NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
399168 | 1u2a | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1u2a 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 140 _Distance_constraint_stats_list.Viol_count 20 _Distance_constraint_stats_list.Viol_total 0.683 _Distance_constraint_stats_list.Viol_max 0.158 _Distance_constraint_stats_list.Viol_rms 0.0177 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0049 _Distance_constraint_stats_list.Viol_average_violations_only 0.0341 _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 G 0.000 0.000 . 0 "[ ]" 1 2 G 0.043 0.043 1 0 "[ ]" 1 3 U 0.043 0.043 1 0 "[ ]" 1 4 C 0.029 0.029 1 0 "[ ]" 1 5 A 0.044 0.029 1 0 "[ ]" 1 6 G 0.032 0.016 1 0 "[ ]" 1 7 U 0.000 0.000 . 0 "[ ]" 1 8 G 0.000 0.000 . 0 "[ ]" 1 9 U 0.009 0.009 1 0 "[ ]" 1 10 A 0.042 0.038 1 0 "[ ]" 1 11 A 0.233 0.158 1 0 "[ ]" 1 12 C 0.251 0.158 1 0 "[ ]" 1 13 A 0.160 0.064 1 0 "[ ]" 1 14 A 0.044 0.044 1 0 "[ ]" 1 15 C 0.000 0.000 . 0 "[ ]" 1 16 U 0.034 0.031 1 0 "[ ]" 1 17 G 0.054 0.031 1 0 "[ ]" 1 18 A 0.119 0.071 1 0 "[ ]" 1 19 C 0.053 0.025 1 0 "[ ]" 1 20 C 0.025 0.025 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 G H1' 1 1 G H8 3.700 3.200 4.200 3.784 3.784 3.784 . 0 0 "[ ]" 1 2 1 1 G H1' 1 2 G H8 4.600 4.300 4.900 4.581 4.581 4.581 . 0 0 "[ ]" 1 3 1 1 G H2' 1 1 G H8 4.100 3.600 4.600 3.840 3.840 3.840 . 0 0 "[ ]" 1 4 1 1 G H2' 1 2 G H1' 4.000 3.500 4.500 3.832 3.832 3.832 . 0 0 "[ ]" 1 5 1 1 G H2' 1 2 G H8 2.100 . 2.600 2.018 2.018 2.018 . 0 0 "[ ]" 1 6 1 1 G H3' 1 1 G H8 2.700 2.200 3.200 2.630 2.630 2.630 . 0 0 "[ ]" 1 7 1 1 G H3' 1 2 G H8 3.000 2.500 3.500 2.708 2.708 2.708 . 0 0 "[ ]" 1 8 1 2 G H1' 1 2 G H8 3.700 3.200 4.200 3.745 3.745 3.745 . 0 0 "[ ]" 1 9 1 2 G H1' 1 3 U H6 4.600 4.300 4.900 4.719 4.719 4.719 . 0 0 "[ ]" 1 10 1 2 G H2' 1 3 U H1' 4.000 3.500 4.500 4.543 4.543 4.543 0.043 1 0 "[ ]" 1 11 1 2 G H2' 1 3 U H6 2.000 . 2.500 1.962 1.962 1.962 . 0 0 "[ ]" 1 12 1 2 G H8 1 3 U H5 3.800 3.300 4.300 3.800 3.800 3.800 . 0 0 "[ ]" 1 13 1 3 U H1' 1 3 U H6 3.500 3.000 4.000 3.594 3.594 3.594 . 0 0 "[ ]" 1 14 1 3 U H1' 1 4 C H6 4.600 4.300 4.900 4.448 4.448 4.448 . 0 0 "[ ]" 1 15 1 3 U H6 1 4 C H5 3.900 3.400 4.400 3.432 3.432 3.432 . 0 0 "[ ]" 1 16 1 4 C H1' 1 4 C H6 3.500 3.000 4.000 3.513 3.513 3.513 . 