NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
483837 | 2e8d | 10022 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2e8d 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 111 _Distance_constraint_stats_list.Viol_count 478 _Distance_constraint_stats_list.Viol_total 954.207 _Distance_constraint_stats_list.Viol_max 2.356 _Distance_constraint_stats_list.Viol_rms 0.3224 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0860 _Distance_constraint_stats_list.Viol_average_violations_only 0.1996 _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 3 PHE 4.535 1.080 8 2 "[ - . + 1]" 1 4 LEU 0.024 0.024 6 0 "[ . 1]" 1 5 ASN 2.036 0.686 8 2 "[ - . + 1]" 1 7 TYR 13.863 2.005 5 8 "[****+ ***]" 1 8 VAL 3.726 1.263 4 4 "[ * +- *1]" 1 9 SER 0.289 0.065 8 0 "[ . 1]" 1 11 PHE 2.023 1.245 4 1 "[ +. 1]" 1 14 SER 0.078 0.031 5 0 "[ . 1]" 1 16 ILE 0.868 0.677 4 1 "[ +. 1]" 1 17 GLU 0.071 0.034 4 0 "[ . 1]" 1 18 VAL 0.252 0.077 2 0 "[ . 1]" 1 19 ASP 0.059 0.029 3 0 "[ . 1]" 1 20 LEU 0.779 0.393 8 0 "[ . 1]" 2 2 ASN 0.114 0.038 9 0 "[ . 1]" 2 3 PHE 4.152 0.668 6 3 "[ * -+ 1]" 2 4 LEU 0.125 0.043 10 0 "[ . 1]" 2 5 ASN 2.498 0.668 6 3 "[ * -+ 1]" 2 6 CYS 0.145 0.039 6 0 "[ . 1]" 2 7 TYR 12.190 2.331 1 7 "[+* *** *-]" 2 8 VAL 2.159 0.410 8 0 "[ . 1]" 2 9 SER 0.193 0.058 7 0 "[ . 1]" 2 11 PHE 24.331 2.333 2 8 "[*+-** ***]" 2 14 SER 1.434 1.245 4 1 "[ +. 1]" 2 15 ASP 0.143 0.031 5 0 "[ . 1]" 2 16 ILE 0.841 0.520 3 1 "[ + . 1]" 2 17 GLU 0.184 0.051 8 0 "[ . 1]" 2 18 VAL 1.679 1.080 8 1 "[ . + 1]" 2 19 ASP 0.366 0.077 2 0 "[ . 1]" 2 20 LEU 1.279 0.241 6 0 "[ . 1]" 2 21 LEU 0.223 0.074 5 0 "[ . 1]" 3 2 ASN 0.110 0.057 10 0 "[ . 1]" 3 3 PHE 2.171 0.662 3 2 "[ + . -1]" 3 4 LEU 0.107 0.036 9 0 "[ . 1]" 3 5 ASN 0.710 0.360 9 0 "[ . 1]" 3 6 CYS 0.245 0.064 3 0 "[ . 1]" 3 7 TYR 10.400 1.857 9 9 "[* ****-*+*]" 3 8 VAL 3.090 1.132 8 3 "[ . -+ *]" 3 9 SER 0.293 0.060 9 0 "[ . 1]" 3 11 PHE 21.002 2.356 8 8 "[** ***+-*]" 3 14 SER 13.727 2.333 2 7 "[ +**- ***]" 3 15 ASP 0.122 0.022 7 0 "[ . 1]" 3 16 ILE 0.713 0.504 9 1 "[ . +1]" 3 17 GLU 0.081 0.022 1 0 "[ . 1]" 3 18 VAL 1.305 0.577 3 1 "[ + . 1]" 3 19 ASP 0.245 0.030 10 0 "[ . 1]" 3 20 LEU 1.218 0.662 3 1 "[ + . 1]" 3 21 LEU 0.223 0.061 9 0 "[ . 1]" 4 2 ASN 0.090 0.035 10 0 "[ . 1]" 4 3 PHE 3.409 1.410 10 2 "[ .* +]" 4 4 LEU 0.088 0.023 8 0 "[ . 1]" 4 5 ASN 2.559 1.010 6 2 "[ .+ -]" 4 6 CYS 0.170 0.042 3 0 "[ . 