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 |
|
|
445045 |
2kiv   |
16297 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kiv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.079
_Stereo_assign_list.Total_e_high_states 185.203
_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 14 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 GLN QB 28 no 20.0 83.6 0.006 0.007 0.001 5 4 no 0.149 0 0
1 15 GLN QG 46 no 60.0 99.9 0.273 0.273 0.000 3 2 no 0.045 0 0
1 17 VAL QG 5 no 100.0 100.0 8.553 8.555 0.002 17 4 no 0.140 0 0
1 18 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 TRP QB 27 no 100.0 100.0 1.774 1.775 0.000 5 4 no 0.055 0 0
1 21 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LEU QD 18 no 100.0 100.0 1.471 1.471 0.000 8 2 no 0.034 0 0
1 22 GLU QB 86 no 80.0 99.7 0.027 0.027 0.000 1 0 no 0.041 0 0
1 24 ILE QG 26 no 100.0 100.0 0.926 0.926 0.000 5 0 no 0.035 0 0
1 28 GLN QB 56 no 80.0 99.6 0.142 0.143 0.001 2 0 no 0.097 0 0
1 29 TYR QB 45 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.137 0 0
1 32 HIS QB 58 no 10.0 91.9 0.002 0.003 0.000 2 1 no 0.058 0 0
1 33 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 LEU QD 7 no 100.0 100.0 18.942 18.944 0.002 14 4 no 0.066 0 0
1 34 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ASN QB 34 no 85.0 100.0 0.469 0.469 0.000 4 0 no 0.013 0 0
1 36 ASN QD 44 no 15.0 98.5 0.005 0.005 0.000 3 2 no 0.028 0 0
1 37 GLY QA 37 no 100.0 73.0 0.002 0.003 0.001 4 2 no 0.100 0 0
1 38 PHE QB 23 no 100.0 99.8 1.391 1.393 0.003 6 1 no 0.107 0 0
1 39 ASP QB 43 no 90.0 98.7 0.070 0.071 0.001 3 0 no 0.113 0 0
1 40 ASN QB 42 no 100.0 100.0 0.945 0.945 0.000 3 0 no 0.037 0 0
1 41 VAL QG 2 no 100.0 99.4 0.881 0.886 0.005 23 11 no 0.149 0 0
1 42 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLN QG 83 no 75.0 100.0 0.114 0.114 0.000 1 0 no 0.002 0 0
1 49 MET QB 33 no 15.0 97.0 0.002 0.002 0.000 4 0 no 0.037 0 0
1 50 GLU QB 41 no 60.0 100.0 0.411 0.411 0.000 3 0 no 0.000 0 0
1 51 ASP QB 59 no 65.0 99.9 0.163 0.163 0.000 2 2 no 0.030 0 0
1 52 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ASP QB 9 no 100.0 99.4 0.519 0.522 0.003 13 0 no 0.090 0 0
1 54 LEU QD 14 no 100.0 100.0 4.289 4.291 0.002 9 0 no 0.152 0 0
1 55 LEU QB 55 no 100.0 100.0 0.614 0.614 0.000 2 0 no 0.047 0 0
1 55 LEU QD 54 no 85.0 100.0 3.838 3.838 0.000 2 0 no 0.023 0 0
1 56 GLU QB 21 no 10.0 61.1 0.001 0.002 0.001 6 0 no 0.071 0 0
1 57 ILE QG 91 no 40.0 100.0 0.259 0.259 0.000 1 1 no 0.028 0 0
1 58 GLY QA 81 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.027 0 0
1 64 HIS QB 32 no 20.0 99.7 0.030 0.031 0.000 4 0 no 0.031 0 0
1 65 ARG QG 53 no 90.0 99.9 0.815 0.815 0.001 2 0 no 0.066 0 0
1 66 GLN QB 80 no 50.0 100.0 0.241 0.241 0.000 1 0 no 0.022 0 0
1 67 ARG QB 79 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 ILE QG 78 no 100.0 100.0 1.784 1.784 0.000 1 0 no 0.013 0 0
1 69 LEU QB 77 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.019 0 0
1 69 LEU QD 11 no 100.0 100.0 10.692 10.693 0.001 10 2 no 0.078 0 0