0 0 "[ ]" 1 17 1 4 C H1' 1 5 A H8 4.600 4.300 4.900 4.618 4.618 4.618 . 0 0 "[ ]" 1 18 1 4 C H1' 1 18 A H2 4.000 3.000 4.500 3.448 3.448 3.448 . 0 0 "[ ]" 1 19 1 4 C H2' 1 5 A H1' 4.000 3.500 4.500 4.529 4.529 4.529 0.029 1 0 "[ ]" 1 20 1 4 C H6 1 5 A H8 4.000 3.500 5.500 5.245 5.245 5.245 . 0 0 "[ ]" 1 21 1 5 A H1' 1 5 A H8 3.700 3.200 4.200 3.763 3.763 3.763 . 0 0 "[ ]" 1 22 1 5 A H1' 1 6 G H8 4.600 4.300 4.900 4.757 4.757 4.757 . 0 0 "[ ]" 1 23 1 5 A H2 1 6 G H1' 4.000 3.000 4.500 4.135 4.135 4.135 . 0 0 "[ ]" 1 24 1 5 A H2 1 17 G H1' 4.000 3.000 4.500 3.207 3.207 3.207 . 0 0 "[ ]" 1 25 1 5 A H2' 1 5 A H8 4.100 3.600 4.600 3.891 3.891 3.891 . 0 0 "[ ]" 1 26 1 5 A H2' 1 6 G H8 2.100 . 2.600 2.154 2.154 2.154 . 0 0 "[ ]" 1 27 1 5 A H3' 1 5 A H8 2.700 2.200 3.200 2.841 2.841 2.841 . 0 0 "[ ]" 1 28 1 5 A H3' 1 6 G H8 3.000 2.500 3.500 2.485 2.485 2.485 0.015 1 0 "[ ]" 1 29 1 6 G H1' 1 6 G H8 3.700 3.200 4.200 3.658 3.658 3.658 . 0 0 "[ ]" 1 30 1 6 G H1' 1 7 U H6 4.600 4.100 5.100 4.733 4.733 4.733 . 0 0 "[ ]" 1 31 1 6 G H2' 1 6 G H8 4.100 3.600 4.600 4.098 4.098 4.098 . 0 0 "[ ]" 1 32 1 6 G H2' 1 7 U H1' 4.000 3.000 5.500 4.909 4.909 4.909 . 0 0 "[ ]" 1 33 1 6 G H2' 1 7 U H6 2.400 . 3.400 2.049 2.049 2.049 . 0 0 "[ ]" 1 34 1 6 G H3' 1 6 G H8 2.700 2.200 3.200 3.216 3.216 3.216 0.016 1 0 "[ ]" 1 35 1 6 G H3' 1 7 U H6 3.000 . 4.500 3.627 3.627 3.627 . 0 0 "[ ]" 1 36 1 6 G H8 1 7 U H5 3.800 3.300 4.300 4.300 4.300 4.300 . 0 0 "[ ]" 1 37 1 6 G H8 1 7 U H6 4.500 4.000 6.000 5.493 5.493 5.493 . 0 0 "[ ]" 1 38 1 7 U H1' 1 7 U H6 3.000 . 4.500 3.628 3.628 3.628 . 0 0 "[ ]" 1 39 1 7 U H1' 1 8 G H8 4.000 3.000 5.500 5.462 5.462 5.462 . 0 0 "[ ]" 1 40 1 7 U H2' 1 7 U H6 4.000 3.000 5.500 3.630 3.630 3.630 . 0 0 "[ ]" 1 41 1 7 U H2' 1 8 G H8 3.000 . 4.500 2.865 2.865 2.865 . 0 0 "[ ]" 1 42 1 7 U H3' 1 7 U H6 2.400 . 3.400 2.592 2.592 2.592 . 0 0 "[ ]" 1 43 1 7 U H3' 1 8 G H8 2.400 . 3.400 2.439 2.439 2.439 . 0 0 "[ ]" 1 44 1 7 U H6 1 8 G H8 4.000 3.000 5.500 4.317 4.317 4.317 . 0 0 "[ ]" 1 45 1 8 G H1' 1 8 G H8 3.000 . 4.500 3.819 3.819 3.819 . 0 0 "[ ]" 1 46 1 8 G H1' 1 9 U H6 4.000 3.000 5.500 5.088 5.088 5.088 . 0 0 "[ ]" 1 47 1 8 G H1' 1 14 A H2 4.000 3.000 4.500 4.426 4.426 4.426 . 0 0 "[ ]" 1 48 1 8 G H2' 1 8 G H8 3.000 . 4.500 3.629 3.629 3.629 . 