1]" 4 7 TYR 13.234 1.589 7 9 "[*** **+-**]" 4 8 VAL 13.291 1.589 7 9 "[*** **+-**]" 4 11 PHE 7.730 1.857 9 6 "[- **** +1]" 4 14 SER 10.322 2.356 8 5 "[** .* +-1]" 4 15 ASP 0.248 0.050 10 0 "[ . 1]" 4 16 ILE 0.416 0.332 10 0 "[ . 1]" 4 17 GLU 0.180 0.032 10 0 "[ . 1]" 4 18 VAL 0.702 0.531 9 1 "[ . +1]" 4 19 ASP 0.164 0.023 1 0 "[ . 1]" 4 20 LEU 1.637 1.410 10 1 "[ . +]" 4 21 LEU 0.179 0.030 7 0 "[ . 1]" 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 PHE CA 1 4 LEU CD1 4.500 2.500 6.500 5.356 3.578 6.524 0.024 6 0 "[ . 1]" 1 2 1 3 PHE CD2 1 20 LEU CG 4.500 2.500 6.500 5.272 3.704 6.893 0.393 8 0 "[ . 1]" 1 3 1 3 PHE CE1 1 5 ASN CA 3.500 2.500 4.500 4.335 3.394 5.186 0.686 8 2 "[ - . + 1]" 1 4 1 3 PHE CE1 2 18 VAL CG1 4.000 2.500 5.500 5.490 4.805 6.580 1.080 8 1 "[ . + 1]" 1 5 1 3 PHE CE2 2 20 LEU CG 3.500 2.500 4.500 4.325 3.683 4.688 0.188 8 0 "[ . 1]" 1 6 1 3 PHE CZ 1 5 ASN CA 3.500 2.500 4.500 4.470 4.264 4.553 0.053 1 0 "[ . 1]" 1 7 1 3 PHE CZ 2 20 LEU CD1 2.500 . 3.000 3.028 3.011 3.058 0.058 10 0 "[ . 1]" 1 8 1 3 PHE CZ 2 20 LEU CG 3.500 2.500 4.500 4.214 3.924 4.463 . 0 0 "[ . 1]" 1 9 1 3 PHE H 2 2 ASN O 1.800 . 2.300 2.262 2.022 2.338 0.038 9 0 "[ . 1]" 1 10 1 3 PHE O 2 4 LEU H 1.800 . 2.300 2.188 1.915 2.343 0.043 10 0 "[ . 1]" 1 11 1 5 ASN CB 1 18 VAL CG1 4.500 2.500 6.500 5.965 5.306 6.453 . 0 0 "[ . 1]" 1 12 1 5 ASN H 2 4 LEU O 1.800 . 2.300 2.062 1.717 2.309 0.009 7 0 "[ . 1]" 1 13 1 5 ASN O 2 6 CYS H 1.800 . 2.300 2.227 1.715 2.339 0.039 6 0 "[ . 1]" 1 14 1 7 TYR C 1 7 TYR CG 3.500 2.500 4.500 3.116 2.749 3.561 . 0 0 "[ . 1]" 1 15 1 7 TYR CD2 1 8 VAL CA 4.000 2.500 5.500 5.700 4.713 6.763 1.263 4 4 "[ * +- *1]" 1 16 1 7 TYR CE1 2 11 PHE CE1 3.500 2.500 4.500 5.490 4.542 6.505 2.005 5 8 "[-***+ ***]" 1 17 1 7 TYR CZ 2 11 PHE CZ 3.500 2.500 4.500 4.171 3.545 4.537 0.037 3 0 "[ . 1]" 1 18 1 7 TYR H 2 6 CYS O 1.800 . 2.300 2.157 1.904 2.336 0.036 5 0 "[ . 1]" 1 19 1 7 TYR O 2 8 VAL H 1.800 . 2.300 2.195 1.848 2.356 0.056 10 0 "[ . 1]" 1 20 1 9 SER H 2 8 VAL O 1.800 . 2.300 2.305 2.063 2.365 0.065 8 0 "[ . 1]" 1 21 1 11 PHE CE2 1 16 ILE CG1 4.000 2.500 5.500 4.980 3.336 6.177 0.677 4 1 "[ +. 1]" 1 22 1 11 PHE CE2 2 14 SER CB 3.500 2.500 4.500 4.011 2.979 5.745 1.245 4 1 "[ +. 1]" 1 23 1 14 SER O 2 15 ASP H 1.800 . 2.300 2.282 2.136 2.331 0.031 5 0 "[ . 1]" 1 24 1 16 ILE H 2 15 ASP O 1.800 . 2.300 2.191 1.843 2.324 0.024 3 0 "[ . 