.040 . 5.252 5.273 5.273 5.273 0.021 1 0 "[ ]" 1
127 2 9 VAL H 2 9 VAL QG 3.220 . 4.186 2.759 2.759 2.759 . 0 0 "[ ]" 1
128 2 9 VAL QG 2 10 TYR H 3.680 . 4.381 3.280 3.280 3.280 . 0 0 "[ ]" 1
129 2 9 VAL QG 2 11 TYR H 3.730 . 4.849 4.495 4.495 4.495 . 0 0 "[ ]" 1
130 2 9 VAL H 2 20 LEU HA 3.890 . 5.057 3.580 3.580 3.580 . 0 0 "[ ]" 1
131 2 9 VAL H 2 20 LEU HG 4.520 . 5.876 5.530 5.530 5.530 . 0 0 "[ ]" 1
132 2 9 VAL H 2 21 ASP H 4.540 . 5.902 4.640 4.640 4.640 . 0 0 "[ ]" 1
133 2 10 TYR HA 2 11 TYR H 2.950 . 3.835 2.144 2.144 2.144 . 0 0 "[ ]" 1
134 2 10 TYR QB 2 10 TYR QD 2.800 . 3.640 2.159 2.159 2.159 . 0 0 "[ ]" 1
135 2 10 TYR QB 2 10 TYR QE 3.350 . 4.355 3.941 3.941 3.941 . 0 0 "[ ]" 1
136 2 10 TYR H 2 10 TYR QB 3.330 . 4.329 2.227 2.227 2.227 . 0 0 "[ ]" 1
137 2 10 TYR QB 2 11 TYR H 3.680 . 4.784 3.454 3.454 3.454 . 0 0 "[ ]" 1
138 1 11 ILE HB 2 10 TYR QD 4.570 . 5.941 5.988 5.988 5.988 0.047 1 0 "[ ]" 1
139 1 11 ILE MD 2 10 TYR QD 4.180 . 5.434 4.657 4.657 4.657 . 0 0 "[ ]" 1
140 2 8 TRP HD1 2 10 TYR QD 4.420 . 5.746 5.793 5.793 5.793 0.047 1 0 "[ ]" 1
141 2 10 TYR HA 2 10 TYR QD 3.340 . 4.342 2.152 2.152 2.152 . 0 0 "[ ]" 1
142 2 10 TYR H 2 10 TYR QD 3.290 . 4.277 3.693 3.693 3.693 . 0 0 "[ ]" 1
143 1 40 VAL HB 2 10 TYR QD 3.680 . 4.784 4.297 4.297 4.297 . 0 0 "[ ]" 1
144 1 40 VAL QG 2 10 TYR QD 4.240 . 5.512 4.109 4.109 4.109 . 0 0 "[ ]" 1
145 1 42 LEU QD 2 10 TYR QD 3.920 . 5.096 3.946 3.946 3.946 . 0 0 "[ ]" 1
146 1 6 THR HB 2 10 TYR QD 2.680 . 3.484 2.566 2.566 2.566 . 0 0 "[ ]" 1
147 1 6 THR MG 2 10 TYR QD 2.870 . 3.731 1.769 1.769 1.769 0.031 1 0 "[ ]" 1
148 1 68 HIS HD1 2 10 TYR QD 3.590 . 4.121 3.677 3.677 3.677 . 0 0 "[ ]" 1
149 1 10 PRO HA 2 10 TYR QE 3.860 . 5.018 4.515 4.515 4.515 . 0 0 "[ ]" 1
150 1 11 ILE HB 2 10 TYR QE 3.860 . 5.018 4.179 4.179 4.179 . 0 0 "[ ]" 1
151 1 40 VAL QG 2 10 TYR QE 4.540 . 5.902 5.595 5.595 5.595 . 0 0 "[ ]" 1
152 1 42 LEU QD 2 10 TYR QE 3.600 . 4.680 4.438 4.438 4.438 . 0 0 "[ ]" 1
153 1 42 LEU HG 2 10 TYR QE 4.040 . 5.252 5.341 5.341 5.341 0.089 1 0 "[ ]" 1
154 1 6 THR HB 2 10 TYR QE 3.300 . 4.290 3.847 3.847 3.847 . 0 0 "[ ]" 1
155 1 11 ILE H 2 10 TYR HE2 3.710 . 4.823 3.725 3.725 3.725 . 0 0 "[ ]" 1
156 2 10 TYR H 2 10 TYR HE2 4.600 . 5.980 5.940 5.940 5.940 . 0 0 "[ ]" 1
157 2 9 VAL HA 2 10 TYR H 2.710 . 3.523 2.215 2.215 2.215 . 0 0 "[ ]" 1
158 2 9 VAL H 2 10 TYR H 4.440 . 5.772 3.507 3.507 3.507 . 0 0 "[ ]" 1
159 1 39 VAL QG 2 10 TYR H 3.900 . 5.070 3.920 3.920 3.920 . 0 0 "[ ]" 1
160 1 40 VAL HB 2 10 TYR H 4.550 . 5.915 3.601 3.601 3.601 . 0 0 "[ ]" 1
161 1 6 THR HB 2 10 TYR H 4.560 . 5.928 3.723 3.723 3.723 . 0 0 "[ ]" 1
162 1 6 THR MG 2 10 TYR H 4.290 . 5.577 3.654 3.654 3.654 . 0 0 "[ ]" 1
163 1 19 GLY H 1 19 GLY QA 2.160 . 2.808 2.206 2.206 2.206 . 0 0 "[ ]" 1
164 1 19 GLY QA 1 20 GLU H 3.490 . 4.121 2.818 2.818 2.818 . 0 0 "[ ]" 1
165 1 19 GLY QA 1 21 ASN QD 3.790 . 4.927 2.580 2.580 2.580 . 0 0 "[ ]" 1
166 1 19 GLY H 1 20 GLU H 2.770 . 3.601 2.593 2.593 2.593 . 0 0 "[ ]" 1
167 1 19 GLY H 1 21 ASN QD 3.950 . 5.135 4.970 4.970 4.970 . 0 0 "[ ]" 1
168 1 36 ARG QB 2 11 TYR QD 3.100 . 4.030 2.409 2.409 2.409 . 0 0 "[ ]" 1
169 1 36 ARG QD 2 11 TYR QD 2.800 . 3.640 3.654 3.654 3.654 0.014 1 0 "[ ]" 1
170 1 36 ARG QG 2 11 TYR QD 3.400 . 4.420 4.398 4.398 4.398 . 0 0 "[ ]" 1
171 1 36 ARG QG 2 11 TYR QE 2.800 . 3.640 3.694 3.694 3.694 0.054 1 0 "[ ]" 1
172 2 11 TYR HA 2 12 THR H 2.680 . 3.484 2.214 2.214 2.214 . 0 0 "[ ]" 1
173 2 11 TYR QB 2 11 TYR QE 4.200 . 5.460 3.961 3.961 3.961 . 0 0 "[ ]" 1
174 2 11 TYR H 2 11 TYR QB 3.110 . 4.043 2.509 2.509 2.509 . 0 0 "[ ]" 1
175 2 11 TYR QB 2 12 THR H 3.210 . 4.173 3.188 3.188 3.188 . 0 0 "[ ]" 1
176 2 9 VAL HB 2 11 TYR QD 4.500 . 5.850 3.741 3.741 3.741 . 0 0 "[ ]" 1
177 2 9 VAL QG 2 11 TYR QD 4.520 . 5.876 2.860 2.860 2.860 . 0 0 "[ ]" 1
178 2 10 TYR HA 2 11 TYR QD 3.100 . 4.030 2.815 2.815 2.815 . 0 0 "[ ]" 1
179 2 10 TYR QB 2 11 TYR QD 4.250 . 5.525 4.298 4.298 4.298 . 0 0 "[ ]" 1
180 2 11 TYR QB 2 11 TYR QD 2.850 . 3.705 2.226 2.226 2.226 . 0 0 "[ ]" 1
181 2 11 TYR H 2 11 TYR QD 3.400 . 4.420 2.025 2.025 2.025 . 0 0 "[ ]" 1
182 2 11 TYR QD 2 12 THR H 4.340 . 5.642 4.712 4.712 4.712 . 0 0 "[ ]" 1
183 2 11 TYR QD 2 19 TYR QB 3.880 . 5.044 3.566 3.566 3.566 . 0 0 "[ ]" 1
184 2 11 TYR QD 2 19 TYR QE 3.070 . 3.991 3.182 3.182 3.182 . 0 0 "[ ]" 1
185 1 39 VAL HA 2 11 TYR QD 3.510 . 4.563 3.729 3.729 3.729 . 0 0 "[ ]" 1
186 1 39 VAL QG 2 11 TYR QD 4.180 . 5.434 3.560 3.560 3.560 . 0 0 "[ ]" 1
187 1 39 VAL H 2 11 TYR QD 4.210 . 5.473 5.476 5.476 5.476 0.003 1 0 "[ ]" 1
188 1 40 VAL H 2 11 TYR QD 4.200 . 5.460 4.157 4.157 4.157 . 0 0 "[ ]" 1
189 2 9 VAL QG 2 11 TYR HD1 3.820 . 4.966 2.876 2.876 2.876 . 0 0 "[ ]" 1
190 2 9 VAL QG 2 11 TYR HD2 3.820 . 4.966 5.050 5.050 5.050 0.084 1 0 "[ ]" 1
191 2 10 TYR HA 2 11 TYR QE 3.830 . 4.979 4.423 4.423 4.423 . 0 0 "[ ]" 1
192 2 11 TYR QE 2 19 TYR QE 2.270 . 2.951 3.002 3.002 3.002 0.051 1 0 "[ ]" 1
193 2 12 THR H 2 12 THR HB 2.990 . 3.887 3.635 3.635 3.635 . 0 0 "[ ]" 1
194 2 12 THR HB 2 14 CYS H 4.050 . 5.265 5.436 5.436 5.436 0.171 1 0 "[ ]" 1
195 1 70 LYS H 2 12 THR HB 4.230 . 5.499 3.932 3.932 3.932 . 0 0 "[ ]" 1
196 2 12 THR H 2 12 THR MG 2.780 . 3.614 1.891 1.891 1.891 . 0 0 "[ ]" 1
197 1 38 LYS H 2 12 THR MG 3.020 . 3.926 3.995 3.995 3.995 0.069 1 0 "[ ]" 1
198 1 70 LYS H 2 12 THR MG 4.430 . 5.759 4.310 4.310 4.310 . 0 0 "[ ]" 1
199 1 37 GLY QA 2 12 THR H 4.140 . 5.382 4.344 4.344 4.344 . 0 0 "[ ]" 1
200 1 39 VAL HA 2 12 THR H 3.670 . 4.771 3.732 3.732 3.732 . 0 0 "[ ]" 1
201 1 39 VAL HB 2 12 THR H 4.500 . 5.850 5.961 5.961 5.961 0.111 1 0 "[ ]" 1
202 1 40 VAL HB 2 12 THR H 3.900 . 5.070 4.626 4.626 4.626 . 0 0 "[ ]" 1
203 2 12 THR HA 2 13 CYS H 3.580 . 4.654 2.111 2.111 2.111 . 0 0 "[ ]" 1
204 2 12 THR HB 2 13 CYS H 2.460 . 3.198 3.232 3.232 3.232 0.034 1 0 "[ ]" 1
205 2 12 THR MG 2 13 CYS H 3.260 . 4.238 4.249 4.249 4.249 0.011 1 0 "[ ]" 1
206 2 12 THR H 2 13 CYS H 3.450 . 4.485 4.498 4.498 4.498 0.013 1 0 "[ ]" 1
207 2 13 CYS H 2 13 CYS QB 2.980 . 3.874 3.235 3.235 3.235 . 0 0 "[ ]" 1
208 2 13 CYS H 2 14 CYS QB 4.500 . 5.850 5.129 5.129 5.129 . 0 0 "[ ]" 1
209 2 13 CYS H 2 15 PRO QD 3.800 . 4.940 4.951 4.951 4.951 0.011 1 0 "[ ]" 1
210 1 68 HIS HD1 2 13 CYS H 3.830 . 4.979 5.007 5.007 5.007 0.028 1 0 "[ ]" 1
211 1 69 PRO QB 2 13 CYS H 4.150 . 5.395 5.327 5.327 5.327 . 0 0 "[ ]" 1
212 1 69 PRO QG 2 13 CYS H 4.470 . 5.811 5.026 5.026 5.026 . 0 0 "[ ]" 1
213 1 70 LYS HA 2 13 CYS H 3.570 . 4.641 4.705 4.705 4.705 0.064 1 0 "[ ]" 1
214 1 70 LYS QB 2 13 CYS H 2.720 . 3.536 2.151 2.151 2.151 . 0 0 "[ ]" 1
215 1 70 LYS QE 2 13 CYS H 3.070 . 3.991 3.616 3.616 3.616 . 0 0 "[ ]" 1
216 1 70 LYS QG 2 13 CYS H 3.230 . 4.199 1.913 1.913 1.913 . 0 0 "[ ]" 1
217 1 70 LYS H 2 13 CYS H 3.160 . 4.108 4.148 4.148 4.148 0.040 1 0 "[ ]" 1
218 1 71 GLN QG 2 13 CYS H 4.220 . 5.486 5.371 5.371 5.371 . 0 0 "[ ]" 1
219 1 71 GLN H 2 13 CYS H 4.000 . 5.200 5.234 5.234 5.234 0.034 1 0 "[ ]" 1
220 2 14 CYS HA 2 16 ASP H 3.540 . 4.602 3.737 3.737 3.737 . 0 0 "[ ]" 1
221 2 14 CYS HA 2 17 THR H 4.080 . 5.304 4.646 4.646 4.646 . 0 0 "[ ]" 1
222 2 14 CYS H 2 14 CYS QB 3.310 . 4.303 3.152 3.152 3.152 . 0 0 "[ ]" 1
223 2 11 TYR QB 2 14 CYS H 4.120 . 5.356 3.899 3.899 3.899 . 0 0 "[ ]" 1
224 2 12 THR MG 2 14 CYS H 4.560 . 5.928 5.638 5.638 5.638 . 0 0 "[ ]" 1
225 2 13 CYS HA 2 14 CYS H 4.070 . 5.291 3.462 3.462 3.462 . 0 0 "[ ]" 1
226 2 13 CYS QB 2 14 CYS H 3.850 . 5.005 2.642 2.642 2.642 . 0 0 "[ ]" 1
227 2 13 CYS H 2 14 CYS H 3.550 . 4.615 2.467 2.467 2.467 . 0 0 "[ ]" 1
228 2 15 PRO QB 2 17 THR H 4.500 . 5.785 4.667 4.667 4.667 . 0 0 "[ ]" 1
229 2 16 ASP H 2 16 ASP HA 2.910 . 3.783 2.891 2.891 2.891 . 0 0 "[ ]" 1
230 2 16 ASP HA 2 17 THR H 3.300 . 4.290 3.286 3.286 3.286 . 0 0 "[ ]" 1
231 2 16 ASP H 2 16 ASP QB 3.210 . 3.757 2.418 2.418 2.418 . 0 0 "[ ]" 1
232 2 16 ASP QB 2 17 THR H 3.750 . 4.875 3.384 3.384 3.384 . 0 0 "[ ]" 1
233 2 14 CYS QB 2 16 ASP H 4.210 . 5.473 3.304 3.304 3.304 . 0 0 "[ ]" 1
234 2 15 PRO HA 2 16 ASP H 3.320 . 4.316 3.500 3.500 3.500 . 0 0 "[ ]" 1
235 2 15 PRO QB 2 16 ASP H 3.180 . 4.134 3.415 3.415 3.415 . 0 0 "[ ]" 1
236 2 15 PRO QD 2 16 ASP H 3.720 . 4.836 1.963 1.963 1.963 . 0 0 "[ ]" 1
237 2 15 PRO QG 2 16 ASP H 3.560 . 4.628 2.410 2.410 2.410 . 0 0 "[ ]" 1
238 2 16 ASP H 2 17 THR HA 3.940 . 5.122 5.063 5.063 5.063 . 0 0 "[ ]" 1
239 2 16 ASP H 2 17 THR MG 3.790 . 4.927 3.399 3.399 3.399 . 0 0 "[ ]" 1
240 2 17 THR H 2 17 THR HB 3.270 . 4.251 3.810 3.810 3.810 . 0 0 "[ ]" 1
241 2 14 CYS QB 2 17 THR H 3.750 . 4.875 2.829 2.829 2.829 . 0 0 "[ ]" 1
242 2 16 ASP H 2 17 THR H 2.620 . 3.406 2.492 2.492 2.492 . 0 0 "[ ]" 1
243 2 17 THR H 2 17 THR MG 3.520 . 4.576 2.525 2.525 2.525 . 0 0 "[ ]" 1
244 2 10 TYR QE 2 18 PRO HA 3.730 . 4.849 3.508 3.508 3.508 . 0 0 "[ ]" 1
245 2 10 TYR QE 2 18 PRO QB 3.830 . 4.979 1.933 1.933 1.933 . 0 0 "[ ]" 1
246 1 36 ARG QD 2 19 TYR QD 3.000 . 3.900 3.971 3.971 3.971 0.071 1 0 "[ ]" 1
247 1 36 ARG QD 2 19 TYR QE 3.400 . 4.420 1.898 1.898 1.898 . 0 0 "[ ]" 1
248 2 19 TYR QB 2 19 TYR QE 2.880 . 3.744 3.913 3.913 3.913 0.169 1 0 "[ ]" 1
249 2 19 TYR H 2 19 TYR QB 2.680 . 3.484 2.613 2.613 2.613 . 0 0 "[ ]" 1
250 2 19 TYR QB 2 20 LEU H 3.780 . 4.498 3.627 3.627 3.627 . 0 0 "[ ]" 1
251 2 11 TYR QD 2 19 TYR QD 2.810 . 3.653 2.878 2.878 2.878 . 0 0 "[ ]" 1
252 2 19 TYR QD 2 20 LEU H 4.020 . 5.226 4.877 4.877 4.877 . 0 0 "[ ]" 1
253 2 9 VAL QG 2 19 TYR QE 3.700 . 4.810 4.635 4.635 4.635 . 0 0 "[ ]" 1
254 2 11 TYR QB 2 19 TYR QE 3.910 . 5.083 2.424 2.424 2.424 . 0 0 "[ ]" 1
255 2 14 CYS QB 2 19 TYR QE 3.790 . 4.927 4.952 4.952 4.952 0.025 1 0 "[ ]" 1
256 2 17 THR HB 2 19 TYR QE 3.820 . 4.966 3.887 3.887 3.887 . 0 0 "[ ]" 1
257 2 17 THR MG 2 19 TYR QE 3.560 . 4.628 4.668 4.668 4.668 0.040 1 0 "[ ]" 1
258 2 19 TYR HA 2 19 TYR QE 4.080 . 5.304 4.886 4.886 4.886 . 0 0 "[ ]" 1
259 2 19 TYR H 2 19 TYR HE1 4.150 . 5.395 4.150 4.150 4.150 . 0 0 "[ ]" 1
260 2 9 VAL HB 2 19 TYR H 3.770 . 4.901 4.058 4.058 4.058 . 0 0 "[ ]" 1
261 2 9 VAL H 2 19 TYR H 3.620 . 4.706 4.090 4.090 4.090 . 0 0 "[ ]" 1
262 2 10 TYR QB 2 19 TYR H 4.070 . 5.291 5.142 5.142 5.142 . 0 0 "[ ]" 1
263 2 11 TYR QD 2 19 TYR H 4.000 . 5.200 3.919 3.919 3.919 . 0 0 "[ ]" 1
264 2 19 TYR H 2 19 TYR QD 3.110 . 4.043 1.796 1.796 1.796 0.004 1 0 "[ ]" 1
265 2 8 TRP HZ3 2 20 LEU HA 3.790 . 4.927 3.962 3.962 3.962 . 0 0 "[ ]" 1
266 2 20 LEU H 2 20 LEU QB 2.900 . 3.770 2.289 2.289 2.289 . 0 0 "[ ]" 1
267 2 20 LEU H 2 20 LEU HG 3.950 . 5.135 4.491 4.491 4.491 . 0 0 "[ ]" 1
268 2 20 LEU HG 2 21 ASP H 3.490 . 4.537 3.073 3.073 3.073 . 0 0 "[ ]" 1
269 2 19 TYR HA 2 20 LEU H 2.580 . 3.354 2.155 2.155 2.155 . 0 0 "[ ]" 1
270 2 19 TYR H 2 20 LEU H 4.440 . 5.772 4.072 4.072 4.072 . 0 0 "[ ]" 1
271 1 2 VAL HA 1 15 THR H 3.850 . 5.005 4.479 4.479 4.479 . 0 0 "[ ]" 1
272 1 2 VAL HA 1 3 CYS H 2.360 . 3.068 2.466 2.466 2.466 . 0 0 "[ ]" 1
