NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570764 |
2m7c   |
19180 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7c
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 205
_Distance_constraint_stats_list.Viol_count 2335
_Distance_constraint_stats_list.Viol_total 20965.156
_Distance_constraint_stats_list.Viol_max 1.365
_Distance_constraint_stats_list.Viol_rms 0.2096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0999
_Distance_constraint_stats_list.Viol_average_violations_only 0.2806
_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 ARG 66.846 0.788 22 26 "[* **.****** ***** 2*+**-*******]"
1 2 PRO 26.025 0.617 7 14 "[ ***+**1 **-. *** * 3* ]"
1 3 PRO 73.486 1.074 3 32 [**+**************************-**]
1 4 PRO 79.229 0.730 26 32 [**-**********************+******]
1 5 SER 51.925 1.154 11 31 "[ *********+******************-**]"
1 6 ASP 39.816 1.154 11 31 "[ *********+*-*******************]"
1 8 ALA 32.222 0.637 24 31 [*************-*********+*****3**]
1 9 ALA 68.006 0.637 24 31 [*************-*********+*****3**]
1 10 TYR 152.292 1.170 29 32 [****************************+-**]
1 11 ALA 67.196 0.550 15 23 "[ *** ***1** *+** *** ******3*-]"
1 12 GLN 62.240 0.967 12 30 "[** ********+**********-*** *****]"
1 13 TRP 73.784 1.365 9 32 [********+-**********************]
1 14 LEU 128.417 1.365 9 32 [********+**********************-]
1 15 ALA 37.377 0.967 12 30 "[** ********+**********-*** *****]"
1 16 ASP 23.904 0.573 8 30 "[-******+************* ******** *]"
1 17 DAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 18 GLY 42.096 0.768 8 32 [*******+*****-******************]
1 19 TRP 26.350 0.768 8 32 [*******+*********************-**]
1 20 ALA 21.750 0.640 31 3 "[* . -1 . 2 . 3+ ]"
1 21 SER 28.789 0.793 31 32 [********-*********************+*]
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 ARG HA 1 1 ARG QB 3.050 2.600 3.100 2.158 2.148 2.162 0.452 2 0 "[ . 1 . 2 . 3 ]" 1
2 1 1 ARG HA 1 1 ARG QG 3.990 3.420 4.700 3.347 3.318 3.370 0.102 2 0 "[ . 1 . 2 . 3 ]" 1
3 1 1 ARG HA 1 2 PRO HD2 2.860 2.470 3.170 2.534 2.430 2.721 0.040 4 0 "[ . 1 . 2 . 3 ]" 1
4 1 1 ARG HA 1 2 PRO HD3 2.350 2.120 2.560 1.964 1.862 2.085 0.258 28 0 "[ . 1 . 2 . 3 ]" 1
5 1 1 ARG QB 1 1 ARG QD 3.080 2.760 3.450 2.163 1.972 2.404 0.788 22 26 "[* **.****** ***** 2*+**-*******]" 1
6 1 1 ARG QB 1 1 ARG HE 3.950 3.220 4.640 3.686 2.742 4.223 0.478 2 0 "[ . 1 . 2 . 3 ]" 1
7 1 1 ARG QB 1 2 PRO HD2 2.890 2.770 3.210 2.821 2.356 3.276 0.414 7 0 "[ . 1 . 2 . 3 ]" 1
8 1 1 ARG QB 1 13 TRP HD1 3.780 3.270 4.590 4.070 2.986 4.199 0.284 2 0 "[ . 1 . 2 . 3 ]" 1
9 1 1 ARG QD 1 1 ARG HE 2.410 2.160 2.630 2.245 2.176 2.294 . 0 0 "[ . 1 . 2 . 3 ]" 1
