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 |
|
|
485083 |
2jy9   |
15584 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jy9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 0.375
_Stereo_assign_list.Total_e_high_states 25.124
_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 1 MET QB 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.054 0 0
1 1 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.046 0 0
1 2 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 6 ARG QB 122 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.329 0 0
1 6 ARG QG 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.220 0 0
1 8 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 9 SER QB 12 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.116 0 0
1 10 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASP QB 84 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.154 0 0
1 13 ASN QB 35 no 25.0 77.2 0.007 0.009 0.002 7 0 no 0.129 0 0
1 14 GLU QB 13 no 90.0 95.6 1.025 1.073 0.047 12 0 no 0.274 0 0
1 14 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 15 LEU QB 23 no 100.0 100.0 0.577 0.577 0.000 8 0 no 0.035 0 0
1 15 LEU QD 8 no 85.0 99.8 0.269 0.269 0.001 16 4 no 0.064 0 0
1 16 GLU QB 83 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.129 0 0
1 16 GLU QG 82 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.124 0 0
1 17 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 21 ARG QB 119 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.184 0 0
1 23 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 GLN QB 81 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.228 0 0
1 29 HIS QB 117 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.262 0 0
1 30 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 37 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 HIS QB 5 no 50.0 98.5 0.173 0.176 0.003 19 4 no 0.100 0 0
1 39 LEU QB 79 no 100.0 99.6 0.392 0.394 0.002 4 0 no 0.100 0 0
1 39 LEU QD 3 no 70.0 99.8 0.134 0.134 0.000 22 4 no 0.036 0 0
1 40 ARG QB 51 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.091 0 0
1 40 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 ARG QG 50 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.121 0 0
1 41 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 ASP QB 29 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.130 0 0
1 46 SER QB 78 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.330 0 0
1 48 LEU QB 90 no 100.0 100.0 0.084 0.084 0.000 3 1 no 0.000 0 0
1 48 LEU QD 2 no 70.0 100.0 0.208 0.208 0.000 23 7 no 0.017 0 0
1 49 PRO QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 49 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 49 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 GLU QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 51 TYR QB 76 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.128 0 0
1 52 TYR QB 28 no 90.0 89.7 0.106 0.118 0.012 8 4 no 0.138 0 0
1 54 GLN QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 54 GLN QG 74 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.298 0 0
1 55 ARG QB 73 no 100.0 100.0 0.475 0.475 0.000 4 0 no 0.010 0 0
1 55 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 89 no 80.0 31.9 0.007 0.022 0.015 3 0 no 0.228 0 0
1 56 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 57 LEU QB 49 no 100.0 99.9 0.323 0.323 0.000 6 2 no 0.036 0 0
1 57 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 60 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 HIS QB 15 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.112 0 0
1 63 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 63 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 66 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 67 ASP QB 58 no 50.0 100.0 0.007 0.007 0.000 5 2 no 0.000 0 0
1 68 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 VAL QG 1 no 100.0 100.0 10.947 10.948 0.001 28 12 no 0.121 0 0
1 70 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ILE QG 110 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.162 0 0
1 72 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 73 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 73 LYS QE 108 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 73 LYS QG 44 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.368 0 0
1 75 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 GLN QG 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.193 0 0
1 76 GLU QB 42 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.289 0 0
1 76 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 PHE QB 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 79 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 80 GLN QB 34 no 90.0 78.1 0.018 0.022 0.005 7 0 no 0.165 0 0
1 80 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
1 81 GLU QB 67 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.352 0 0
1 81 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 57 no 100.0 87.5 0.143 0.164 0.020 5 0 no 0.217 0 0
1 82 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 83 ASN QB 19 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.125 0 0
1 83 ASN QD 41 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.133 0 0
1 84 ARG QB 65 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.162 0 0
1 84 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 40 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.187 0 0
1 85 GLU QG 39 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.095 0 0
1 88 ILE QG 56 no 100.0 100.0 0.241 0.241 0.000 5 0 no 0.000 0 0
1 90 ARG QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 91 LEU QB 17 no 100.0 99.8 0.902 0.904 0.002 10 3 no 0.085 0 0
1 91 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
1 92 VAL QG 6 no 100.0 100.0 8.467 8.467 0.000 18 5 no 0.051 0 0
1 94 VAL QG 9 no 100.0 99.5 0.195 0.196 0.001 15 4 no 0.108 0 0
1 96 LYS QB 25 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.151 0 0
1 96 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.051 0 0
1 96 LYS QE 18 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.096 0 0
1 96 LYS QG 106 no 45.0 91.4 0.049 0.054 0.005 2 0 no 0.250 0 0
1 97 GLU QB 37 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.274 0 0
1 97 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 98 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 101 GLU QB 105 no 100.0 0.0 0.000 0.035 0.035 2 0 no 0.264 0 0
1 101 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 SER QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 106 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ARG QG 101 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.356 0 0
1 116 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 131 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 132 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 135 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 139 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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