273 1 2 VAL HA 1 64 LYS H 4.600 . 5.980 3.893 3.893 3.893 . 0 0 "[ ]" 1
274 1 2 VAL H 1 2 VAL HB 2.730 . 3.549 2.431 2.431 2.431 . 0 0 "[ ]" 1
275 1 2 VAL H 1 2 VAL QG 2.790 . 3.627 2.565 2.565 2.565 . 0 0 "[ ]" 1
276 1 2 VAL QG 1 3 CYS H 2.800 . 3.640 1.869 1.869 1.869 . 0 0 "[ ]" 1
277 1 2 VAL QG 1 64 LYS H 3.480 . 4.524 2.453 2.453 2.453 . 0 0 "[ ]" 1
278 1 1 ILE HA 1 2 VAL H 2.480 . 3.224 2.386 2.386 2.386 . 0 0 "[ ]" 1
279 1 1 ILE HB 1 2 VAL H 3.490 . 4.537 3.125 3.125 3.125 . 0 0 "[ ]" 1
280 1 1 ILE MD 1 2 VAL H 3.350 . 4.355 4.413 4.413 4.413 0.058 1 0 "[ ]" 1
281 1 1 ILE QG 1 2 VAL H 2.960 . 3.848 1.820 1.820 1.820 . 0 0 "[ ]" 1
282 1 2 VAL H 1 16 CYS H 4.380 . 5.694 5.137 5.137 5.137 . 0 0 "[ ]" 1
283 1 2 VAL H 1 3 CYS H 3.840 . 4.992 4.568 4.568 4.568 . 0 0 "[ ]" 1
284 1 2 VAL H 1 63 ASP QB 3.900 . 5.070 3.379 3.379 3.379 . 0 0 "[ ]" 1
285 1 2 VAL H 1 64 LYS H 3.590 . 4.667 3.265 3.265 3.265 . 0 0 "[ ]" 1
286 1 20 GLU H 1 20 GLU QB 3.050 . 3.965 2.464 2.464 2.464 . 0 0 "[ ]" 1
287 1 20 GLU H 1 20 GLU QG 3.200 . 4.160 2.416 2.416 2.416 . 0 0 "[ ]" 1
288 1 20 GLU QG 1 21 ASN H 3.320 . 4.316 4.245 4.245 4.245 . 0 0 "[ ]" 1
289 1 16 CYS QB 1 20 GLU H 3.850 . 5.005 4.580 4.580 4.580 . 0 0 "[ ]" 1
290 1 20 GLU H 1 21 ASN HA 4.360 . 5.668 5.307 5.307 5.307 . 0 0 "[ ]" 1
291 1 20 GLU H 1 21 ASN QD 4.490 . 5.837 4.457 4.457 4.457 . 0 0 "[ ]" 1
292 1 20 GLU H 1 46 ALA HA 3.850 . 5.005 5.056 5.056 5.056 0.051 1 0 "[ ]" 1
293 2 21 ASP H 2 21 ASP QB 3.270 . 4.251 2.652 2.652 2.652 . 0 0 "[ ]" 1
294 2 21 ASP QB 2 22 ILE H 4.080 . 5.304 3.476 3.476 3.476 . 0 0 "[ ]" 1
295 2 7 HIS QB 2 21 ASP H 4.360 . 5.668 3.910 3.910 3.910 . 0 0 "[ ]" 1
296 2 7 HIS H 2 21 ASP H 3.360 . 4.368 4.351 4.351 4.351 . 0 0 "[ ]" 1
297 2 8 TRP HA 2 21 ASP H 3.530 . 4.589 2.737 2.737 2.737 . 0 0 "[ ]" 1
298 2 20 LEU HA 2 21 ASP H 2.610 . 3.393 2.207 2.207 2.207 . 0 0 "[ ]" 1
299 2 20 LEU H 2 21 ASP H 4.160 . 5.408 4.553 4.553 4.553 . 0 0 "[ ]" 1
300 2 22 ILE MD 2 23 THR H 3.340 . 4.342 2.183 2.183 2.183 . 0 0 "[ ]" 1
301 2 22 ILE MD 2 24 GLU H 4.050 . 5.265 5.048 5.048 5.048 . 0 0 "[ ]" 1
302 2 22 ILE H 2 22 ILE QG 3.550 . 4.615 1.815 1.815 1.815 . 0 0 "[ ]" 1
303 2 22 ILE QG 2 23 THR H 3.540 . 4.602 1.922 1.922 1.922 . 0 0 "[ ]" 1
304 2 22 ILE H 2 22 ILE HB 3.180 . 4.134 3.744 3.744 3.744 . 0 0 "[ ]" 1
305 2 22 ILE H 2 22 ILE MD 3.200 . 4.160 3.428 3.428 3.428 . 0 0 "[ ]" 1
306 2 23 THR H 2 23 THR HB 2.350 . 3.055 3.066 3.066 3.066 0.011 1 0 "[ ]" 1
307 2 23 THR HB 2 24 GLU H 3.390 . 4.407 3.917 3.917 3.917 . 0 0 "[ ]" 1
308 2 23 THR H 2 23 THR HG1 3.290 . 4.277 3.426 3.426 3.426 . 0 0 "[ ]" 1
309 2 23 THR HG1 2 24 GLU H 3.530 . 4.589 2.230 2.230 2.230 . 0 0 "[ ]" 1
310 2 23 THR H 2 23 THR HA 2.510 . 3.263 2.861 2.861 2.861 . 0 0 "[ ]" 1
311 2 24 GLU H 2 24 GLU HA 2.590 . 3.367 2.833 2.833 2.833 . 0 0 "[ ]" 1
312 2 24 GLU HA 2 25 GLU H 2.790 . 3.627 2.292 2.292 2.292 . 0 0 "[ ]" 1
313 2 24 GLU H 2 24 GLU QB 3.650 . 4.745 2.880 2.880 2.880 . 0 0 "[ ]" 1
314 2 24 GLU QB 2 25 GLU H 4.010 . 5.213 3.881 3.881 3.881 . 0 0 "[ ]" 1
315 2 24 GLU H 2 24 GLU QG 3.250 . 4.225 4.085 4.085 4.085 . 0 0 "[ ]" 1
316 2 24 GLU QG 2 25 GLU H 4.540 . 5.902 4.664 4.664 4.664 . 0 0 "[ ]" 1
317 2 25 GLU H 2 25 GLU QB 3.590 . 4.667 2.514 2.514 2.514 . 0 0 "[ ]" 1
318 2 25 GLU H 2 25 GLU QG 3.880 . 5.044 2.251 2.251 2.251 . 0 0 "[ ]" 1
319 2 23 THR HG1 2 25 GLU H 4.340 . 5.642 3.273 3.273 3.273 . 0 0 "[ ]" 1
320 2 24 GLU H 2 25 GLU H 3.570 . 4.641 3.232 3.232 3.232 . 0 0 "[ ]" 1
321 1 21 ASN HA 1 21 ASN QD 3.890 . 5.057 3.953 3.953 3.953 . 0 0 "[ ]" 1
322 1 21 ASN H 1 21 ASN QB 2.910 . 3.783 2.881 2.881 2.881 . 0 0 "[ ]" 1
323 1 21 ASN QB 1 22 LEU H 3.650 . 4.745 3.499 3.499 3.499 . 0 0 "[ ]" 1
324 1 21 ASN H 1 21 ASN QD 3.700 . 4.810 2.563 2.563 2.563 . 0 0 "[ ]" 1
325 1 21 ASN QD 1 22 LEU QB 4.550 . 5.915 5.093 5.093 5.093 . 0 0 "[ ]" 1
326 1 20 GLU HA 1 21 ASN H 2.520 . 3.276 2.220 2.220 2.220 . 0 0 "[ ]" 1
327 1 20 GLU QB 1 21 ASN H 4.020 . 5.226 3.750 3.750 3.750 . 0 0 "[ ]" 1
328 1 21 ASN H 1 22 LEU HG 4.380 . 5.694 5.721 5.721 5.721 0.027 1 0 "[ ]" 1
329 1 21 ASN H 1 45 ALA H 4.180 . 5.434 5.443 5.443 5.443 0.009 1 0 "[ ]" 1
330 1 21 ASN H 1 46 ALA HA 2.850 . 3.705 3.706 3.706 3.706 0.001 1 0 "[ ]" 1
331 1 21 ASN H 1 46 ALA MB 3.040 . 3.952 3.908 3.908 3.908 . 0 0 "[ ]" 1
332 1 21 ASN QD 1 22 LEU HA 3.950 . 5.135 5.189 5.189 5.189 0.054 1 0 "[ ]" 1
333 1 22 LEU H 1 22 LEU HA 2.790 . 3.627 2.828 2.828 2.828 . 0 0 "[ ]" 1
334 1 22 LEU HA 1 23 CYS H 2.410 . 3.133 2.163 2.163 2.163 . 0 0 "[ ]" 1
335 1 22 LEU H 1 22 LEU QB 2.940 . 3.822 2.038 2.038 2.038 . 0 0 "[ ]" 1
336 1 22 LEU QB 1 23 CYS H 3.390 . 4.056 3.316 3.316 3.316 . 0 0 "[ ]" 1
337 1 22 LEU QB 1 45 ALA H 3.420 . 4.446 3.211 3.211 3.211 . 0 0 "[ ]" 1
338 1 22 LEU QD 1 48 CYS H 2.610 . 3.393 3.163 3.163 3.163 . 0 0 "[ ]" 1
339 1 22 LEU H 1 22 LEU HG 3.290 . 4.277 4.217 4.217 4.217 . 0 0 "[ ]" 1
340 1 22 LEU HG 1 23 CYS H 2.990 . 3.887 3.231 3.231 3.231 . 0 0 "[ ]" 1
341 1 22 LEU HG 1 60 CYS H 3.410 . 4.433 3.564 3.564 3.564 . 0 0 "[ ]" 1
342 1 20 GLU HA 1 22 LEU H 3.290 . 4.277 3.190 3.190 3.190 . 0 0 "[ ]" 1
343 1 20 GLU QB 1 22 LEU H 4.580 . 5.954 3.935 3.935 3.935 . 0 0 "[ ]" 1
344 1 21 ASN HA 1 22 LEU H 2.480 . 3.224 3.240 3.240 3.240 0.016 1 0 "[ ]" 1
345 1 21 ASN H 1 22 LEU H 2.740 . 3.562 1.992 1.992 1.992 . 0 0 "[ ]" 1
346 1 22 LEU H 1 23 CYS H 3.760 . 4.888 4.554 4.554 4.554 . 0 0 "[ ]" 1
347 1 22 LEU H 1 45 ALA HA 4.360 . 5.668 5.150 5.150 5.150 . 0 0 "[ ]" 1
348 1 22 LEU H 1 45 ALA MB 3.700 . 4.810 4.829 4.829 4.829 0.019 1 0 "[ ]" 1
349 1 22 LEU H 1 45 ALA H 3.010 . 3.913 3.814 3.814 3.814 . 0 0 "[ ]" 1
350 1 22 LEU H 1 46 ALA HA 3.420 . 4.446 3.440 3.440 3.440 . 0 0 "[ ]" 1
351 1 23 CYS HA 1 24 TYR H 2.610 . 3.393 2.163 2.163 2.163 . 0 0 "[ ]" 1
352 1 23 CYS HA 1 43 GLY H 4.020 . 5.226 4.399 4.399 4.399 . 0 0 "[ ]" 1
353 1 23 CYS HA 1 45 ALA H 3.360 . 4.368 3.570 3.570 3.570 . 0 0 "[ ]" 1
354 1 23 CYS HA 1 60 CYS H 4.400 . 5.720 4.934 4.934 4.934 . 0 0 "[ ]" 1
355 1 23 CYS HA 1 66 ASN H 4.280 . 5.564 5.665 5.665 5.665 0.101 1 0 "[ ]" 1
356 1 23 CYS H 1 23 CYS QB 3.120 . 4.056 2.427 2.427 2.427 . 0 0 "[ ]" 1
357 1 23 CYS QB 1 60 CYS H 3.690 . 4.797 3.920 3.920 3.920 . 0 0 "[ ]" 1
358 1 23 CYS QB 1 66 ASN H 3.990 . 5.109 3.018 3.018 3.018 . 0 0 "[ ]" 1
359 1 23 CYS H 1 24 TYR HA 4.260 . 5.538 4.935 4.935 4.935 . 0 0 "[ ]" 1
360 1 23 CYS H 1 24 TYR H 4.040 . 5.252 4.287 4.287 4.287 . 0 0 "[ ]" 1
361 1 23 CYS H 1 59 CYS HA 3.980 . 5.174 4.982 4.982 4.982 . 0 0 "[ ]" 1
362 1 24 TYR HA 1 25 ARG H 2.500 . 3.250 2.214 2.214 2.214 . 0 0 "[ ]" 1
363 1 24 TYR HA 1 58 THR H 3.960 . 5.148 4.179 4.179 4.179 . 0 0 "[ ]" 1
364 1 24 TYR HA 1 59 CYS H 4.090 . 5.317 4.694 4.694 4.694 . 0 0 "[ ]" 1
365 1 24 TYR HA 1 60 CYS H 3.170 . 4.121 3.339 3.339 3.339 . 0 0 "[ ]" 1
366 1 24 TYR QB 1 24 TYR QE 3.280 . 4.264 3.917 3.917 3.917 . 0 0 "[ ]" 1
367 1 24 TYR H 1 24 TYR QB 3.500 . 4.550 2.701 2.701 2.701 . 0 0 "[ ]" 1
368 1 24 TYR QB 1 25 ARG H 2.900 . 3.770 2.657 2.657 2.657 . 0 0 "[ ]" 1
369 1 23 CYS HA 1 24 TYR QD 3.620 . 4.706 3.750 3.750 3.750 . 0 0 "[ ]" 1
370 1 23 CYS H 1 24 TYR QD 4.280 . 5.564 5.622 5.622 5.622 0.058 1 0 "[ ]" 1
371 1 24 TYR HA 1 24 TYR QD 3.070 . 3.991 3.720 3.720 3.720 . 0 0 "[ ]" 1
372 1 24 TYR QB 1 24 TYR QD 2.570 . 3.341 2.128 2.128 2.128 . 0 0 "[ ]" 1
373 1 24 TYR H 1 24 TYR QD 2.940 . 3.822 2.232 2.232 2.232 . 0 0 "[ ]" 1
374 1 24 TYR QD 1 25 ARG HA 3.220 . 4.186 3.831 3.831 3.831 . 0 0 "[ ]" 1
375 1 24 TYR QD 1 25 ARG H 3.130 . 4.069 3.529 3.529 3.529 . 0 0 "[ ]" 1
376 1 24 TYR QD 1 26 LYS HA 3.910 . 5.083 3.697 3.697 3.697 . 0 0 "[ ]" 1
377 1 24 TYR QD 1 26 LYS QB 2.970 . 3.861 2.361 2.361 2.361 . 0 0 "[ ]" 1
378 1 24 TYR QD 1 26 LYS QE 3.140 . 4.082 4.101 4.101 4.101 0.019 1 0 "[ ]" 1
379 1 24 TYR QD 1 26 LYS H 3.630 . 4.719 2.441 2.441 2.441 . 0 0 "[ ]" 1
380 1 24 TYR QD 1 41 GLU QB 3.880 . 5.044 5.095 5.095 5.095 0.051 1 0 "[ ]" 1
381 1 24 TYR QD 1 41 GLU QG 3.620 . 4.706 4.738 4.738 4.738 0.032 1 0 "[ ]" 1
382 1 24 TYR QD 1 43 GLY QA 3.690 . 4.797 3.707 3.707 3.707 . 0 0 "[ ]" 1
383 1 24 TYR QD 1 44 CYS H 3.130 . 4.069 4.075 4.075 4.075 0.006 1 0 "[ ]" 1
384 1 24 TYR QD 1 45 ALA HA 3.760 . 4.888 4.380 4.380 4.380 . 0 0 "[ ]" 1
385 1 24 TYR QD 1 45 ALA MB 2.430 . 3.159 2.449 2.449 2.449 . 0 0 "[ ]" 1
386 1 24 TYR QD 1 45 ALA H 4.170 . 5.421 2.712 2.712 2.712 . 0 0 "[ ]" 1
387 1 24 TYR QD 1 57 VAL HB 4.390 . 5.707 4.728 4.728 4.728 . 0 0 "[ ]" 1
388 1 24 TYR QD 1 57 VAL QG 3.240 . 4.212 2.560 2.560 2.560 . 0 0 "[ ]" 1
389 1 24 TYR QD 1 59 CYS HA 4.150 . 5.395 5.310 5.310 5.310 . 0 0 "[ ]" 1
390 1 23 CYS HA 1 24 TYR QE 4.110 . 5.343 5.148 5.148 5.148 . 0 0 "[ ]" 1
391 1 24 TYR HA 1 24 TYR QE 4.250 . 5.525 5.621 5.621 5.621 0.096 1 0 "[ ]" 1
392 1 24 TYR H 1 24 TYR QE 3.900 . 5.070 3.972 3.972 3.972 . 0 0 "[ ]" 1
393 1 24 TYR QE 1 26 LYS HA 4.260 . 5.538 4.869 4.869 4.869 . 0 0 "[ ]" 1
394 1 24 TYR QE 1 26 LYS QB 2.980 . 3.874 2.421 2.421 2.421 . 0 0 "[ ]" 1
395 1 24 TYR QE 1 26 LYS QD 2.930 . 3.809 3.782 3.782 3.782 . 0 0 "[ ]" 1
396 1 24 TYR QE 1 41 GLU QB 3.080 . 4.004 3.336 3.336 3.336 . 0 0 "[ ]" 1
397 1 24 TYR QE 1 41 GLU QG 3.020 . 3.926 3.574 3.574 3.574 . 0 0 "[ ]" 1
398 1 24 TYR QE 1 43 GLY QA 3.060 . 3.978 2.359 2.359 2.359 . 0 0 "[ ]" 1
399 1 24 TYR QE 1 44 CYS H 3.860 . 5.018 2.645 2.645 2.645 . 0 0 "[ ]" 1
400 1 24 TYR QE 1 45 ALA MB 2.760 . 3.588 2.868 2.868 2.868 . 0 0 "[ ]" 1
401 1 24 TYR QE 1 57 VAL QG 3.880 . 5.044 4.269 4.269 4.269 . 0 0 "[ ]" 1
402 1 23 CYS QB 1 24 TYR H 3.160 . 4.108 3.470 3.470 3.470 . 0 0 "[ ]" 1
403 1 24 TYR H 1 25 ARG HA 4.460 . 5.798 5.226 5.226 5.226 . 0 0 "[ ]" 1
404 1 24 TYR H 1 43 GLY H 3.160 . 4.108 3.374 3.374 3.374 . 0 0 "[ ]" 1
405 1 24 TYR H 1 44 CYS HA 3.620 . 4.706 3.161 3.161 3.161 . 0 0 "[ ]" 1
406 1 24 TYR H 1 66 ASN QB 3.980 . 5.174 3.875 3.875 3.875 . 0 0 "[ ]" 1
407 1 25 ARG HA 1 25 ARG HE 4.200 . 5.460 3.866 3.866 3.866 . 0 0 "[ ]" 1
408 1 25 ARG HA 1 26 LYS H 2.580 . 3.354 2.319 2.319 2.319 . 0 0 "[ ]" 1
409 1 25 ARG HA 1 43 GLY H 3.730 . 4.849 4.157 4.157 4.157 . 0 0 "[ ]" 1
410 1 25 ARG H 1 25 ARG QB 3.170 . 4.121 2.404 2.404 2.404 . 0 0 "[ ]" 1
411 1 25 ARG QB 1 26 LYS H 3.710 . 4.823 4.044 4.044 4.044 . 0 0 "[ ]" 1
412 1 25 ARG H 1 25 ARG QD 4.310 . 5.603 4.738 4.738 4.738 . 0 0 "[ ]" 1
413 1 25 ARG QB 1 25 ARG HE 3.450 . 4.485 3.232 3.232 3.232 . 0 0 "[ ]" 1
414 1 25 ARG HE 1 25 ARG QG 3.570 . 4.173 2.915 2.915 2.915 . 0 0 "[ ]" 1
415 1 25 ARG HE 1 27 MET QG 4.150 . 5.395 5.114 5.114 5.114 . 0 0 "[ ]" 1
416 1 25 ARG H 1 25 ARG QG 3.530 . 4.589 3.984 3.984 3.984 . 0 0 "[ ]" 1
417 1 25 ARG QG 1 26 LYS H 3.820 . 4.966 3.680 3.680 3.680 . 0 0 "[ ]" 1
418 1 24 TYR QE 1 25 ARG H 4.280 . 5.564 5.638 5.638 5.638 0.074 1 0 "[ ]" 1
419 1 25 ARG H 1 26 LYS HA 4.610 . 5.993 4.559 4.559 4.559 . 0 0 "[ ]" 1
