NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
481726 | 1go0 | 5485 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1go0 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 48 _Distance_constraint_stats_list.Viol_count 313 _Distance_constraint_stats_list.Viol_total 12467.324 _Distance_constraint_stats_list.Viol_max 8.698 _Distance_constraint_stats_list.Viol_rms 2.8062 _Distance_constraint_stats_list.Viol_average_all_restraints 2.5974 _Distance_constraint_stats_list.Viol_average_violations_only 3.9832 _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 5 PHE 58.778 4.059 9 9 "[ **-****+*]" 1 6 ALA 0.114 0.026 2 0 "[ . 1]" 1 7 PHE 0.713 0.086 7 0 "[ . 1]" 1 8 GLU 0.112 0.063 4 0 "[ . 1]" 1 9 LEU 58.786 4.059 9 9 "[ **-****+*]" 1 10 ARG 0.114 0.026 2 0 "[ . 1]" 1 11 LYS 0.713 0.086 7 0 "[ . 1]" 1 12 ALA 0.112 0.063 4 0 "[ . 1]" 1 13 GLN 0.008 0.008 5 0 "[ . 1]" 1 19 VAL 241.463 7.587 6 10 [*****+**-*] 1 26 ILE 0.440 0.217 1 0 "[ . 1]" 1 30 LYS 0.440 0.217 1 0 "[ . 1]" 1 36 LEU 218.079 8.698 5 10 [*-**+*****] 1 37 ILE 199.986 6.239 9 10 [****-***+*] 1 38 ILE 142.364 8.202 7 10 [******+*-*] 1 39 VAL 191.140 5.990 10 10 [**-******+] 1 40 ALA 113.390 6.912 5 10 [****+-****] 1 50 ASP 2.002 0.622 7 1 "[ . + 1]" 1 51 ILE 0.216 0.056 9 0 "[ . 1]" 1 52 GLU 0.036 0.014 10 0 "[ . 1]" 1 54 TYR 2.002 0.622 7 1 "[ . + 1]" 1 55 ALA 0.216 0.056 9 0 "[ . 1]" 1 56 ARG 0.036 0.014 10 0 "[ . 1]" 1 61 PRO 100.600 6.239 9 10 [****-***+*] 1 63 TYR 191.650 6.054 7 10 [**-***+***] 1 65 PHE 98.876 5.990 10 10 [****-****+] 1 68 THR 77.363 4.554 3 10 [**+-******] 1 69 SER 0.101 0.031 3 0 "[ . 1]" 1 70 VAL 0.067 0.031 5 0 "[ . 1]" 1 71 GLU 0.317 0.062 3 0 "[ . 1]" 1 72 LEU 77.406 4.554 3 10 [**+-******] 1 73 GLY 0.101 0.031 3 0 "[ . 1]" 1 74 THR 0.067 0.031 5 0 "[ . 1]" 1 75 LEU 0.317 0.062 3 0 "[ . 1]" 1 76 LEU 0.043 0.029 9 0 "[ . 1]" 1 83 SER 113.390 6.912 5 10 [****+-****] 1 85 LEU 142.364 8.202 7 10 [******+*-*] 1 86 ALA 241.463 7.587 6 10 [*****+**-*] 1 87 VAL 218.079 8.698 5 10 [*-**+*****] 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 5 PHE O 1 9 LEU H 1.900 . 2.000 4.990 2.107 6.059 4.059 9 9 "[ **-****+*]" 1 2 1 5 PHE O 1 9 LEU N 2.800 2.700 3.000 5.888 3.078 6.944 3.944 9 9 "[ **-****+*]" 1 3 1 6 ALA O 1 10 ARG H 1.900 . 2.000 1.847 1.776 2.025 0.025 3 0 "[ . 1]" 1 4 1 6 ALA O 1 10 ARG N 2.800 2.700 3.000 2.779 2.674 2.994 0.026 2 0 "[ . 1]" 1 5 1 7 PHE O 1 11 LYS H 1.900 . 2.000 2.039 1.939 2.086 0.086 7 0 "[ . 1]" 1 6 1 7 PHE O 1 11 LYS N 2.800 2.700 3.000 3.000 2.901 3.060 0.060 7 0 "[ . 1]" 1 7 1 8 GLU O 1 12 ALA H 1.900 . 2.000 1.921 1.799 2.063 0.063 4 0 "[ . 1]" 1 8 1 8 GLU O 1 12 ALA N 2.800 2.700 3.000 2.837 2.701 2.992 . 0 0 "[ . 1]" 1 9 1 9 LEU O 1 13 GLN H 1.900 . 2.000 1.904 1.792 1.996 0.008 5 0 "[ . 1]" 1 10 1 9 LEU O 1 13 GLN N 2.800 2.700 3.000 2.812 2.707 2.911 . 0 0 "[ . 1]" 1 11 1 19 VAL H 1 86 ALA O 1.900 . 2.000 8.987 8.487 9.365 7.365 6 10 [*****+**-*] 1 12 1 19 VAL N 1 86 ALA O 2.800 2.700 3.000 8.286 7.928 8.543 5.543 6 10 [*****+**-*] 1 13 1 19 VAL O 1 86 ALA H 1.900 . 