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 |
|
|
520373 |
2ldy   |
17686 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 10.251
_Stereo_assign_list.Total_e_high_states 236.001
_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 4 LEU QD 33 no 100.0 100.0 0.251 0.251 0.000 3 1 no 0.000 0 0
1 6 LEU QB 76 no 100.0 100.0 2.324 2.324 0.000 1 0 no 0.000 0 0
1 7 ILE QG 58 no 100.0 100.0 0.210 0.210 0.000 2 0 no 0.002 0 0
1 8 GLY QA 10 no 100.0 100.0 1.769 1.769 0.000 6 0 no 0.000 0 0
1 9 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 GLU QG 56 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 12 SER QB 55 no 100.0 100.0 0.232 0.232 0.000 2 0 no 0.006 0 0
1 17 GLY QA 63 no 100.0 100.0 1.285 1.285 0.000 2 2 no 0.000 0 0
1 20 LEU QB 79 no 100.0 100.0 1.415 1.415 0.000 1 1 no 0.000 0 0
1 20 LEU QD 32 no 100.0 100.0 0.616 0.616 0.000 3 1 no 0.000 0 0
1 22 ASN QD 75 no 23.8 100.0 0.070 0.070 0.000 1 0 no 0.000 0 0
1 24 LEU QD 34 no 52.4 100.0 0.011 0.011 0.000 3 2 no 0.000 0 0
1 31 ASN QB 60 no 52.4 100.0 0.003 0.003 0.000 2 1 no 0.000 0 0
1 31 ASN QD 24 no 100.0 100.0 0.483 0.483 0.000 4 1 no 0.009 0 0
1 32 PHE QD 23 no 100.0 100.0 12.223 12.223 0.000 4 1 no 0.000 0 0
1 32 PHE QE 14 no 100.0 100.0 43.554 43.554 0.000 6 3 no 0.007 0 0
1 33 PRO QD 54 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.003 0 0
1 35 LEU QB 74 no 95.2 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 35 LEU QD 31 no 100.0 100.0 1.490 1.490 0.000 3 1 no 0.000 0 0
1 41 VAL QG 12 no 100.0 100.0 2.789 2.789 0.000 6 2 no 0.000 0 0
1 48 ARG QH1 53 no 100.0 100.0 2.214 2.214 0.000 2 0 no 0.012 0 0
1 50 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QH1 50 no 100.0 99.9 0.938 0.940 0.001 2 0 no 0.048 0 0
1 62 HIS QB 49 no 100.0 100.0 0.289 0.289 0.000 2 0 no 0.000 0 0
1 65 VAL QG 2 no 95.2 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 PHE QB 73 no 28.6 94.5 0.001 0.001 0.000 1 0 no 0.030 0 0
1 67 PHE QD 30 no 100.0 100.0 23.531 23.531 0.000 3 1 no 0.016 0 0
1 67 PHE QE 17 no 100.0 100.0 14.074 14.074 0.000 5 4 no 0.000 0 0
1 77 LEU QD 48 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
1 83 LYS QB 62 no 100.0 100.0 0.074 0.074 0.000 2 2 no 0.007 0 0
1 84 GLY QA 21 no 100.0 100.0 0.175 0.175 0.000 4 0 no 0.000 0 0
1 86 VAL QG 8 no 100.0 100.0 0.744 0.744 0.000 7 2 no 0.000 0 0
1 88 LEU QB 72 no 100.0 100.0 1.026 1.026 0.000 1 0 no 0.000 0 0
1 88 LEU QD 16 no 100.0 100.0 9.655 9.655 0.000 5 2 no 0.000 0 0
1 90 GLY QA 20 no 100.0 100.0 0.173 0.173 0.000 4 0 no 0.000 0 0
1 92 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QD 29 no 100.0 100.0 2.763 2.763 0.000 3 1 no 0.000 0 0