420 1 25 ARG H 1 26 LYS H 4.140 . 5.382 3.709 3.709 3.709 . 0 0 "[ ]" 1
421 1 25 ARG H 1 42 LEU QD 3.910 . 5.083 4.911 4.911 4.911 . 0 0 "[ ]" 1
422 1 25 ARG H 1 57 VAL QG 3.600 . 4.680 2.785 2.785 2.785 . 0 0 "[ ]" 1
423 1 25 ARG H 1 58 THR MG 3.770 . 4.901 4.715 4.715 4.715 . 0 0 "[ ]" 1
424 1 25 ARG H 1 66 ASN QB 4.390 . 5.707 4.403 4.403 4.403 . 0 0 "[ ]" 1
425 1 26 LYS HA 1 27 MET H 2.540 . 3.302 2.189 2.189 2.189 . 0 0 "[ ]" 1
426 1 26 LYS HA 1 28 TRP H 4.630 . 6.019 6.063 6.063 6.063 0.044 1 0 "[ ]" 1
427 1 26 LYS HA 1 28 TRP HZ3 4.410 . 5.733 5.471 5.471 5.471 . 0 0 "[ ]" 1
428 1 26 LYS HA 1 56 GLU H 4.030 . 5.239 4.401 4.401 4.401 . 0 0 "[ ]" 1
429 1 26 LYS HA 1 58 THR H 3.390 . 4.407 4.123 4.123 4.123 . 0 0 "[ ]" 1
430 1 26 LYS H 1 26 LYS QB 3.310 . 4.303 2.218 2.218 2.218 . 0 0 "[ ]" 1
431 1 26 LYS QB 1 28 TRP HZ3 3.450 . 4.485 3.621 3.621 3.621 . 0 0 "[ ]" 1
432 1 26 LYS QD 1 27 MET H 3.760 . 4.888 4.025 4.025 4.025 . 0 0 "[ ]" 1
433 1 26 LYS QD 1 28 TRP HZ3 3.070 . 3.991 3.058 3.058 3.058 . 0 0 "[ ]" 1
434 1 26 LYS H 1 26 LYS QE 4.440 . 5.772 4.437 4.437 4.437 . 0 0 "[ ]" 1
435 1 26 LYS QG 1 27 MET H 3.410 . 4.433 2.267 2.267 2.267 . 0 0 "[ ]" 1
436 1 26 LYS H 1 26 LYS QD 3.920 . 5.096 4.693 4.693 4.693 . 0 0 "[ ]" 1
437 1 26 LYS H 1 26 LYS QG 3.570 . 4.641 3.924 3.924 3.924 . 0 0 "[ ]" 1
438 1 26 LYS H 1 40 VAL HA 4.180 . 5.434 5.244 5.244 5.244 . 0 0 "[ ]" 1
439 1 26 LYS H 1 40 VAL QG 4.020 . 5.226 4.297 4.297 4.297 . 0 0 "[ ]" 1
440 1 26 LYS H 1 41 GLU QG 3.820 . 4.966 3.696 3.696 3.696 . 0 0 "[ ]" 1
441 1 26 LYS H 1 41 GLU H 3.210 . 4.173 3.713 3.713 3.713 . 0 0 "[ ]" 1
442 1 26 LYS H 1 42 LEU QD 3.260 . 4.238 3.776 3.776 3.776 . 0 0 "[ ]" 1
443 1 27 MET HA 1 28 TRP H 2.550 . 3.315 2.128 2.128 2.128 . 0 0 "[ ]" 1
444 1 27 MET HA 1 28 TRP HZ3 4.320 . 5.616 4.624 4.624 4.624 . 0 0 "[ ]" 1
445 1 27 MET HA 1 39 VAL H 4.040 . 5.252 4.662 4.662 4.662 . 0 0 "[ ]" 1
446 1 27 MET H 1 27 MET QB 3.220 . 4.186 2.974 2.974 2.974 . 0 0 "[ ]" 1
447 1 27 MET H 1 27 MET QG 3.590 . 4.667 3.007 3.007 3.007 . 0 0 "[ ]" 1
448 1 27 MET QG 1 28 TRP H 3.800 . 4.940 4.292 4.292 4.292 . 0 0 "[ ]" 1
449 1 26 LYS QB 1 27 MET H 3.850 . 5.005 3.625 3.625 3.625 . 0 0 "[ ]" 1
450 1 27 MET H 1 28 TRP HE3 3.830 . 4.979 3.766 3.766 3.766 . 0 0 "[ ]" 1
451 1 27 MET H 1 28 TRP H 4.180 . 5.434 4.140 4.140 4.140 . 0 0 "[ ]" 1
452 1 27 MET H 1 55 GLU HA 4.030 . 5.239 5.252 5.252 5.252 0.013 1 0 "[ ]" 1
453 1 27 MET H 1 57 VAL HA 3.380 . 4.394 3.857 3.857 3.857 . 0 0 "[ ]" 1
454 1 27 MET H 1 57 VAL HB 3.960 . 5.148 4.302 4.302 4.302 . 0 0 "[ ]" 1
455 1 27 MET H 1 57 VAL H 4.610 . 5.993 4.883 4.883 4.883 . 0 0 "[ ]" 1
456 1 28 TRP HA 1 28 TRP HE3 3.590 . 4.667 4.320 4.320 4.320 . 0 0 "[ ]" 1
457 1 28 TRP HA 1 29 CYS H 2.500 . 3.250 2.916 2.916 2.916 . 0 0 "[ ]" 1
458 1 28 TRP QB 1 28 TRP HZ3 4.440 . 5.772 4.690 4.690 4.690 . 0 0 "[ ]" 1
459 1 28 TRP QB 1 29 CYS H 3.180 . 4.134 1.902 1.902 1.902 . 0 0 "[ ]" 1
460 1 28 TRP HA 1 28 TRP HD1 3.230 . 4.199 4.314 4.314 4.314 0.115 1 0 "[ ]" 1
461 1 28 TRP QB 1 28 TRP HD1 2.670 . 3.471 2.632 2.632 2.632 . 0 0 "[ ]" 1
462 1 28 TRP H 1 28 TRP HD1 3.950 . 5.135 4.424 4.424 4.424 . 0 0 "[ ]" 1
463 1 28 TRP HD1 1 29 CYS H 3.520 . 4.576 2.056 2.056 2.056 . 0 0 "[ ]" 1
464 1 28 TRP HD1 1 30 ASP HA 4.370 . 5.681 4.097 4.097 4.097 . 0 0 "[ ]" 1
465 1 28 TRP HD1 1 30 ASP QB 3.700 . 4.810 3.333 3.333 3.333 . 0 0 "[ ]" 1
466 1 28 TRP HD1 1 39 VAL HB 3.450 . 4.485 3.507 3.507 3.507 . 0 0 "[ ]" 1
467 1 28 TRP HD1 1 39 VAL QG 3.780 . 4.914 3.759 3.759 3.759 . 0 0 "[ ]" 1
468 1 28 TRP HD1 1 55 GLU QG 3.960 . 5.148 4.749 4.749 4.749 . 0 0 "[ ]" 1
469 1 28 TRP HE1 1 30 ASP HA 4.500 . 5.850 4.130 4.130 4.130 . 0 0 "[ ]" 1
470 1 28 TRP HE1 1 30 ASP QB 3.650 . 4.745 2.539 2.539 2.539 . 0 0 "[ ]" 1
471 1 26 LYS HA 1 28 TRP HE3 4.190 . 5.447 5.062 5.062 5.062 . 0 0 "[ ]" 1
472 1 26 LYS QB 1 28 TRP HE3 4.000 . 5.200 4.433 4.433 4.433 . 0 0 "[ ]" 1
473 1 26 LYS QD 1 28 TRP HE3 3.960 . 5.148 3.075 3.075 3.075 . 0 0 "[ ]" 1
474 1 28 TRP QB 1 28 TRP HE3 3.110 . 4.043 2.443 2.443 2.443 . 0 0 "[ ]" 1
475 1 28 TRP HE3 1 29 CYS H 4.150 . 5.395 5.439 5.439 5.439 0.044 1 0 "[ ]" 1
476 1 28 TRP HE3 1 39 VAL HB 4.320 . 5.616 4.484 4.484 4.484 . 0 0 "[ ]" 1
477 1 28 TRP HE3 1 39 VAL QG 3.590 . 4.667 3.149 3.149 3.149 . 0 0 "[ ]" 1
478 1 28 TRP HE3 1 41 GLU QG 4.130 . 5.369 3.826 3.826 3.826 . 0 0 "[ ]" 1
479 1 28 TRP HE3 1 41 GLU H 4.330 . 5.629 5.426 5.426 5.426 . 0 0 "[ ]" 1
480 1 28 TRP HE3 1 55 GLU QG 3.490 . 4.537 3.924 3.924 3.924 . 0 0 "[ ]" 1
481 1 26 LYS QB 1 28 TRP HH2 4.570 . 5.941 5.437 5.437 5.437 . 0 0 "[ ]" 1
482 1 26 LYS QD 1 28 TRP HH2 4.000 . 5.200 5.069 5.069 5.069 . 0 0 "[ ]" 1
483 1 28 TRP HH2 1 39 VAL HB 4.210 . 5.473 4.944 4.944 4.944 . 0 0 "[ ]" 1
484 1 28 TRP HH2 1 39 VAL QG 3.190 . 4.147 2.588 2.588 2.588 . 0 0 "[ ]" 1
485 1 28 TRP HH2 1 41 GLU HA 4.440 . 5.772 5.897 5.897 5.897 0.125 1 0 "[ ]" 1
486 1 28 TRP HH2 1 41 GLU QB 3.890 . 5.057 3.931 3.931 3.931 . 0 0 "[ ]" 1
487 1 28 TRP HH2 1 41 GLU QG 3.330 . 4.329 2.871 2.871 2.871 . 0 0 "[ ]" 1
488 1 27 MET QB 1 28 TRP H 3.150 . 4.095 3.081 3.081 3.081 . 0 0 "[ ]" 1
489 1 28 TRP H 1 28 TRP HE3 3.150 . 4.095 3.233 3.233 3.233 . 0 0 "[ ]" 1
490 1 28 TRP H 1 28 TRP HZ3 4.500 . 5.850 4.904 4.904 4.904 . 0 0 "[ ]" 1
491 1 28 TRP H 1 29 CYS H 4.070 . 5.291 4.237 4.237 4.237 . 0 0 "[ ]" 1
492 1 28 TRP H 1 38 LYS QG 3.190 . 4.147 4.135 4.135 4.135 . 0 0 "[ ]" 1
493 1 28 TRP H 1 39 VAL H 3.160 . 4.108 3.084 3.084 3.084 . 0 0 "[ ]" 1
494 1 28 TRP H 1 40 VAL HA 3.910 . 5.083 4.186 4.186 4.186 . 0 0 "[ ]" 1
495 1 28 TRP H 1 40 VAL QG 4.630 . 6.019 4.312 4.312 4.312 . 0 0 "[ ]" 1
496 1 28 TRP HZ2 1 39 VAL QG . . 3.679 2.209 2.209 2.209 . 0 0 "[ ]" 1
497 1 28 TRP HZ2 1 41 GLU QG 4.400 . 5.720 4.671 4.671 4.671 . 0 0 "[ ]" 1
498 1 28 TRP HD1 1 29 CYS HA 3.990 . 5.187 3.732 3.732 3.732 . 0 0 "[ ]" 1
499 1 28 TRP H 1 29 CYS HA 4.340 . 5.642 4.706 4.706 4.706 . 0 0 "[ ]" 1
500 1 29 CYS HA 1 30 ASP H 3.050 . 3.965 2.090 2.090 2.090 . 0 0 "[ ]" 1
501 1 29 CYS HA 1 38 LYS H 4.280 . 5.564 4.980 4.980 4.980 . 0 0 "[ ]" 1
502 1 29 CYS HA 1 39 VAL H 3.400 . 4.420 3.012 3.012 3.012 . 0 0 "[ ]" 1
503 1 29 CYS H 1 29 CYS QB 2.690 . 3.497 2.369 2.369 2.369 . 0 0 "[ ]" 1
504 1 29 CYS QB 1 30 ASP H 4.190 . 5.213 3.627 3.627 3.627 . 0 0 "[ ]" 1
505 1 29 CYS H 1 38 LYS QG 4.130 . 5.317 4.083 4.083 4.083 . 0 0 "[ ]" 1
506 1 29 CYS H 1 55 GLU HA 4.120 . 5.356 4.895 4.895 4.895 . 0 0 "[ ]" 1
507 1 3 CYS HA 1 4 HIS H 2.630 . 3.419 2.219 2.219 2.219 . 0 0 "[ ]" 1
508 1 3 CYS HA 1 64 LYS H 3.070 . 3.991 2.643 2.643 2.643 . 0 0 "[ ]" 1
509 1 3 CYS HA 1 66 ASN QD 3.830 . 4.979 4.056 4.056 4.056 . 0 0 "[ ]" 1
510 1 3 CYS H 1 3 CYS QB 3.070 . 3.991 2.879 2.879 2.879 . 0 0 "[ ]" 1
511 1 3 CYS QB 1 4 HIS H 3.440 . 4.472 3.316 3.316 3.316 . 0 0 "[ ]" 1
512 1 3 CYS QB 1 64 LYS H 4.480 . 5.824 4.001 4.001 4.001 . 0 0 "[ ]" 1
513 1 3 CYS H 1 14 VAL H 3.190 . 4.147 3.424 3.424 3.424 . 0 0 "[ ]" 1
514 1 3 CYS H 1 4 HIS H 4.090 . 5.317 4.298 4.298 4.298 . 0 0 "[ ]" 1
515 1 3 CYS H 1 64 LYS H 4.370 . 5.681 3.452 3.452 3.452 . 0 0 "[ ]" 1
516 1 30 ASP HA 1 31 ALA H 2.890 . 3.757 2.253 2.253 2.253 . 0 0 "[ ]" 1
517 1 29 CYS H 1 30 ASP H 4.630 . 6.019 4.360 4.360 4.360 . 0 0 "[ ]" 1
518 1 30 ASP H 1 33 CYS H 4.260 . 5.538 3.874 3.874 3.874 . 0 0 "[ ]" 1
519 1 30 ASP H 1 38 LYS HA 4.350 . 5.655 2.007 2.007 2.007 . 0 0 "[ ]" 1
520 1 30 ASP H 1 39 VAL HB 3.990 . 5.187 4.181 4.181 4.181 . 0 0 "[ ]" 1
521 1 30 ASP H 1 39 VAL H 4.310 . 5.603 2.855 2.855 2.855 . 0 0 "[ ]" 1
522 1 31 ALA HA 1 32 PHE H 3.630 . 4.719 3.574 3.574 3.574 . 0 0 "[ ]" 1
523 1 31 ALA HA 1 33 CYS H 3.770 . 4.901 3.860 3.860 3.860 . 0 0 "[ ]" 1
524 1 31 ALA H 1 31 ALA MB 2.490 . 3.237 3.045 3.045 3.045 . 0 0 "[ ]" 1
525 1 31 ALA MB 1 32 PHE QD 3.330 . 4.329 4.467 4.467 4.467 0.138 1 0 "[ ]" 1
526 1 31 ALA MB 1 32 PHE H 3.380 . 4.394 2.945 2.945 2.945 . 0 0 "[ ]" 1
527 1 30 ASP QB 1 31 ALA H 3.050 . 3.965 3.957 3.957 3.957 . 0 0 "[ ]" 1
528 1 31 ALA H 1 32 PHE H 3.480 . 4.524 3.035 3.035 3.035 . 0 0 "[ ]" 1
529 1 31 ALA H 1 33 CYS H 4.430 . 5.759 3.121 3.121 3.121 . 0 0 "[ ]" 1
530 1 32 PHE HA 1 32 PHE QD 3.060 . 3.978 1.834 1.834 1.834 . 0 0 "[ ]" 1
531 1 32 PHE HA 1 32 PHE QE 3.810 . 4.953 4.059 4.059 4.059 . 0 0 "[ ]" 1
532 1 32 PHE HA 1 33 CYS H 3.490 . 4.537 3.438 3.438 3.438 . 0 0 "[ ]" 1
533 1 32 PHE H 1 32 PHE QB 3.670 . 4.316 2.186 2.186 2.186 . 0 0 "[ ]" 1
534 1 32 PHE QB 1 33 CYS H 4.090 . 5.317 2.760 2.760 2.760 . 0 0 "[ ]" 1
535 1 32 PHE H 1 32 PHE QD 3.360 . 4.368 3.904 3.904 3.904 . 0 0 "[ ]" 1
536 1 32 PHE H 2 13 CYS QB 4.390 . 5.707 5.790 5.790 5.790 0.083 1 0 "[ ]" 1
537 1 30 ASP HA 1 32 PHE H 4.310 . 5.603 4.246 4.246 4.246 . 0 0 "[ ]" 1
538 1 32 PHE H 1 33 CYS QB 4.220 . 5.486 4.175 4.175 4.175 . 0 0 "[ ]" 1
539 1 33 CYS H 1 33 CYS HA 2.970 . 3.861 2.865 2.865 2.865 . 0 0 "[ ]" 1
540 1 33 CYS H 1 33 CYS QB 2.710 . 3.523 2.168 2.168 2.168 . 0 0 "[ ]" 1
541 1 29 CYS HA 1 33 CYS H 4.010 . 5.213 4.289 4.289 4.289 . 0 0 "[ ]" 1
542 1 29 CYS QB 1 33 CYS H 3.580 . 4.654 3.812 3.812 3.812 . 0 0 "[ ]" 1
543 1 31 ALA MB 1 33 CYS H 3.920 . 5.096 4.349 4.349 4.349 . 0 0 "[ ]" 1
544 1 32 PHE H 1 33 CYS H 3.100 . 4.030 2.388 2.388 2.388 . 0 0 "[ ]" 1
545 1 33 CYS H 1 34 SER H 3.680 . 4.784 2.226 2.226 2.226 . 0 0 "[ ]" 1
546 1 34 SER HA 1 35 SER H 3.600 . 4.680 3.575 3.575 3.575 . 0 0 "[ ]" 1
547 1 34 SER H 1 34 SER QB 2.560 . 3.328 2.195 2.195 2.195 . 0 0 "[ ]" 1
548 1 34 SER QB 1 35 SER H 4.070 . 5.239 1.983 1.983 1.983 . 0 0 "[ ]" 1
549 1 33 CYS HA 1 34 SER H 3.910 . 5.083 3.469 3.469 3.469 . 0 0 "[ ]" 1
550 1 35 SER H 1 35 SER QB 3.570 . 4.641 3.173 3.173 3.173 . 0 0 "[ ]" 1
551 1 35 SER QB 1 36 ARG H 4.080 . 5.304 3.211 3.211 3.211 . 0 0 "[ ]" 1
552 1 33 CYS HA 1 35 SER H 4.330 . 5.629 5.752 5.752 5.752 0.123 1 0 "[ ]" 1
553 1 34 SER H 1 35 SER H 3.320 . 4.316 2.772 2.772 2.772 . 0 0 "[ ]" 1
554 1 35 SER H 1 36 ARG H 2.960 . 3.848 2.310 2.310 2.310 . 0 0 "[ ]" 1
555 1 32 PHE QB 1 36 ARG H 4.270 . 5.551 5.633 5.633 5.633 0.082 1 0 "[ ]" 1
556 1 35 SER HA 1 36 ARG H 3.850 . 5.005 3.613 3.613 3.613 . 0 0 "[ ]" 1
557 1 36 ARG H 1 36 ARG QB 3.580 . 4.654 2.789 2.789 2.789 . 0 0 "[ ]" 1
558 1 36 ARG H 1 36 ARG QD 3.650 . 4.745 3.951 3.951 3.951 . 0 0 "[ ]" 1
559 1 37 GLY QA 1 38 LYS H 2.850 . 3.705 2.274 2.274 2.274 . 0 0 "[ ]" 1
560 1 35 SER H 1 37 GLY H 3.700 . 4.810 4.814 4.814 4.814 0.004 1 0 "[ ]" 1
561 1 36 ARG HA 1 37 GLY H 3.850 . 5.005 3.605 3.605 3.605 . 0 0 "[ ]" 1
562 1 36 ARG H 1 37 GLY H 3.020 . 3.926 3.467 3.467 3.467 . 0 0 "[ ]" 1
563 1 37 GLY H 1 38 LYS H 3.780 . 4.914 4.426 4.426 4.426 . 0 0 "[ ]" 1
564 1 29 CYS H 1 38 LYS HA 4.360 . 5.668 4.932 4.932 4.932 . 0 0 "[ ]" 1
565 1 38 LYS HA 1 39 VAL H 2.600 . 3.380 2.273 2.273 2.273 . 0 0 "[ ]" 1