0 0 "[ ]" 1 49 1 8 G H2' 1 9 U H6 2.400 . 3.400 2.729 2.729 2.729 . 0 0 "[ ]" 1 50 1 8 G H3' 1 8 G H8 2.400 . 3.400 2.482 2.482 2.482 . 0 0 "[ ]" 1 51 1 8 G H3' 1 9 U H5 4.000 3.000 5.500 3.956 3.956 3.956 . 0 0 "[ ]" 1 52 1 8 G H3' 1 9 U H6 3.000 . 4.500 4.296 4.296 4.296 . 0 0 "[ ]" 1 53 1 8 G H8 1 9 U H5 4.000 3.000 5.500 5.078 5.078 5.078 . 0 0 "[ ]" 1 54 1 9 U H1' 1 9 U H6 3.000 . 4.500 3.685 3.685 3.685 . 0 0 "[ ]" 1 55 1 9 U H1' 1 11 A H8 4.000 3.000 5.500 4.477 4.477 4.477 . 0 0 "[ ]" 1 56 1 9 U H1' 1 12 C H5 2.400 . 3.400 3.409 3.409 3.409 0.009 1 0 "[ ]" 1 57 1 9 U H1' 1 12 C H6 4.000 3.000 5.500 4.245 4.245 4.245 . 0 0 "[ ]" 1 58 1 9 U H2' 1 9 U H6 4.000 3.000 5.500 3.447 3.447 3.447 . 0 0 "[ ]" 1 59 1 9 U H2' 1 10 A H8 3.000 . 4.500 4.301 4.301 4.301 . 0 0 "[ ]" 1 60 1 9 U H2' 1 11 A H8 3.000 . 4.500 3.060 3.060 3.060 . 0 0 "[ ]" 1 61 1 9 U H3' 1 9 U H6 3.000 . 4.500 2.122 2.122 2.122 . 0 0 "[ ]" 1 62 1 10 A H1' 1 10 A H2' 2.400 . 3.400 2.797 2.797 2.797 . 0 0 "[ ]" 1 63 1 10 A H1' 1 10 A H8 3.000 . 4.500 3.444 3.444 3.444 . 0 0 "[ ]" 1 64 1 10 A H1' 1 11 A H8 4.000 3.000 5.500 4.729 4.729 4.729 . 0 0 "[ ]" 1 65 1 10 A H2 1 10 A H2' 4.000 3.000 4.500 4.038 4.038 4.038 . 0 0 "[ ]" 1 66 1 10 A H2 1 11 A H1' 4.000 3.000 4.500 3.194 3.194 3.194 . 0 0 "[ ]" 1 67 1 10 A H2 1 11 A H2 4.000 3.000 4.500 4.538 4.538 4.538 0.038 1 0 "[ ]" 1 68 1 10 A H2' 1 10 A H8 3.000 . 4.500 4.445 4.445 4.445 . 0 0 "[ ]" 1 69 1 10 A H2' 1 11 A H8 3.000 . 4.500 1.996 1.996 1.996 0.004 1 0 "[ ]" 1 70 1 10 A H3' 1 10 A H8 3.000 . 4.500 3.955 3.955 3.955 . 0 0 "[ ]" 1 71 1 10 A H8 1 11 A H8 4.000 3.000 5.500 5.466 5.466 5.466 . 0 0 "[ ]" 1 72 1 11 A H1' 1 11 A H8 3.000 . 4.500 3.820 3.820 3.820 . 0 0 "[ ]" 1 73 1 11 A H2 1 12 C H1' 4.000 3.000 4.500 4.532 4.532 4.532 0.032 1 0 "[ ]" 1 74 1 11 A H2' 1 11 A H8 3.000 . 4.500 3.597 3.597 3.597 . 0 0 "[ ]" 1 75 1 11 A H2' 1 12 C H6 3.000 . 4.500 3.164 3.164 3.164 . 0 0 "[ ]" 1 76 1 11 A H3' 1 11 A H8 3.000 . 4.500 2.755 2.755 2.755 . 0 0 "[ ]" 1 77 1 11 A H3' 1 12 C H6 4.000 3.000 5.500 4.816 4.816 4.816 . 0 0 "[ ]" 1 78 1 11 A H4' 1 12 C H1' 3.000 . 4.500 4.658 4.658 4.658 0.158 1 0 "[ ]" 1 79 1 12 C H1' 1 12 C H6 3.000 . 4.500 3.506 3.506 3.506 . 0 0 "[ ]" 1 80 1 12 C H2' 1 12 C H6 4.000 3.000 5.500 3.789 3.789 3.789 . 