1]" 1 25 1 16 ILE O 2 17 GLU H 1.800 . 2.300 2.178 1.960 2.351 0.051 8 0 "[ . 1]" 1 26 1 17 GLU CA 1 18 VAL CG2 4.000 2.500 5.500 4.818 4.174 5.534 0.034 4 0 "[ . 1]" 1 27 1 17 GLU CG 1 18 VAL CA 4.000 2.500 5.500 4.957 4.055 5.509 0.009 6 0 "[ . 1]" 1 28 1 18 VAL CG1 1 19 ASP CA 3.500 2.500 4.500 4.337 3.875 4.514 0.014 7 0 "[ . 1]" 1 29 1 18 VAL H 2 17 GLU O 1.800 . 2.300 2.224 1.895 2.332 0.032 5 0 "[ . 1]" 1 30 1 18 VAL O 2 19 ASP H 1.800 . 2.300 2.077 1.809 2.377 0.077 2 0 "[ . 1]" 1 31 1 19 ASP CA 1 20 LEU CD1 4.500 2.500 6.500 6.021 3.927 6.529 0.029 3 0 "[ . 1]" 1 32 1 20 LEU H 2 19 ASP O 1.800 . 2.300 2.197 1.869 2.321 0.021 4 0 "[ . 1]" 1 33 1 20 LEU O 2 21 LEU H 1.800 . 2.300 2.300 2.174 2.374 0.074 5 0 "[ . 1]" 1 34 2 3 PHE CA 2 4 LEU CD1 4.500 2.500 6.500 4.781 3.781 6.212 . 0 0 "[ . 1]" 1 35 2 3 PHE CD2 2 20 LEU CG 4.500 2.500 6.500 5.401 3.829 6.741 0.241 6 0 "[ . 1]" 1 36 2 3 PHE CE1 2 5 ASN CA 3.500 2.500 4.500 4.499 3.528 5.168 0.668 6 3 "[ * -+ 1]" 1 37 2 3 PHE CE1 3 18 VAL CG1 4.000 2.500 5.500 5.252 4.465 6.077 0.577 3 1 "[ + . 1]" 1 38 2 3 PHE CE2 3 20 LEU CG 3.500 2.500 4.500 3.848 2.993 4.477 . 0 0 "[ . 1]" 1 39 2 3 PHE CZ 2 5 ASN CA 3.500 2.500 4.500 4.432 4.055 4.541 0.041 9 0 "[ . 1]" 1 40 2 3 PHE CZ 3 20 LEU CD1 2.500 . 3.000 3.025 2.995 3.073 0.073 9 0 "[ . 1]" 1 41 2 3 PHE CZ 3 20 LEU CG 3.500 2.500 4.500 3.790 3.209 4.134 . 0 0 "[ . 1]" 1 42 2 3 PHE H 3 2 ASN O 1.800 . 2.300 2.264 1.843 2.357 0.057 10 0 "[ . 1]" 1 43 2 3 PHE O 3 4 LEU H 1.800 . 2.300 2.241 1.912 2.336 0.036 9 0 "[ . 1]" 1 44 2 5 ASN CB 2 18 VAL CG1 4.500 2.500 6.500 6.267 5.475 6.528 0.028 5 0 "[ . 1]" 1 45 2 5 ASN H 3 4 LEU O 1.800 . 2.300 1.967 1.614 2.315 0.015 2 0 "[ . 1]" 1 46 2 5 ASN O 3 6 CYS H 1.800 . 2.300 2.248 2.019 2.344 0.044 3 0 "[ . 1]" 1 47 2 7 TYR C 2 7 TYR CG 3.500 2.500 4.500 2.933 2.726 3.367 . 0 0 "[ . 1]" 1 48 2 7 TYR CD2 2 8 VAL CA 4.000 2.500 5.500 5.524 4.505 5.910 0.410 8 0 "[ . 1]" 1 49 2 7 TYR CE1 3 11 PHE CE1 3.500 2.500 4.500 5.515 4.526 6.831 2.331 1 7 "[+* *** *-]" 1 50 2 7 TYR CZ 3 11 PHE CZ 3.500 2.500 4.500 4.102 3.474 4.508 0.008 3 0 "[ . 1]" 1 51 2 7 TYR H 3 6 CYS O 1.800 . 2.300 2.144 1.714 2.364 0.064 3 0 "[ . 1]" 1 52 2 7 TYR O 3 8 VAL H 1.800 . 2.300 2.223 1.953 2.347 0.047 9 0 "[ . 1]" 1 53 2 9 SER H 3 8 VAL O 1.800 . 2.300 2.319 2.302 2.358 0.058 7 0 "[ . 