566 1 38 LYS H 1 38 LYS QB 2.880 . 3.744 2.103 2.103 2.103 . 0 0 "[ ]" 1
567 1 29 CYS H 1 38 LYS QD 4.640 . 6.032 5.980 5.980 5.980 . 0 0 "[ ]" 1
568 1 38 LYS QD 1 39 VAL H 3.900 . 5.070 5.066 5.066 5.066 . 0 0 "[ ]" 1
569 1 38 LYS H 1 38 LYS QG 3.330 . 4.329 3.605 3.605 3.605 . 0 0 "[ ]" 1
570 1 38 LYS QG 1 39 VAL H 3.200 . 4.160 3.312 3.312 3.312 . 0 0 "[ ]" 1
571 1 38 LYS H 2 11 TYR HA 4.520 . 5.876 4.353 4.353 4.353 . 0 0 "[ ]" 1
572 1 38 LYS H 2 12 THR H 3.000 . 3.900 3.307 3.307 3.307 . 0 0 "[ ]" 1
573 1 38 LYS H 1 38 LYS HA 2.720 . 3.536 2.888 2.888 2.888 . 0 0 "[ ]" 1
574 1 38 LYS H 1 38 LYS QD 3.270 . 4.251 3.332 3.332 3.332 . 0 0 "[ ]" 1
575 1 38 LYS H 1 39 VAL H 4.010 . 5.213 4.586 4.586 4.586 . 0 0 "[ ]" 1
576 1 28 TRP HE1 1 39 VAL HA 4.290 . 5.577 5.584 5.584 5.584 0.007 1 0 "[ ]" 1
577 1 39 VAL HA 1 40 VAL H 2.650 . 3.445 2.209 2.209 2.209 . 0 0 "[ ]" 1
578 1 28 TRP HE1 1 39 VAL HB 3.230 . 4.199 3.062 3.062 3.062 . 0 0 "[ ]" 1
579 1 28 TRP H 1 39 VAL HB 3.720 . 4.836 2.998 2.998 2.998 . 0 0 "[ ]" 1
580 1 28 TRP HZ2 1 39 VAL HB 3.480 . 4.524 3.833 3.833 3.833 . 0 0 "[ ]" 1
581 1 28 TRP HZ3 1 39 VAL HB 4.470 . 5.811 5.202 5.202 5.202 . 0 0 "[ ]" 1
582 1 39 VAL H 1 39 VAL HB 2.630 . 3.419 2.177 2.177 2.177 . 0 0 "[ ]" 1
583 1 39 VAL HB 1 40 VAL H 3.680 . 4.784 4.079 4.079 4.079 . 0 0 "[ ]" 1
584 1 39 VAL QG 2 12 THR H 4.340 . 5.642 4.671 4.671 4.671 . 0 0 "[ ]" 1
585 1 28 TRP HE1 1 39 VAL QG 3.310 . 4.303 2.404 2.404 2.404 . 0 0 "[ ]" 1
586 1 28 TRP H 1 39 VAL QG 3.230 . 4.199 2.939 2.939 2.939 . 0 0 "[ ]" 1
587 1 28 TRP HZ3 1 39 VAL QG 3.660 . 4.758 2.995 2.995 2.995 . 0 0 "[ ]" 1
588 1 39 VAL H 1 39 VAL QG 2.780 . 3.614 2.826 2.826 2.826 . 0 0 "[ ]" 1
589 1 39 VAL QG 1 40 VAL H 2.810 . 3.653 1.930 1.930 1.930 . 0 0 "[ ]" 1
590 1 39 VAL QG 1 41 GLU H 4.060 . 5.278 3.622 3.622 3.622 . 0 0 "[ ]" 1
591 1 28 TRP HA 1 39 VAL H 4.420 . 5.746 4.743 4.743 4.743 . 0 0 "[ ]" 1
592 1 28 TRP HE1 1 39 VAL H 4.590 . 5.967 4.648 4.648 4.648 . 0 0 "[ ]" 1
593 1 29 CYS QB 1 39 VAL H 4.480 . 5.824 4.948 4.948 4.948 . 0 0 "[ ]" 1
594 1 29 CYS H 1 39 VAL H 4.540 . 5.902 4.321 4.321 4.321 . 0 0 "[ ]" 1
595 1 4 HIS HA 1 66 ASN QD 4.200 . 5.460 3.751 3.751 3.751 . 0 0 "[ ]" 1
596 1 4 HIS H 1 4 HIS QB 3.240 . 4.212 2.320 2.320 2.320 . 0 0 "[ ]" 1
597 1 4 HIS HD1 1 13 ALA HA 3.590 . 4.667 2.996 2.996 2.996 . 0 0 "[ ]" 1
598 1 4 HIS QB 1 4 HIS HD1 2.930 . 3.809 2.445 2.445 2.445 . 0 0 "[ ]" 1
599 1 4 HIS H 1 4 HIS HD1 3.230 . 4.199 3.776 3.776 3.776 . 0 0 "[ ]" 1
600 1 4 HIS HD1 1 64 LYS HA 2.880 . 3.744 3.807 3.807 3.807 0.063 1 0 "[ ]" 1
601 1 4 HIS HD1 1 64 LYS QB 4.240 . 5.512 2.587 2.587 2.587 . 0 0 "[ ]" 1
602 1 4 HIS HD1 1 64 LYS QD 3.410 . 4.433 3.612 3.612 3.612 . 0 0 "[ ]" 1
603 1 4 HIS HD1 1 64 LYS QG 3.810 . 4.953 4.445 4.445 4.445 . 0 0 "[ ]" 1
604 1 4 HIS HD1 1 65 CYS HA 3.940 . 5.122 4.819 4.819 4.819 . 0 0 "[ ]" 1
605 1 4 HIS HD1 1 66 ASN H 2.870 . 3.731 3.086 3.086 3.086 . 0 0 "[ ]" 1
606 1 2 VAL QG 1 4 HIS H 4.340 . 5.642 4.392 4.392 4.392 . 0 0 "[ ]" 1
607 1 4 HIS H 1 23 CYS QB 4.320 . 5.616 3.596 3.596 3.596 . 0 0 "[ ]" 1
608 1 4 HIS H 1 64 LYS H 4.040 . 5.252 4.586 4.586 4.586 . 0 0 "[ ]" 1
609 1 40 VAL HA 1 41 GLU H 2.550 . 3.315 2.138 2.138 2.138 . 0 0 "[ ]" 1
610 1 40 VAL H 1 40 VAL HB 3.020 . 3.926 2.946 2.946 2.946 . 0 0 "[ ]" 1
611 1 40 VAL HB 1 41 GLU H 3.820 . 4.966 4.068 4.068 4.068 . 0 0 "[ ]" 1
612 1 40 VAL QG 2 12 THR H 3.200 . 4.160 2.190 2.190 2.190 . 0 0 "[ ]" 1
613 1 40 VAL QG 2 13 CYS H 3.560 . 4.628 4.767 4.767 4.767 0.139 1 0 "[ ]" 1
614 1 25 ARG HE 1 40 VAL QG 4.350 . 5.655 3.567 3.567 3.567 . 0 0 "[ ]" 1
615 1 40 VAL H 1 40 VAL QG 3.240 . 4.212 2.576 2.576 2.576 . 0 0 "[ ]" 1
616 1 40 VAL QG 1 41 GLU H 3.250 . 4.225 2.575 2.575 2.575 . 0 0 "[ ]" 1
617 1 40 VAL QG 1 42 LEU H 4.030 . 5.239 4.196 4.196 4.196 . 0 0 "[ ]" 1
618 1 40 VAL H 2 10 TYR QB 4.070 . 5.291 3.850 3.850 3.850 . 0 0 "[ ]" 1
619 1 40 VAL H 2 10 TYR H 4.380 . 5.694 3.299 3.299 3.299 . 0 0 "[ ]" 1
620 1 40 VAL H 2 11 TYR HA 3.350 . 4.355 3.312 3.312 3.312 . 0 0 "[ ]" 1
621 1 40 VAL H 2 12 THR H 3.980 . 5.174 4.468 4.468 4.468 . 0 0 "[ ]" 1
622 1 39 VAL H 1 40 VAL H 3.970 . 5.161 4.581 4.581 4.581 . 0 0 "[ ]" 1
623 1 40 VAL H 1 41 GLU H 4.220 . 5.486 4.178 4.178 4.178 . 0 0 "[ ]" 1
624 1 26 LYS H 1 41 GLU HA 4.600 . 5.980 5.461 5.461 5.461 . 0 0 "[ ]" 1
625 1 41 GLU HA 1 42 LEU H 2.690 . 3.497 2.136 2.136 2.136 . 0 0 "[ ]" 1
626 1 28 TRP HZ3 1 41 GLU QB 3.480 . 4.524 4.008 4.008 4.008 . 0 0 "[ ]" 1
627 1 41 GLU QB 1 42 LEU H 3.760 . 4.888 3.244 3.244 3.244 . 0 0 "[ ]" 1
628 1 28 TRP HZ3 1 41 GLU QG 3.080 . 4.004 2.299 2.299 2.299 . 0 0 "[ ]" 1
629 1 41 GLU H 1 41 GLU QG 3.110 . 4.043 2.290 2.290 2.290 . 0 0 "[ ]" 1
630 1 24 TYR QE 1 41 GLU H 4.370 . 5.681 5.177 5.177 5.177 . 0 0 "[ ]" 1
631 1 26 LYS QB 1 41 GLU H 4.020 . 5.226 3.158 3.158 3.158 . 0 0 "[ ]" 1
632 1 26 LYS QD 1 41 GLU H 4.280 . 5.564 5.583 5.583 5.583 0.019 1 0 "[ ]" 1
633 1 27 MET HA 1 41 GLU H 3.330 . 4.329 3.722 3.722 3.722 . 0 0 "[ ]" 1
634 1 27 MET QB 1 41 GLU H 4.460 . 5.798 4.980 4.980 4.980 . 0 0 "[ ]" 1
635 1 28 TRP HH2 1 41 GLU H 4.560 . 5.928 5.584 5.584 5.584 . 0 0 "[ ]" 1
636 1 28 TRP HZ3 1 41 GLU H 3.870 . 5.031 4.545 4.545 4.545 . 0 0 "[ ]" 1
637 1 26 LYS H 1 42 LEU HA 3.690 . 4.797 3.682 3.682 3.682 . 0 0 "[ ]" 1
638 1 42 LEU HA 1 43 GLY H 2.570 . 3.341 2.232 2.232 2.232 . 0 0 "[ ]" 1
639 1 42 LEU HA 1 66 ASN QD 3.750 . 4.875 2.771 2.771 2.771 . 0 0 "[ ]" 1
640 1 42 LEU H 1 42 LEU QB 3.540 . 4.602 2.466 2.466 2.466 . 0 0 "[ ]" 1
641 1 42 LEU H 1 42 LEU QD 3.690 . 4.797 3.100 3.100 3.100 . 0 0 "[ ]" 1
642 1 42 LEU QD 1 43 GLY H 3.310 . 4.303 3.464 3.464 3.464 . 0 0 "[ ]" 1
643 1 42 LEU QD 1 68 HIS H 2.930 . 3.809 3.489 3.489 3.489 . 0 0 "[ ]" 1
644 1 42 LEU HG 2 10 TYR QD 4.150 . 5.395 3.915 3.915 3.915 . 0 0 "[ ]" 1
645 1 25 ARG HE 1 42 LEU HG 3.700 . 4.810 4.511 4.511 4.511 . 0 0 "[ ]" 1
646 1 41 GLU H 1 42 LEU HG 3.950 . 5.135 5.152 5.152 5.152 0.017 1 0 "[ ]" 1
647 1 42 LEU H 1 42 LEU HG 3.400 . 4.420 2.645 2.645 2.645 . 0 0 "[ ]" 1
648 1 24 TYR QE 1 42 LEU H 4.430 . 5.759 5.492 5.492 5.492 . 0 0 "[ ]" 1
649 1 41 GLU QG 1 42 LEU H 3.800 . 4.940 4.617 4.617 4.617 . 0 0 "[ ]" 1
650 1 41 GLU H 1 42 LEU H 4.450 . 5.785 4.201 4.201 4.201 . 0 0 "[ ]" 1
651 1 5 THR HA 1 42 LEU H 3.980 . 5.174 3.484 3.484 3.484 . 0 0 "[ ]" 1
652 1 6 THR HB 1 42 LEU H 4.210 . 5.473 3.856 3.856 3.856 . 0 0 "[ ]" 1
653 1 6 THR H 1 42 LEU H 3.490 . 4.537 2.813 2.813 2.813 . 0 0 "[ ]" 1
654 1 43 GLY QA 1 44 CYS H 2.620 . 3.406 2.249 2.249 2.249 . 0 0 "[ ]" 1
655 1 24 TYR HA 1 43 GLY H 4.390 . 5.707 5.145 5.145 5.145 . 0 0 "[ ]" 1
656 1 42 LEU QB 1 43 GLY H 3.370 . 4.381 3.090 3.090 3.090 . 0 0 "[ ]" 1
657 1 42 LEU H 1 43 GLY H 4.270 . 5.551 4.532 4.532 4.532 . 0 0 "[ ]" 1
658 1 43 GLY H 1 44 CYS H 3.860 . 5.018 4.422 4.422 4.422 . 0 0 "[ ]" 1
659 1 43 GLY H 1 66 ASN QD 2.970 . 3.861 2.316 2.316 2.316 . 0 0 "[ ]" 1
660 1 22 LEU H 1 44 CYS HA 4.120 . 5.356 4.888 4.888 4.888 . 0 0 "[ ]" 1
661 1 44 CYS HA 1 45 ALA H 2.440 . 3.172 2.161 2.161 2.161 . 0 0 "[ ]" 1
662 1 44 CYS H 1 44 CYS QB 2.880 . 3.744 2.460 2.460 2.460 . 0 0 "[ ]" 1
663 1 44 CYS QB 1 45 ALA H 3.160 . 4.108 3.852 3.852 3.852 . 0 0 "[ ]" 1
664 1 23 CYS HA 1 44 CYS H 4.360 . 5.668 4.865 4.865 4.865 . 0 0 "[ ]" 1
665 1 44 CYS H 1 45 ALA H 3.940 . 5.122 4.258 4.258 4.258 . 0 0 "[ ]" 1
666 1 45 ALA H 1 45 ALA HA 2.910 . 3.783 2.945 2.945 2.945 . 0 0 "[ ]" 1
667 1 45 ALA HA 1 46 ALA H 2.320 . 3.016 2.549 2.549 2.549 . 0 0 "[ ]" 1
668 1 45 ALA HA 1 47 THR H 3.230 . 4.199 4.220 4.220 4.220 0.021 1 0 "[ ]" 1
669 1 45 ALA H 1 45 ALA MB 2.700 . 3.510 2.551 2.551 2.551 . 0 0 "[ ]" 1
670 1 45 ALA MB 1 46 ALA H 2.610 . 3.393 2.137 2.137 2.137 . 0 0 "[ ]" 1
671 1 45 ALA MB 1 47 THR H 2.710 . 3.523 2.783 2.783 2.783 . 0 0 "[ ]" 1
672 1 45 ALA MB 1 48 CYS H 3.530 . 4.589 3.296 3.296 3.296 . 0 0 "[ ]" 1
673 1 20 GLU QB 1 45 ALA H 4.550 . 5.915 4.277 4.277 4.277 . 0 0 "[ ]" 1
674 1 20 GLU QG 1 45 ALA H 4.020 . 5.226 4.819 4.819 4.819 . 0 0 "[ ]" 1
675 1 22 LEU HG 1 45 ALA H 4.620 . 6.006 5.765 5.765 5.765 . 0 0 "[ ]" 1
676 1 45 ALA H 1 46 ALA HA 4.260 . 5.538 4.891 4.891 4.891 . 0 0 "[ ]" 1
677 1 45 ALA H 1 47 THR H 4.550 . 5.915 5.746 5.746 5.746 . 0 0 "[ ]" 1
678 1 45 ALA H 1 48 CYS H 4.470 . 5.811 5.810 5.810 5.810 . 0 0 "[ ]" 1
679 1 46 ALA H 1 46 ALA HA 2.930 . 3.809 2.945 2.945 2.945 . 0 0 "[ ]" 1
680 1 46 ALA HA 1 47 THR H 3.270 . 4.251 3.486 3.486 3.486 . 0 0 "[ ]" 1
681 1 45 ALA H 1 46 ALA MB 4.370 . 5.681 5.336 5.336 5.336 . 0 0 "[ ]" 1
682 1 46 ALA H 1 46 ALA MB 2.360 . 3.068 2.374 2.374 2.374 . 0 0 "[ ]" 1
683 1 46 ALA MB 1 47 THR H 2.580 . 3.354 2.871 2.871 2.871 . 0 0 "[ ]" 1
684 1 46 ALA MB 1 48 CYS H 4.220 . 5.486 4.762 4.762 4.762 . 0 0 "[ ]" 1
685 1 20 GLU QG 1 46 ALA H 3.450 . 4.485 4.520 4.520 4.520 0.035 1 0 "[ ]" 1
686 1 45 ALA H 1 46 ALA H 3.590 . 4.667 4.419 4.419 4.419 . 0 0 "[ ]" 1
687 1 46 ALA H 1 47 THR HA 3.400 . 4.420 4.538 4.538 4.538 0.118 1 0 "[ ]" 1
688 1 47 THR H 1 47 THR HA 2.690 . 3.497 2.932 2.932 2.932 . 0 0 "[ ]" 1
689 1 47 THR HA 1 48 CYS H 2.170 . 2.821 2.627 2.627 2.627 . 0 0 "[ ]" 1
690 1 47 THR H 1 47 THR HB 3.130 . 4.069 2.985 2.985 2.985 . 0 0 "[ ]" 1
691 1 46 ALA H 1 47 THR MG 3.910 . 5.083 3.475 3.475 3.475 . 0 0 "[ ]" 1
692 1 47 THR H 1 47 THR MG 3.060 . 3.978 2.258 2.258 2.258 . 0 0 "[ ]" 1
693 1 47 THR MG 1 48 CYS H 2.860 . 3.718 3.812 3.812 3.812 0.094 1 0 "[ ]" 1
694 1 46 ALA H 1 47 THR H 2.440 . 3.172 1.796 1.796 1.796 0.004 1 0 "[ ]" 1
695 1 47 THR H 1 48 CYS H 3.520 . 4.576 3.072 3.072 3.072 . 0 0 "[ ]" 1
696 1 48 CYS H 1 48 CYS HA 2.690 . 3.497 2.692 2.692 2.692 . 0 0 "[ ]" 1
697 1 48 CYS H 1 48 CYS QB 2.430 . 3.159 2.208 2.208 2.208 . 0 0 "[ ]" 1
698 1 22 LEU QB 1 48 CYS H 4.490 . 5.837 4.061 4.061 4.061 . 0 0 "[ ]" 1
699 1 49 PRO HA 1 50 SER H 2.090 . 2.717 2.599 2.599 2.599 . 0 0 "[ ]" 1
700 1 5 THR H 1 5 THR HA 2.570 . 3.341 2.800 2.800 2.800 . 0 0 "[ ]" 1
701 1 5 THR H 1 5 THR HB 3.500 . 4.550 3.727 3.727 3.727 . 0 0 "[ ]" 1
702 1 5 THR HB 1 6 THR H 3.450 . 4.485 3.584 3.584 3.584 . 0 0 "[ ]" 1
703 1 5 THR MG 1 12 SER H 3.080 . 4.004 3.032 3.032 3.032 . 0 0 "[ ]" 1
704 1 5 THR H 1 5 THR MG 2.700 . 3.510 2.519 2.519 2.519 . 0 0 "[ ]" 1
705 1 5 THR MG 1 6 THR H 3.740 . 4.862 3.794 3.794 3.794 . 0 0 "[ ]" 1
706 1 5 THR H 1 12 SER H 3.350 . 4.355 3.305 3.305 3.305 . 0 0 "[ ]" 1
707 1 5 THR H 1 13 ALA HA 3.410 . 4.433 3.616 3.616 3.616 . 0 0 "[ ]" 1
708 1 5 THR H 1 13 ALA MB 3.640 . 4.732 4.088 4.088 4.088 . 0 0 "[ ]" 1
709 1 4 HIS QB 1 5 THR H 3.300 . 4.290 2.111 2.111 2.111 . 0 0 "[ ]" 1
710 1 4 HIS H 1 5 THR H 4.210 . 5.473 4.465 4.465 4.465 . 0 0 "[ ]" 1
711 1 5 THR H 1 42 LEU QB 4.070 . 5.291 3.092 3.092 3.092 . 0 0 "[ ]" 1
712 1 5 THR H 1 42 LEU QD 3.710 . 4.823 3.130 3.130 3.130 . 0 0 "[ ]" 1
713 1 5 THR H 1 6 THR HA 3.930 . 5.109 4.566 4.566 4.566 . 0 0 "[ ]" 1
