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 |
|
|
627357 |
6ckv   |
30423 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ckv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.262
_Stereo_assign_list.Total_e_high_states 25.639
_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 ASP QB 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.085 0 0
1 6 LYS QB 34 yes 100.0 96.1 0.102 0.106 0.004 6 0 no 0.172 0 0
1 6 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 8 LEU QD 33 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 9 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 15 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.066 0 0
1 16 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 18 GLU QG 115 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 19 TYR QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 1 no 100.0 0.0 0.000 0.011 0.011 16 4 no 0.160 0 0
1 23 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ARG QD 113 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.167 0 0
1 23 ARG QH1 112 no 95.0 96.4 4.150 4.306 0.156 2 0 no 0.751 0 2
1 23 ARG QH2 111 yes 75.0 70.2 1.667 2.375 0.708 2 0 yes 1.222 6 10
1 24 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 25 LEU QB 31 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.196 0 0
1 25 LEU QD 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 26 ARG QH1 68 yes 90.0 86.6 5.036 5.814 0.778 4 0 yes 1.544 4 8
1 26 ARG QH2 109 yes 100.0 98.1 5.731 5.839 0.109 2 0 no 0.548 0 2
1 29 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 31 TRP QB 65 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.250 0 0
1 36 ARG QB 108 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.250 0 0
1 39 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 39 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 30 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.273 0 0
1 41 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.063 0 0
1 43 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 62 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 50 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 51 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 4 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.213 0 0
1 54 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 60 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 60 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 61 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 63 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 68 ASN QD 27 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.204 0 0
1 69 VAL QG 36 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.077 0 0
1 72 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 74 HIS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 78 GLN QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 78 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 79 SER QB 26 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 83 VAL QG 10 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.137 0 0
1 85 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 87 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 25 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.127 0 0
1 88 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 VAL QG 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.074 0 0
1 94 ILE QG 24 no 75.0 100.0 0.046 0.046 0.000 6 0 no 0.000 0 0
1 95 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 SER QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 98 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 99 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 103 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 103 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 3 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.184 0 0
1 105 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 107 LEU QB 50 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 107 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 108 TYR QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.161 0 0
1 110 VAL QG 22 no 100.0 94.4 0.266 0.282 0.016 6 0 no 0.206 0 0
1 114 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.077 0 0
1 116 VAL QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 117 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 119 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 120 ARG QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 121 GLN QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0
1 121 GLN QG 46 no 95.0 100.0 0.311 0.311 0.000 4 0 no 0.024 0 0
1 123 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 123 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 MET QG 7 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.305 0 0
1 127 VAL QG 2 no 0.0 0.0 0.000 0.007 0.007 14 4 no 0.134 0 0
1 128 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 134 LEU QD 19 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.184 0 0
1 135 GLY QA 80 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.079 0 0
1 138 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 142 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 145 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ARG QG 15 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 149 ARG QH2 77 no 100.0 99.2 5.987 6.037 0.050 2 0 no 0.248 0 0
1 151 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 154 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 155 VAL QG 6 no 55.0 22.7 0.081 0.358 0.276 8 0 yes 0.670 0 15
1 156 LEU QD 39 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0
1 157 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 157 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
stop_
save_
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