1 70 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 LEU QD 17 no 100.0 99.9 4.180 4.183 0.003 8 0 no 0.101 0 0
1 76 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 SER QB 52 no 30.0 100.0 0.135 0.135 0.000 2 0 no 0.000 0 0
1 91 VAL QG 10 no 100.0 100.0 5.004 5.004 0.000 12 2 no 0.038 0 0
1 93 GLU QB 72 no 50.0 99.9 0.058 0.058 0.000 1 0 no 0.025 0 0
1 93 GLU QG 71 no 40.0 100.0 0.124 0.124 0.000 1 0 no 0.021 0 0
1 94 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 LEU QB 40 no 100.0 100.0 1.953 1.953 0.000 3 0 no 0.041 0 0
1 95 LEU QD 1 no 100.0 100.0 31.069 31.079 0.009 37 7 no 0.119 0 0
1 96 ASP QB 39 no 40.0 100.0 0.021 0.021 0.000 3 0 no 0.000 0 0
1 100 LEU QD 8 no 100.0 98.3 0.439 0.446 0.007 14 5 no 0.154 0 0
1 102 ASP QB 51 no 20.0 99.7 0.003 0.003 0.000 2 0 no 0.012 0 0
1 103 TYR QB 19 no 100.0 100.0 1.696 1.696 0.000 8 4 no 0.021 0 0
1 105 LYS QB 69 no 80.0 97.6 0.051 0.052 0.001 1 0 no 0.158 0 0
1 105 LYS QD 68 no 75.0 100.0 0.697 0.697 0.000 1 0 no 0.028 0 0
1 107 PHE QB 36 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 108 LEU QD 38 no 100.0 100.0 9.186 9.187 0.000 3 0 no 0.034 0 0
1 109 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASN QB 13 no 100.0 99.4 0.293 0.294 0.002 10 4 no 0.115 0 0
1 111 GLY QA 67 no 65.0 99.9 0.055 0.055 0.000 1 0 no 0.015 0 0
1 112 TYR QB 35 no 55.0 100.0 0.060 0.060 0.000 4 2 no 0.000 0 0
1 116 ASP QB 66 no 45.0 100.0 0.034 0.034 0.000 1 0 no 0.009 0 0
1 117 LEU QD 25 no 90.0 100.0 2.064 2.065 0.000 5 0 no 0.057 0 0
1 118 LEU QB 47 no 5.0 100.0 0.015 0.015 0.000 3 3 no 0.010 0 0
1 118 LEU QD 3 no 100.0 100.0 14.249 14.254 0.005 21 4 no 0.118 0 0
1 124 VAL QG 31 no 100.0 100.0 4.340 4.340 0.000 4 0 no 0.000 0 0
1 125 GLU QB 20 no 35.0 93.3 0.004 0.004 0.000 6 0 no 0.050 0 0
1 125 GLU QG 65 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 126 LEU QB 64 no 80.0 100.0 0.020 0.020 0.000 1 0 no 0.000 0 0
1 126 LEU QD 30 no 100.0 99.9 2.782 2.784 0.002 4 0 no 0.073 0 0
1 128 ASN QB 49 no 55.0 99.1 0.053 0.053 0.001 2 0 no 0.058 0 0
1 129 VAL QG 15 no 100.0 100.0 13.168 13.173 0.005 9 2 no 0.187 0 0
1 130 LEU QB 24 no 100.0 100.0 4.985 4.987 0.002 5 0 no 0.081 0 0
1 130 LEU QD 4 no 100.0 100.0 8.046 8.049 0.003 20 4 no 0.115 0 0
1 132 ILE QG 48 no 95.0 99.9 0.545 0.545 0.000 2 0 no 0.063 0 0
1 134 LEU QB 63 no 30.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 134 LEU QD 12 no 100.0 99.9 7.252 7.256 0.004 10 3 no 0.100 0 0
1 136 GLY QA 22 no 100.0 99.8 3.183 3.188 0.005 6 1 no 0.143 0 0
1 137 HIS QB 16 no 100.0 99.8 1.081 1.083 0.002 9 3 no 0.104 0 0
1 138 ARG QB 29 no 70.0 99.3 0.314 0.317 0.002 4 0 no 0.112 0 0
1 138 ARG QD 62 no 50.0 100.0 0.678 0.678 0.000 1 0 no 0.030 0 0
1 139 LYS QB 57 no 65.0 100.0 0.236 0.236 0.000 2 1 no 0.007 0 0
1 142 LEU QB 61 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.042 0 0
1 144 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 145 LEU QD 6 no 100.0 100.0 7.388 7.388 0.000 14 4 no 0.042 0 0
stop_
save_
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