10 1 1 ARG QD 1 13 TRP HD1 3.200 2.700 3.800 3.128 2.385 3.436 0.315 2 0 "[ . 1 . 2 . 3 ]" 1
11 1 1 ARG HE 1 1 ARG QG 3.510 2.950 4.010 2.739 2.588 3.379 0.362 3 0 "[ . 1 . 2 . 3 ]" 1
12 1 1 ARG HE 1 13 TRP HD1 3.630 3.000 4.380 3.726 2.944 4.437 0.057 2 0 "[ . 1 . 2 . 3 ]" 1
13 1 1 ARG QG 1 13 TRP HD1 2.740 2.530 3.230 2.313 2.154 2.888 0.376 17 0 "[ . 1 . 2 . 3 ]" 1
14 1 1 ARG QG 1 13 TRP HE1 3.370 3.220 4.020 3.170 2.830 3.564 0.390 31 0 "[ . 1 . 2 . 3 ]" 1
15 1 2 PRO HA 1 2 PRO HB3 2.760 2.400 3.050 2.337 2.314 2.360 0.086 27 0 "[ . 1 . 2 . 3 ]" 1
16 1 2 PRO HA 1 3 PRO HD2 2.930 2.520 3.260 2.494 2.261 2.764 0.259 10 0 "[ . 1 . 2 . 3 ]" 1
17 1 2 PRO HA 1 3 PRO HD3 2.610 2.300 2.870 2.366 2.104 2.634 0.196 25 0 "[ . 1 . 2 . 3 ]" 1
18 1 2 PRO HA 1 13 TRP HZ2 3.330 2.800 4.010 3.546 3.316 3.799 . 0 0 "[ . 1 . 2 . 3 ]" 1
19 1 2 PRO HA 1 19 TRP HE3 3.900 3.180 4.760 3.901 3.545 4.336 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 2 PRO HA 1 19 TRP HZ3 2.990 2.570 3.520 3.078 2.639 3.473 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 2 PRO HB2 1 2 PRO HD2 3.760 3.090 4.360 3.565 3.086 4.053 0.004 24 0 "[ . 1 . 2 . 3 ]" 1
22 1 2 PRO HB3 1 2 PRO HD3 4.800 3.800 6.090 3.660 3.183 4.088 0.617 7 14 "[ ***+**1 **-. *** * 3* ]" 1
23 1 2 PRO HB3 1 3 PRO HD3 3.430 2.860 3.900 3.711 3.423 3.960 0.060 14 0 "[ . 1 . 2 . 3 ]" 1
24 1 2 PRO HB3 1 19 TRP HH2 2.280 . 2.590 2.328 2.033 2.589 . 0 0 "[ . 1 . 2 . 3 ]" 1
25 1 2 PRO HB3 1 19 TRP HZ3 3.400 2.880 4.060 2.950 2.848 3.402 0.032 14 0 "[ . 1 . 2 . 3 ]" 1
26 1 2 PRO HD2 1 2 PRO HG3 3.310 2.780 3.740 2.923 2.799 3.030 . 0 0 "[ . 1 . 2 . 3 ]" 1
27 1 2 PRO HD3 1 2 PRO HG2 3.010 2.570 3.360 2.856 2.725 2.996 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 2 PRO HD3 1 2 PRO HG3 2.770 2.280 3.160 2.339 2.309 2.354 . 0 0 "[ . 1 . 2 . 3 ]" 1
29 1 3 PRO HA 1 4 PRO QD 2.950 2.670 3.280 1.961 1.940 1.989 0.730 26 32 [*-***********************+******] 1
30 1 3 PRO HA 1 13 TRP HD1 3.900 3.180 4.770 4.068 3.760 4.514 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 3 PRO HA 1 13 TRP HE1 3.830 3.130 4.660 3.753 3.488 4.146 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 3 PRO QB 1 3 PRO HG3 2.280 . 2.750 2.214 2.197 2.240 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 3 PRO QB 1 4 PRO QD 3.800 3.340 4.420 3.277 3.077 3.439 0.263 30 0 "[ . 1 . 2 . 3 ]" 1
34 1 3 PRO QB 1 10 TYR QD . 3.610 4.200 3.053 2.801 3.311 0.809 4 18 "[* *+.* *-** ** **2 *** ***]" 1
35 1 3 PRO QB 1 10 TYR QE 3.170 2.910 3.760 2.239 1.836 2.718 1.074 3 22 "[**+*. ******* * * ** *.****- *]" 1
36 1 3 PRO QB 1 13 TRP HE3 4.690 3.720 6.070 3.982 3.752 4.139 . 0 0 "[ . 1 . 2 . 3 ]" 1