0 0 "[ ]" 1 81 1 12 C H2' 1 13 A H1' 3.000 . 4.000 3.109 3.109 3.109 . 0 0 "[ ]" 1 82 1 12 C H2' 1 13 A H2' 3.000 . 4.500 4.552 4.552 4.552 0.052 1 0 "[ ]" 1 83 1 12 C H2' 1 13 A H8 3.000 . 4.500 2.244 2.244 2.244 . 0 0 "[ ]" 1 84 1 12 C H3' 1 12 C H6 2.400 . 3.400 3.321 3.321 3.321 . 0 0 "[ ]" 1 85 1 12 C H3' 1 13 A H8 3.000 . 4.500 2.073 2.073 2.073 . 0 0 "[ ]" 1 86 1 13 A H1' 1 13 A H2 4.000 3.000 4.500 4.564 4.564 4.564 0.064 1 0 "[ ]" 1 87 1 13 A H1' 1 13 A H8 3.000 . 4.500 3.820 3.820 3.820 . 0 0 "[ ]" 1 88 1 13 A H1' 1 14 A H8 4.000 3.000 5.500 5.031 5.031 5.031 . 0 0 "[ ]" 1 89 1 13 A H2 1 14 A H1' 4.000 3.000 4.500 4.066 4.066 4.066 . 0 0 "[ ]" 1 90 1 13 A H2 1 14 A H2 4.500 4.200 5.300 5.344 5.344 5.344 0.044 1 0 "[ ]" 1 91 1 13 A H2' 1 13 A H8 3.000 . 4.500 3.738 3.738 3.738 . 0 0 "[ ]" 1 92 1 13 A H2' 1 14 A H1' 4.000 3.000 5.500 3.238 3.238 3.238 . 0 0 "[ ]" 1 93 1 13 A H2' 1 14 A H8 2.400 . 3.400 2.508 2.508 2.508 . 0 0 "[ ]" 1 94 1 13 A H3' 1 14 A H8 3.000 . 4.500 2.203 2.203 2.203 . 0 0 "[ ]" 1 95 1 14 A H1' 1 14 A H8 3.000 . 4.500 3.797 3.797 3.797 . 0 0 "[ ]" 1 96 1 14 A H1' 1 15 C H6 4.000 3.000 5.500 4.530 4.530 4.530 . 0 0 "[ ]" 1 97 1 14 A H2 1 15 C H1' 4.000 3.000 4.500 4.355 4.355 4.355 . 0 0 "[ ]" 1 98 1 14 A H2' 1 14 A H8 3.000 . 4.500 3.855 3.855 3.855 . 0 0 "[ ]" 1 99 1 14 A H2' 1 15 C H1' 4.000 3.500 4.500 4.108 4.108 4.108 . 0 0 "[ ]" 1 100 1 14 A H2' 1 15 C H6 2.000 . 2.500 1.906 1.906 1.906 . 0 0 "[ ]" 1 101 1 14 A H3' 1 14 A H8 3.000 . 4.500 2.532 2.532 2.532 . 0 0 "[ ]" 1 102 1 14 A H3' 1 15 C H6 3.100 2.600 3.600 2.966 2.966 2.966 . 0 0 "[ ]" 1 103 1 14 A H8 1 15 C H5 4.000 3.000 5.500 3.590 3.590 3.590 . 0 0 "[ ]" 1 104 1 14 A H8 1 15 C H6 4.000 3.000 5.500 4.506 4.506 4.506 . 0 0 "[ ]" 1 105 1 15 C H1' 1 15 C H6 3.500 3.000 4.000 3.538 3.538 3.538 . 0 0 "[ ]" 1 106 1 15 C H1' 1 16 U H6 4.600 4.100 5.100 4.800 4.800 4.800 . 0 0 "[ ]" 1 107 1 15 C H2' 1 15 C H6 3.900 3.400 4.400 3.932 3.932 3.932 . 0 0 "[ ]" 1 108 1 15 C H2' 1 16 U H1' 4.000 3.500 4.500 4.367 4.367 4.367 . 0 0 "[ ]" 1 109 1 15 C H2' 1 16 U H6 2.000 . 2.500 2.028 2.028 2.028 . 0 0 "[ ]" 1 110 1 15 C H3' 1 15 C H6 2.600 2.100 3.100 2.840 2.840 2.840 . 0 0 "[ ]" 1 111 1 15 C H3' 1 16 U H6 3.100 2.600 3.600 3.202 3.202 3.202 . 