NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622707 |
6b3n   |
30348 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6b3n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.215
_Stereo_assign_list.Total_e_high_states 31.294
_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 23 PRO QB 41 no 100.0 99.2 0.826 0.832 0.006 8 0 no 0.196 0 0
1 24 VAL QG 11 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.147 0 0
1 25 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 26 LEU QD 20 no 0.0 0.0 0.000 0.004 0.004 14 6 no 0.191 0 0
1 28 PRO QB 64 no 100.0 99.4 0.860 0.866 0.006 5 2 no 0.257 0 0
1 28 PRO QD 40 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.161 0 0
1 29 TYR QB 28 no 25.0 99.9 0.103 0.103 0.000 12 3 no 0.039 0 0
1 30 ILE QG 23 no 100.0 100.0 1.092 1.093 0.000 12 0 no 0.048 0 0
1 31 LEU QB 2 no 100.0 99.6 2.166 2.174 0.008 20 9 no 0.166 0 0
1 31 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.107 0 0
1 32 PRO QD 22 no 100.0 99.6 1.511 1.518 0.007 13 6 no 0.198 0 0
1 32 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLY QA 45 no 95.0 98.8 0.561 0.567 0.007 8 3 no 0.198 0 0
1 34 VAL QG 16 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.156 0 0
1 36 PHE QB 42 no 100.0 99.8 1.215 1.217 0.002 8 1 no 0.152 0 0
1 37 LEU QB 18 no 100.0 99.9 1.692 1.693 0.002 14 5 no 0.105 0 0
1 37 LEU QD 1 no 0.0 0.0 0.000 0.004 0.004 22 6 no 0.176 0 0
1 38 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ILE QG 14 no 100.0 98.0 1.193 1.217 0.024 14 2 no 0.202 0 0
1 41 PRO QB 80 no 100.0 100.0 1.079 1.079 0.000 3 0 no 0.000 0 0
1 41 PRO QD 48 no 100.0 99.9 0.942 0.942 0.001 7 0 no 0.081 0 0
1 41 PRO QG 32 no 100.0 99.8 2.612 2.618 0.006 11 1 no 0.257 0 0
1 43 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.041 0 0
1 46 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 48 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QB 56 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.234 0 0
1 51 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 51 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 53 ILE QG 38 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.161 0 0
1 54 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 54 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 56 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ILE QG 4 no 90.0 99.8 0.529 0.529 0.001 18 4 no 0.132 0 0
1 60 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 21 no 100.0 99.6 3.737 3.750 0.013 13 2 no 0.296 0 0
1 61 LEU QB 17 no 100.0 99.6 0.725 0.728 0.003 14 5 no 0.119 0 0
1 61 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 62 GLY QA 24 no 95.0 99.9 0.664 0.665 0.001 12 1 no 0.110 0 0
1 63 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 3 no 100.0 91.8 0.127 0.138 0.011 19 5 no 0.134 0 0
1 64 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.085 0 0
1 65 MET QB 44 no 85.0 100.0 0.915 0.916 0.000 8 2 no 0.054 0 0
1 65 MET QG 60 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.109 0 0
1 66 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ILE QG 6 no 100.0 100.0 3.430 3.430 0.000 17 0 no 0.033 0 0
1 69 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 69 ARG QG 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.191 0 0
1 70 PRO QD 27 no 100.0 99.6 1.851 1.859 0.008 12 2 no 0.176 0 0
1 70 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 76 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 78 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 78 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 13 no 90.0 100.0 0.721 0.721 0.000 14 2 no 0.030 0 0
1 81 LEU QB 26 no 95.0 85.4 0.129 0.150 0.022 12 2 no 0.214 0 0
1 81 LEU QD 10 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.257 0 0
1 82 ASN QB 47 no 100.0 0.0 0.000 0.004 0.004 8 6 no 0.257 0 0
1 83 GLN QB 59 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.126 0 0
1 83 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 84 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 5 no 90.0 98.8 0.865 0.876 0.011 18 6 no 0.194 0 0
1 86 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.043 0 0
1 87 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
1 93 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 95 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QD 34 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.239 0 0
1 96 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 TYR QB 7 no 100.0 100.0 0.722 0.722 0.000 17 3 no 0.032 0 0
1 98 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 99 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QG 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.115 0 0
1 101 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 12 no 100.0 99.3 0.813 0.819 0.005 14 2 no 0.138 0 0
1 105 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.069 0 0
1 108 GLY QA 83 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.352 0 0
1 110 LEU QD 33 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.348 0 0
1 113 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 114 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 VAL QG 36 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.124 0 0
1 117 VAL QG 30 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.200 0 0
1 118 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 118 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.056 0 0
1 120 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 121 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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