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 |
|
|
628855 |
6cws   |
30445 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cws
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 0.303
_Stereo_assign_list.Total_e_high_states 42.733
_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 2 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 11 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 12 CYS QB 22 no 100.0 93.0 0.501 0.539 0.037 11 3 no 0.226 0 0
1 14 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 VAL QG 11 no 100.0 0.0 0.000 0.012 0.012 16 4 no 0.138 0 0
1 19 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 20 SER QB 18 no 100.0 99.8 0.107 0.107 0.000 11 0 no 0.041 0 0
1 23 LEU QD 27 no 100.0 0.0 0.000 0.010 0.010 10 2 no 0.211 0 0
1 24 LEU QB 9 no 100.0 100.0 0.480 0.480 0.000 17 3 no 0.018 0 0
1 24 LEU QD 1 no 100.0 99.7 15.527 15.568 0.041 55 12 no 0.211 0 0
1 25 GLU QG 37 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.098 0 0
1 26 ARG QB 28 no 100.0 100.0 0.422 0.422 0.000 10 3 no 0.020 0 0
1 26 ARG QG 21 no 100.0 99.8 1.711 1.714 0.003 11 1 no 0.164 0 0
1 27 VAL QG 3 no 100.0 100.0 4.239 4.239 0.000 22 3 no 0.019 0 0
1 28 ASN QD 7 no 80.0 97.6 0.118 0.121 0.003 19 0 no 0.105 0 0
1 29 MET QB 24 no 100.0 98.0 0.598 0.610 0.012 10 0 no 0.147 0 0
1 30 CYS QB 20 no 100.0 100.0 1.761 1.761 0.000 11 1 no 0.009 0 0
1 31 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 GLN QE 12 no 100.0 0.0 0.000 0.006 0.006 16 6 no 0.148 0 0
1 33 GLN QG 14 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.089 0 0
1 34 ARG QB 47 no 100.0 100.0 0.210 0.210 0.000 5 2 no 0.000 0 0
1 34 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 36 ASP QB 44 no 80.0 100.0 0.203 0.203 0.000 6 2 no 0.000 0 0
1 39 CYS QB 5 no 100.0 99.0 0.676 0.683 0.007 22 8 no 0.184 0 0
1 41 LEU QD 36 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 44 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 46 LEU QB 46 no 45.0 49.4 0.000 0.001 0.000 5 0 no 0.055 0 0
1 46 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 48 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.056 0 0
1 49 LYS QB 32 no 100.0 100.0 1.414 1.414 0.000 9 0 no 0.034 0 0
1 50 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QG 42 no 100.0 99.7 2.156 2.162 0.006 7 0 no 0.125 0 0
1 53 ILE QG 52 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.080 0 0
1 54 CYS QB 6 no 100.0 94.7 0.218 0.230 0.012 21 5 no 0.138 0 0
1 55 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.018 0 0
1 56 SER QB 39 no 100.0 0.0 0.000 0.003 0.003 8 6 no 0.094 0 0
1 57 PRO QB 51 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 57 PRO QG 41 no 100.0 100.0 0.379 0.380 0.000 7 0 no 0.027 0 0
1 58 HIS QB 34 no 100.0 100.0 0.717 0.717 0.000 9 2 no 0.000 0 0
1 59 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.013 0 0
1 59 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 62 VAL QG 4 no 100.0 99.6 3.588 3.601 0.013 22 5 no 0.135 0 0
1 64 GLN QE 31 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.110 0 0
1 64 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 65 TRP QB 8 no 100.0 99.6 0.377 0.379 0.002 19 4 no 0.069 0 0
1 66 MET QB 40 no 100.0 99.2 0.140 0.142 0.001 7 0 no 0.085 0 0
1 66 MET QG 23 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.062 0 0
1 67 LYS QG 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.083 0 0
1 68 VAL QG 30 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.095 0 0
1 69 GLN QB 17 no 100.0 99.9 2.888 2.892 0.004 12 2 no 0.093 0 0
1 69 GLN QE 13 no 100.0 99.8 0.546 0.547 0.001 15 1 no 0.088 0 0
1 69 GLN QG 19 no 100.0 99.3 0.423 0.426 0.003 11 1 no 0.096 0 0
1 73 LYS QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.128 0 0
1 74 ASN QD 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.138 0 0
1 78 ASN QB 35 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.108 0 0
1 78 ASN QD 33 no 100.0 5.2 0.003 0.049 0.046 9 2 no 0.235 0 0
1 79 VAL QG 2 no 100.0 98.8 2.208 2.234 0.026 24 2 no 0.252 0 0
1 80 CYS QB 29 no 85.0 100.0 0.244 0.244 0.000 10 4 no 0.010 0 0
1 81 HIS QB 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.106 0 0
1 82 ARG QB 62 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0
1 83 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 HIS QB 60 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.192 0 0
1 107 PRO QD 59 no 95.0 100.0 0.577 0.577 0.000 2 0 no 0.049 0 0
stop_
save_
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