0 0 "[ ]" 1 112 1 16 U H1' 1 16 U H6 3.500 3.000 4.000 3.599 3.599 3.599 . 0 0 "[ ]" 1 113 1 16 U H1' 1 17 G H8 4.600 4.300 4.900 4.297 4.297 4.297 0.003 1 0 "[ ]" 1 114 1 16 U H2' 1 17 G H1' 4.000 3.500 4.500 3.469 3.469 3.469 0.031 1 0 "[ ]" 1 115 1 16 U H3' 1 17 G H8 3.000 2.500 3.500 2.710 2.710 2.710 . 0 0 "[ ]" 1 116 1 17 G H1' 1 17 G H8 3.700 3.200 4.200 3.637 3.637 3.637 . 0 0 "[ ]" 1 117 1 17 G H1' 1 18 A H8 4.600 4.300 4.900 4.805 4.805 4.805 . 0 0 "[ ]" 1 118 1 17 G H2' 1 17 G H8 4.100 3.600 4.600 4.119 4.119 4.119 . 0 0 "[ ]" 1 119 1 17 G H2' 1 18 A H8 2.100 . 2.600 2.061 2.061 2.061 . 0 0 "[ ]" 1 120 1 17 G H3' 1 18 A H8 3.000 2.500 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1 121 1 18 A H1' 1 18 A H2 4.000 3.000 4.500 4.571 4.571 4.571 0.071 1 0 "[ ]" 1 122 1 18 A H1' 1 18 A H8 3.700 3.200 4.200 3.809 3.809 3.809 . 0 0 "[ ]" 1 123 1 18 A H1' 1 19 C H6 4.600 4.300 4.900 4.803 4.803 4.803 . 0 0 "[ ]" 1 124 1 18 A H2 1 19 C H1' 4.000 3.000 4.500 4.509 4.509 4.509 0.009 1 0 "[ ]" 1 125 1 18 A H2' 1 18 A H8 4.100 3.600 4.600 3.867 3.867 3.867 . 0 0 "[ ]" 1 126 1 18 A H2' 1 19 C H1' 4.000 3.500 4.500 3.654 3.654 3.654 . 0 0 "[ ]" 1 127 1 18 A H2' 1 19 C H5 3.500 3.000 4.000 3.591 3.591 3.591 . 0 0 "[ ]" 1 128 1 18 A H2' 1 19 C H6 2.000 . 2.500 2.126 2.126 2.126 . 0 0 "[ ]" 1 129 1 18 A H3' 1 19 C H5 3.300 2.800 3.800 2.787 2.787 2.787 0.013 1 0 "[ ]" 1 130 1 18 A H3' 1 19 C H6 3.100 2.600 3.600 2.649 2.649 2.649 . 0 0 "[ ]" 1 131 1 18 A H8 1 19 C H5 3.800 3.300 4.300 3.294 3.294 3.294 0.006 1 0 "[ ]" 1 132 1 19 C H1' 1 19 C H6 3.500 3.000 4.000 3.595 3.595 3.595 . 0 0 "[ ]" 1 133 1 19 C H1' 1 20 C H6 4.600 4.300 4.900 4.809 4.809 4.809 . 0 0 "[ ]" 1 134 1 19 C H2' 1 19 C H6 3.900 3.400 4.400 3.760 3.760 3.760 . 0 0 "[ ]" 1 135 1 19 C H2' 1 20 C H1' 4.000 3.500 4.500 4.525 4.525 4.525 0.025 1 0 "[ ]" 1 136 1 19 C H2' 1 20 C H6 2.000 . 2.500 2.046 2.046 2.046 . 0 0 "[ ]" 1 137 1 19 C H5 1 20 C H5 4.000 3.500 4.500 4.125 4.125 4.125 . 0 0 "[ ]" 1 138 1 20 C H1' 1 20 C H6 3.500 3.000 4.000 3.626 3.626 3.626 . 0 0 "[ ]" 1 139 1 20 C H2' 1 20 C H6 3.900 3.400 4.400 3.651 3.651 3.651 . 0 0 "[ ]" 1 140 1 20 C H3' 1 20 C H6 2.600 2.100 3.100 2.497 2.497 2.497 . 0 0 "[ ]" 1 stop_ save_
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