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 |
|
|
608343 |
2nc8   |
26010 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nc8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 3.074
_Stereo_assign_list.Total_e_high_states 50.927
_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 24 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 57 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.167 0 0
1 35 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 38 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 39 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 51 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 51 LYS QG 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0
1 52 ASP QB 51 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.162 0 0
1 55 PRO QB 108 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 57 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QD 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 58 ASP QB 49 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 59 GLY QA 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 61 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 62 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QE 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 69 VAL QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 72 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QD 15 yes 96.7 95.7 16.854 17.612 0.758 6 0 yes 2.595 5 6
1 72 TYR QE 17 yes 96.7 95.5 30.822 32.261 1.439 6 1 yes 3.200 12 15
1 74 SER QB 14 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.114 0 0
1 75 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 77 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 77 TYR QD 116 no 43.3 18.4 0.176 0.957 0.781 1 1 yes 1.692 7 9
1 78 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 79 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 SER QB 44 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 81 GLN QE 5 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.093 0 0
1 84 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.044 0 0
1 87 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.045 0 0
1 89 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 94 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 94 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 97 ASN QB 95 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.081 0 0
1 97 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 VAL QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 106 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LEU QD 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 111 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 112 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 114 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 114 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 116 VAL QG 4 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0
1 118 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QD 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 119 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QG 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 123 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 LEU QD 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 126 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 131 ASP QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 133 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 136 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QD 10 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.112 0 0
1 138 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 VAL QG 80 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.109 0 0
1 146 SER QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 148 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 151 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 ARG QD 26 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.180 0 0
1 151 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 153 GLU QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 153 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 154 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 156 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 157 VAL QG 1 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.099 0 0
1 158 GLN QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0
1 160 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 161 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 161 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 LYS QB 69 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.128 0 0
1 163 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 PRO QD 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0
1 165 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 166 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 167 SER QB 67 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 169 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 170 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 174 ARG QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 175 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 ASP QB 3 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.143 0 0
1 179 ASN QB 60 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.214 0 0
1 179 ASN QD 59 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 181 ARG QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 181 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 181 ARG QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
stop_
save_
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