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 |
|
|
579420 |
2mkk   |
19778 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mkk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 10
_Stereo_assign_list.Total_e_low_states 0.060
_Stereo_assign_list.Total_e_high_states 7.795
_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 GLY QA 92 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 6 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 6 GLN QE 84 no 100.0 100.0 0.079 0.079 0.000 3 0 no 0.000 0 0
1 7 LEU QD 22 no 100.0 0.0 0.000 0.004 0.004 15 0 no 0.171 0 0
1 9 PRO QB 71 no 60.0 100.0 0.035 0.035 0.000 5 2 no 0.000 0 0
1 11 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 ASN QD 70 no 40.0 100.0 0.412 0.412 0.000 5 2 no 0.000 0 0
1 16 ILE QG 59 no 20.0 100.0 0.116 0.116 0.000 6 0 no 0.000 0 0
1 21 VAL QG 19 no 30.0 100.0 0.171 0.171 0.000 16 6 no 0.000 0 0
1 23 LEU QB 72 no 30.0 100.0 0.002 0.002 0.000 5 3 no 0.000 0 0
1 23 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 26 VAL QG 11 no 50.0 100.0 0.109 0.109 0.000 19 6 no 0.000 0 0
1 35 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 5 no 0.000 0 0
1 36 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 37 ASN QB 52 no 10.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 37 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
1 44 SER QB 31 no 30.0 100.0 0.013 0.013 0.000 13 7 no 0.000 0 0
1 45 LEU QD 2 no 10.0 100.0 0.001 0.001 0.000 28 7 no 0.000 0 0
1 47 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 67 LEU QD 8 no 10.0 100.0 0.000 0.000 0.000 23 11 no 0.000 0 0
1 68 VAL QG 34 no 10.0 61.9 0.008 0.012 0.005 11 0 no 0.190 0 0
1 70 GLU QB 55 no 30.0 100.0 0.321 0.321 0.000 7 4 no 0.000 0 0
1 70 GLU QG 30 no 30.0 100.0 0.057 0.057 0.000 13 5 no 0.000 0 0
1 71 LEU QB 33 no 70.0 100.0 0.266 0.266 0.000 12 5 no 0.000 0 0
1 71 LEU QD 7 no 50.0 99.8 0.372 0.373 0.001 23 8 no 0.088 0 0
1 72 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 73 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 74 SER QB 50 no 90.0 100.0 0.702 0.702 0.000 8 6 no 0.000 0 0
1 75 VAL QG 1 no 10.0 100.0 0.000 0.000 0.000 30 8 no 0.000 0 0
1 77 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 78 LEU QD 6 no 30.0 70.7 0.031 0.044 0.013 23 3 no 0.285 0 0
1 79 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.000 0 0
1 80 GLN QG 63 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 86 PRO QD 67 no 70.0 100.0 0.013 0.013 0.000 5 1 no 0.000 0 0
1 86 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 87 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 LEU QD 44 no 70.0 100.0 0.513 0.513 0.000 9 6 no 0.000 0 0
1 88 SER QB 38 no 100.0 100.0 0.864 0.864 0.000 11 2 no 0.000 0 0
1 90 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 92 LEU QB 48 no 40.0 100.0 0.013 0.013 0.000 8 2 no 0.000 0 0
1 92 LEU QD 66 no 10.0 89.4 0.003 0.003 0.000 5 1 no 0.055 0 0
1 98 LYS QB 62 no 90.0 100.0 0.364 0.364 0.000 5 0 no 0.000 0 0
1 100 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLU QG 51 no 100.0 100.0 0.263 0.263 0.000 7 0 no 0.000 0 0
1 109 VAL QG 41 no 10.0 100.0 0.066 0.066 0.000 10 3 no 0.000 0 0
1 111 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 115 VAL QG 32 no 30.0 100.0 0.027 0.027 0.000 12 2 no 0.000 0 0
1 116 LEU QB 57 no 10.0 100.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 116 LEU QD 40 no 30.0 89.7 0.028 0.031 0.003 11 3 no 0.180 0 0
1 122 VAL QG 4 no 10.0 0.2 0.000 0.031 0.031 24 0 no 0.228 0 0
1 123 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 123 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 129 LEU QD 10 no 20.0 100.0 0.014 0.014 0.000 20 3 no 0.000 0 0
1 130 ASP QB 61 no 90.0 100.0 0.378 0.378 0.000 5 0 no 0.000 0 0
1 131 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 137 VAL QG 39 no 100.0 100.0 0.395 0.395 0.000 11 3 no 0.000 0 0
1 140 LEU QD 82 no 20.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 143 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 143 MET QG 46 no 10.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 144 LEU QD 28 no 70.0 99.2 0.336 0.339 0.003 13 0 no 0.167 0 0
1 149 LEU QD 27 no 20.0 100.0 0.024 0.024 0.000 13 0 no 0.000 0 0
1 153 LEU QD 29 no 10.0 100.0 0.002 0.002 0.000 13 1 no 0.000 0 0
1 155 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 156 LEU QD 12 no 50.0 100.0 0.128 0.128 0.000 18 1 no 0.000 0 0
1 160 VAL QG 15 no 10.0 100.0 0.000 0.000 0.000 17 1 no 0.000 0 0
1 161 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 27 7 no 0.000 0 0
1 178 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 178 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 VAL QG 23 no 60.0 100.0 0.240 0.240 0.000 15 2 no 0.000 0 0
1 182 ASN QD 43 no 20.0 100.0 0.020 0.020 0.000 9 4 no 0.000 0 0
1 188 LEU QB 49 no 40.0 100.0 0.008 0.008 0.000 8 4 no 0.000 0 0
1 188 LEU QD 9 no 10.0 100.0 0.012 0.012 0.000 21 6 no 0.000 0 0
1 189 LYS QB 36 no 50.0 100.0 0.004 0.004 0.000 11 1 no 0.000 0 0
1 191 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 192 SER QB 13 no 10.0 100.0 0.119 0.119 0.000 18 3 no 0.000 0 0
1 196 VAL QG 35 no 20.0 100.0 0.003 0.003 0.000 11 1 no 0.000 0 0
1 197 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 199 LYS QB 21 no 90.0 100.0 0.257 0.257 0.000 15 0 no 0.000 0 0
1 199 LYS QD 73 no 80.0 100.0 0.791 0.791 0.000 4 0 no 0.000 0 0
1 207 VAL QG 26 no 60.0 100.0 0.090 0.090 0.000 13 0 no 0.000 0 0
1 208 GLN QE 89 no 50.0 100.0 0.049 0.049 0.000 1 0 no 0.000 0 0
1 210 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 U Q5' 20 no 20.0 96.8 0.013 0.014 0.000 15 0 no 0.046 0 0
2 2 U Q5' 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 A Q5' 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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