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 |
|
|
572286 |
2mj7   |
19709 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 0.275
_Stereo_assign_list.Total_e_high_states 101.346
_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 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 LEU QD 32 no 100.0 99.0 0.473 0.478 0.005 8 2 no 0.211 0 0
1 15 PRO QD 37 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.108 0 0
1 16 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 LEU QD 13 no 100.0 100.0 1.184 1.184 0.000 19 6 no 0.056 0 0
1 22 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 LEU QD 6 no 100.0 100.0 3.406 3.406 0.000 23 4 no 0.009 0 0
1 23 VAL QG 5 no 100.0 99.9 7.362 7.373 0.011 23 4 no 0.203 0 0
1 25 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QD 123 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 26 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 81 no 0.0 0.0 0.000 0.022 0.022 4 0 no 0.310 0 0
1 26 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 43 no 85.0 66.3 0.001 0.001 0.000 7 2 no 0.091 0 0
1 28 LEU QD 8 no 100.0 99.7 2.912 2.920 0.008 21 5 no 0.183 0 0
1 32 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 PHE QB 23 no 40.0 92.1 0.013 0.015 0.001 12 2 no 0.152 0 0
1 34 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.154 0 0
1 35 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 35 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TRP QB 31 no 50.0 100.0 0.036 0.036 0.000 8 1 no 0.000 0 0
1 38 LEU QB 28 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.064 0 0
1 38 LEU QD 15 no 100.0 100.0 4.875 4.876 0.001 17 6 no 0.154 0 0
1 39 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 16 no 100.0 92.6 0.479 0.518 0.038 16 2 no 0.444 0 0
1 41 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 4 no 100.0 100.0 7.241 7.244 0.003 27 10 no 0.120 0 0
1 44 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 GLN QE 59 no 30.0 84.4 0.008 0.010 0.002 6 6 no 0.096 0 0
1 45 GLN QG 84 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.145 0 0
1 46 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 46 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 47 VAL QG 9 no 100.0 100.0 7.267 7.268 0.000 21 6 no 0.075 0 0
1 48 LEU QB 26 no 100.0 100.0 0.000 0.000 0.000 10 8 no 0.039 0 0
1 48 LEU QD 14 no 100.0 99.3 3.648 3.672 0.024 19 9 no 0.255 0 0
1 49 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 25 no 100.0 98.7 1.233 1.250 0.016 10 7 no 0.224 0 0
1 51 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QG 114 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.372 0 0
1 54 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 56 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 57 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 LEU QD 7 no 100.0 100.0 6.346 6.347 0.000 21 4 no 0.087 0 0
1 60 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 60 GLN QE 132 no 20.0 96.4 0.021 0.022 0.001 1 0 no 0.124 0 0
1 60 GLN QG 29 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 61 MET QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 LEU QD 21 no 100.0 100.0 2.998 2.998 0.000 15 2 no 0.000 0 0
1 64 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 27 no 100.0 100.0 0.692 0.692 0.000 9 0 no 0.000 0 0
1 66 VAL QG 18 no 100.0 100.0 1.337 1.337 0.000 15 0 no 0.000 0 0
1 69 GLN QE 40 no 25.0 80.6 0.006 0.007 0.001 7 0 no 0.117 0 0
1 69 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 71 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 MET QG 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 74 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 TRP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 22 no 100.0 100.0 4.373 4.373 0.001 14 0 no 0.096 0 0
1 86 SER QB 24 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.166 0 0
1 88 GLN QE 129 no 75.0 98.9 0.161 0.163 0.002 2 2 no 0.107 0 0
1 88 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 90 ASP QB 128 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.203 0 0
1 93 CYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 3 no 100.0 99.9 7.044 7.052 0.007 27 4 no 0.170 0 0
1 96 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 96 LEU QD 1 no 100.0 99.7 8.090 8.116 0.025 37 10 no 0.213 0 0
1 98 GLU QB 70 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.176 0 0
1 98 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 99 LEU QD 17 no 100.0 100.0 3.220 3.220 0.000 15 0 no 0.072 0 0
1 100 LEU QB 58 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.092 0 0
1 101 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 12 no 100.0 98.9 1.009 1.020 0.011 19 2 no 0.305 0 0
1 102 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 105 ASN QB 98 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.321 0 0
1 107 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 108 MET QB 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 109 GLN QB 38 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.092 0 0
1 109 GLN QE 34 no 40.0 95.8 0.011 0.012 0.000 8 4 no 0.074 0 0
1 109 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.075 0 0
1 110 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 111 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 VAL QG 2 no 100.0 100.0 6.386 6.387 0.001 28 3 no 0.154 0 0
1 113 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 114 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 115 ASN QD 41 no 95.0 99.2 0.722 0.728 0.006 7 1 no 0.170 0 0
1 116 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ARG QG 39 no 60.0 95.3 0.385 0.403 0.019 7 0 no 0.285 0 0
1 122 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QD 11 no 100.0 100.0 5.554 5.556 0.002 20 2 no 0.102 0 0
1 123 ASN QB 47 no 90.0 99.2 0.127 0.128 0.001 6 0 no 0.127 0 0
1 123 ASN QD 88 no 55.0 96.2 0.109 0.113 0.004 3 0 no 0.261 0 0
1 124 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.056 0 0
1 125 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 VAL QG 19 no 100.0 100.0 5.901 5.901 0.000 15 1 no 0.004 0 0
1 129 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 LEU QD 20 no 100.0 98.9 0.903 0.913 0.010 15 2 no 0.196 0 0
1 130 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 GLU QG 54 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.112 0 0
1 132 VAL QG 10 no 100.0 100.0 3.886 3.886 0.000 20 2 no 0.000 0 0
1 133 ILE QG 42 no 100.0 99.7 1.653 1.658 0.005 7 2 no 0.163 0 0
1 136 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QG 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.170 0 0
1 138 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 ILE QG 45 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.111 0 0
stop_
save_
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