37 1 3 PRO QB 1 13 TRP HZ2 4.420 3.540 5.600 3.921 3.467 4.441 0.073 15 0 "[ . 1 . 2 . 3 ]" 1
38 1 3 PRO QB 1 13 TRP HZ3 4.320 3.470 5.430 3.574 3.340 3.961 0.130 27 0 "[ . 1 . 2 . 3 ]" 1
39 1 3 PRO HD2 1 3 PRO HG2 2.670 2.210 3.040 2.338 2.289 2.366 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 3 PRO HD2 1 3 PRO HG3 3.020 2.690 3.460 2.834 2.710 2.983 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 3 PRO HD2 1 13 TRP HH2 4.270 3.430 5.350 5.024 4.852 5.177 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 3 PRO HD2 1 13 TRP HZ2 3.140 2.660 3.720 3.776 3.722 3.986 0.266 30 0 "[ . 1 . 2 . 3 ]" 1
43 1 3 PRO HD3 1 3 PRO HG3 2.330 2.060 2.710 2.340 2.287 2.374 . 0 0 "[ . 1 . 2 . 3 ]" 1
44 1 3 PRO HD3 1 19 TRP HH2 3.720 3.060 4.510 3.783 3.470 4.142 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 3 PRO HD3 1 19 TRP HZ3 3.910 3.190 4.780 4.383 3.883 4.693 . 0 0 "[ . 1 . 2 . 3 ]" 1
46 1 4 PRO HA 1 4 PRO HB3 2.590 2.290 2.840 2.346 2.341 2.351 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 4 PRO HA 1 5 SER H 2.780 2.480 3.130 2.200 2.162 2.312 0.318 26 0 "[ . 1 . 2 . 3 ]" 1
48 1 4 PRO HB2 1 4 PRO QD 4.000 3.250 4.710 3.612 3.608 3.617 . 0 0 "[ . 1 . 2 . 3 ]" 1
49 1 4 PRO HB2 1 5 SER H 3.680 3.030 4.250 3.257 2.861 3.426 0.169 30 0 "[ . 1 . 2 . 3 ]" 1
50 1 4 PRO HB2 1 6 ASP H 3.050 2.600 3.410 3.247 2.835 3.506 0.096 2 0 "[ . 1 . 2 . 3 ]" 1
51 1 4 PRO HB2 1 10 TYR H 4.120 3.330 4.900 4.308 4.238 4.490 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 4 PRO HB3 1 4 PRO QD 3.570 3.370 4.090 3.019 2.977 3.059 0.393 15 0 "[ . 1 . 2 . 3 ]" 1
53 1 4 PRO HB3 1 5 SER H 4.390 3.520 5.340 3.893 3.656 4.017 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 4 PRO QD 1 10 TYR HA 2.780 2.230 3.230 2.319 2.241 2.436 . 0 0 "[ . 1 . 2 . 3 ]" 1
55 1 4 PRO QD 1 10 TYR QD 3.080 2.690 3.570 2.529 2.155 3.067 0.535 17 2 "[ - . 1 . + 2 . 3 ]" 1
56 1 4 PRO QD 1 13 TRP HD1 3.010 2.570 3.560 3.092 2.786 3.361 . 0 0 "[ . 1 . 2 . 3 ]" 1
57 1 4 PRO QG 1 10 TYR H 3.980 3.400 4.690 2.795 2.708 2.915 0.692 3 30 "[**+*** ****-************.*******]" 1
58 1 4 PRO QG 1 10 TYR HA 3.050 2.540 3.470 2.294 2.209 2.380 0.331 15 0 "[ . 1 . 2 . 3 ]" 1
59 1 4 PRO QG 1 10 TYR QD 3.500 2.850 4.070 3.386 2.979 3.660 . 0 0 "[ . 1 . 2 . 3 ]" 1
60 1 4 PRO QG 1 13 TRP HB2 3.450 2.870 3.930 2.899 2.735 2.988 0.135 7 0 "[ . 1 . 2 . 3 ]" 1
61 1 5 SER H 1 5 SER HA 2.690 2.360 2.960 2.792 2.755 2.867 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 5 SER H 1 5 SER QB 3.230 2.780 3.640 2.410 2.255 2.450 0.525 28 2 "[ . 1 . 2 . + - ]" 1
63 1 5 SER H 1 6 ASP H 2.780 2.420 3.070 2.868 2.678 3.000 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 5 SER HA 1 5 SER QB 2.600 2.330 2.860 2.388 2.183 2.401 0.147 1 0 "[ . 1 . 2 . 3 ]" 1
