NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
464663 |
2kjq   |
16336 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.413
_Stereo_assign_list.Total_e_high_states 45.040
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 19 PHE QB 109 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.239 0 0
1 20 LEU QB 129 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.451 0 0
1 20 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 23 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 81 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.289 0 0
1 24 ASN QB 92 no 45.0 86.7 0.004 0.005 0.001 5 1 no 0.083 0 0
1 24 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 80 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.334 0 0
1 27 LEU QB 108 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.169 0 0
1 27 LEU QD 23 no 100.0 100.0 0.699 0.699 0.000 15 3 no 0.054 0 0
1 28 VAL QG 36 no 100.0 100.0 0.207 0.207 0.000 11 0 no 0.000 0 0
1 29 TYR QB 67 no 90.0 99.3 0.021 0.021 0.000 7 1 no 0.044 0 0
1 30 VAL QG 12 no 100.0 100.0 2.837 2.837 0.000 23 5 no 0.032 0 0
1 31 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 35 HIS QB 107 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 36 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.051 0 0
1 37 GLN QB 63 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 37 GLN QE 89 no 0.0 0.0 0.000 0.001 0.001 6 6 no 0.084 0 0
1 37 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 38 PHE QB 66 no 95.0 98.8 0.039 0.039 0.000 7 0 no 0.087 0 0
1 39 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 40 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 41 VAL QG 16 no 100.0 99.5 0.178 0.179 0.001 21 7 no 0.057 0 0
1 42 TRP QB 126 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 52 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LEU QD 5 no 90.0 99.9 1.298 1.299 0.001 33 9 no 0.065 0 0
1 54 GLN QB 125 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.197 0 0
1 54 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 56 TRP QB 45 no 100.0 99.2 0.051 0.051 0.000 10 3 no 0.055 0 0
1 57 VAL QG 4 no 100.0 100.0 2.215 2.216 0.001 35 6 no 0.054 0 0
1 61 LEU QB 77 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.110 0 0
1 61 LEU QD 14 no 100.0 100.0 1.133 1.133 0.000 21 0 no 0.000 0 0
1 62 GLU QG 76 no 100.0 97.2 0.354 0.364 0.010 6 0 no 0.160 0 0
1 65 LYS QB 42 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.080 0 0
1 65 LYS QD 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 65 LYS QE 75 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 65 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 66 ASN QB 17 no 95.0 0.0 0.000 0.021 0.021 20 8 no 0.221 0 0
1 66 ASN QD 22 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.118 0 0
1 69 TYR QB 32 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.069 0 0
1 70 ILE QG 56 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.123 0 0
1 74 SER QB 74 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.208 0 0
1 75 MET QB 28 no 100.0 97.8 0.235 0.240 0.005 13 0 no 0.125 0 0
1 75 MET QG 55 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 76 PRO QB 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 76 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 LEU QD 10 no 100.0 100.0 10.115 10.115 0.000 24 2 no 0.022 0 0
1 79 ASP QB 27 no 95.0 97.5 0.092 0.094 0.002 14 4 no 0.076 0 0
1 82 PHE QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 83 GLU QB 29 no 100.0 97.5 0.290 0.297 0.008 13 6 no 0.118 0 0
1 83 GLU QG 30 no 100.0 98.5 0.382 0.387 0.006 12 2 no 0.083 0 0
1 85 GLU QB 26 no 100.0 0.0 0.000 0.009 0.009 14 4 no 0.221 0 0
1 85 GLU QG 41 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.237 0 0
1 86 TYR QB 35 no 85.0 100.0 0.003 0.003 0.000 11 0 no 0.004 0 0
1 87 LEU QB 44 no 100.0 99.4 0.119 0.119 0.001 10 3 no 0.100 0 0
1 87 LEU QD 9 no 85.0 100.0 0.987 0.987 0.000 24 1 no 0.050 0 0
1 89 VAL QG 18 no 100.0 100.0 1.005 1.005 0.000 18 0 no 0.000 0 0
1 90 ASP QB 64 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.115 0 0
1 91 GLN QB 86 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.182 0 0
1 91 GLN QE 34 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.152 0 0