1]" 1 54 2 11 PHE CE2 2 16 ILE CG1 4.000 2.500 5.500 5.011 4.063 6.020 0.520 3 1 "[ + . 1]" 1 55 2 11 PHE CE2 3 14 SER CB 3.500 2.500 4.500 5.853 4.515 6.833 2.333 2 7 "[ +**- ***]" 1 56 2 14 SER O 3 15 ASP H 1.800 . 2.300 2.288 2.122 2.322 0.022 7 0 "[ . 1]" 1 57 2 16 ILE H 3 15 ASP O 1.800 . 2.300 2.137 1.823 2.313 0.013 4 0 "[ . 1]" 1 58 2 16 ILE O 3 17 GLU H 1.800 . 2.300 1.993 1.644 2.317 0.017 6 0 "[ . 1]" 1 59 2 17 GLU CA 2 18 VAL CG2 4.000 2.500 5.500 4.621 4.313 4.925 . 0 0 "[ . 1]" 1 60 2 17 GLU CG 2 18 VAL CA 4.000 2.500 5.500 4.950 4.499 5.393 . 0 0 "[ . 1]" 1 61 2 18 VAL CG1 2 19 ASP CA 3.500 2.500 4.500 4.505 4.316 4.563 0.063 2 0 "[ . 1]" 1 62 2 18 VAL H 3 17 GLU O 1.800 . 2.300 2.129 1.814 2.322 0.022 1 0 "[ . 1]" 1 63 2 18 VAL O 3 19 ASP H 1.800 . 2.300 2.174 1.669 2.322 0.022 2 0 "[ . 1]" 1 64 2 19 ASP CA 2 20 LEU CD1 4.500 2.500 6.500 5.176 3.909 6.495 . 0 0 "[ . 1]" 1 65 2 20 LEU H 3 19 ASP O 1.800 . 2.300 2.185 1.860 2.306 0.006 8 0 "[ . 1]" 1 66 2 20 LEU O 3 21 LEU H 1.800 . 2.300 2.265 1.931 2.361 0.061 9 0 "[ . 1]" 1 67 3 3 PHE CA 3 4 LEU CD1 4.500 2.500 6.500 6.000 4.978 6.507 0.007 1 0 "[ . 1]" 1 68 3 3 PHE CD2 3 20 LEU CG 4.500 2.500 6.500 5.981 4.322 7.162 0.662 3 1 "[ + . 1]" 1 69 3 3 PHE CE1 3 5 ASN CA 3.500 2.500 4.500 4.411 4.006 4.860 0.360 9 0 "[ . 1]" 1 70 3 3 PHE CE1 4 18 VAL CG1 4.000 2.500 5.500 5.171 4.643 6.031 0.531 9 1 "[ . +1]" 1 71 3 3 PHE CE2 4 20 LEU CG 3.500 2.500 4.500 3.691 3.205 4.354 . 0 0 "[ . 1]" 1 72 3 3 PHE CZ 3 5 ASN CA 3.500 2.500 4.500 4.388 4.185 4.527 0.027 6 0 "[ . 1]" 1 73 3 3 PHE CZ 4 20 LEU CD1 2.500 . 3.000 3.019 2.998 3.048 0.048 2 0 "[ . 1]" 1 74 3 3 PHE CZ 4 20 LEU CG 3.500 2.500 4.500 3.722 3.155 4.298 . 0 0 "[ . 1]" 1 75 3 3 PHE H 4 2 ASN O 1.800 . 2.300 2.190 1.798 2.335 0.035 10 0 "[ . 1]" 1 76 3 3 PHE O 4 4 LEU H 1.800 . 2.300 2.278 2.050 2.323 0.023 8 0 "[ . 1]" 1 77 3 5 ASN CB 3 18 VAL CG1 4.500 2.500 6.500 6.046 4.830 6.526 0.026 10 0 "[ . 1]" 1 78 3 5 ASN H 4 4 LEU O 1.800 . 2.300 2.071 1.668 2.313 0.013 8 0 "[ . 1]" 1 79 3 5 ASN O 4 6 CYS H 1.800 . 2.300 2.237 1.996 2.342 0.042 3 0 "[ . 1]" 1 80 3 7 TYR C 3 7 TYR CG 3.500 2.500 4.500 2.952 2.795 3.285 . 0 0 "[ . 1]" 1 81 3 7 TYR CD2 3 8 VAL CA 4.000 2.500 5.500 5.452 4.267 6.632 1.132 8 3 "[ . -+ *]" 1 82 3 7 TYR CE1 4 11 PHE CE1 3.500 2.500 4.500 5.040 3.573 6.357 1.857 9 6 "[- **** +1]" 1 83 3 7 TYR CZ 4 11 PHE CZ 3.500 2.500 4.500 4.170 3.092 4.524 0.024 9 0 "[ . 