NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641214 |
6kox   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kox
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 1.228
_Stereo_assign_list.Total_e_high_states 115.711
_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 1 MET QB 84 no 95.0 74.1 0.000 0.000 0.000 1 0 no 0.054 0 0
1 2 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 ILE QG 83 no 20.0 70.8 0.008 0.011 0.003 1 0 no 0.134 0 0
1 4 PHE QB 17 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 4 PHE QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 VAL QG 11 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.053 0 0
1 6 LYS QB 43 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.039 0 0
1 6 LYS QG 81 no 90.0 89.0 0.026 0.029 0.003 1 0 no 0.089 0 0
1 8 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 ILE QG 58 no 15.0 46.7 0.004 0.008 0.004 2 0 no 0.188 0 0
1 15 LEU QD 26 no 100.0 99.5 1.916 1.926 0.010 5 1 no 0.200 0 0
1 16 GLU QB 34 no 65.0 99.2 0.007 0.007 0.000 4 0 no 0.034 0 0
1 17 VAL QG 25 no 100.0 99.7 6.249 6.266 0.017 5 0 no 0.190 0 0
1 18 GLU QB 15 no 100.0 100.0 0.191 0.191 0.000 7 0 no 0.000 0 0
1 19 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PRO QG 57 no 100.0 96.9 2.186 2.255 0.069 2 0 no 0.742 0 1
1 20 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 9 no 100.0 96.9 1.498 1.545 0.047 9 2 no 0.281 0 0
1 23 ILE QG 21 no 65.0 46.7 0.030 0.064 0.034 6 3 no 0.285 0 0
1 24 GLU QB 77 no 40.0 23.6 0.004 0.019 0.014 1 0 no 0.236 0 0
1 25 ASN QB 4 no 100.0 85.0 0.052 0.061 0.009 11 0 no 0.129 0 0
1 26 VAL QG 5 no 100.0 98.8 4.119 4.167 0.048 11 2 no 0.281 0 0
1 27 LYS QB 24 no 90.0 100.0 0.127 0.127 0.000 5 0 no 0.000 0 0
1 29 LYS QB 18 no 100.0 96.1 0.120 0.124 0.005 6 1 no 0.077 0 0
1 29 LYS QD 76 no 100.0 98.9 0.373 0.377 0.004 1 0 no 0.117 0 0
1 29 LYS QG 55 no 10.0 57.1 0.002 0.003 0.001 2 0 no 0.172 0 0
1 31 GLN QB 10 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.081 0 0
1 31 GLN QG 54 no 100.0 99.3 0.234 0.236 0.002 2 0 no 0.147 0 0
1 33 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 LYS QG 53 no 60.0 91.1 0.038 0.042 0.004 2 0 no 0.191 0 0
1 34 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLY QA 14 no 100.0 96.7 0.196 0.203 0.007 7 0 no 0.124 0 0
1 36 ILE QG 74 no 25.0 98.3 0.019 0.020 0.000 1 0 no 0.058 0 0
1 38 PRO QG 52 no 70.0 69.8 0.254 0.363 0.110 2 0 no 0.276 0 0
1 39 ASP QB 73 no 65.0 9.3 0.001 0.006 0.005 1 0 no 0.118 0 0
1 40 GLN QB 33 no 75.0 72.6 0.009 0.012 0.003 4 0 no 0.216 0 0
1 40 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLN QB 71 no 95.0 76.9 0.002 0.002 0.001 1 0 no 0.121 0 0
1 41 GLN QG 70 no 5.0 79.0 0.001 0.002 0.000 1 0 no 0.089 0 0
1 42 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QD 59 no 40.0 20.5 0.020 0.096 0.077 2 1 no 0.493 0 0
1 42 ARG QG 45 no 90.0 95.0 0.410 0.432 0.022 3 1 no 0.482 0 0
1 43 LEU QB 12 no 100.0 100.0 0.093 0.093 0.000 8 2 no 0.000 0 0
1 43 LEU QD 8 no 100.0 99.9 10.981 10.993 0.012 9 2 no 0.257 0 0
1 44 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 PHE QB 2 no 95.0 87.3 0.003 0.003 0.000 14 8 no 0.159 0 0
1 45 PHE QD 39 no 100.0 100.0 1.447 1.448 0.000 4 3 no 0.068 0 0
1 45 PHE QE 50 no 35.0 100.0 0.166 0.166 0.000 2 0 no 0.000 0 0
1 47 GLY QA 32 no 85.0 100.0 0.307 0.307 0.000 4 0 no 0.000 0 0
1 48 LYS QB 38 no 95.0 71.4 0.079 0.110 0.032 4 2 no 0.427 0 0
1 48 LYS QG 49 no 100.0 84.5 1.231 1.456 0.225 2 0 no 0.838 0 3
1 49 GLN QB 31 no 80.0 45.5 0.051 0.111 0.061 4 0 no 0.367 0 0
1 49 GLN QG 48 no 75.0 96.9 0.464 0.479 0.015 2 0 no 0.203 0 0
1 50 LEU QB 3 no 100.0 99.4 0.049 0.050 0.000 12 6 no 0.057 0 0
1 50 LEU QD 1 no 100.0 99.8 2.312 2.315 0.004 27 18 no 0.159 0 0
1 51 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLU QG 68 no 10.0 84.5 0.013 0.015 0.002 1 0 no 0.175 0 0
1 53 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ARG QB 44 no 25.0 99.1 0.122 0.124 0.001 3 1 no 0.121 0 0
1 54 ARG QD 85 no 10.0 94.5 0.095 0.101 0.006 1 1 no 0.236 0 0
1 54 ARG QG 66 no 5.0 35.8 0.001 0.002 0.001 1 0 no 0.149 0 0
1 56 LEU QB 23 no 100.0 99.3 0.458 0.462 0.003 5 0 no 0.201 0 0
1 56 LEU QD 65 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.044 0 0
1 57 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 59 TYR QD 22 no 100.0 99.6 9.478 9.519 0.041 6 5 no 0.268 0 0
1 59 TYR QE 6 no 100.0 99.8 61.968 62.119 0.151 11 10 no 0.427 0 0
1 60 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 ILE QG 20 no 5.0 92.0 0.001 0.001 0.000 6 2 no 0.036 0 0
1 63 LYS QB 29 no 100.0 99.7 0.225 0.225 0.001 4 0 no 0.030 0 0
1 63 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 LEU QB 37 no 100.0 99.8 0.252 0.252 0.000 4 2 no 0.053 0 0
1 67 LEU QD 27 no 5.0 100.0 0.003 0.003 0.000 5 2 no 0.000 0 0
1 68 HIS QB 13 no 100.0 90.0 1.163 1.292 0.130 7 0 no 0.402 0 0
1 69 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 61 no 95.0 99.3 0.002 0.002 0.000 1 0 no 0.166 0 0
1 70 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 19 no 85.0 91.5 0.186 0.203 0.017 6 2 no 0.296 0 0
1 71 LEU QD 16 no 100.0 99.6 5.231 5.252 0.021 7 2 no 0.296 0 0
1 73 LEU QB 60 no 10.0 77.4 0.002 0.003 0.001 1 0 no 0.110 0 0
1 73 LEU QD 46 no 85.0 19.9 0.001 0.004 0.003 2 0 no 0.258 0 0
stop_
save_
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