1 107 ARG QD 71 no 33.3 100.0 0.055 0.055 0.000 1 0 no 0.000 0 0
1 110 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 GLY QA 27 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
1 112 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PRO QD 45 no 100.0 100.0 1.039 1.040 0.000 2 0 no 0.021 0 0
1 114 PHE QD 44 no 76.2 69.5 4.107 5.913 1.806 2 0 yes 2.094 10 10
1 114 PHE QE 69 no 76.2 69.0 1.863 2.702 0.839 1 0 yes 2.001 5 5
1 117 LEU QB 43 no 100.0 100.0 0.684 0.684 0.000 2 0 no 0.000 0 0
1 117 LEU QD 1 no 100.0 100.0 10.203 10.203 0.000 24 17 no 0.000 0 0
1 120 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 122 PHE QB 68 no 100.0 100.0 1.704 1.704 0.000 1 0 no 0.000 0 0
1 122 PHE QD 4 no 100.0 100.0 26.477 26.477 0.000 9 5 no 0.011 0 0
1 122 PHE QE 36 no 100.0 100.0 1.594 1.594 0.000 3 3 no 0.000 0 0
1 123 GLN QB 42 no 100.0 100.0 0.458 0.458 0.000 2 0 no 0.000 0 0
1 124 PRO QD 7 no 100.0 99.9 0.318 0.319 0.000 7 0 no 0.024 0 0
1 128 TYR QD 41 no 90.5 82.1 0.814 0.991 0.178 2 0 yes 1.368 2 2
1 129 PRO QB 67 no 100.0 100.0 0.252 0.252 0.000 1 0 no 0.000 0 0
1 129 PRO QD 19 no 100.0 100.0 3.269 3.269 0.000 4 0 no 0.016 0 0
1 132 LEU QD 11 no 100.0 100.0 2.029 2.029 0.000 6 1 no 0.000 0 0
1 133 SER QB 66 no 95.2 100.0 0.078 0.078 0.000 1 0 no 0.000 0 0
1 134 PHE QB 28 no 100.0 100.0 0.114 0.114 0.000 3 1 no 0.000 0 0
1 134 PHE QD 15 no 100.0 100.0 6.416 6.416 0.000 6 4 no 0.019 0 0
1 134 PHE QE 35 no 71.4 100.0 0.005 0.005 0.000 3 3 no 0.000 0 0
1 138 GLY QA 18 no 100.0 100.0 0.181 0.181 0.000 4 0 no 0.000 0 0
1 142 TYR QD 40 no 100.0 100.0 10.838 10.838 0.000 2 0 no 0.000 0 0
1 142 TYR QE 65 no 81.0 100.0 0.070 0.070 0.000 1 0 no 0.000 0 0
1 143 PHE QD 39 no 71.4 60.1 7.271 12.091 4.820 2 0 yes 3.352 12 12
1 143 PHE QE 38 no 71.4 60.1 3.933 6.539 2.606 2 0 yes 2.834 12 12
1 146 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 149 LEU QB 61 no 100.0 100.0 0.008 0.008 0.000 2 2 no 0.000 0 0
1 149 LEU QD 9 no 100.0 100.0 3.161 3.161 0.000 7 4 no 0.000 0 0
1 152 PHE QD 26 no 100.0 100.0 8.685 8.685 0.000 4 3 no 0.000 0 0
1 152 PHE QE 59 no 100.0 100.0 3.484 3.484 0.000 2 1 no 0.000 0 0
1 153 VAL QG 22 no 85.7 100.0 0.002 0.002 0.000 4 1 no 0.000 0 0
1 156 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 157 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 159 LEU QD 6 no 100.0 100.0 0.235 0.235 0.000 8 5 no 0.000 0 0
1 162 LEU QD 25 no 100.0 100.0 1.096 1.096 0.000 4 2 no 0.000 0 0
1 163 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 167 LEU QD 3 no 100.0 100.0 0.511 0.511 0.000 9 3 no 0.000 0 0
stop_
save_
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