714 1 5 THR H 1 6 THR MG 4.370 . 5.681 4.095 4.095 4.095 . 0 0 "[ ]" 1
715 1 5 THR H 1 66 ASN QB 4.550 . 5.915 5.985 5.985 5.985 0.070 1 0 "[ ]" 1
716 1 50 SER H 1 50 SER HA 2.660 . 3.458 2.909 2.909 2.909 . 0 0 "[ ]" 1
717 1 50 SER HA 1 51 LYS H 2.110 . 2.743 2.178 2.178 2.178 . 0 0 "[ ]" 1
718 1 50 SER H 1 50 SER QB 2.600 . 3.380 2.721 2.721 2.721 . 0 0 "[ ]" 1
719 1 50 SER QB 1 51 LYS H 2.950 . 3.835 3.007 3.007 3.007 . 0 0 "[ ]" 1
720 1 51 LYS H 1 51 LYS HA 2.720 . 3.536 2.911 2.911 2.911 . 0 0 "[ ]" 1
721 1 51 LYS HA 1 52 LYS H 2.410 . 3.133 3.137 3.137 3.137 0.004 1 0 "[ ]" 1
722 1 51 LYS H 1 51 LYS QB 2.970 . 3.861 2.843 2.843 2.843 . 0 0 "[ ]" 1
723 1 51 LYS QB 1 52 LYS H 3.200 . 4.160 3.949 3.949 3.949 . 0 0 "[ ]" 1
724 1 51 LYS QB 1 54 TYR H 4.420 . 5.746 4.480 4.480 4.480 . 0 0 "[ ]" 1
725 1 51 LYS H 1 51 LYS QD 2.890 . 3.757 3.343 3.343 3.343 . 0 0 "[ ]" 1
726 1 51 LYS QD 1 52 LYS H 3.900 . 5.070 3.575 3.575 3.575 . 0 0 "[ ]" 1
727 1 51 LYS H 1 51 LYS QG 2.860 . 3.718 1.804 1.804 1.804 . 0 0 "[ ]" 1
728 1 51 LYS QG 1 52 LYS H 3.740 . 4.862 3.850 3.850 3.850 . 0 0 "[ ]" 1
729 1 52 LYS H 1 52 LYS QB 3.280 . 4.264 2.159 2.159 2.159 . 0 0 "[ ]" 1
730 1 52 LYS H 1 52 LYS QG 3.380 . 4.394 3.807 3.807 3.807 . 0 0 "[ ]" 1
731 1 52 LYS H 1 55 GLU H 4.300 . 5.590 5.018 5.018 5.018 . 0 0 "[ ]" 1
732 1 54 TYR H 1 54 TYR HA 2.820 . 3.666 2.785 2.785 2.785 . 0 0 "[ ]" 1
733 1 54 TYR HA 1 55 GLU H 4.050 . 5.265 3.016 3.016 3.016 . 0 0 "[ ]" 1
734 1 54 TYR QB 1 55 GLU H 4.020 . 5.226 3.791 3.791 3.791 . 0 0 "[ ]" 1
735 1 28 TRP HA 1 54 TYR QD 3.740 . 4.862 4.869 4.869 4.869 0.007 1 0 "[ ]" 1
736 1 28 TRP QB 1 54 TYR QD 3.090 . 4.017 3.173 3.173 3.173 . 0 0 "[ ]" 1
737 1 29 CYS H 1 54 TYR QD 4.180 . 5.434 3.908 3.908 3.908 . 0 0 "[ ]" 1
738 1 52 LYS QE 1 54 TYR QD 3.970 . 5.161 5.175 5.175 5.175 0.014 1 0 "[ ]" 1
739 1 54 TYR HA 1 54 TYR QD 2.650 . 3.445 2.858 2.858 2.858 . 0 0 "[ ]" 1
740 1 54 TYR QB 1 54 TYR QD 2.560 . 3.328 2.134 2.134 2.134 . 0 0 "[ ]" 1
741 1 54 TYR H 1 54 TYR QD 3.570 . 4.641 4.609 4.609 4.609 . 0 0 "[ ]" 1
742 1 54 TYR QD 1 55 GLU HA 3.700 . 4.810 4.256 4.256 4.256 . 0 0 "[ ]" 1
743 1 54 TYR QD 1 55 GLU QB 3.550 . 4.615 4.700 4.700 4.700 0.085 1 0 "[ ]" 1
744 1 54 TYR QD 1 55 GLU QG 3.580 . 4.654 2.945 2.945 2.945 . 0 0 "[ ]" 1
745 1 54 TYR H 1 54 TYR QB 3.010 . 3.913 3.016 3.016 3.016 . 0 0 "[ ]" 1
746 1 54 TYR H 1 55 GLU QG 3.220 . 4.186 2.794 2.794 2.794 . 0 0 "[ ]" 1
747 1 54 TYR H 1 55 GLU H 3.290 . 4.277 1.853 1.853 1.853 . 0 0 "[ ]" 1
748 1 29 CYS H 1 55 GLU QB 4.430 . 5.759 4.695 4.695 4.695 . 0 0 "[ ]" 1
749 1 54 TYR H 1 55 GLU QB 4.630 . 6.019 4.091 4.091 4.091 . 0 0 "[ ]" 1
750 1 55 GLU H 1 55 GLU QB 2.990 . 3.887 3.098 3.098 3.098 . 0 0 "[ ]" 1
751 1 55 GLU QB 1 56 GLU H 3.260 . 4.238 1.995 1.995 1.995 . 0 0 "[ ]" 1
752 1 55 GLU H 1 55 GLU QG 3.690 . 4.797 2.701 2.701 2.701 . 0 0 "[ ]" 1
753 1 51 LYS HA 1 55 GLU H 4.410 . 5.733 4.109 4.109 4.109 . 0 0 "[ ]" 1
754 1 52 LYS HA 1 55 GLU H 4.510 . 5.863 4.088 4.088 4.088 . 0 0 "[ ]" 1
755 1 52 LYS QB 1 55 GLU H 4.210 . 5.473 5.476 5.476 5.476 0.003 1 0 "[ ]" 1
756 1 52 LYS QE 1 55 GLU H 3.900 . 5.070 5.080 5.080 5.080 0.010 1 0 "[ ]" 1
757 1 52 LYS QG 1 55 GLU H 4.350 . 5.655 5.729 5.729 5.729 0.074 1 0 "[ ]" 1
758 1 54 TYR QD 1 55 GLU H 3.800 . 4.940 4.798 4.798 4.798 . 0 0 "[ ]" 1
759 1 55 GLU H 1 56 GLU H 3.960 . 5.148 4.310 4.310 4.310 . 0 0 "[ ]" 1
760 1 55 GLU H 1 57 VAL QG 4.440 . 5.772 5.807 5.807 5.807 0.035 1 0 "[ ]" 1
761 1 56 GLU H 1 56 GLU HA 2.980 . 3.874 2.947 2.947 2.947 . 0 0 "[ ]" 1
762 1 56 GLU HA 1 57 VAL H 2.220 . 2.886 2.443 2.443 2.443 . 0 0 "[ ]" 1
763 1 56 GLU H 1 56 GLU QB 2.940 . 3.822 2.552 2.552 2.552 . 0 0 "[ ]" 1
764 1 56 GLU QB 1 57 VAL H 3.300 . 4.290 3.139 3.139 3.139 . 0 0 "[ ]" 1
765 1 56 GLU H 1 56 GLU QG 3.920 . 5.096 4.144 4.144 4.144 . 0 0 "[ ]" 1
766 1 56 GLU QG 1 57 VAL H 3.970 . 5.161 2.016 2.016 2.016 . 0 0 "[ ]" 1
767 1 27 MET H 1 56 GLU H 3.190 . 4.147 2.719 2.719 2.719 . 0 0 "[ ]" 1
768 1 28 TRP HA 1 56 GLU H 2.770 . 3.601 3.621 3.621 3.621 0.020 1 0 "[ ]" 1
769 1 28 TRP QB 1 56 GLU H 3.670 . 4.771 3.791 3.791 3.791 . 0 0 "[ ]" 1
770 1 55 GLU HA 1 56 GLU H 2.500 . 3.250 2.789 2.789 2.789 . 0 0 "[ ]" 1
771 1 57 VAL HA 1 58 THR H 2.370 . 3.081 2.137 2.137 2.137 . 0 0 "[ ]" 1
772 1 57 VAL HB 1 58 THR H 3.610 . 4.693 4.383 4.383 4.383 . 0 0 "[ ]" 1
773 1 27 MET H 1 57 VAL QG 3.720 . 4.836 4.438 4.438 4.438 . 0 0 "[ ]" 1
774 1 57 VAL H 1 57 VAL QG 2.950 . 3.835 2.537 2.537 2.537 . 0 0 "[ ]" 1
775 1 57 VAL QG 1 58 THR H 2.880 . 3.744 2.794 2.794 2.794 . 0 0 "[ ]" 1
776 1 57 VAL QG 1 59 CYS H 3.810 . 4.953 3.591 3.591 3.591 . 0 0 "[ ]" 1
777 1 56 GLU H 1 57 VAL H 3.860 . 5.018 4.471 4.471 4.471 . 0 0 "[ ]" 1
778 1 57 VAL H 1 58 THR H 3.730 . 4.849 3.850 3.850 3.850 . 0 0 "[ ]" 1
779 1 25 ARG H 1 58 THR HA 4.120 . 5.356 4.326 4.326 4.326 . 0 0 "[ ]" 1
780 1 58 THR HA 1 59 CYS H 2.210 . 2.873 2.141 2.141 2.141 . 0 0 "[ ]" 1
781 1 58 THR H 1 58 THR HB 3.040 . 3.952 2.967 2.967 2.967 . 0 0 "[ ]" 1
782 1 58 THR HB 1 59 CYS H 3.120 . 4.056 4.087 4.087 4.087 0.031 1 0 "[ ]" 1
783 1 58 THR H 1 58 THR MG 3.320 . 4.316 3.771 3.771 3.771 . 0 0 "[ ]" 1
784 1 58 THR MG 1 59 CYS H 2.950 . 3.835 3.269 3.269 3.269 . 0 0 "[ ]" 1
785 1 24 TYR QB 1 58 THR H 4.060 . 5.278 4.129 4.129 4.129 . 0 0 "[ ]" 1
786 1 24 TYR QD 1 58 THR H 4.200 . 5.460 4.885 4.885 4.885 . 0 0 "[ ]" 1
787 1 25 ARG H 1 58 THR H 3.250 . 4.225 2.264 2.264 2.264 . 0 0 "[ ]" 1
788 1 25 ARG H 1 59 CYS HA 3.340 . 4.342 4.048 4.048 4.048 . 0 0 "[ ]" 1
789 1 59 CYS HA 1 60 CYS H 2.390 . 3.107 2.137 2.137 2.137 . 0 0 "[ ]" 1
790 1 59 CYS H 1 59 CYS QB 3.140 . 3.705 2.682 2.682 2.682 . 0 0 "[ ]" 1
791 1 6 THR HA 2 10 TYR QD 3.190 . 4.147 3.559 3.559 3.559 . 0 0 "[ ]" 1
792 1 6 THR HA 1 7 ALA H 3.340 . 4.342 2.258 2.258 2.258 . 0 0 "[ ]" 1
793 1 6 THR H 1 6 THR HB 2.590 . 3.367 3.623 3.623 3.623 0.256 1 0 "[ ]" 1
794 1 6 THR MG 2 10 TYR QE 3.600 . 4.680 2.867 2.867 2.867 . 0 0 "[ ]" 1
795 1 6 THR MG 1 42 LEU H 3.090 . 4.017 1.860 1.860 1.860 . 0 0 "[ ]" 1
796 1 6 THR H 1 6 THR MG 3.380 . 4.394 2.626 2.626 2.626 . 0 0 "[ ]" 1
797 1 6 THR MG 1 7 ALA H 4.120 . 5.356 4.255 4.255 4.255 . 0 0 "[ ]" 1
798 1 6 THR MG 1 8 THR H 4.590 . 5.967 6.091 6.091 6.091 0.124 1 0 "[ ]" 1
799 1 6 THR H 1 41 GLU HA 4.230 . 5.499 4.306 4.306 4.306 . 0 0 "[ ]" 1
800 1 6 THR H 1 42 LEU HA 4.300 . 5.590 4.833 4.833 4.833 . 0 0 "[ ]" 1
801 1 6 THR H 1 42 LEU QB 3.680 . 4.784 2.706 2.706 2.706 . 0 0 "[ ]" 1
802 1 6 THR H 1 42 LEU HG 3.350 . 4.355 4.257 4.257 4.257 . 0 0 "[ ]" 1
803 1 5 THR H 1 6 THR H 3.930 . 5.109 4.280 4.280 4.280 . 0 0 "[ ]" 1
804 1 6 THR H 1 7 ALA H 2.940 . 3.822 3.950 3.950 3.950 0.128 1 0 "[ ]" 1
805 1 60 CYS H 1 60 CYS HA 2.870 . 3.731 2.938 2.938 2.938 . 0 0 "[ ]" 1
806 1 60 CYS HA 1 61 SER H 2.320 . 3.016 2.324 2.324 2.324 . 0 0 "[ ]" 1
807 1 60 CYS HA 1 62 THR H 3.520 . 4.576 4.599 4.599 4.599 0.023 1 0 "[ ]" 1
808 1 60 CYS H 1 60 CYS QB 3.470 . 4.511 3.025 3.025 3.025 . 0 0 "[ ]" 1
809 1 60 CYS QB 1 61 SER H 2.740 . 3.562 2.731 2.731 2.731 . 0 0 "[ ]" 1
810 1 60 CYS QB 1 62 THR H 3.470 . 4.511 3.334 3.334 3.334 . 0 0 "[ ]" 1
811 1 22 LEU HA 1 60 CYS H 3.640 . 4.732 4.583 4.583 4.583 . 0 0 "[ ]" 1
812 1 22 LEU QB 1 60 CYS H 4.090 . 5.317 4.020 4.020 4.020 . 0 0 "[ ]" 1
813 1 23 CYS H 1 60 CYS H 2.930 . 3.809 3.338 3.338 3.338 . 0 0 "[ ]" 1
814 1 24 TYR QB 1 60 CYS H 4.280 . 5.564 4.459 4.459 4.459 . 0 0 "[ ]" 1
815 1 24 TYR QD 1 60 CYS H 4.560 . 5.928 5.935 5.935 5.935 0.007 1 0 "[ ]" 1
816 1 58 THR MG 1 60 CYS H 4.030 . 5.239 4.994 4.994 4.994 . 0 0 "[ ]" 1
817 1 59 CYS QB 1 60 CYS H 2.920 . 3.796 3.411 3.411 3.411 . 0 0 "[ ]" 1
818 1 60 CYS H 1 61 SER HA 4.160 . 5.408 4.778 4.778 4.778 . 0 0 "[ ]" 1
819 1 61 SER H 1 61 SER HA 2.810 . 3.653 2.949 2.949 2.949 . 0 0 "[ ]" 1
820 1 61 SER H 1 61 SER QB 3.190 . 4.147 2.816 2.816 2.816 . 0 0 "[ ]" 1
821 1 22 LEU HG 1 61 SER H 4.040 . 5.252 3.890 3.890 3.890 . 0 0 "[ ]" 1
822 1 60 CYS H 1 61 SER H 3.850 . 5.005 4.448 4.448 4.448 . 0 0 "[ ]" 1
823 1 61 SER H 1 62 THR HA 4.270 . 5.551 4.904 4.904 4.904 . 0 0 "[ ]" 1
824 1 62 THR H 1 62 THR HA 2.860 . 3.718 2.933 2.933 2.933 . 0 0 "[ ]" 1
825 1 62 THR HA 1 63 ASP H 2.110 . 2.743 2.321 2.321 2.321 . 0 0 "[ ]" 1
826 1 62 THR H 1 62 THR HB 3.410 . 4.433 3.739 3.739 3.739 . 0 0 "[ ]" 1
827 1 62 THR H 1 62 THR HG1 2.930 . 3.809 3.034 3.034 3.034 . 0 0 "[ ]" 1
828 1 62 THR HG1 1 65 CYS H 4.300 . 5.590 4.833 4.833 4.833 . 0 0 "[ ]" 1
829 1 1 ILE MD 1 62 THR H 4.460 . 5.798 4.214 4.214 4.214 . 0 0 "[ ]" 1
830 1 1 ILE QG 1 62 THR H 4.410 . 5.733 3.807 3.807 3.807 . 0 0 "[ ]" 1
831 1 61 SER HA 1 62 THR H 2.880 . 3.744 2.716 2.716 2.716 . 0 0 "[ ]" 1
832 1 61 SER QB 1 62 THR H 3.860 . 5.018 4.079 4.079 4.079 . 0 0 "[ ]" 1
833 1 61 SER H 1 62 THR H 2.760 . 3.588 3.042 3.042 3.042 . 0 0 "[ ]" 1
834 1 62 THR H 1 63 ASP H 3.590 . 4.667 4.432 4.432 4.432 . 0 0 "[ ]" 1
835 1 62 THR H 1 65 CYS HA 3.880 . 5.044 5.172 5.172 5.172 0.128 1 0 "[ ]" 1
836 1 62 THR H 1 65 CYS H 4.080 . 5.304 3.927 3.927 3.927 . 0 0 "[ ]" 1
837 1 63 ASP H 1 63 ASP HA 2.700 . 3.510 2.672 2.672 2.672 . 0 0 "[ ]" 1
838 1 63 ASP HA 1 64 LYS H 2.390 . 3.107 2.094 2.094 2.094 . 0 0 "[ ]" 1
839 1 63 ASP HA 1 65 CYS H 3.210 . 4.173 4.193 4.193 4.193 0.020 1 0 "[ ]" 1
840 1 63 ASP H 1 63 ASP QB 2.550 . 3.315 2.539 2.539 2.539 . 0 0 "[ ]" 1
841 1 63 ASP QB 1 64 LYS H 3.620 . 4.368 3.247 3.247 3.247 . 0 0 "[ ]" 1
842 1 1 ILE MD 1 63 ASP H 3.230 . 4.199 4.214 4.214 4.214 0.015 1 0 "[ ]" 1
843 1 2 VAL HB 1 63 ASP H 3.370 . 4.381 4.483 4.483 4.483 0.102 1 0 "[ ]" 1
844 1 62 THR HG1 1 63 ASP H 2.720 . 3.536 3.463 3.463 3.463 . 0 0 "[ ]" 1
845 1 63 ASP H 1 64 LYS H 3.560 . 4.628 4.454 4.454 4.454 . 0 0 "[ ]" 1
846 1 64 LYS H 1 64 LYS HA 2.590 . 3.367 2.332 2.332 2.332 . 0 0 "[ ]" 1
847 1 64 LYS HA 1 65 CYS H 2.860 . 3.718 2.552 2.552 2.552 . 0 0 "[ ]" 1
848 1 64 LYS HA 1 66 ASN H 3.490 . 4.537 3.030 3.030 3.030 . 0 0 "[ ]" 1
849 1 64 LYS H 1 64 LYS QB 3.300 . 4.290 2.963 2.963 2.963 . 0 0 "[ ]" 1
850 1 64 LYS QB 1 65 CYS H 4.070 . 5.083 3.946 3.946 3.946 . 0 0 "[ ]" 1
851 1 64 LYS H 1 64 LYS QD 3.800 . 4.940 4.664 4.664 4.664 . 0 0 "[ ]" 1
852 1 64 LYS QD 1 65 CYS H 4.030 . 5.239 5.301 5.301 5.301 0.062 1 0 "[ ]" 1
853 1 64 LYS H 1 64 LYS QE 3.770 . 4.901 4.950 4.950 4.950 0.049 1 0 "[ ]" 1
854 1 64 LYS H 1 64 LYS QG 3.450 . 4.485 2.857 2.857 2.857 . 0 0 "[ ]" 1
855 1 64 LYS QG 1 65 CYS H 4.130 . 5.369 4.157 4.157 4.157 . 0 0 "[ ]" 1
856 1 2 VAL HB 1 64 LYS H 3.500 . 4.550 2.246 2.246 2.246 . 0 0 "[ ]" 1
857 1 64 LYS H 1 65 CYS HA 4.440 . 5.772 5.406 5.406 5.406 . 0 0 "[ ]" 1
858 1 65 CYS H 1 65 CYS HA 2.580 . 3.354 2.884 2.884 2.884 . 0 0 "[ ]" 1
859 1 65 CYS HA 1 66 ASN H 3.330 . 4.329 3.172 3.172 3.172 . 0 0 "[ ]" 1
860 1 62 THR H 1 65 CYS QB 3.240 . 4.212 2.840 2.840 2.840 . 0 0 "[ ]" 1
