NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627654 |
5vto   |
30295 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vto
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 15
_Stereo_assign_list.Total_e_low_states 0.723
_Stereo_assign_list.Total_e_high_states 360.332
_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 4 VAL QG 40 no 100.0 100.0 11.214 11.218 0.004 18 4 no 0.152 0 0
1 7 VAL QG 6 no 100.0 100.0 6.367 6.368 0.001 33 14 no 0.073 0 0
1 9 LEU QD 42 no 93.3 99.4 0.167 0.168 0.001 18 5 no 0.071 0 0
1 16 LEU QD 34 no 100.0 99.9 19.115 19.144 0.029 19 2 no 0.237 0 0
1 17 VAL QG 24 no 100.0 99.5 4.023 4.045 0.022 23 2 no 0.202 0 0
1 30 LEU QD 54 no 100.0 99.8 11.544 11.561 0.018 5 0 no 0.233 0 0
1 33 LEU QD 52 no 100.0 99.9 3.319 3.321 0.003 7 0 no 0.124 0 0
1 35 LEU QD 18 no 100.0 99.8 4.067 4.076 0.008 25 4 no 0.120 0 0
1 44 LEU QD 12 no 100.0 99.8 15.048 15.077 0.030 30 6 no 0.175 0 0
1 46 VAL QG 17 no 100.0 99.9 7.052 7.060 0.007 25 4 no 0.139 0 0
1 59 VAL QG 36 no 100.0 98.4 2.993 3.042 0.049 18 0 no 0.204 0 0
1 60 LEU QD 28 no 100.0 99.7 4.253 4.264 0.011 22 0 no 0.141 0 0
1 68 LEU QD 64 no 80.0 100.0 1.688 1.689 0.001 2 0 no 0.081 0 0
1 71 LEU QD 58 no 86.7 100.0 0.834 0.835 0.000 3 0 no 0.031 0 0
1 78 VAL QG 30 no 100.0 100.0 7.618 7.619 0.000 22 6 no 0.047 0 0
1 80 VAL QG 60 no 6.7 93.5 0.003 0.003 0.000 3 3 no 0.047 0 0
1 93 VAL QG 32 no 100.0 99.8 6.059 6.070 0.011 22 7 no 0.169 0 0
1 105 ILE QG 68 no 100.0 99.0 0.778 0.786 0.008 1 0 no 0.163 0 0
1 106 VAL QG 44 no 100.0 100.0 5.877 5.877 0.001 16 2 no 0.047 0 0
1 107 LEU QB 67 no 100.0 99.9 0.962 0.964 0.001 1 0 no 0.092 0 0
1 107 LEU QD 26 no 100.0 99.9 1.101 1.102 0.001 23 9 no 0.090 0 0
1 108 LEU QD 8 no 100.0 100.0 13.008 13.013 0.006 32 8 no 0.118 0 0
1 109 LEU QD 2 no 100.0 99.4 8.114 8.162 0.048 40 7 no 0.353 0 0
1 117 TYR QB 63 no 100.0 99.8 2.873 2.878 0.006 2 0 no 0.141 0 0
1 120 LEU QD 39 no 100.0 98.6 0.927 0.940 0.013 18 4 no 0.147 0 0
1 121 VAL QG 20 no 100.0 100.0 6.341 6.343 0.002 25 8 no 0.099 0 0
1 124 LEU QD 10 no 93.3 99.5 3.150 3.165 0.015 31 10 no 0.198 0 0
1 127 VAL QG 22 no 100.0 99.8 4.720 4.732 0.012 24 6 no 0.159 0 0
1 130 VAL QG 4 no 100.0 99.9 10.353 10.359 0.007 34 7 no 0.116 0 0
1 133 VAL QG 14 no 100.0 99.8 9.845 9.869 0.024 26 4 no 0.162 0 0
1 140 LEU QD 50 no 93.3 100.0 0.677 0.677 0.000 8 0 no 0.025 0 0
1 152 VAL QG 48 no 100.0 100.0 1.751 1.751 0.000 12 1 no 0.045 0 0
