NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
526565 |
2lmd   |
18112 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 10.7
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.043
_Stereo_assign_list.Total_e_high_states 378.782
_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 17 LEU QD 7 no 100.0 99.6 8.203 8.238 0.035 30 9 no 0.331 0 0
1 22 LEU QD 16 no 100.0 98.3 2.093 2.129 0.036 15 2 no 0.284 0 0
1 27 LEU QD 72 no 80.0 99.9 0.813 0.813 0.001 2 1 no 0.107 0 0
1 31 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 43 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.146 0 0
1 41 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TYR QD 32 yes 100.0 99.9 9.104 9.111 0.006 7 1 no 0.215 0 0
1 43 TYR QE 26 yes 100.0 99.9 22.928 22.943 0.015 9 2 no 0.279 0 0
1 44 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 44 PHE QD 15 yes 100.0 99.9 14.016 14.026 0.009 16 6 no 0.182 0 0
1 44 PHE QE 22 yes 100.0 99.9 8.587 8.597 0.010 11 5 no 0.235 0 0
1 45 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 1 no 100.0 90.8 9.896 10.900 1.005 55 20 no 0.236 0 0
1 48 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PHE QD 29 no 100.0 100.0 9.222 9.223 0.001 8 2 no 0.131 0 0
1 49 PHE QE 23 no 100.0 100.0 20.882 20.890 0.008 11 6 no 0.217 0 0
1 57 LEU QB 57 no 100.0 100.0 0.186 0.186 0.000 3 0 no 0.000 0 0
1 57 LEU QD 5 no 100.0 70.5 12.049 17.093 5.045 38 20 no 0.199 0 0
1 58 ILE QG 38 no 100.0 98.6 0.566 0.574 0.008 6 2 no 0.199 0 0
1 75 TYR QD 19 no 100.0 100.0 25.337 25.338 0.001 14 6 no 0.073 0 0
1 75 TYR QE 21 no 100.0 100.0 28.295 28.299 0.003 11 5 no 0.172 0 0
1 81 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASP QB 45 no 65.0 100.0 0.125 0.126 0.000 5 1 no 0.029 0 0
1 83 GLY QA 75 no 100.0 100.0 0.294 0.294 0.000 1 0 no 0.000 0 0
1 84 VAL QG 6 no 100.0 100.0 17.930 17.935 0.004 30 8 no 0.164 0 0
1 88 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 LEU QB 37 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.110 0 0
1 90 LEU QD 2 no 100.0 99.7 11.588 11.624 0.036 45 13 no 0.378 0 0
1 91 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 95 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QD 11 no 100.0 75.4 9.229 12.246 3.017 25 13 yes 3.297 10 10
1 99 TYR QD 20 no 100.0 99.8 12.668 12.695 0.026 11 5 no 0.385 0 0
1 99 TYR QE 54 no 100.0 99.9 2.059 2.062 0.003 4 2 no 0.138 0 0
1 102 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 LEU QD 10 no 100.0 51.3 5.603 10.917 5.315 26 14 yes 2.818 29 37
1 106 TYR QD 36 no 50.0 20.8 1.167 5.614 4.447 6 2 yes 1.947 20 33
1 106 TYR QE 39 no 50.0 5.9 0.495 8.378 7.883 6 3 yes 2.499 28 43
1 110 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 VAL QG 14 no 75.0 97.4 1.155 1.186 0.031 18 6 no 0.327 0 0
1 115 PRO QB 50 no 70.0 99.9 0.324 0.324 0.000 4 0 no 0.060 0 0
1 119 LEU QB 46 no 100.0 99.5 1.231 1.237 0.006 5 2 no 0.215 0 0
1 119 LEU QD 4 no 100.0 99.8 10.954 10.974 0.020 38 11 no 0.259 0 0
1 121 VAL QG 13 no 100.0 99.6 6.254 6.280 0.027 20 4 no 0.249 0 0
1 126 LEU QD 3 no 100.0 92.0 21.372 23.240 1.868 41 13 no 0.744 0 1
1 129 PHE QD 28 yes 85.0 89.5 15.382 17.194 1.812 8 0 yes 2.407 12 12
1 129 PHE QE 35 yes 85.0 85.2 8.148 9.565 1.418 6 1 yes 3.086 6 10
1 130 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 VAL QG 24 no 95.0 99.1 7.149 7.215 0.066 9 0 no 0.664 0 1
1 141 PRO QB 56 no 80.0 99.2 0.261 0.264 0.002 3 0 no 0.187 0 0
1 142 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 TYR QD 31 yes 100.0 100.0 13.683 13.683 0.001 7 0 no 0.084 0 0
1 148 TYR QE 44 yes 100.0 100.0 5.046 5.046 0.000 5 0 no 0.028 0 0
1 150 VAL QG 27 no 100.0 96.2 2.873 2.986 0.113 9 3 no 0.515 0 1
1 154 LEU QD 9 no 100.0 99.9 4.867 4.874 0.007 27 7 no 0.203 0 0
1 156 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 VAL QG 12 no 60.0 10.2 0.290 2.853 2.563 24 5 no 0.226 0 0
1 159 PRO QB 73 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.164 0 0
1 160 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 ILE QG 25 no 100.0 98.1 1.188 1.211 0.023 9 1 no 0.237 0 0
1 166 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 168 LEU QB 30 no 100.0 99.2 0.291 0.294 0.002 8 5 no 0.160 0 0
1 168 LEU QD 8 no 100.0 98.7 8.746 8.865 0.119 29 10 no 0.427 0 0
1 169 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 LEU QD 17 no 100.0 94.3 0.467 0.495 0.028 15 6 no 0.249 0 0
1 172 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 172 LEU QD 18 no 100.0 97.9 0.723 0.739 0.016 15 8 no 0.246 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 20, 2024 2:00:59 AM GMT (wattos1)