861 1 64 LYS H 1 65 CYS QB 4.600 . 5.980 4.994 4.994 4.994 . 0 0 "[ ]" 1
862 1 65 CYS H 1 65 CYS QB 2.660 . 3.458 2.661 2.661 2.661 . 0 0 "[ ]" 1
863 1 65 CYS QB 1 66 ASN H 4.250 . 5.304 3.972 3.972 3.972 . 0 0 "[ ]" 1
864 1 2 VAL HB 1 65 CYS H 4.200 . 5.460 5.267 5.267 5.267 . 0 0 "[ ]" 1
865 1 2 VAL QG 1 65 CYS H 4.400 . 5.720 4.812 4.812 4.812 . 0 0 "[ ]" 1
866 1 23 CYS QB 1 65 CYS H 4.280 . 5.564 3.032 3.032 3.032 . 0 0 "[ ]" 1
867 1 4 HIS HD1 1 65 CYS H 3.830 . 4.979 4.991 4.991 4.991 0.012 1 0 "[ ]" 1
868 1 4 HIS H 1 65 CYS H 4.440 . 5.772 4.503 4.503 4.503 . 0 0 "[ ]" 1
869 1 62 THR HA 1 65 CYS H 4.480 . 5.824 5.398 5.398 5.398 . 0 0 "[ ]" 1
870 1 62 THR HB 1 65 CYS H 4.280 . 5.564 5.077 5.077 5.077 . 0 0 "[ ]" 1
871 1 63 ASP QB 1 65 CYS H 4.430 . 5.759 4.941 4.941 4.941 . 0 0 "[ ]" 1
872 1 64 LYS H 1 65 CYS H 2.980 . 3.874 3.179 3.179 3.179 . 0 0 "[ ]" 1
873 1 65 CYS H 1 66 ASN H 2.930 . 3.809 2.699 2.699 2.699 . 0 0 "[ ]" 1
874 1 65 CYS H 1 66 ASN HA 3.940 . 5.122 5.060 5.060 5.060 . 0 0 "[ ]" 1
875 1 66 ASN H 1 66 ASN QB 3.270 . 4.251 2.980 2.980 2.980 . 0 0 "[ ]" 1
876 1 23 CYS QB 1 66 ASN QD 3.630 . 4.719 2.933 2.933 2.933 . 0 0 "[ ]" 1
877 1 24 TYR H 1 66 ASN QD 3.490 . 4.537 4.031 4.031 4.031 . 0 0 "[ ]" 1
878 1 25 ARG HA 1 66 ASN QD 4.380 . 5.694 4.388 4.388 4.388 . 0 0 "[ ]" 1
879 1 3 CYS QB 1 66 ASN QD 3.170 . 4.121 4.055 4.055 4.055 . 0 0 "[ ]" 1
880 1 42 LEU QB 1 66 ASN QD 3.470 . 4.511 1.867 1.867 1.867 . 0 0 "[ ]" 1
881 1 42 LEU QD 1 66 ASN QD 4.340 . 5.642 2.608 2.608 2.608 . 0 0 "[ ]" 1
882 1 42 LEU HG 1 66 ASN QD 3.390 . 4.407 4.449 4.449 4.449 0.042 1 0 "[ ]" 1
883 1 43 GLY QA 1 66 ASN QD 4.240 . 5.512 3.468 3.468 3.468 . 0 0 "[ ]" 1
884 1 66 ASN HA 1 66 ASN QD 3.690 . 4.797 4.339 4.339 4.339 . 0 0 "[ ]" 1
885 1 4 HIS QB 1 66 ASN H 4.270 . 5.551 3.444 3.444 3.444 . 0 0 "[ ]" 1
886 1 4 HIS H 1 66 ASN H 3.920 . 5.096 3.622 3.622 3.622 . 0 0 "[ ]" 1
887 1 64 LYS QD 1 66 ASN H 4.480 . 5.824 5.280 5.280 5.280 . 0 0 "[ ]" 1
888 1 64 LYS H 1 66 ASN H 4.070 . 5.291 5.009 5.009 5.009 . 0 0 "[ ]" 1
889 1 66 ASN H 1 67 PRO QB 3.550 . 4.615 4.696 4.696 4.696 0.081 1 0 "[ ]" 1
890 1 66 ASN H 1 67 PRO QD 4.310 . 5.603 2.906 2.906 2.906 . 0 0 "[ ]" 1
891 1 66 ASN H 1 67 PRO QG 4.500 . 5.850 4.839 4.839 4.839 . 0 0 "[ ]" 1
892 1 68 HIS H 1 68 HIS HA 3.000 . 3.900 2.891 2.891 2.891 . 0 0 "[ ]" 1
893 1 68 HIS HA 1 70 LYS H 4.250 . 5.525 4.842 4.842 4.842 . 0 0 "[ ]" 1
894 1 68 HIS H 1 68 HIS QB 2.680 . 3.484 2.154 2.154 2.154 . 0 0 "[ ]" 1
895 1 11 ILE QG 1 68 HIS HD1 2.470 . 3.211 3.234 3.234 3.234 0.023 1 0 "[ ]" 1
896 1 68 HIS HD1 2 10 TYR HA 4.210 . 5.473 5.571 5.571 5.571 0.098 1 0 "[ ]" 1
897 1 68 HIS HD1 2 12 THR HB 4.090 . 5.317 4.924 4.924 4.924 . 0 0 "[ ]" 1
898 1 40 VAL HB 1 68 HIS HD1 3.170 . 4.121 4.125 4.125 4.125 0.004 1 0 "[ ]" 1
899 1 40 VAL QG 1 68 HIS HD1 2.700 . 3.510 2.884 2.884 2.884 . 0 0 "[ ]" 1
900 1 42 LEU QD 1 68 HIS HD1 3.930 . 5.109 2.411 2.411 2.411 . 0 0 "[ ]" 1
901 1 42 LEU HG 1 68 HIS HD1 3.260 . 4.238 3.257 3.257 3.257 . 0 0 "[ ]" 1
902 1 68 HIS HA 1 68 HIS HD1 3.270 . 4.251 3.054 3.054 3.054 . 0 0 "[ ]" 1
903 1 68 HIS QB 1 68 HIS HD1 2.740 . 3.562 2.354 2.354 2.354 . 0 0 "[ ]" 1
904 1 68 HIS H 1 68 HIS HD1 3.730 . 4.849 3.677 3.677 3.677 . 0 0 "[ ]" 1
905 1 68 HIS HD1 1 69 PRO QB 3.810 . 4.953 4.761 4.761 4.761 . 0 0 "[ ]" 1
906 1 68 HIS HD1 1 70 LYS QE 4.590 . 5.967 5.975 5.975 5.975 0.008 1 0 "[ ]" 1
907 1 68 HIS HD1 1 71 GLN QG 4.450 . 5.785 4.132 4.132 4.132 . 0 0 "[ ]" 1
908 1 68 HIS HE1 2 12 THR MG 4.630 . 6.019 5.441 5.441 5.441 . 0 0 "[ ]" 1
909 1 40 VAL HB 1 68 HIS HE1 4.520 . 5.876 2.584 2.584 2.584 . 0 0 "[ ]" 1
910 1 42 LEU QD 1 68 HIS HE1 3.760 . 4.888 3.212 3.212 3.212 . 0 0 "[ ]" 1
911 1 6 THR MG 1 68 HIS HE1 3.410 . 4.433 2.297 2.297 2.297 . 0 0 "[ ]" 1
912 1 4 HIS QB 1 68 HIS H 4.360 . 5.668 5.539 5.539 5.539 . 0 0 "[ ]" 1
913 1 4 HIS HD1 1 68 HIS H 3.850 . 5.005 5.060 5.060 5.060 0.055 1 0 "[ ]" 1
914 1 67 PRO HA 1 68 HIS H 2.450 . 3.185 2.420 2.420 2.420 . 0 0 "[ ]" 1
915 1 67 PRO QB 1 68 HIS H 4.480 . 5.824 2.540 2.540 2.540 . 0 0 "[ ]" 1
916 1 67 PRO QG 1 68 HIS H 3.060 . 3.978 3.996 3.996 3.996 0.018 1 0 "[ ]" 1
917 1 68 HIS H 1 72 ARG QB 3.500 . 4.550 3.769 3.769 3.769 . 0 0 "[ ]" 1
918 1 69 PRO HA 1 70 LYS H 3.400 . 4.420 3.578 3.578 3.578 . 0 0 "[ ]" 1
919 1 69 PRO QB 1 70 LYS H 4.140 . 5.382 2.284 2.284 2.284 . 0 0 "[ ]" 1
920 1 69 PRO QD 1 70 LYS H 4.020 . 5.226 1.987 1.987 1.987 . 0 0 "[ ]" 1
921 1 69 PRO QG 1 70 LYS H 3.650 . 4.745 2.656 2.656 2.656 . 0 0 "[ ]" 1
922 1 7 ALA H 1 7 ALA HA 2.890 . 3.757 2.876 2.876 2.876 . 0 0 "[ ]" 1
923 1 6 THR H 1 7 ALA MB 3.890 . 5.057 3.620 3.620 3.620 . 0 0 "[ ]" 1
924 1 7 ALA H 1 7 ALA MB 2.480 . 3.224 2.749 2.749 2.749 . 0 0 "[ ]" 1
925 1 7 ALA MB 1 8 THR H 3.070 . 3.991 2.520 2.520 2.520 . 0 0 "[ ]" 1
926 1 6 THR HB 1 7 ALA H 4.600 . 5.980 3.934 3.934 3.934 . 0 0 "[ ]" 1
927 1 7 ALA H 1 8 THR HB 4.610 . 5.993 5.109 5.109 5.109 . 0 0 "[ ]" 1
928 1 70 LYS H 1 70 LYS HA 2.910 . 3.783 2.838 2.838 2.838 . 0 0 "[ ]" 1
929 1 70 LYS HA 1 71 GLN H 2.940 . 3.822 3.478 3.478 3.478 . 0 0 "[ ]" 1
930 1 70 LYS H 1 70 LYS QB 2.930 . 3.809 2.075 2.075 2.075 . 0 0 "[ ]" 1
931 1 70 LYS QB 1 71 GLN H 3.570 . 4.641 2.900 2.900 2.900 . 0 0 "[ ]" 1
932 1 70 LYS H 1 70 LYS QG 3.710 . 4.823 3.220 3.220 3.220 . 0 0 "[ ]" 1
933 1 70 LYS QG 1 71 GLN H 4.180 . 5.434 4.595 4.595 4.595 . 0 0 "[ ]" 1
934 1 68 HIS QB 1 70 LYS H 3.970 . 5.161 3.924 3.924 3.924 . 0 0 "[ ]" 1
935 1 70 LYS H 1 71 GLN QG 3.930 . 5.109 5.119 5.119 5.119 0.010 1 0 "[ ]" 1
936 1 71 GLN H 1 71 GLN HA 2.970 . 3.861 2.935 2.935 2.935 . 0 0 "[ ]" 1
937 1 11 ILE MD 1 71 GLN QE 4.560 . 5.928 3.461 3.461 3.461 . 0 0 "[ ]" 1
938 1 11 ILE QG 1 71 GLN QE 4.200 . 5.460 4.181 4.181 4.181 . 0 0 "[ ]" 1
939 1 71 GLN H 1 71 GLN QG 2.530 . 3.289 3.315 3.315 3.315 0.026 1 0 "[ ]" 1
940 1 71 GLN QG 1 72 ARG H 2.870 . 3.731 3.789 3.789 3.789 0.058 1 0 "[ ]" 1
941 1 68 HIS HA 1 71 GLN H 4.380 . 5.694 4.600 4.600 4.600 . 0 0 "[ ]" 1
942 1 68 HIS QB 1 71 GLN H 3.600 . 4.680 2.345 2.345 2.345 . 0 0 "[ ]" 1
943 1 69 PRO HA 1 71 GLN H 3.620 . 4.706 4.461 4.461 4.461 . 0 0 "[ ]" 1
944 1 70 LYS H 1 71 GLN H 2.630 . 3.419 2.498 2.498 2.498 . 0 0 "[ ]" 1
945 1 71 GLN H 1 72 ARG H 3.630 . 4.719 4.247 4.247 4.247 . 0 0 "[ ]" 1
946 1 72 ARG H 1 72 ARG HA 2.900 . 3.770 2.760 2.760 2.760 . 0 0 "[ ]" 1
947 1 72 ARG H 1 72 ARG QB 3.120 . 4.056 3.016 3.016 3.016 . 0 0 "[ ]" 1
948 1 72 ARG H 1 72 ARG HE 4.010 . 5.213 5.218 5.218 5.218 0.005 1 0 "[ ]" 1
949 1 72 ARG H 1 72 ARG QG 2.830 . 3.679 3.781 3.781 3.781 0.102 1 0 "[ ]" 1
950 1 71 GLN HA 1 72 ARG H 2.360 . 3.068 2.140 2.140 2.140 . 0 0 "[ ]" 1
951 1 72 ARG H 1 74 GLY QA 4.160 . 5.408 4.188 4.188 4.188 . 0 0 "[ ]" 1
952 1 74 GLY H 1 74 GLY QA 2.550 . 3.315 2.210 2.210 2.210 . 0 0 "[ ]" 1
953 1 73 PRO HA 1 74 GLY H 2.360 . 3.068 2.747 2.747 2.747 . 0 0 "[ ]" 1
954 1 8 THR H 1 8 THR HB 3.790 . 4.927 2.857 2.857 2.857 . 0 0 "[ ]" 1
955 1 8 THR MG 2 8 TRP HD1 4.200 . 5.460 3.377 3.377 3.377 . 0 0 "[ ]" 1
956 1 7 ALA H 1 8 THR MG 3.860 . 5.018 3.267 3.267 3.267 . 0 0 "[ ]" 1
957 1 8 THR H 1 8 THR MG 2.850 . 3.705 1.839 1.839 1.839 . 0 0 "[ ]" 1
958 1 7 ALA HA 1 8 THR H 3.220 . 4.186 3.612 3.612 3.612 . 0 0 "[ ]" 1
959 1 9 SER H 1 9 SER HA 2.730 . 3.549 2.829 2.829 2.829 . 0 0 "[ ]" 1
960 1 9 SER H 1 9 SER QB 3.300 . 4.290 2.193 2.193 2.193 . 0 0 "[ ]" 1
961 1 9 SER H 2 8 TRP HD1 4.480 . 5.824 4.939 4.939 4.939 . 0 0 "[ ]" 1
962 1 9 SER H 2 8 TRP HZ2 4.510 . 5.863 5.925 5.925 5.925 0.062 1 0 "[ ]" 1
963 1 8 THR MG 1 9 SER H 3.330 . 4.329 2.562 2.562 2.562 . 0 0 "[ ]" 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 212
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 1.324
_Distance_constraint_stats_list.Viol_max 0.174
_Distance_constraint_stats_list.Viol_rms 0.0244
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0552
_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 VAL 0.021 0.021 1 0 "[ ]"
1 3 CYS 0.093 0.087 1 0 "[ ]"
1 4 HIS 0.000 0.000 . 0 "[ ]"
1 5 THR 0.111 0.073 1 0 "[ ]"
1 6 THR 0.162 0.125 1 0 "[ ]"
1 7 ALA 0.038 0.038 1 0 "[ ]"
1 8 THR 0.038 0.038 1 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 ILE 0.000 0.000 . 0 "[ ]"
1 12 SER 0.133 0.133 1 0 "[ ]"
1 13 ALA 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 THR 0.021 0.021 1 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 17 PRO 0.000 0.000 . 0 "[ ]"
1 21 ASN 0.000 0.000 . 0 "[ ]"
1 22 LEU 0.025 0.014 1 0 "[ ]"
1 23 CYS 0.020 0.014 1 0 "[ ]"
1 24 TYR 0.072 0.070 1 0 "[ ]"
1 25 ARG 0.000 0.000 . 0 "[ ]"
1 26 LYS 0.025 0.025 1 0 "[ ]"
1 27 MET 0.025 0.025 1 0 "[ ]"
1 28 TRP 0.000 0.000 . 0 "[ ]"
1 29 CYS 0.275 0.174 1 0 "[ ]"
1 30 ASP 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.000 0.000 . 0 "[ ]"
1 33 CYS 0.102 0.102 1 0 "[ ]"
1 34 SER 0.000 0.000 . 0 "[ ]"
1 38 LYS 0.000 0.000 . 0 "[ ]"
1 39 VAL 0.174 0.174 1 0 "[ ]"
1 40 VAL 0.038 0.038 1 0 "[ ]"
1 41 GLU 0.000 0.000 . 0 "[ ]"
1 42 LEU 0.073 0.073 1 0 "[ ]"
1 43 GLY 0.000 0.000 . 0 "[ ]"
1 44 CYS 0.000 0.000 . 0 "[ ]"
1 45 ALA 0.000 0.000 . 0 "[ ]"
1 46 ALA 0.000 0.000 . 0 "[ ]"
1 47 THR 0.000 0.000 . 0 "[ ]"
1 48 CYS 0.000 0.000 . 0 "[ ]"
1 50 SER 0.000 0.000 . 0 "[ ]"
1 51 LYS 0.001 0.001 1 0 "[ ]"
1 54 TYR 0.116 0.116 1 0 "[ ]"
1 55 GLU 0.116 0.116 1 0 "[ ]"
1 56 GLU 0.000 0.000 . 0 "[ ]"
1 57 VAL 0.011 0.010 1 0 "[ ]"
1 58 THR 0.010 0.010 1 0 "[ ]"
1 59 CYS 0.002 0.002 1 0 "[ ]"
1 60 CYS 0.070 0.070 1 0 "[ ]"
1 61 SER 0.017 0.011 1 0 "[ ]"
1 62 THR 0.100 0.094 1 0 "[ ]"
1 63 ASP 0.000 0.000 . 0 "[ ]"
1 64 LYS 0.087 0.087 1 0 "[ ]"
1 65 CYS 0.000 0.000 . 0 "[ ]"
1 66 ASN 0.000 0.000 . 0 "[ ]"
1 68 HIS 0.038 0.038 1 0 "[ ]"
1 70 LYS 0.000 0.000 . 0 "[ ]"
2 2 GLU 0.000 0.000 . 0 "[ ]"
2 6 LYS 0.133 0.133 1 0 "[ ]"
2 7 HIS 0.000 0.000 . 0 "[ ]"
2 8 TRP 0.004 0.004 1 0 "[ ]"
2 9 VAL 0.000 0.000 . 0 "[ ]"
2 10 TYR 0.125 0.125 1 0 "[ ]"
2 11 TYR 0.000 0.000 . 0 "[ ]"
2 12 THR 0.000 0.000 . 0 "[ ]"
2 14 CYS 0.118 0.118 1 0 "[ ]"
2 15 PRO 0.139 0.118 1 0 "[ ]"
2 16 ASP 0.000 0.000 . 0 "[ ]"
2 17 THR 0.000 0.000 . 0 "[ ]"
2 19 TYR 0.000 0.000 . 0 "[ ]"
2 20 LEU 0.004 0.004 1 0 "[ ]"
2 21 ASP 0.000 0.000 . 0 "[ ]"
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 10 PRO HA 1 10 PRO QB 2.400 . 3.120 2.207 2.207 2.207 . 0 0 "[ ]" 2
2 1 10 PRO HA 1 11 ILE QG 4.090 . 5.317 3.844 3.844 3.844 . 0 0 "[ ]" 2
3 1 11 ILE HA 1 11 ILE QG 2.600 . 3.380 2.100 2.100 2.100 . 0 0 "[ ]" 2
4 1 12 SER HA 1 12 SER QB 2.070 . 2.691 2.184 2.184 2.184 . 0 0 "[ ]" 2
5 1 12 SER QB 2 6 LYS QB 3.370 . 4.381 4.514 4.514 4.514 0.133 1 0 "[ ]" 2
6 1 12 SER QB 2 6 LYS QD 3.640 . 4.732 2.020 2.020 2.020 . 0 0 "[ ]" 2
7 1 12 SER QB 2 6 LYS QG 3.310 . 4.303 3.224 3.224 3.224 . 0 0 "[ ]" 2
8 1 13 ALA HA 1 13 ALA MB 2.210 . 2.873 2.097 2.097 2.097 . 0 0 "[ ]" 2
9 1 13 ALA HA 1 14 VAL QG 2.890 . 3.757 3.432 3.432 3.432 . 0 0 "[ ]" 2