1 153 VAL QG 56 no 93.3 100.0 0.688 0.688 0.000 4 1 no 0.000 0 0
1 156 VAL QG 46 no 100.0 99.4 3.472 3.493 0.021 12 0 no 0.191 0 0
2 4 VAL QG 38 no 100.0 100.0 11.168 11.171 0.004 18 4 no 0.118 0 0
2 7 VAL QG 5 no 100.0 100.0 6.332 6.333 0.001 33 14 no 0.072 0 0
2 9 LEU QD 41 no 93.3 99.3 0.166 0.167 0.001 18 5 no 0.072 0 0
2 16 LEU QD 33 no 100.0 99.9 18.976 19.004 0.028 19 2 no 0.246 0 0
2 17 VAL QG 23 no 100.0 99.4 4.017 4.042 0.025 23 2 no 0.228 0 0
2 30 LEU QD 53 no 100.0 99.9 11.494 11.509 0.016 5 0 no 0.213 0 0
2 33 LEU QD 51 no 100.0 99.9 3.236 3.240 0.004 7 0 no 0.172 0 0
2 35 LEU QD 16 no 100.0 99.8 4.156 4.165 0.009 25 4 no 0.132 0 0
2 44 LEU QD 11 no 100.0 99.8 15.071 15.100 0.029 30 6 no 0.170 0 0
2 46 VAL QG 15 no 100.0 99.9 7.032 7.039 0.007 25 4 no 0.152 0 0
2 59 VAL QG 35 no 100.0 98.2 3.015 3.070 0.055 18 0 no 0.239 0 0
2 60 LEU QD 27 no 100.0 99.7 4.250 4.262 0.011 22 0 no 0.154 0 0
2 68 LEU QD 62 no 80.0 99.9 1.683 1.684 0.001 2 0 no 0.092 0 0
2 71 LEU QD 57 no 86.7 100.0 0.802 0.802 0.000 3 0 no 0.002 0 0
2 78 VAL QG 29 no 100.0 100.0 7.683 7.683 0.000 22 6 no 0.056 0 0
2 80 VAL QG 59 no 6.7 90.2 0.002 0.003 0.000 3 3 no 0.056 0 0
2 93 VAL QG 31 no 100.0 99.9 6.078 6.087 0.009 22 7 no 0.162 0 0
2 105 ILE QG 66 no 100.0 99.1 0.758 0.765 0.007 1 0 no 0.145 0 0
2 106 VAL QG 43 no 100.0 100.0 5.925 5.926 0.001 16 2 no 0.053 0 0
2 107 LEU QB 65 no 100.0 99.8 0.965 0.966 0.001 1 0 no 0.082 0 0
2 107 LEU QD 25 no 100.0 99.9 1.104 1.105 0.001 23 9 no 0.062 0 0
2 108 LEU QD 7 no 100.0 100.0 12.865 12.871 0.006 32 8 no 0.113 0 0
2 109 LEU QD 1 no 100.0 99.4 8.091 8.140 0.049 40 7 no 0.334 0 0
2 117 TYR QB 61 no 100.0 99.8 2.864 2.870 0.006 2 0 no 0.142 0 0
2 120 LEU QD 37 no 100.0 98.4 0.863 0.876 0.014 18 4 no 0.157 0 0
2 121 VAL QG 19 no 100.0 100.0 6.353 6.355 0.002 25 8 no 0.106 0 0
2 124 LEU QD 9 no 93.3 99.5 3.130 3.145 0.015 31 10 no 0.209 0 0
2 127 VAL QG 21 no 100.0 99.7 4.835 4.847 0.012 24 6 no 0.181 0 0
2 130 VAL QG 3 no 100.0 99.9 10.346 10.351 0.006 34 7 no 0.105 0 0
2 133 VAL QG 13 no 100.0 99.8 9.759 9.782 0.022 26 4 no 0.141 0 0
2 140 LEU QD 49 no 93.3 100.0 0.663 0.663 0.000 8 0 no 0.034 0 0
2 152 VAL QG 47 no 100.0 100.0 1.771 1.772 0.000 12 1 no 0.042 0 0
2 153 VAL QG 55 no 93.3 100.0 0.703 0.703 0.000 4 1 no 0.000 0 0
2 156 VAL QG 45 no 100.0 99.3 3.452 3.476 0.024 12 0 no 0.202 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 12:03:02 AM GMT (wattos1)