65 1 5 SER HA 1 6 ASP H 3.450 2.880 3.930 3.573 3.553 3.586 . 0 0 "[ . 1 . 2 . 3 ]" 1
66 1 5 SER QB 1 6 ASP H 4.050 3.370 4.790 2.407 2.216 3.249 1.154 11 31 "[ *********+*-*******************]" 1
67 1 6 ASP H 1 6 ASP HA 2.880 2.500 3.210 2.736 2.688 2.799 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 6 ASP H 1 6 ASP QB 2.690 2.370 2.970 2.415 2.181 2.577 0.189 5 0 "[ . 1 . 2 . 3 ]" 1
69 1 6 ASP H 1 9 ALA MB 5.520 4.390 6.850 4.310 3.953 4.596 0.437 13 0 "[ . 1 . 2 . 3 ]" 1
70 1 6 ASP QB 1 9 ALA MB 3.210 2.810 3.540 2.742 2.507 3.084 0.303 22 0 "[ . 1 . 2 . 3 ]" 1
71 1 8 ALA H 1 8 ALA HA 2.670 2.340 2.990 2.799 2.783 2.812 . 0 0 "[ . 1 . 2 . 3 ]" 1
72 1 8 ALA H 1 8 ALA MB 2.400 2.260 2.600 2.244 2.241 2.247 0.019 32 0 "[ . 1 . 2 . 3 ]" 1
73 1 8 ALA H 1 9 ALA H 2.240 2.050 2.440 2.864 2.816 2.904 0.464 24 0 "[ . 1 . 2 . 3 ]" 1
74 1 8 ALA HA 1 8 ALA MB 2.160 2.100 2.330 2.133 2.129 2.145 . 0 0 "[ . 1 . 2 . 3 ]" 1
75 1 8 ALA MB 1 9 ALA H 3.320 2.890 3.670 2.324 2.253 2.397 0.637 24 31 [*************-*********+*****3**] 1
76 1 9 ALA H 1 9 ALA HA 2.620 2.310 2.880 2.834 2.816 2.848 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 9 ALA H 1 9 ALA MB 2.740 2.490 2.980 2.253 2.249 2.258 0.241 11 0 "[ . 1 . 2 . 3 ]" 1
78 1 9 ALA H 1 10 TYR H 2.470 2.150 2.740 2.606 2.562 2.674 . 0 0 "[ . 1 . 2 . 3 ]" 1
79 1 9 ALA HA 1 9 ALA MB 2.480 2.320 2.690 2.129 2.127 2.131 0.193 24 0 "[ . 1 . 2 . 3 ]" 1
80 1 9 ALA HA 1 10 TYR H 3.480 2.870 4.050 3.509 3.497 3.550 . 0 0 "[ . 1 . 2 . 3 ]" 1
81 1 9 ALA HA 1 12 GLN H 3.440 2.870 3.920 3.448 3.332 3.509 . 0 0 "[ . 1 . 2 . 3 ]" 1
82 1 9 ALA HA 1 12 GLN QB 3.810 3.370 4.430 3.109 3.034 3.170 0.336 26 0 "[ . 1 . 2 . 3 ]" 1
83 1 9 ALA MB 1 10 TYR H 3.550 3.050 3.950 2.823 2.750 2.871 0.300 30 0 "[ . 1 . 2 . 3 ]" 1
84 1 9 ALA MB 1 12 GLN H 5.220 4.190 6.330 4.700 4.592 4.761 . 0 0 "[ . 1 . 2 . 3 ]" 1
85 1 10 TYR H 1 10 TYR HA 3.180 2.690 3.570 2.803 2.797 2.819 . 0 0 "[ . 1 . 2 . 3 ]" 1
86 1 10 TYR H 1 10 TYR QB 2.560 2.360 2.810 2.222 2.183 2.242 0.177 13 0 "[ . 1 . 2 . 3 ]" 1
87 1 10 TYR H 1 11 ALA H 2.680 2.410 2.920 2.684 2.655 2.702 . 0 0 "[ . 1 . 2 . 3 ]" 1
88 1 10 TYR HA 1 10 TYR QB 2.980 2.550 3.030 2.372 2.337 2.421 0.213 22 0 "[ . 1 . 2 . 3 ]" 1
89 1 10 TYR HA 1 10 TYR QD 3.120 2.670 3.900 2.674 2.444 3.039 0.226 17 0 "[ . 1 . 2 . 3 ]" 1
90 1 10 TYR HA 1 11 ALA H 3.760 3.070 4.400 3.513 3.506 3.544 . 0 0 "[ . 1 . 2 . 3 ]" 1
91 1 10 TYR HA 1 13 TRP H 3.210 2.710 3.610 3.601 3.467 3.656 0.046 22 0 "[ . 1 . 2 . 3 ]" 1
92 1 10 TYR HA 1 13 TRP HB2 3.480 2.800 4.090 3.102 2.924 3.262 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 10 TYR HA 1 13 TRP HB3 3.070 2.650 3.410 2.586 2.449 2.637 0.201 3 0 "[ . 1 . 2 . 3 ]" 1