10 1 5 THR MG 1 13 ALA HA 3.030 . 3.939 2.930 2.930 2.930 . 0 0 "[ ]" 2
11 1 14 VAL HA 1 14 VAL HB 2.130 . 2.769 2.506 2.506 2.506 . 0 0 "[ ]" 2
12 1 14 VAL HA 1 14 VAL QG 2.430 . 3.159 2.270 2.270 2.270 . 0 0 "[ ]" 2
13 1 16 CYS HA 1 16 CYS QB 2.660 . 3.458 2.273 2.273 2.273 . 0 0 "[ ]" 2
14 1 16 CYS HA 1 17 PRO QD 2.480 . 3.224 1.928 1.928 1.928 . 0 0 "[ ]" 2
15 2 2 GLU HA 2 2 GLU QG 2.550 . 3.315 2.258 2.258 2.258 . 0 0 "[ ]" 2
16 2 6 LYS HA 2 6 LYS QB 2.460 . 3.198 2.539 2.539 2.539 . 0 0 "[ ]" 2
17 2 6 LYS HA 2 6 LYS QG 2.360 . 3.068 2.243 2.243 2.243 . 0 0 "[ ]" 2
18 2 7 HIS HA 2 7 HIS QB 2.560 . 3.328 2.417 2.417 2.417 . 0 0 "[ ]" 2
19 2 7 HIS HA 2 8 TRP HA 4.040 . 5.252 4.453 4.453 4.453 . 0 0 "[ ]" 2
20 2 8 TRP HA 2 20 LEU HA 2.720 . 3.536 2.862 2.862 2.862 . 0 0 "[ ]" 2
21 2 8 TRP HA 2 20 LEU HG 3.430 . 4.459 4.463 4.463 4.463 0.004 1 0 "[ ]" 2
22 2 9 VAL HA 2 9 VAL QG 2.200 . 2.860 2.144 2.144 2.144 . 0 0 "[ ]" 2
23 2 10 TYR HA 2 10 TYR QB 2.670 . 3.471 2.488 2.488 2.488 . 0 0 "[ ]" 2
24 1 40 VAL QG 2 10 TYR QB 3.290 . 4.277 2.809 2.809 2.809 . 0 0 "[ ]" 2
25 1 39 VAL HA 2 11 TYR HA 2.470 . 3.211 2.439 2.439 2.439 . 0 0 "[ ]" 2
26 2 12 THR HA 2 12 THR HB 2.090 . 2.717 2.287 2.287 2.287 . 0 0 "[ ]" 2
27 2 12 THR HA 2 12 THR MG 2.140 . 2.782 2.676 2.676 2.676 . 0 0 "[ ]" 2
28 2 14 CYS HA 2 14 CYS QB 2.470 . 3.211 2.161 2.161 2.161 . 0 0 "[ ]" 2
29 2 14 CYS HA 2 15 PRO QB 3.250 . 4.225 4.343 4.343 4.343 0.118 1 0 "[ ]" 2
30 2 14 CYS HA 2 15 PRO QG 3.290 . 4.277 3.844 3.844 3.844 . 0 0 "[ ]" 2
31 2 15 PRO HA 2 15 PRO QG 2.680 . 3.484 3.505 3.505 3.505 0.021 1 0 "[ ]" 2
32 1 70 LYS QE 2 15 PRO HA 3.720 . 4.836 4.457 4.457 4.457 . 0 0 "[ ]" 2
33 2 16 ASP HA 2 16 ASP QB 2.430 . 3.159 2.371 2.371 2.371 . 0 0 "[ ]" 2
34 2 17 THR HA 2 17 THR MG 2.400 . 3.120 2.550 2.550 2.550 . 0 0 "[ ]" 2
35 2 19 TYR HA 2 19 TYR QB 2.330 . 3.029 2.315 2.315 2.315 . 0 0 "[ ]" 2
36 2 20 LEU HA 2 20 LEU HG 2.640 . 3.432 2.515 2.515 2.515 . 0 0 "[ ]" 2
37 1 2 VAL HA 1 15 THR HA 2.130 . 2.769 2.222 2.222 2.222 . 0 0 "[ ]" 2
38 1 2 VAL HA 1 15 THR HB 3.310 . 4.303 4.324 4.324 4.324 0.021 1 0 "[ ]" 2
39 1 2 VAL HA 1 2 VAL HB 2.690 . 3.497 3.034 3.034 3.034 . 0 0 "[ ]" 2
40 1 2 VAL HA 1 2 VAL QG 2.140 . 2.782 2.074 2.074 2.074 . 0 0 "[ ]" 2
41 2 21 ASP HA 2 21 ASP QB 2.560 . 3.328 2.430 2.430 2.430 . 0 0 "[ ]" 2
42 1 21 ASN HA 1 21 ASN QB 2.290 . 2.977 2.226 2.226 2.226 . 0 0 "[ ]" 2
43 1 22 LEU HA 1 22 LEU QD 2.330 . 3.029 2.427 2.427 2.427 . 0 0 "[ ]" 2
44 1 22 LEU HA 1 22 LEU HG 2.630 . 3.419 2.309 2.309 2.309 . 0 0 "[ ]" 2
45 1 22 LEU HA 1 23 CYS QB 3.760 . 4.888 4.362 4.362 4.362 . 0 0 "[ ]" 2
46 1 22 LEU HA 1 61 SER HA 2.850 . 3.705 2.322 2.322 2.322 . 0 0 "[ ]" 2
47 1 22 LEU HA 1 61 SER QB 3.400 . 4.420 3.303 3.303 3.303 . 0 0 "[ ]" 2
48 1 22 LEU HA 1 23 CYS HA 3.650 . 4.745 4.377 4.377 4.377 . 0 0 "[ ]" 2
49 1 22 LEU QB 1 23 CYS HA 4.180 . 5.434 4.302 4.302 4.302 . 0 0 "[ ]" 2
50 1 22 LEU HG 1 23 CYS HA 4.350 . 5.655 5.669 5.669 5.669 0.014 1 0 "[ ]" 2
51 1 23 CYS HA 1 23 CYS QB 2.620 . 3.406 2.364 2.364 2.364 . 0 0 "[ ]" 2
52 1 23 CYS HA 1 24 TYR QB 3.960 . 5.148 4.429 4.429 4.429 . 0 0 "[ ]" 2
53 1 3 CYS QB 1 23 CYS HA 3.420 . 4.446 4.452 4.452 4.452 0.006 1 0 "[ ]" 2
54 1 23 CYS HA 1 44 CYS HA 2.580 . 3.354 2.450 2.450 2.450 . 0 0 "[ ]" 2
55 1 23 CYS HA 1 44 CYS QB 3.660 . 4.758 3.821 3.821 3.821 . 0 0 "[ ]" 2
56 1 23 CYS QB 1 24 TYR HA 3.750 . 4.875 4.322 4.322 4.322 . 0 0 "[ ]" 2
57 1 24 TYR HA 1 24 TYR QB 2.430 . 3.159 2.176 2.176 2.176 . 0 0 "[ ]" 2
58 1 24 TYR HA 1 25 ARG HA 3.600 . 4.680 4.387 4.387 4.387 . 0 0 "[ ]" 2
59 1 24 TYR HA 1 58 THR HB 3.880 . 5.044 4.372 4.372 4.372 . 0 0 "[ ]" 2
60 1 24 TYR HA 1 59 CYS HA 2.300 . 2.990 2.652 2.652 2.652 . 0 0 "[ ]" 2
61 1 24 TYR HA 1 59 CYS QB 3.450 . 4.485 4.487 4.487 4.487 0.002 1 0 "[ ]" 2
62 1 24 TYR HA 1 60 CYS QB 4.020 . 5.226 5.296 5.296 5.296 0.070 1 0 "[ ]" 2
63 1 24 TYR HA 1 66 ASN QB 4.040 . 5.252 4.072 4.072 4.072 . 0 0 "[ ]" 2
64 1 25 ARG HA 1 25 ARG QG 2.810 . 3.653 2.476 2.476 2.476 . 0 0 "[ ]" 2
65 1 25 ARG HA 1 42 LEU HA 2.710 . 3.523 3.203 3.203 3.203 . 0 0 "[ ]" 2
66 1 26 LYS HA 1 26 LYS QE 3.810 . 4.953 2.368 2.368 2.368 . 0 0 "[ ]" 2
67 1 26 LYS HA 1 26 LYS QG 2.670 . 3.471 2.679 2.679 2.679 . 0 0 "[ ]" 2
68 1 26 LYS HA 1 57 VAL HA 2.300 . 2.990 2.484 2.484 2.484 . 0 0 "[ ]" 2
69 1 26 LYS HA 1 57 VAL QG 2.690 . 3.497 2.942 2.942 2.942 . 0 0 "[ ]" 2
70 1 26 LYS HA 1 27 MET HA 3.900 . 5.070 4.423 4.423 4.423 . 0 0 "[ ]" 2
71 1 26 LYS QE 1 27 MET HA 3.570 . 4.641 4.666 4.666 4.666 0.025 1 0 "[ ]" 2
72 1 27 MET HA 1 27 MET QB 2.600 . 3.380 2.296 2.296 2.296 . 0 0 "[ ]" 2
73 1 27 MET HA 1 27 MET QG 2.710 . 3.523 2.571 2.571 2.571 . 0 0 "[ ]" 2
74 1 27 MET HA 1 28 TRP HA 3.960 . 5.148 4.387 4.387 4.387 . 0 0 "[ ]" 2
75 1 27 MET HA 1 28 TRP QB 4.250 . 5.525 4.363 4.363 4.363 . 0 0 "[ ]" 2
76 1 27 MET HA 1 39 VAL HB 4.350 . 5.655 4.460 4.460 4.460 . 0 0 "[ ]" 2
77 1 27 MET HA 1 39 VAL QG 3.760 . 4.888 3.278 3.278 3.278 . 0 0 "[ ]" 2
78 1 27 MET HA 1 40 VAL HA 2.740 . 3.562 2.670 2.670 2.670 . 0 0 "[ ]" 2
79 1 27 MET HA 1 40 VAL HB 4.570 . 5.941 5.554 5.554 5.554 . 0 0 "[ ]" 2
80 1 27 MET HA 1 40 VAL QG 3.410 . 4.433 3.429 3.429 3.429 . 0 0 "[ ]" 2
81 1 27 MET QG 1 40 VAL QG 3.200 . 4.160 2.061 2.061 2.061 . 0 0 "[ ]" 2
82 1 27 MET QB 1 28 TRP HA 3.160 . 4.108 4.032 4.032 4.032 . 0 0 "[ ]" 2
83 1 28 TRP HA 1 28 TRP QB 2.220 . 2.886 2.173 2.173 2.173 . 0 0 "[ ]" 2
84 1 28 TRP HA 1 29 CYS QB 3.220 . 4.186 4.175 4.175 4.175 . 0 0 "[ ]" 2
85 1 28 TRP HA 1 55 GLU HA 2.900 . 3.770 2.946 2.946 2.946 . 0 0 "[ ]" 2
86 1 28 TRP HA 1 55 GLU QB 3.510 . 4.563 2.697 2.697 2.697 . 0 0 "[ ]" 2
87 1 28 TRP HA 1 55 GLU QG 3.200 . 4.160 3.604 3.604 3.604 . 0 0 "[ ]" 2
88 1 28 TRP HA 1 29 CYS HA 4.040 . 5.252 4.382 4.382 4.382 . 0 0 "[ ]" 2
89 1 29 CYS HA 1 30 ASP QB 4.440 . 5.772 4.027 4.027 4.027 . 0 0 "[ ]" 2
90 1 29 CYS HA 1 33 CYS QB 3.350 . 4.355 4.457 4.457 4.457 0.102 1 0 "[ ]" 2
91 1 29 CYS HA 1 38 LYS HA 2.490 . 3.237 2.282 2.282 2.282 . 0 0 "[ ]" 2
92 1 29 CYS HA 1 38 LYS QD 3.420 . 4.446 3.848 3.848 3.848 . 0 0 "[ ]" 2
93 1 29 CYS HA 1 38 LYS QG 3.050 . 3.965 1.965 1.965 1.965 . 0 0 "[ ]" 2
94 1 29 CYS HA 1 39 VAL HB 3.340 . 4.342 4.516 4.516 4.516 0.174 1 0 "[ ]" 2
95 1 29 CYS HA 1 39 VAL QG 4.320 . 5.616 4.601 4.601 4.601 . 0 0 "[ ]" 2
96 1 2 VAL QG 1 3 CYS HA 2.790 . 3.627 3.160 3.160 3.160 . 0 0 "[ ]" 2
97 1 3 CYS HA 1 23 CYS QB 3.620 . 4.706 3.904 3.904 3.904 . 0 0 "[ ]" 2
98 1 3 CYS HA 1 3 CYS QB 2.520 . 3.276 2.475 2.475 2.475 . 0 0 "[ ]" 2
99 1 3 CYS HA 1 64 LYS QD 4.120 . 5.356 5.443 5.443 5.443 0.087 1 0 "[ ]" 2
100 1 3 CYS HA 1 64 LYS QG 3.470 . 4.511 4.320 4.320 4.320 . 0 0 "[ ]" 2
101 1 31 ALA HA 1 31 ALA MB 2.300 . 2.990 2.064 2.064 2.064 . 0 0 "[ ]" 2
102 1 33 CYS HA 1 33 CYS QB 2.280 . 2.964 2.480 2.480 2.480 . 0 0 "[ ]" 2
103 1 34 SER HA 1 34 SER QB 2.230 . 2.899 2.541 2.541 2.541 . 0 0 "[ ]" 2
104 1 39 VAL HA 2 11 TYR QB 3.400 . 4.420 3.932 3.932 3.932 . 0 0 "[ ]" 2
105 1 39 VAL HA 1 39 VAL HB 2.420 . 3.146 2.951 2.951 2.951 . 0 0 "[ ]" 2
106 1 39 VAL HA 1 39 VAL QG 2.450 . 3.185 2.064 2.064 2.064 . 0 0 "[ ]" 2
107 1 39 VAL HB 1 39 VAL QG 2.160 . 2.808 1.885 1.885 1.885 . 0 0 "[ ]" 2
108 1 4 HIS HA 1 13 ALA HA 2.220 . 2.886 2.021 2.021 2.021 . 0 0 "[ ]" 2
109 1 4 HIS HA 1 13 ALA MB 2.760 . 3.588 2.629 2.629 2.629 . 0 0 "[ ]" 2
110 1 4 HIS HA 1 4 HIS QB 2.590 . 3.367 2.438 2.438 2.438 . 0 0 "[ ]" 2
111 1 4 HIS HA 1 5 THR HB 3.990 . 5.187 4.683 4.683 4.683 . 0 0 "[ ]" 2
112 1 4 HIS HA 1 5 THR MG 3.280 . 4.264 3.278 3.278 3.278 . 0 0 "[ ]" 2
113 1 27 MET QG 1 40 VAL HA 2.690 . 3.497 2.415 2.415 2.415 . 0 0 "[ ]" 2
114 1 39 VAL HB 1 40 VAL HA 4.530 . 5.889 5.114 5.114 5.114 . 0 0 "[ ]" 2
115 1 39 VAL QG 1 40 VAL HA 3.540 . 4.602 3.089 3.089 3.089 . 0 0 "[ ]" 2
116 1 40 VAL HA 1 40 VAL QG 2.620 . 3.406 2.036 2.036 2.036 . 0 0 "[ ]" 2
117 1 41 GLU HA 2 9 VAL HA 4.260 . 5.538 4.964 4.964 4.964 . 0 0 "[ ]" 2
118 1 40 VAL HA 1 41 GLU HA 3.670 . 4.771 4.386 4.386 4.386 . 0 0 "[ ]" 2
119 1 41 GLU HA 1 41 GLU QG 2.510 . 3.263 3.210 3.210 3.210 . 0 0 "[ ]" 2
120 1 6 THR MG 1 41 GLU HA 2.770 . 3.601 2.812 2.812 2.812 . 0 0 "[ ]" 2
121 1 42 LEU HA 1 43 GLY QA 3.630 . 4.719 3.915 3.915 3.915 . 0 0 "[ ]" 2
122 1 6 THR MG 1 42 LEU HA 3.560 . 4.628 3.807 3.807 3.807 . 0 0 "[ ]" 2
123 1 40 VAL QG 1 42 LEU QD 2.360 . 3.068 2.268 2.268 2.268 . 0 0 "[ ]" 2
124 1 42 LEU HA 1 42 LEU QD 2.420 . 3.146 1.908 1.908 1.908 . 0 0 "[ ]" 2
125 1 42 LEU HA 1 42 LEU HG 2.760 . 3.588 3.384 3.384 3.384 . 0 0 "[ ]" 2
126 1 23 CYS QB 1 44 CYS HA 4.120 . 5.356 4.423 4.423 4.423 . 0 0 "[ ]" 2
127 1 3 CYS QB 1 44 CYS HA 3.630 . 4.719 4.334 4.334 4.334 . 0 0 "[ ]" 2
128 1 43 GLY QA 1 44 CYS HA 3.890 . 5.057 3.943 3.943 3.943 . 0 0 "[ ]" 2
129 1 44 CYS HA 1 44 CYS QB 2.650 . 3.445 2.334 2.334 2.334 . 0 0 "[ ]" 2
130 1 44 CYS HA 1 45 ALA HA 3.490 . 4.537 4.408 4.408 4.408 . 0 0 "[ ]" 2
131 1 44 CYS HA 1 45 ALA MB 3.250 . 4.225 4.000 4.000 4.000 . 0 0 "[ ]" 2
132 1 45 ALA HA 1 45 ALA MB 2.130 . 2.769 2.119 2.119 2.119 . 0 0 "[ ]" 2
133 1 46 ALA HA 1 46 ALA MB 2.080 . 2.704 2.090 2.090 2.090 . 0 0 "[ ]" 2
134 1 46 ALA HA 1 47 THR MG 4.020 . 5.226 5.176 5.176 5.176 . 0 0 "[ ]" 2
135 1 47 THR HA 1 47 THR HB 2.040 . 2.652 2.484 2.484 2.484 . 0 0 "[ ]" 2
136 1 47 THR HA 1 48 CYS QB 3.590 . 4.667 4.309 4.309 4.309 . 0 0 "[ ]" 2
137 1 46 ALA MB 1 47 THR HB 3.410 . 4.433 3.537 3.537 3.537 . 0 0 "[ ]" 2
138 1 47 THR HB 1 47 THR MG 2.150 . 2.795 2.074 2.074 2.074 . 0 0 "[ ]" 2
139 1 48 CYS HA 1 48 CYS QB 2.610 . 3.393 2.409 2.409 2.409 . 0 0 "[ ]" 2
140 1 4 HIS QB 1 5 THR HA 3.560 . 4.628 3.705 3.705 3.705 . 0 0 "[ ]" 2
141 1 5 THR HA 1 42 LEU QD 2.970 . 3.861 3.373 3.373 3.373 . 0 0 "[ ]" 2
142 1 5 THR HA 1 42 LEU HG 3.020 . 3.926 3.999 3.999 3.999 0.073 1 0 "[ ]" 2
143 1 5 THR HA 1 5 THR HB 1.990 . 2.587 2.333 2.333 2.333 . 0 0 "[ ]" 2
144 1 5 THR HA 1 5 THR MG 2.490 . 3.237 3.185 3.185 3.185 . 0 0 "[ ]" 2
145 1 5 THR HA 1 6 THR MG 3.120 . 4.056 3.228 3.228 3.228 . 0 0 "[ ]" 2
146 1 5 THR HB 1 5 THR MG 2.100 . 2.730 2.078 2.078 2.078 . 0 0 "[ ]" 2
147 1 5 THR MG 2 6 LYS QD 3.310 . 4.303 2.908 2.908 2.908 . 0 0 "[ ]" 2
148 1 50 SER HA 1 50 SER QB 1.800 . 2.340 2.245 2.245 2.245 . 0 0 "[ ]" 2
149 1 51 LYS HA 1 57 VAL QG 2.430 . 3.159 3.160 3.160 3.160 0.001 1 0 "[ ]" 2
150 1 54 TYR HA 1 54 TYR QB 2.390 . 3.107 2.441 2.441 2.441 . 0 0 "[ ]" 2
151 1 28 TRP QB 1 55 GLU HA 2.630 . 3.419 3.202 3.202 3.202 . 0 0 "[ ]" 2
152 1 54 TYR QB 1 55 GLU HA 3.390 . 4.407 4.523 4.523 4.523 0.116 1 0 "[ ]" 2
153 1 55 GLU HA 1 55 GLU QB 2.600 . 3.380 2.222 2.222 2.222 . 0 0 "[ ]" 2
154 1 55 GLU HA 1 55 GLU QG 2.740 . 3.562 2.749 2.749 2.749 . 0 0 "[ ]" 2
155 1 55 GLU HA 1 56 GLU QB 3.640 . 4.732 4.001 4.001 4.001 . 0 0 "[ ]" 2
156 1 56 GLU HA 1 56 GLU QG 2.380 . 3.094 2.172 2.172 2.172 . 0 0 "[ ]" 2
