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 |
|
|
397648 |
1t0y   |
6176 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t0y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.442
_Stereo_assign_list.Total_e_high_states 0.442
_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 5 GLU QG 50 no 0.0 0.0 0.000 0.017 0.017 8 0 no 0.238 0 0
1 6 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 7 TYR QB 40 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.107 0 0
1 8 ASP QB 73 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.138 0 0
1 9 LEU QB 88 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.144 0 0
1 9 LEU QD 39 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.076 0 0
1 10 GLU QB 49 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.079 0 0
1 11 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 38 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.124 0 0
1 14 ASN QD 7 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.080 0 0
1 18 PHE QB 72 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.057 0 0
1 19 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 19 PRO QD 37 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.057 0 0
1 19 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 21 GLU QG 87 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 22 LYS QB 33 no 0.0 0.0 0.000 0.013 0.013 10 0 no 0.199 0 0
1 22 LYS QD 69 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.128 0 0
1 22 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 36 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.303 0 0
1 24 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.050 0 0
1 25 PRO QB 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 25 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 25 PRO QG 57 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.067 0 0
1 27 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 28 MET QB 29 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.141 0 0
1 28 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 29 SER QB 24 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.105 0 0
1 30 LEU QB 56 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.167 0 0
1 30 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.043 0 0
1 31 ASN QD 16 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.079 0 0
1 32 ASP QB 67 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.114 0 0
1 33 LEU QB 66 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.120 0 0
1 33 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.050 0 0
1 34 LYS QE 35 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.261 0 0
1 34 LYS QG 86 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.147 0 0
1 35 LYS QB 55 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.251 0 0
1 35 LYS QD 85 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.191 0 0
1 35 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 LYS QB 48 no 100.0 0.0 0.000 0.035 0.035 8 0 no 0.271 0 0
1 36 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 36 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 36 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QB 65 no 0.0 0.0 0.000 0.019 0.019 6 0 no 0.160 0 0
1 37 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 GLU QB 23 no 100.0 0.0 0.000 0.024 0.024 12 4 no 0.184 0 0
1 38 GLU QG 10 no 95.0 0.0 0.000 0.011 0.011 16 4 no 0.164 0 0
1 39 LEU QB 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 39 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 46 ASP QB 62 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.221 0 0
1 47 SER QB 14 no 0.0 0.0 0.000 0.025 0.025 14 4 no 0.162 0 0
1 48 MET QB 5 no 0.0 0.0 0.000 0.002 0.002 20 8 no 0.081 0 0
1 48 MET QG 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.078 0 0
1 49 ARG QB 41 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.084 0 0
1 49 ARG QD 27 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.158 0 0
1 49 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QB 4 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 51 GLN QE 58 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.102 0 0
1 51 GLN QG 54 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.100 0 0
1 52 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 52 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 ASP QB 45 no 100.0 0.0 0.000 0.034 0.034 8 0 no 0.273 0 0
1 56 ASP QB 70 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.064 0 0
1 57 ASP QB 80 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.196 0 0
1 58 GLN QB 79 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.239 0 0
1 58 GLN QE 91 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.055 0 0
1 58 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 59 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 28 16 no 0.102 0 0
1 60 LYS QB 26 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.090 0 0
1 60 LYS QE 53 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.086 0 0
1 60 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 61 GLY QA 34 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.066 0 0
1 62 GLU QG 44 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.269 0 0
1 63 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 63 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASP QB 21 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.198 0 0
1 66 GLY QA 2 no 100.0 0.0 0.000 0.012 0.012 24 16 no 0.204 0 0
1 68 LYS QB 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 68 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 69 SER QB 51 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.161 0 0
1 70 LEU QB 8 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.095 0 0
1 70 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 71 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ASP QB 43 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.139 0 0
1 73 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 73 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 74 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 76 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 76 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 75 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.164 0 0
1 78 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.065 0 0
1 80 ARG QD 74 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.175 0 0
1 80 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 HIS QB 9 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.010 0 0
1 84 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.000 0 0
1 85 ASP QB 19 no 100.0 0.0 0.000 0.018 0.018 12 4 no 0.236 0 0
1 86 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 24 20 no 0.101 0 0
1 90 ASN QD 17 no 100.0 0.0 0.000 0.008 0.008 14 8 no 0.223 0 0
1 92 ASP QB 94 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.195 0 0
stop_
save_
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