94 1 10 TYR HA 1 13 TRP HE3 3.770 3.090 4.570 3.943 3.719 4.104 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 10 TYR HA 1 14 LEU H 3.930 3.200 4.610 4.348 4.216 4.463 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 10 TYR QB 1 10 TYR QD 2.480 2.390 3.130 2.157 2.151 2.166 0.239 7 0 "[ . 1 . 2 . 3 ]" 1
97 1 10 TYR QB 1 11 ALA H . 3.110 3.290 2.768 2.713 2.813 0.397 9 0 "[ . 1 . 2 . 3 ]" 1
98 1 10 TYR QD 1 11 ALA H 3.650 3.030 4.590 4.016 3.851 4.261 . 0 0 "[ . 1 . 2 . 3 ]" 1
99 1 10 TYR QD 1 11 ALA HA 4.060 3.310 5.170 3.782 3.323 4.149 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 10 TYR QD 1 14 LEU QD 4.230 3.890 4.840 3.103 2.720 3.326 1.170 29 32 [****************************+**-] 1
101 1 10 TYR QD 1 14 LEU HG 3.840 3.140 4.480 4.019 3.547 4.235 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 10 TYR QE 1 14 LEU QD 3.240 2.940 3.810 2.474 2.081 2.834 0.859 29 10 "[ * * 1 *. 2 ** .***+- ]" 1
103 1 10 TYR QE 1 14 LEU HG 3.570 2.960 4.290 3.997 3.603 4.306 0.016 13 0 "[ . 1 . 2 . 3 ]" 1
104 1 11 ALA H 1 11 ALA HA 2.870 2.480 3.180 2.843 2.830 2.851 . 0 0 "[ . 1 . 2 . 3 ]" 1
105 1 11 ALA H 1 11 ALA MB 2.860 2.570 3.120 2.248 2.244 2.252 0.326 3 0 "[ . 1 . 2 . 3 ]" 1
106 1 11 ALA H 1 12 GLN H 2.890 2.490 3.210 2.695 2.659 2.729 . 0 0 "[ . 1 . 2 . 3 ]" 1
107 1 11 ALA H 1 14 LEU HG 4.590 3.890 5.280 5.346 5.322 5.376 0.096 4 0 "[ . 1 . 2 . 3 ]" 1
108 1 11 ALA HA 1 11 ALA MB 2.530 2.350 2.750 2.134 2.133 2.136 0.217 10 0 "[ . 1 . 2 . 3 ]" 1
109 1 11 ALA HA 1 12 GLN H 3.550 2.940 4.060 3.579 3.575 3.582 . 0 0 "[ . 1 . 2 . 3 ]" 1
110 1 11 ALA HA 1 14 LEU H 3.040 2.590 3.390 3.589 3.574 3.601 0.211 22 0 "[ . 1 . 2 . 3 ]" 1
111 1 11 ALA HA 1 14 LEU QB 3.720 3.220 4.120 3.206 3.158 3.248 0.062 2 0 "[ . 1 . 2 . 3 ]" 1
112 1 11 ALA HA 1 14 LEU QD 3.590 3.070 4.000 2.563 2.520 2.655 0.550 15 23 "[ *** ***1** *+** *** ******3*-]" 1
113 1 11 ALA MB 1 12 GLN H 3.120 2.750 3.430 2.320 2.292 2.378 0.458 13 0 "[ . 1 . 2 . 3 ]" 1
114 1 11 ALA MB 1 14 LEU H 4.560 3.740 5.300 4.663 4.632 4.676 . 0 0 "[ . 1 . 2 . 3 ]" 1
115 1 12 GLN H 1 12 GLN HA 2.640 2.380 2.870 2.810 2.804 2.820 . 0 0 "[ . 1 . 2 . 3 ]" 1
116 1 12 GLN H 1 12 GLN QB 2.520 2.310 2.760 2.129 2.117 2.145 0.193 24 0 "[ . 1 . 2 . 3 ]" 1
117 1 12 GLN H 1 12 GLN QG 3.780 3.100 4.390 3.957 3.827 4.043 . 0 0 "[ . 1 . 2 . 3 ]" 1
118 1 12 GLN H 1 13 TRP H 2.470 2.200 2.700 2.647 2.617 2.663 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 12 GLN H 1 15 ALA MB 4.630 3.780 5.410 4.654 4.638 4.662 . 0 0 "[ . 1 . 2 . 3 ]" 1
120 1 12 GLN HA 1 12 GLN QB 2.410 2.370 2.630 2.463 2.451 2.477 . 0 0 "[ . 1 . 2 . 3 ]" 1