157 1 56 GLU HA 1 57 VAL HA 3.830 . 4.979 4.572 4.572 4.572 . 0 0 "[ ]" 2
158 1 57 VAL HA 1 57 VAL QG 2.320 . 3.016 2.297 2.297 2.297 . 0 0 "[ ]" 2
159 1 57 VAL QG 1 58 THR HA 2.750 . 3.575 3.585 3.585 3.585 0.010 1 0 "[ ]" 2
160 1 58 THR HA 1 58 THR HB 2.400 . 3.120 2.955 2.955 2.955 . 0 0 "[ ]" 2
161 1 58 THR HA 1 58 THR MG 1.820 . 2.366 2.247 2.247 2.247 . 0 0 "[ ]" 2
162 1 58 THR HB 1 58 THR MG 1.900 . 2.470 2.116 2.116 2.116 . 0 0 "[ ]" 2
163 1 22 LEU QD 1 59 CYS HA 3.520 . 4.576 3.380 3.380 3.380 . 0 0 "[ ]" 2
164 1 23 CYS QB 1 59 CYS HA 4.260 . 5.538 5.368 5.368 5.368 . 0 0 "[ ]" 2
165 1 24 TYR QB 1 59 CYS HA 3.070 . 3.991 3.361 3.361 3.361 . 0 0 "[ ]" 2
166 1 58 THR HA 1 59 CYS HA 3.820 . 4.966 4.405 4.405 4.405 . 0 0 "[ ]" 2
167 1 58 THR HB 1 59 CYS HA 4.120 . 5.356 4.688 4.688 4.688 . 0 0 "[ ]" 2
168 1 59 CYS HA 1 59 CYS QB 2.530 . 3.289 2.262 2.262 2.262 . 0 0 "[ ]" 2
169 1 59 CYS HA 1 60 CYS HA 3.930 . 5.109 4.387 4.387 4.387 . 0 0 "[ ]" 2
170 1 59 CYS HA 1 60 CYS QB 4.290 . 5.577 4.411 4.411 4.411 . 0 0 "[ ]" 2
171 1 48 CYS QB 1 59 CYS QB 3.500 . 4.550 2.368 2.368 2.368 . 0 0 "[ ]" 2
172 1 6 THR HA 1 11 ILE HA 2.730 . 3.549 2.944 2.944 2.944 . 0 0 "[ ]" 2
173 1 6 THR HA 1 11 ILE QG 2.630 . 3.419 2.985 2.985 2.985 . 0 0 "[ ]" 2
174 1 6 THR HA 2 10 TYR QB 3.940 . 5.122 5.247 5.247 5.247 0.125 1 0 "[ ]" 2
175 1 5 THR MG 1 6 THR HA 3.370 . 4.381 4.419 4.419 4.419 0.038 1 0 "[ ]" 2
176 1 6 THR HA 1 6 THR MG 2.190 . 2.847 2.335 2.335 2.335 . 0 0 "[ ]" 2
177 1 6 THR HB 1 11 ILE QG 3.570 . 4.641 4.224 4.224 4.224 . 0 0 "[ ]" 2
178 1 6 THR HB 2 10 TYR QB 3.590 . 4.667 3.506 3.506 3.506 . 0 0 "[ ]" 2
179 1 6 THR HB 1 41 GLU HA 3.450 . 4.485 3.845 3.845 3.845 . 0 0 "[ ]" 2
180 1 6 THR HB 1 42 LEU QD 3.790 . 4.927 4.716 4.716 4.716 . 0 0 "[ ]" 2
181 1 6 THR HB 1 42 LEU HG 3.580 . 4.654 4.499 4.499 4.499 . 0 0 "[ ]" 2
182 1 6 THR HA 1 6 THR HB 2.370 . 3.081 2.430 2.430 2.430 . 0 0 "[ ]" 2
183 1 6 THR HB 1 6 THR MG 2.340 . 3.042 2.106 2.106 2.106 . 0 0 "[ ]" 2
184 1 6 THR HB 1 7 ALA HA 4.190 . 5.447 4.531 4.531 4.531 . 0 0 "[ ]" 2
185 1 6 THR HB 1 7 ALA MB 4.550 . 5.915 4.832 4.832 4.832 . 0 0 "[ ]" 2
186 1 6 THR MG 1 11 ILE QG 2.550 . 3.315 2.503 2.503 2.503 . 0 0 "[ ]" 2
187 1 6 THR MG 1 42 LEU QD 2.360 . 3.068 2.447 2.447 2.447 . 0 0 "[ ]" 2
188 1 60 CYS HA 1 60 CYS QB 2.140 . 2.782 2.182 2.182 2.182 . 0 0 "[ ]" 2
189 1 22 LEU QB 1 61 SER HA 3.310 . 4.303 4.249 4.249 4.249 . 0 0 "[ ]" 2
190 1 22 LEU QD 1 61 SER HA 2.060 . 2.678 2.689 2.689 2.689 0.011 1 0 "[ ]" 2
191 1 22 LEU HG 1 61 SER HA 3.530 . 4.589 2.824 2.824 2.824 . 0 0 "[ ]" 2
192 1 23 CYS QB 1 61 SER HA 4.070 . 5.291 4.580 4.580 4.580 . 0 0 "[ ]" 2
193 1 61 SER HA 1 61 SER QB 2.120 . 2.756 2.176 2.176 2.176 . 0 0 "[ ]" 2
194 1 61 SER HA 1 62 THR HA 3.400 . 4.420 4.382 4.382 4.382 . 0 0 "[ ]" 2
195 1 61 SER HA 1 62 THR HG1 3.410 . 4.433 4.439 4.439 4.439 0.006 1 0 "[ ]" 2
196 1 22 LEU HG 1 61 SER QB 2.820 . 3.666 2.542 2.542 2.542 . 0 0 "[ ]" 2
197 1 61 SER QB 1 62 THR HA 4.040 . 5.252 4.700 4.700 4.700 . 0 0 "[ ]" 2
198 1 62 THR HA 1 62 THR HB 1.900 . 2.470 2.564 2.564 2.564 0.094 1 0 "[ ]" 2
199 1 63 ASP HA 1 63 ASP QB 2.400 . 3.120 2.392 2.392 2.392 . 0 0 "[ ]" 2
200 1 64 LYS HA 1 65 CYS HA 3.720 . 4.836 4.535 4.535 4.535 . 0 0 "[ ]" 2
201 1 65 CYS HA 1 65 CYS QB 2.030 . 2.639 2.165 2.165 2.165 . 0 0 "[ ]" 2
202 1 65 CYS HA 1 66 ASN HA 3.640 . 4.732 4.521 4.521 4.521 . 0 0 "[ ]" 2
203 1 66 ASN HA 1 66 ASN QB 2.270 . 2.951 2.182 2.182 2.182 . 0 0 "[ ]" 2
204 1 40 VAL QG 1 68 HIS HA 2.750 . 3.575 3.613 3.613 3.613 0.038 1 0 "[ ]" 2
205 1 42 LEU QD 1 68 HIS HA 2.760 . 3.588 3.321 3.321 3.321 . 0 0 "[ ]" 2
206 1 7 ALA HA 1 7 ALA MB 2.220 . 2.886 2.094 2.094 2.094 . 0 0 "[ ]" 2
207 1 7 ALA HA 1 8 THR MG 3.810 . 4.953 4.991 4.991 4.991 0.038 1 0 "[ ]" 2
208 1 7 ALA MB 2 6 LYS QD 3.310 . 4.303 1.995 1.995 1.995 . 0 0 "[ ]" 2
209 1 70 LYS HA 1 70 LYS QB 2.180 . 2.834 2.527 2.527 2.527 . 0 0 "[ ]" 2
210 1 70 LYS HA 1 70 LYS QG 2.580 . 3.354 2.527 2.527 2.527 . 0 0 "[ ]" 2
211 1 8 THR HA 1 8 THR MG 3.160 . 4.108 3.193 3.193 3.193 . 0 0 "[ ]" 2
212 1 8 THR MG 2 6 LYS QD 3.310 . 4.303 2.599 2.599 2.599 . 0 0 "[ ]" 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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.000 0.000 . 0 "[ ]"
1 23 CYS 0.000 0.000 . 0 "[ ]"
1 29 CYS 0.000 0.000 . 0 "[ ]"
1 33 CYS 0.000 0.000 . 0 "[ ]"
1 44 CYS 0.000 0.000 . 0 "[ ]"
1 48 CYS 0.000 0.000 . 0 "[ ]"
1 59 CYS 0.000 0.000 . 0 "[ ]"
1 60 CYS 0.000 0.000 . 0 "[ ]"
1 65 CYS 0.000 0.000 . 0 "[ ]"
2 13 CYS 0.000 0.000 . 0 "[ ]"
2 14 CYS 0.000 0.000 . 0 "[ ]"
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 CYS SG 1 23 CYS SG 2.020 . 2.120 2.028 2.028 2.028 . 0 0 "[ ]" 3
2 1 16 CYS SG 1 44 CYS SG 2.020 . 2.120 2.032 2.032 2.032 . 0 0 "[ ]" 3
3 1 29 CYS SG 1 33 CYS SG 2.020 . 2.120 2.033 2.033 2.033 . 0 0 "[ ]" 3
4 1 48 CYS SG 1 59 CYS SG 2.020 . 2.120 2.031 2.031 2.031 . 0 0 "[ ]" 3
5 1 60 CYS SG 1 65 CYS SG 2.020 . 2.120 2.024 2.024 2.024 . 0 0 "[ ]" 3
6 2 13 CYS SG 2 14 CYS SG 2.020 . 2.120 2.053 2.053 2.053 . 0 0 "[ ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 58
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 1.172
_Distance_constraint_stats_list.Viol_max 0.168
_Distance_constraint_stats_list.Viol_rms 0.0395
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0202
_Distance_constraint_stats_list.Viol_average_violations_only 0.0558
_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 1 ILE 0.031 0.031 1 0 "[ ]"
1 3 CYS 0.009 0.009 1 0 "[ ]"
1 5 THR 0.037 0.037 1 0 "[ ]"
1 12 SER 0.037 0.037 1 0 "[ ]"
1 14 VAL 0.009 0.009 1 0 "[ ]"
1 16 CYS 0.031 0.031 1 0 "[ ]"
1 22 LEU 0.030 0.030 1 0 "[ ]"
1 23 CYS 0.016 0.016 1 0 "[ ]"
1 24 TYR 0.099 0.069 1 0 "[ ]"
1 25 ARG 0.032 0.020 1 0 "[ ]"
1 26 LYS 0.077 0.077 1 0 "[ ]"
1 27 MET 0.000 0.000 . 0 "[ ]"
1 28 TRP 0.043 0.043 1 0 "[ ]"
1 30 ASP 0.270 0.168 1 0 "[ ]"
1 37 GLY 0.270 0.168 1 0 "[ ]"
1 38 LYS 0.081 0.079 1 0 "[ ]"
1 39 VAL 0.043 0.043 1 0 "[ ]"
1 40 VAL 0.219 0.155 1 0 "[ ]"
1 41 GLU 0.077 0.077 1 0 "[ ]"
1 43 GLY 0.099 0.069 1 0 "[ ]"
1 45 ALA 0.030 0.030 1 0 "[ ]"
1 56 GLU 0.000 0.000 . 0 "[ ]"
1 58 THR 0.032 0.020 1 0 "[ ]"
1 60 CYS 0.016 0.016 1 0 "[ ]"
2 7 HIS 0.105 0.105 1 0 "[ ]"
2 9 VAL 0.123 0.123 1 0 "[ ]"
2 10 TYR 0.219 0.155 1 0 "[ ]"
2 12 THR 0.081 0.079 1 0 "[ ]"
2 19 TYR 0.123 0.123 1 0 "[ ]"
2 21 ASP 0.105 0.105 1 0 "[ ]"
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 1 ILE O 1 16 CYS H 2.050 . 2.300 2.331 2.331 2.331 0.031 1 0 "[ ]" 4
2 1 1 ILE O 1 16 CYS N 2.900 2.500 3.300 3.153 3.153 3.153 . 0 0 "[ ]" 4
3 1 3 CYS H 1 14 VAL O 2.050 . 2.300 2.309 2.309 2.309 0.009 1 0 "[ ]" 4
4 1 3 CYS N 1 14 VAL O 2.900 2.500 3.300 2.810 2.810 2.810 . 0 0 "[ ]" 4
5 1 3 CYS O 1 14 VAL H 2.050 . 2.300 1.924 1.924 1.924 . 0 0 "[ ]" 4
6 1 3 CYS O 1 14 VAL N 2.900 2.500 3.300 2.670 2.670 2.670 . 0 0 "[ ]" 4
7 1 5 THR H 1 12 SER O 2.050 . 2.300 1.902 1.902 1.902 . 0 0 "[ ]" 4
8 1 5 THR N 1 12 SER O 2.900 2.500 3.300 2.528 2.528 2.528 . 0 0 "[ ]" 4
9 1 5 THR O 1 12 SER H 2.050 . 2.300 1.763 1.763 1.763 0.037 1 0 "[ ]" 4
10 1 5 THR O 1 12 SER N 2.900 2.500 3.300 2.605 2.605 2.605 . 0 0 "[ ]" 4
11 1 22 LEU H 1 45 ALA O 2.050 . 2.300 2.285 2.285 2.285 . 0 0 "[ ]" 4
12 1 22 LEU N 1 45 ALA O 2.900 2.500 3.300 2.967 2.967 2.967 . 0 0 "[ ]" 4
13 1 22 LEU O 1 45 ALA H 2.050 . 2.300 1.770 1.770 1.770 0.030 1 0 "[ ]" 4
14 1 22 LEU O 1 45 ALA N 2.900 2.500 3.300 2.674 2.674 2.674 . 0 0 "[ ]" 4
15 1 23 CYS H 1 60 CYS O 2.050 . 2.300 1.810 1.810 1.810 . 0 0 "[ ]" 4
16 1 23 CYS N 1 60 CYS O 2.900 2.500 3.300 2.671 2.671 2.671 . 0 0 "[ ]" 4
17 1 23 CYS O 1 60 CYS H 2.050 . 2.300 2.316 2.316 2.316 0.016 1 0 "[ ]" 4
18 1 23 CYS O 1 60 CYS N 2.900 2.500 3.300 3.208 3.208 3.208 . 0 0 "[ ]" 4
19 1 24 TYR H 1 43 GLY O 2.050 . 2.300 2.101 2.101 2.101 . 0 0 "[ ]" 4
20 1 24 TYR N 1 43 GLY O 2.900 2.500 3.300 2.938 2.938 2.938 . 0 0 "[ ]" 4
21 1 24 TYR O 1 43 GLY H 2.050 . 2.300 2.369 2.369 2.369 0.069 1 0 "[ ]" 4
22 1 24 TYR O 1 43 GLY N 2.900 2.500 3.300 3.330 3.330 3.330 0.030 1 0 "[ ]" 4
23 1 25 ARG H 1 58 THR O 2.050 . 2.300 2.312 2.312 2.312 0.012 1 0 "[ ]" 4
24 1 25 ARG N 1 58 THR O 2.900 2.500 3.300 3.042 3.042 3.042 . 0 0 "[ ]" 4
25 1 25 ARG O 1 58 THR H 2.050 . 2.300 2.320 2.320 2.320 0.020 1 0 "[ ]" 4
26 1 25 ARG O 1 58 THR N 2.900 2.500 3.300 3.208 3.208 3.208 . 0 0 "[ ]" 4
27 1 26 LYS H 1 41 GLU O 2.050 . 2.300 2.377 2.377 2.377 0.077 1 0 "[ ]" 4
28 1 26 LYS N 1 41 GLU O 2.900 2.500 3.300 3.206 3.206 3.206 . 0 0 "[ ]" 4
29 1 26 LYS O 1 41 GLU H 2.050 . 2.300 2.050 2.050 2.050 . 0 0 "[ ]" 4
30 1 26 LYS O 1 41 GLU N 2.900 2.500 3.300 3.015 3.015 3.015 . 0 0 "[ ]" 4
31 1 27 MET H 1 56 GLU O 2.050 . 2.300 2.207 2.207 2.207 . 0 0 "[ ]" 4
32 1 27 MET N 1 56 GLU O 2.900 2.500 3.300 3.125 3.125 3.125 . 0 0 "[ ]" 4
33 1 27 MET O 1 56 GLU H 2.050 . 2.300 1.840 1.840 1.840 . 0 0 "[ ]" 4
34 1 27 MET O 1 56 GLU N 2.900 2.500 3.300 2.699 2.699 2.699 . 0 0 "[ ]" 4
35 1 28 TRP H 1 39 VAL O 2.050 . 2.300 2.343 2.343 2.343 0.043 1 0 "[ ]" 4
36 1 28 TRP N 1 39 VAL O 2.900 2.500 3.300 3.167 3.167 3.167 . 0 0 "[ ]" 4
37 1 28 TRP O 1 39 VAL H 2.050 . 2.300 2.204 2.204 2.204 . 0 0 "[ ]" 4
38 1 28 TRP O 1 39 VAL N 2.900 2.500 3.300 2.952 2.952 2.952 . 0 0 "[ ]" 4
39 1 30 ASP H 1 37 GLY O 2.050 . 2.300 2.387 2.387 2.387 0.087 1 0 "[ ]" 4
40 1 30 ASP N 1 37 GLY O 2.900 2.500 3.300 3.120 3.120 3.120 . 0 0 "[ ]" 4
41 1 30 ASP O 1 37 GLY H 2.050 . 2.300 2.468 2.468 2.468 0.168 1 0 "[ ]" 4
42 1 30 ASP O 1 37 GLY N 2.900 2.500 3.300 3.315 3.315 3.315 0.015 1 0 "[ ]" 4
43 1 38 LYS H 2 12 THR O 2.050 . 2.300 2.302 2.302 2.302 0.002 1 0 "[ ]" 4
44 1 38 LYS N 2 12 THR O 2.900 2.500 3.300 3.225 3.225 3.225 . 0 0 "[ ]" 4
45 1 38 LYS O 2 12 THR H 2.050 . 2.300 1.721 1.721 1.721 0.079 1 0 "[ ]" 4
46 1 38 LYS O 2 12 THR N 2.900 2.500 3.300 2.510 2.510 2.510 . 0 0 "[ ]" 4
47 1 40 VAL H 2 10 TYR O 2.050 . 2.300 1.987 1.987 1.987 . 0 0 "[ ]" 4
48 1 40 VAL N 2 10 TYR O 2.900 2.500 3.300 2.469 2.469 2.469 0.031 1 0 "[ ]" 4
49 1 40 VAL O 2 10 TYR H 2.050 . 2.300 2.455 2.455 2.455 0.155 1 0 "[ ]" 4
50 1 40 VAL O 2 10 TYR N 2.900 2.500 3.300 3.333 3.333 3.333 0.033 1 0 "[ ]" 4
51 2 9 VAL H 2 19 TYR O 2.050 . 2.300 2.163 2.163 2.163 . 0 0 "[ ]" 4
52 2 9 VAL N 2 19 TYR O 2.900 2.500 3.300 2.851 2.851 2.851 . 0 0 "[ ]" 4
53 2 9 VAL O 2 19 TYR H 2.050 . 2.300 2.423 2.423 2.423 0.123 1 0 "[ ]" 4
54 2 9 VAL O 2 19 TYR N 2.900 2.500 3.300 3.188 3.188 3.188 . 0 0 "[ ]" 4
55 2 7 HIS O 2 21 ASP H 2.050 . 2.300 2.115 2.115 2.115 . 0 0 "[ ]" 4
56 2 7 HIS O 2 21 ASP N 2.900 2.500 3.300 2.780 2.780 2.780 . 0 0 "[ ]" 4
57 2 7 HIS H 2 21 ASP O 2.050 . 2.300 2.405 2.405 2.405 0.105 1 0 "[ ]" 4
58 2 7 HIS N 2 21 ASP O 2.900 2.500 3.300 3.024 3.024 3.024 . 0 0 "[ ]" 4
stop_
save_
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