1]" 1 84 3 7 TYR H 4 6 CYS O 1.800 . 2.300 2.136 1.760 2.316 0.016 7 0 "[ . 1]" 1 85 3 7 TYR O 4 8 VAL H 1.800 . 2.300 2.304 2.142 2.369 0.069 3 0 "[ . 1]" 1 86 3 9 SER H 4 8 VAL O 1.800 . 2.300 2.329 2.309 2.360 0.060 9 0 "[ . 1]" 1 87 3 11 PHE CE2 3 16 ILE CG1 4.000 2.500 5.500 5.068 3.588 6.004 0.504 9 1 "[ . +1]" 1 88 3 11 PHE CE2 4 14 SER CB 3.500 2.500 4.500 5.387 3.491 6.856 2.356 8 5 "[** .* +-1]" 1 89 3 14 SER O 4 15 ASP H 1.800 . 2.300 2.287 1.978 2.340 0.040 6 0 "[ . 1]" 1 90 3 16 ILE H 4 15 ASP O 1.800 . 2.300 1.977 1.647 2.350 0.050 10 0 "[ . 1]" 1 91 3 16 ILE O 4 17 GLU H 1.800 . 2.300 2.241 1.617 2.332 0.032 10 0 "[ . 1]" 1 92 3 17 GLU CA 3 18 VAL CG2 4.000 2.500 5.500 4.666 4.318 4.892 . 0 0 "[ . 1]" 1 93 3 17 GLU CG 3 18 VAL CA 4.000 2.500 5.500 5.039 4.466 5.484 . 0 0 "[ . 1]" 1 94 3 18 VAL CG1 3 19 ASP CA 3.500 2.500 4.500 4.495 4.276 4.530 0.030 10 0 "[ . 1]" 1 95 3 18 VAL H 4 17 GLU O 1.800 . 2.300 2.147 1.747 2.314 0.014 4 0 "[ . 1]" 1 96 3 18 VAL O 4 19 ASP H 1.800 . 2.300 2.160 1.878 2.311 0.011 10 0 "[ . 1]" 1 97 3 19 ASP CA 3 20 LEU CD1 4.500 2.500 6.500 4.919 3.629 5.868 . 0 0 "[ . 1]" 1 98 3 20 LEU H 4 19 ASP O 1.800 . 2.300 2.246 2.002 2.323 0.023 8 0 "[ . 1]" 1 99 3 20 LEU O 4 21 LEU H 1.800 . 2.300 2.318 2.302 2.330 0.030 7 0 "[ . 1]" 1 100 4 3 PHE CA 4 4 LEU CD1 4.500 2.500 6.500 5.723 4.328 6.484 . 0 0 "[ . 1]" 1 101 4 3 PHE CD2 4 20 LEU CG 4.500 2.500 6.500 5.778 3.618 7.910 1.410 10 1 "[ . +]" 1 102 4 3 PHE CE1 4 5 ASN CA 3.500 2.500 4.500 4.486 4.019 5.510 1.010 6 2 "[ .+ -]" 1 103 4 3 PHE CZ 4 5 ASN CA 3.500 2.500 4.500 4.491 4.151 4.590 0.090 8 0 "[ . 1]" 1 104 4 5 ASN C 4 7 TYR CG 3.500 2.500 4.500 4.549 4.466 4.676 0.176 8 0 "[ . 1]" 1 105 4 5 ASN CB 4 18 VAL CG1 4.500 2.500 6.500 6.207 5.248 6.520 0.020 9 0 "[ . 1]" 1 106 4 7 TYR CD2 4 8 VAL CA 4.000 2.500 5.500 6.771 5.531 7.089 1.589 7 9 "[*** **+-**]" 1 107 4 11 PHE CE2 4 16 ILE CG1 4.000 2.500 5.500 4.918 3.936 5.832 0.332 10 0 "[ . 1]" 1 108 4 17 GLU CA 4 18 VAL CG2 4.000 2.500 5.500 4.618 4.348 4.843 . 0 0 "[ . 1]" 1 109 4 17 GLU CG 4 18 VAL CA 4.000 2.500 5.500 5.036 4.153 5.508 0.008 5 0 "[ . 1]" 1 110 4 18 VAL CG1 4 19 ASP CA 3.500 2.500 4.500 4.470 4.393 4.523 0.023 1 0 "[ . 1]" 1 111 4 19 ASP CA 4 20 LEU CD1 4.500 2.500 6.500 4.684 3.680 6.400 . 0 0 "[ . 1]" 1 stop_ save_
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