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 |
|
|
395917 |
1s6d   |
6082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1s6d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.372
_Stereo_assign_list.Total_e_high_states 12.440
_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 ARG QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 6 ARG QB 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 8 GLU QB 66 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 9 SER QB 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.087 0 0
1 10 GLY QA 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 11 CYS QB 29 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.145 0 0
1 12 TYR QB 33 no 100.0 98.4 0.234 0.238 0.004 7 0 no 0.183 0 0
1 12 TYR QD 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 TYR QE 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 13 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 13 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 GLN QE 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 15 MET QB 63 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.432 0 0
1 15 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 17 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 61 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.122 0 0
1 21 LEU QB 40 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.180 0 0
1 21 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 22 ASN QB 102 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.146 0 0
1 23 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 CYS QB 16 no 100.0 0.0 0.000 0.012 0.012 12 10 no 0.206 0 0
1 27 TYR QB 32 no 95.0 99.9 0.272 0.272 0.000 7 0 no 0.053 0 0
1 27 TYR QD 34 no 30.0 60.3 0.010 0.017 0.007 7 3 no 0.280 0 0
1 27 TYR QE 76 no 95.0 100.0 0.094 0.094 0.000 3 2 no 0.613 0 4
1 28 LEU QB 11 no 100.0 99.5 1.582 1.589 0.007 13 6 no 0.280 0 0
1 28 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 29 MET QB 60 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.127 0 0
1 31 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 34 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 39 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 41 ARG QB 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.196 0 0
1 42 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 108 no 60.0 100.0 0.239 0.239 0.000 1 0 no 0.030 0 0
1 46 ASP QB 97 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 48 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 24 no 95.0 62.3 0.012 0.019 0.007 9 2 no 0.207 0 0
1 50 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 CYS QB 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.176 0 0
1 52 CYS QB 36 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.178 0 0
1 53 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 55 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 57 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.084 0 0
1 58 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 60 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 60 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 CYS QB 8 no 100.0 99.9 0.621 0.621 0.001 14 4 no 0.065 0 0
1 63 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 MET QG 6 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 64 CYS QB 73 no 0.0 0.0 0.000 0.014 0.014 4 4 no 0.190 0 0
1 65 PRO QD 17 no 100.0 98.9 1.311 1.325 0.014 11 4 no 0.190 0 0
1 65 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 MET QB 21 no 100.0 98.8 2.706 2.738 0.031 10 1 no 0.222 0 0
1 69 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QB 13 no 100.0 0.0 0.000 0.020 0.020 12 4 no 0.267 0 0
1 70 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 71 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 72 ASN QB 31 no 100.0 99.8 0.635 0.637 0.001 7 0 no 0.112 0 0
1 72 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 TRP QB 20 no 95.0 100.0 0.041 0.041 0.000 10 0 no 0.000 0 0
1 77 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 78 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 MET QB 83 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.180 0 0
1 79 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 22 no 0.0 0.0 0.000 0.014 0.014 10 4 no 0.171 0 0
1 81 ASP QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 83 VAL QG 1 no 95.0 100.0 0.127 0.127 0.000 30 0 no 0.000 0 0
1 84 MET QB 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 84 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 MET QB 30 no 90.0 95.3 0.466 0.489 0.023 7 0 no 0.383 0 0
1 86 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 88 HIS QB 35 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.177 0 0
1 89 ASN QB 19 no 100.0 97.3 0.484 0.497 0.013 10 0 no 0.263 0 0
1 89 ASN QD 27 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.257 0 0
1 90 LEU QB 18 no 100.0 100.0 1.133 1.133 0.000 11 6 no 0.000 0 0
1 90 LEU QD 2 no 100.0 94.0 1.464 1.558 0.094 26 9 no 0.613 0 4
1 91 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 92 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.067 0 0
1 93 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QG 79 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 94 CYS QB 10 no 100.0 99.2 0.465 0.468 0.004 13 0 no 0.100 0 0
1 95 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QD 71 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.133 0 0
1 96 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 MET QB 77 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.159 0 0
1 97 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 100 PRO QB 38 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.133 0 0
1 100 PRO QD 14 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.111 0 0
1 101 CYS QB 43 no 100.0 100.0 0.172 0.173 0.000 4 0 no 0.024 0 0
1 102 GLN QB 42 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.115 0 0
stop_
save_
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