2.000 8.777 8.108 9.587 7.587 6 10 [*****+**-*] 1 14 1 19 VAL O 1 86 ALA N 2.800 2.700 3.000 8.097 7.448 8.973 5.973 6 10 [*****+**-*] 1 15 1 26 ILE O 1 30 LYS H 1.900 . 2.000 1.958 1.845 2.217 0.217 1 0 "[ . 1]" 1 16 1 26 ILE O 1 30 LYS N 2.800 2.700 3.000 2.843 2.711 3.102 0.102 1 0 "[ . 1]" 1 17 1 36 LEU H 1 87 VAL O 1.900 . 2.000 5.791 5.344 6.540 4.540 1 10 [+-********] 1 18 1 36 LEU N 1 87 VAL O 2.800 2.700 3.000 6.487 6.106 7.055 4.055 1 10 [+-********] 1 19 1 36 LEU O 1 87 VAL H 1.900 . 2.000 10.166 9.715 10.698 8.698 5 10 [****+***-*] 1 20 1 36 LEU O 1 87 VAL N 2.800 2.700 3.000 9.364 8.937 9.874 6.874 5 10 [****+***-*] 1 21 1 37 ILE H 1 61 PRO O 1.900 . 2.000 7.914 7.579 8.239 6.239 9 10 [****-***+*] 1 22 1 37 ILE N 1 61 PRO O 2.800 2.700 3.000 7.146 6.823 7.473 4.473 9 10 [****-***+*] 1 23 1 37 ILE O 1 63 TYR H 1.900 . 2.000 7.947 7.819 8.054 6.054 7 10 [**-***+***] 1 24 1 37 ILE O 1 63 TYR N 2.800 2.700 3.000 6.992 6.858 7.100 4.100 7 10 [**-***+***] 1 25 1 38 ILE H 1 85 LEU O 1.900 . 2.000 9.999 9.721 10.202 8.202 7 10 [******+*-*] 1 26 1 38 ILE N 1 85 LEU O 2.800 2.700 3.000 9.238 8.939 9.494 6.494 5 10 [****+***-*] 1 27 1 39 VAL H 1 63 TYR O 1.900 . 2.000 7.588 7.442 7.700 5.700 5 10 [**-*+*****] 1 28 1 39 VAL N 1 63 TYR O 2.800 2.700 3.000 6.639 6.479 6.759 3.759 5 10 [**-*+*****] 1 29 1 39 VAL O 1 65 PHE H 1.900 . 2.000 7.902 7.774 7.990 5.990 10 10 [****-****+] 1 30 1 39 VAL O 1 65 PHE N 2.800 2.700 3.000 6.986 6.822 7.096 4.096 9 10 [****-***+*] 1 31 1 40 ALA H 1 83 SER O 1.900 . 2.000 8.571 8.255 8.912 6.912 5 10 [****+-****] 1 32 1 40 ALA N 1 83 SER O 2.800 2.700 3.000 7.768 7.450 8.125 5.125 5 10 [****+-****] 1 33 1 50 ASP O 1 54 TYR H 1.900 . 2.000 2.111 1.910 2.622 0.622 7 1 "[ . + 1]" 1 34 1 50 ASP O 1 54 TYR N 2.800 2.700 3.000 3.016 2.847 3.496 0.496 7 0 "[ . 1]" 1 35 1 51 ILE O 1 55 ALA H 1.900 . 2.000 1.996 1.929 2.056 0.056 9 0 "[ . 1]" 1 36 1 51 ILE O 1 55 ALA N 2.800 2.700 3.000 2.962 2.887 3.016 0.016 2 0 "[ . 1]" 1 37 1 52 GLU O 1 56 ARG H 1.900 . 2.000 1.831 1.786 2.000 0.014 10 0 "[ . 1]" 1 38 1 52 GLU O 1 56 ARG N 2.800 2.700 3.000 2.780 2.725 2.937 . 0 0 "[ . 1]" 1 39 1 68 THR O 1 72 LEU H 1.900 . 2.000 6.004 5.515 6.554 4.554 3 10 [**+-******] 1 40 1 68 THR O 1 72 LEU N 2.800 2.700 3.000 6.732 6.134 7.423 4.423 3 10 [**+-******] 1 41 1 69 SER O 1 73 GLY H 1.900 . 2.000 1.986 1.895 2.031 0.031 3 0 "[ . 1]" 1 42 1 69 SER O 1 73 GLY N 2.800 2.700 3.000 2.938 2.837 2.998 . 0 0 "[ . 1]" 1 43 1 70 VAL O 1 74 THR H 1.900 . 2.000 1.881 1.769 2.012 0.031 5 0 "[ . 1]" 1 44 1 70 VAL O 1 74 THR N 2.800 2.700 3.000 2.803 2.681 2.878 0.019 3 0 "[ . 1]" 1 45 1 71 GLU O 1 75 LEU H 1.900 . 2.000 1.991 1.843 2.062 0.062 3 0 "[ . 1]" 1 46 1 71 GLU O 1 75 LEU N 2.800 2.700 3.000 2.949 2.794 3.030 0.030 3 0 "[ . 1]" 1 47 1 72 LEU O 1 76 LEU H 1.900 . 2.000 1.961 1.853 2.029 0.029 9 0 "[ . 1]" 1 48 1 72 LEU O 1 76 LEU N 2.800 2.700 3.000 2.843 2.792 2.898 . 0 0 "[ . 1]" 1 stop_ save_
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