1 91 GLN QG 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0
1 92 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 93 GLU QG 54 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.111 0 0
1 94 LYS QB 62 no 100.0 0.0 0.000 0.022 0.022 8 4 no 0.248 0 0
1 94 LYS QD 99 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.172 0 0
1 94 LYS QE 61 no 100.0 0.0 0.000 0.014 0.014 8 4 no 0.248 0 0
1 95 LEU QB 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 95 LEU QD 8 no 100.0 100.0 1.333 1.333 0.000 26 2 no 0.034 0 0
1 97 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLU QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 98 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.035 0 0
1 100 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.061 0 0
1 102 LEU QD 2 no 100.0 100.0 0.475 0.475 0.000 37 8 no 0.025 0 0
1 103 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QD 15 no 55.0 100.0 0.597 0.598 0.000 21 5 no 0.063 0 0
1 104 PHE QB 59 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.091 0 0
1 105 SER QB 58 no 100.0 0.0 0.000 0.017 0.017 8 2 no 0.178 0 0
1 106 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 107 PHE QB 57 no 85.0 99.2 0.200 0.202 0.002 8 2 no 0.077 0 0
1 108 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 110 PHE QB 51 no 100.0 99.9 3.824 3.826 0.002 9 2 no 0.084 0 0
1 111 ARG QB 49 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.111 0 0
1 111 ARG QD 25 no 0.0 0.0 0.000 0.014 0.014 14 4 no 0.416 0 0
1 112 ASN QB 52 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.088 0 0
1 112 ASN QD 48 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.077 0 0
1 113 SER QB 85 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.067 0 0
1 115 LYS QB 31 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.217 0 0
1 115 LYS QG 72 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.158 0 0
1 116 GLY QA 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.142 0 0
1 117 PHE QB 40 no 100.0 99.8 0.280 0.281 0.001 10 0 no 0.053 0 0
1 118 LEU QB 39 no 100.0 92.8 0.340 0.367 0.027 10 0 no 0.264 0 0
1 118 LEU QD 1 no 55.0 99.5 0.164 0.165 0.001 39 9 no 0.121 0 0
1 119 LEU QB 65 no 15.0 100.0 0.011 0.011 0.000 7 0 no 0.000 0 0
1 119 LEU QD 3 no 100.0 100.0 1.456 1.456 0.000 37 11 no 0.048 0 0
1 120 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 120 LEU QD 11 no 100.0 100.0 1.236 1.236 0.000 23 5 no 0.046 0 0
1 121 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.027 0 0
1 126 PRO QB 91 no 100.0 98.6 0.297 0.301 0.004 5 1 no 0.142 0 0
1 126 PRO QD 24 no 65.0 98.5 0.069 0.070 0.001 14 4 no 0.100 0 0
1 126 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 127 GLN QG 94 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.305 0 0
1 128 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 129 LEU QB 90 no 100.0 97.0 0.143 0.148 0.004 5 0 no 0.095 0 0
1 129 LEU QD 20 no 100.0 99.9 0.502 0.502 0.000 17 1 no 0.079 0 0
1 130 VAL QG 71 no 100.0 100.0 0.868 0.868 0.000 6 0 no 0.000 0 0
1 131 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ARG QB 70 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.136 0 0
1 132 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QD 6 no 100.0 99.9 2.297 2.299 0.002 31 4 no 0.096 0 0
1 136 ARG QB 69 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.165 0 0
1 136 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 138 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 138 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 138 ARG QG 93 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.193 0 0
1 139 MET QB 38 no 100.0 98.9 0.239 0.242 0.003 10 0 no 0.107 0 0
1 139 MET QG 21 no 95.0 0.0 0.000 0.002 0.002 16 6 no 0.072 0 0
1 141 TYR QB 112 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.115 0 0
1 142 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 143 LEU QB 19 no 95.0 98.9 1.722 1.742 0.020 18 2 no 0.161 0 0
1 143 LEU QD 13 no 100.0 100.0 1.475 1.476 0.000 22 2 no 0.051 0 0
1 144 VAL QG 7 no 100.0 100.0 4.833 4.835 0.002 31 8 no 0.123 0 0
1 145 TYR QB 46 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.061 0 0
1 146 GLU QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.164 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 7:08:39 AM GMT (wattos1)