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 |
|
|
602901 |
2n8x   |
25869 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8x
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 0.751
_Stereo_assign_list.Total_e_high_states 33.554
_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 PHE QB 85 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.227 0 0
1 6 GLN QB 44 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 8 ARG QB 43 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.161 0 0
1 10 LEU QD 22 no 100.0 0.0 0.000 0.036 0.036 8 0 no 0.354 0 0
1 12 ASP QB 42 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.136 0 0
1 14 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PHE QB 21 no 100.0 0.0 0.000 0.018 0.018 8 0 no 0.315 0 0
1 17 LEU QD 10 no 100.0 0.0 0.000 0.017 0.017 12 0 no 0.192 0 0
1 18 LYS QG 59 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.259 0 0
1 19 GLU QB 9 no 100.0 100.0 3.102 3.103 0.001 12 0 no 0.067 0 0
1 20 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 41 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.195 0 0
1 35 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 23 no 100.0 99.2 0.638 0.643 0.005 7 0 no 0.233 0 0
1 39 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASN QD 13 no 100.0 92.3 2.215 2.401 0.186 11 0 no 0.545 0 4
1 42 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 44 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LYS QG 1 no 100.0 99.3 3.776 3.805 0.028 21 0 no 0.232 0 0
1 46 VAL QG 78 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.152 0 0
1 49 ASN QB 39 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.186 0 0
1 51 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 12 no 100.0 94.5 0.685 0.725 0.040 11 0 no 0.330 0 0
1 63 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 TYR QB 54 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.215 0 0
1 71 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 78 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 85 TYR QB 15 no 95.0 100.0 0.066 0.066 0.000 10 0 no 0.000 0 0
1 87 ILE QG 7 no 100.0 96.4 0.637 0.661 0.024 14 2 no 0.216 0 0
1 88 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 ASN QB 6 no 100.0 99.9 1.013 1.014 0.001 16 4 no 0.113 0 0
1 91 ASN QD 16 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.263 0 0
1 93 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 93 LEU QD 35 no 0.0 0.0 0.000 0.046 0.046 6 0 no 0.262 0 0
1 94 VAL QG 34 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.174 0 0
1 95 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 LEU QD 11 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.260 0 0
1 96 MET QB 51 no 100.0 99.0 0.848 0.856 0.008 4 0 no 0.162 0 0
1 96 MET QG 5 no 100.0 98.8 2.951 2.986 0.035 16 2 no 0.356 0 0
1 99 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 GLN QB 32 no 100.0 100.0 1.507 1.507 0.000 6 0 no 0.000 0 0
1 103 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 105 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 106 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASN QD 31 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.303 0 0
1 112 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 112 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 114 ILE QG 19 no 100.0 98.2 0.742 0.755 0.013 8 0 no 0.255 0 0
1 123 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LEU QD 18 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.375 0 0
1 126 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 135 LEU QD 4 no 100.0 0.0 0.000 0.005 0.005 16 0 no 0.161 0 0
1 137 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 139 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 GLN QE 28 no 100.0 98.7 2.269 2.299 0.030 6 0 no 0.381 0 0
1 144 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 144 PRO QG 45 no 100.0 100.0 2.417 2.417 0.001 5 0 no 0.056 0 0
1 147 LEU QD 3 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.091 0 0
1 148 ASP QB 27 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.209 0 0
1 149 GLU QB 47 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.061 0 0
1 149 GLU QG 14 no 100.0 99.8 0.834 0.835 0.001 10 0 no 0.076 0 0
1 151 GLN QE 26 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.136 0 0
1 151 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 GLU QB 17 no 100.0 100.0 2.107 2.108 0.001 8 0 no 0.056 0 0
1 155 GLU QG 25 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.176 0 0
1 159 LYS QG 8 no 100.0 99.7 5.137 5.150 0.013 14 4 no 0.191 0 0
1 161 GLU QG 24 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.166 0 0
1 163 GLU QG 2 no 100.0 95.3 1.859 1.951 0.092 20 4 no 0.470 0 0
1 165 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 166 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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