121 1 12 GLN HA 1 12 GLN QE 3.540 2.940 4.050 2.923 2.633 3.234 0.307 10 0 "[ . 1 . 2 . 3 ]" 1
122 1 12 GLN HA 1 12 GLN QG 2.840 2.460 3.150 2.470 2.347 2.809 0.113 31 0 "[ . 1 . 2 . 3 ]" 1
123 1 12 GLN HA 1 15 ALA H 3.050 2.600 3.410 3.256 3.194 3.314 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 12 GLN HA 1 15 ALA MB 2.610 2.430 2.920 2.392 2.358 2.424 0.072 7 0 "[ . 1 . 2 . 3 ]" 1
125 1 12 GLN HA 1 16 ASP H 3.850 3.150 4.490 4.355 4.090 4.498 0.008 2 0 "[ . 1 . 2 . 3 ]" 1
126 1 12 GLN QB 1 12 GLN QG 2.260 2.060 2.460 2.007 1.906 2.071 0.154 3 0 "[ . 1 . 2 . 3 ]" 1
127 1 12 GLN QB 1 13 TRP H 2.890 2.740 3.210 2.673 2.622 2.706 0.118 8 0 "[ . 1 . 2 . 3 ]" 1
128 1 12 GLN QE 1 12 GLN QG 2.290 2.080 2.490 2.153 2.098 2.411 . 0 0 "[ . 1 . 2 . 3 ]" 1
129 1 12 GLN QE 1 15 ALA MB 3.880 3.270 4.370 2.465 2.303 3.278 0.967 12 30 "[** ********+**********-*** *****]" 1
130 1 13 TRP H 1 13 TRP HA 2.650 2.330 2.920 2.789 2.780 2.796 . 0 0 "[ . 1 . 2 . 3 ]" 1
131 1 13 TRP H 1 13 TRP HB2 2.500 2.230 2.740 2.538 2.511 2.560 . 0 0 "[ . 1 . 2 . 3 ]" 1
132 1 13 TRP H 1 13 TRP HB3 2.330 2.110 2.540 2.536 2.504 2.559 0.019 12 0 "[ . 1 . 2 . 3 ]" 1
133 1 13 TRP H 1 14 LEU H 2.670 2.340 2.940 2.772 2.744 2.797 . 0 0 "[ . 1 . 2 . 3 ]" 1
134 1 13 TRP HA 1 13 TRP HB2 2.820 2.440 3.120 2.472 2.461 2.479 . 0 0 "[ . 1 . 2 . 3 ]" 1
135 1 13 TRP HA 1 13 TRP HB3 3.040 2.590 3.400 3.050 3.048 3.052 . 0 0 "[ . 1 . 2 . 3 ]" 1
136 1 13 TRP HA 1 13 TRP HD1 2.920 2.510 3.450 3.010 2.947 3.083 . 0 0 "[ . 1 . 2 . 3 ]" 1
137 1 13 TRP HA 1 16 ASP H 3.910 3.190 4.580 3.580 3.508 3.672 . 0 0 "[ . 1 . 2 . 3 ]" 1
138 1 13 TRP HA 1 16 ASP QB 3.170 3.000 3.560 3.095 2.648 3.337 0.352 22 0 "[ . 1 . 2 . 3 ]" 1
139 1 13 TRP HB2 1 13 TRP HD1 2.660 2.340 3.130 2.748 2.715 2.780 . 0 0 "[ . 1 . 2 . 3 ]" 1
140 1 13 TRP HB2 1 13 TRP HE3 3.730 3.070 4.520 4.003 3.968 4.028 . 0 0 "[ . 1 . 2 . 3 ]" 1
141 1 13 TRP HB2 1 14 LEU H 3.610 2.980 4.150 3.855 3.815 3.905 . 0 0 "[ . 1 . 2 . 3 ]" 1
142 1 13 TRP HB3 1 13 TRP HD1 3.810 3.120 4.630 3.863 3.850 3.873 . 0 0 "[ . 1 . 2 . 3 ]" 1
143 1 13 TRP HB3 1 13 TRP HE3 2.780 2.420 3.270 2.420 2.392 2.444 0.028 30 0 "[ . 1 . 2 . 3 ]" 1
144 1 13 TRP HB3 1 14 LEU H 2.650 2.330 2.920 2.498 2.434 2.577 . 0 0 "[ . 1 . 2 . 3 ]" 1
145 1 13 TRP HE1 1 19 TRP HA 4.290 3.450 5.380 3.691 3.406 4.246 0.044 17 0 "[ . 1 . 2 . 3 ]" 1
146 1 13 TRP HE3 1 14 LEU H 2.900 2.500 3.420 3.018 2.980 3.055 . 0 0 "[ . 1 . 2 . 3 ]" 1
147 1 13 TRP HE3 1 14 LEU HA 3.370 2.820 4.020 3.234 3.102 3.428 . 0 0 "[ . 1 . 2 . 3 ]" 1
148 1 13 TRP HE3 1 14 LEU QB 3.620 3.350 4.360 3.994 3.952 4.036 . 0 0 "[ . 1 . 2 . 3 ]" 1
