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 |
|
|
550798 |
2lqt   |
18328 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 0.126
_Stereo_assign_list.Total_e_high_states 65.064
_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 15 PRO QD 84 no 40.0 89.0 0.009 0.011 0.001 1 0 no 0.088 0 0
1 17 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 18 SER QB 34 no 100.0 98.6 0.839 0.851 0.012 5 0 no 0.162 0 0
1 19 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QB 32 no 35.0 98.8 0.008 0.008 0.000 5 0 no 0.041 0 0
1 26 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 7 no 100.0 99.9 3.669 3.672 0.002 12 0 no 0.083 0 0
1 28 ASP QB 31 no 5.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 29 GLU QB 15 no 85.0 92.6 0.061 0.065 0.005 8 4 no 0.097 0 0
1 29 GLU QG 56 no 0.0 0.0 0.000 0.004 0.004 3 0 no 0.138 0 0
1 30 ASN QB 81 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.134 0 0
1 30 ASN QD 28 no 100.0 97.5 0.944 0.968 0.024 6 4 no 0.177 0 0
1 31 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.030 0 0
1 31 ASN QD 45 no 25.0 97.9 0.004 0.004 0.000 4 4 no 0.030 0 0
1 33 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QB 18 no 85.0 99.9 0.240 0.240 0.000 7 0 no 0.044 0 0
1 34 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLU QB 79 no 55.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 36 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 71 no 100.0 99.9 0.736 0.737 0.001 2 2 no 0.054 0 0
1 43 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 36 no 25.0 98.3 0.150 0.152 0.003 5 1 no 0.096 0 0
1 44 TYR QB 25 no 100.0 99.9 1.787 1.790 0.002 6 0 no 0.089 0 0
1 46 ASN QD 5 no 100.0 97.9 0.276 0.282 0.006 15 3 no 0.113 0 0
1 47 CYS QB 42 no 85.0 0.3 0.000 0.001 0.001 4 0 no 0.094 0 0
1 48 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 ARG QD 54 no 35.0 38.2 0.003 0.009 0.005 3 0 no 0.179 0 0
1 49 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 ARG QG 53 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.031 0 0
1 50 PHE QB 30 no 100.0 100.0 0.013 0.013 0.000 5 0 no 0.143 0 0
1 51 TRP QB 13 no 100.0 99.6 0.256 0.256 0.001 10 1 no 0.059 0 0
1 52 ASN QB 24 no 95.0 74.6 0.026 0.035 0.009 6 0 no 0.175 0 0
1 52 ASN QD 75 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 53 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 ILE QG 6 no 100.0 100.0 2.697 2.698 0.001 14 1 no 0.043 0 0
1 55 VAL QG 2 no 100.0 100.0 6.428 6.429 0.002 22 3 no 0.058 0 0
1 56 MET QB 51 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.041 0 0
1 56 MET QG 50 no 85.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 57 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 58 ARG QB 23 no 5.0 100.0 0.017 0.017 0.000 6 0 no 0.000 0 0
1 58 ARG QD 49 no 35.0 99.8 0.193 0.193 0.000 3 0 no 0.068 0 0
1 58 ARG QG 73 no 5.0 60.5 0.002 0.003 0.001 1 0 no 0.112 0 0
1 59 ARG QB 12 no 100.0 100.0 0.145 0.145 0.000 10 0 no 0.012 0 0
1 59 ARG QG 17 no 100.0 99.9 0.943 0.944 0.001 7 0 no 0.059 0 0
1 60 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASN QB 19 no 100.0 99.6 0.384 0.386 0.002 7 1 no 0.065 0 0
1 61 ASN QD 27 no 100.0 99.6 0.654 0.657 0.003 6 2 no 0.107 0 0
1 62 GLY QA 62 no 100.0 100.0 0.859 0.859 0.000 2 0 no 0.000 0 0
1 63 VAL QG 14 no 100.0 100.0 15.836 15.839 0.003 9 1 no 0.100 0 0
1 64 LYS QG 9 no 100.0 100.0 0.809 0.809 0.000 11 0 no 0.011 0 0
1 65 PRO QB 48 no 100.0 99.7 0.497 0.499 0.001 3 0 no 0.050 0 0
1 65 PRO QD 72 no 60.0 99.8 0.094 0.094 0.000 1 0 no 0.044 0 0
1 65 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 66 PHE QB 37 no 100.0 100.0 0.005 0.005 0.000 5 2 no 0.120 0 0
1 67 MET QB 60 no 100.0 99.5 0.164 0.165 0.001 2 0 no 0.048 0 0
1 67 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PRO QD 35 no 10.0 4.8 0.000 0.001 0.001 5 1 no 0.040 0 0
1 72 GLU QB 22 no 100.0 100.0 0.422 0.422 0.000 6 0 no 0.000 0 0
1 72 GLU QG 47 no 0.0 0.0 0.000 0.001 0.001 3 0 no 0.056 0 0
1 73 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 10 no 100.0 99.8 1.589 1.592 0.003 11 1 no 0.072 0 0
1 75 GLU QB 21 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.084 0 0
1 75 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 76 ILE QG 29 no 100.0 100.0 0.011 0.011 0.000 5 0 no 0.000 0 0
1 77 LEU QB 3 no 100.0 99.9 2.689 2.692 0.002 17 4 no 0.072 0 0
1 77 LEU QD 1 no 100.0 100.0 15.986 15.994 0.007 26 8 no 0.081 0 0
1 78 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 78 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 80 VAL QG 8 no 100.0 97.7 0.125 0.128 0.003 12 2 no 0.063 0 0
1 81 GLY QA 16 no 100.0 95.0 0.029 0.031 0.002 7 0 no 0.050 0 0
1 82 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 ASN QD 85 no 20.0 100.0 0.009 0.009 0.000 1 1 no 0.000 0 0
1 84 PRO QD 4 no 100.0 99.9 1.836 1.837 0.001 16 5 no 0.047 0 0
1 84 PRO QG 11 no 100.0 99.6 3.448 3.463 0.014 10 0 no 0.175 0 0
stop_
save_
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