149 1 13 TRP HE3 1 14 LEU QD . 3.780 4.300 2.461 2.415 2.492 1.365 9 32 [********+-**********************] 1
150 1 13 TRP HE3 1 14 LEU HG 2.920 2.510 3.440 2.286 2.255 2.306 0.255 1 0 "[ . 1 . 2 . 3 ]" 1
151 1 13 TRP HH2 1 13 TRP HZ3 2.410 2.160 3.030 2.443 2.441 2.445 . 0 0 "[ . 1 . 2 . 3 ]" 1
152 1 13 TRP HH2 1 19 TRP H 4.460 3.570 5.660 3.911 3.562 4.540 0.008 6 0 "[ . 1 . 2 . 3 ]" 1
153 1 13 TRP HH2 1 19 TRP HD1 3.620 2.990 4.560 3.589 3.022 4.550 . 0 0 "[ . 1 . 2 . 3 ]" 1
154 1 13 TRP HZ2 1 19 TRP HA 3.870 3.160 4.720 3.321 3.134 3.804 0.026 7 0 "[ . 1 . 2 . 3 ]" 1
155 1 13 TRP HZ2 1 19 TRP HD1 3.690 3.040 4.660 3.982 3.737 4.328 . 0 0 "[ . 1 . 2 . 3 ]" 1
156 1 13 TRP HZ2 1 19 TRP HE3 4.200 3.390 5.430 4.341 4.026 4.714 . 0 0 "[ . 1 . 2 . 3 ]" 1
157 1 13 TRP HZ3 1 14 LEU HA 3.930 3.200 4.810 4.149 3.996 4.346 . 0 0 "[ . 1 . 2 . 3 ]" 1
158 1 13 TRP HZ3 1 14 LEU HG 3.870 3.160 4.720 3.700 3.639 3.735 . 0 0 "[ . 1 . 2 . 3 ]" 1
159 1 13 TRP HZ3 1 18 GLY QA 4.070 3.300 5.030 3.669 3.441 4.042 . 0 0 "[ . 1 . 2 . 3 ]" 1
160 1 14 LEU H 1 14 LEU HA 2.690 2.360 2.960 2.821 2.811 2.832 . 0 0 "[ . 1 . 2 . 3 ]" 1
161 1 14 LEU H 1 14 LEU QD 3.540 2.950 4.250 3.159 3.143 3.170 . 0 0 "[ . 1 . 2 . 3 ]" 1
162 1 14 LEU H 1 14 LEU HG 2.550 2.260 2.800 2.396 2.367 2.418 . 0 0 "[ . 1 . 2 . 3 ]" 1
163 1 14 LEU H 1 15 ALA H 2.640 2.320 2.910 2.656 2.624 2.681 . 0 0 "[ . 1 . 2 . 3 ]" 1
164 1 14 LEU HA 1 14 LEU HG 3.390 2.770 3.920 2.987 2.977 3.014 . 0 0 "[ . 1 . 2 . 3 ]" 1
165 1 14 LEU HA 1 15 ALA H 3.520 2.920 4.020 3.540 3.533 3.548 . 0 0 "[ . 1 . 2 . 3 ]" 1
166 1 14 LEU HA 1 16 ASP H 4.050 3.290 4.790 4.151 4.036 4.277 . 0 0 "[ . 1 . 2 . 3 ]" 1
167 1 14 LEU HA 1 18 GLY H 2.980 2.550 3.320 3.097 2.779 3.354 0.034 22 0 "[ . 1 . 2 . 3 ]" 1
168 1 14 LEU HA 1 18 GLY QA 3.690 3.410 4.260 3.057 2.878 3.281 0.532 23 5 "[* *. * 1 -. 2 + . 3 ]" 1
169 1 14 LEU QB 1 15 ALA H 2.710 2.450 3.120 2.381 2.299 2.455 0.151 22 0 "[ . 1 . 2 . 3 ]" 1
170 1 15 ALA H 1 15 ALA HA 2.660 2.330 2.930 2.794 2.782 2.812 . 0 0 "[ . 1 . 2 . 3 ]" 1
171 1 15 ALA H 1 15 ALA MB 2.570 2.370 2.790 2.230 2.227 2.232 0.143 25 0 "[ . 1 . 2 . 3 ]" 1
172 1 15 ALA HA 1 15 ALA MB 2.240 2.150 2.420 2.132 2.130 2.134 0.020 30 0 "[ . 1 . 2 . 3 ]" 1
173 1 15 ALA HA 1 16 ASP H 3.630 3.000 4.180 3.517 3.486 3.537 . 0 0 "[ . 1 . 2 . 3 ]" 1
174 1 15 ALA MB 1 16 ASP H 3.280 2.860 3.620 2.762 2.667 2.850 0.193 13 0 "[ . 1 . 2 . 3 ]" 1
175 1 16 ASP H 1 16 ASP HA 3.350 2.810 3.800 2.902 2.865 2.912 . 0 0 "[ . 1 . 2 . 3 ]" 1
176 1 16 ASP H 1 16 ASP QB . 2.760 2.760 2.225 2.187 2.304 0.573 8 30 "[-******+************* ******** *]" 1
177 1 16 ASP HA 1 16 ASP QB 2.930 2.520 3.260 2.517 2.400 2.527 0.120 22 0 "[ . 1 . 2 . 3 ]" 1
178 1 16 ASP QB 1 18 GLY H 4.040 3.280 4.780 3.249 3.049 3.510 0.231 13 0 "[ . 1 . 2 . 3 ]" 1
179 1 17 DAL HA 1 18 GLY H 3.590 2.970 4.120 3.355 3.228 3.454 . 0 0 "[ . 1 . 2 . 3 ]" 1
180 1 18 GLY H 1 18 GLY QA 2.650 2.300 2.820 2.200 2.197 2.209 0.103 31 0 "[ . 1 . 2 . 3 ]" 1
181 1 18 GLY H 1 21 SER QB 3.660 3.020 4.220 3.308 2.759 3.800 0.261 22 0 "[ . 1 . 2 . 3 ]" 1
182 1 18 GLY QA 1 19 TRP H . 2.890 2.920 2.143 2.122 2.193 0.768 8 32 [*******+*********************-**] 1
183 1 18 GLY QA 1 19 TRP HA 4.070 3.300 4.830 3.943 3.934 3.948 . 0 0 "[ . 1 . 2 . 3 ]" 1
184 1 18 GLY QA 1 21 SER QB 3.330 3.260 3.770 3.628 3.583 3.717 . 0 0 "[ . 1 . 2 . 3 ]" 1
185 1 19 TRP H 1 19 TRP HA 2.540 2.060 2.920 2.837 2.816 2.858 . 0 0 "[ . 1 . 2 . 3 ]" 1
186 1 19 TRP H 1 19 TRP HB2 2.720 2.290 3.200 2.340 2.251 2.449 0.039 7 0 "[ . 1 . 2 . 3 ]" 1
187 1 19 TRP H 1 19 TRP HB3 3.620 3.210 3.950 3.583 3.550 3.607 . 0 0 "[ . 1 . 2 . 3 ]" 1
188 1 19 TRP H 1 19 TRP HD1 3.460 2.880 4.140 3.159 2.974 3.322 . 0 0 "[ . 1 . 2 . 3 ]" 1
189 1 19 TRP HA 1 19 TRP HB2 3.270 2.750 3.690 3.029 3.005 3.042 . 0 0 "[ . 1 . 2 . 3 ]" 1
190 1 19 TRP HA 1 19 TRP HB3 2.600 2.330 2.910 2.582 2.515 2.655 . 0 0 "[ . 1 . 2 . 3 ]" 1
191 1 19 TRP HA 1 19 TRP HD1 4.230 3.410 5.280 4.387 4.237 4.492 . 0 0 "[ . 1 . 2 . 3 ]" 1
192 1 19 TRP HA 1 19 TRP HE3 2.570 2.270 3.020 2.462 2.364 2.657 . 0 0 "[ . 1 . 2 . 3 ]" 1
193 1 19 TRP HA 1 20 ALA H 2.990 2.600 3.440 3.499 3.482 3.523 0.083 3 0 "[ . 1 . 2 . 3 ]" 1
194 1 19 TRP HB2 1 19 TRP HD1 2.690 2.100 3.380 2.536 2.525 2.556 . 0 0 "[ . 1 . 2 . 3 ]" 1
195 1 19 TRP HB2 1 19 TRP HE3 4.100 3.340 4.910 4.218 4.200 4.231 . 0 0 "[ . 1 . 2 . 3 ]" 1
196 1 19 TRP HB3 1 19 TRP HD1 3.210 2.840 3.710 3.651 3.622 3.705 . 0 0 "[ . 1 . 2 . 3 ]" 1
197 1 19 TRP HB3 1 19 TRP HE3 3.190 2.700 3.790 2.870 2.771 2.927 . 0 0 "[ . 1 . 2 . 3 ]" 1
198 1 20 ALA H 1 20 ALA HA 2.490 2.220 2.730 2.912 2.829 2.931 0.201 13 0 "[ . 1 . 2 . 3 ]" 1
199 1 20 ALA H 1 20 ALA MB 2.820 2.550 3.080 2.297 2.242 2.327 0.308 9 0 "[ . 1 . 2 . 3 ]" 1
200 1 20 ALA HA 1 20 ALA MB 2.360 2.230 2.550 2.134 2.132 2.136 0.098 31 0 "[ . 1 . 2 . 3 ]" 1
201 1 20 ALA HA 1 21 SER H 3.390 2.830 3.850 2.861 2.775 3.433 0.055 27 0 "[ . 1 . 2 . 3 ]" 1
202 1 20 ALA MB 1 21 SER H 4.500 3.690 5.220 3.646 3.050 3.717 0.640 31 3 "[* . -1 . 2 . 3+ ]" 1
203 1 21 SER H 1 21 SER HA 2.850 2.470 3.160 2.910 2.750 2.930 . 0 0 "[ . 1 . 2 . 3 ]" 1
204 1 21 SER H 1 21 SER QB 3.110 3.040 3.480 2.313 2.247 2.393 0.793 31 32 [*****************************-+*] 1
205 1 21 SER HA 1 21 SER QB 2.400 2.380 2.620 2.331 2.300 2.401 0.080 27 0 "[ . 1 . 2 . 3 ]" 1
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