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 |
|
|
586391 |
2mnw   |
19910 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mnw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.056
_Stereo_assign_list.Total_e_high_states 89.197
_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 39 LEU QB 53 no 45.0 99.9 0.296 0.296 0.000 12 2 no 0.052 0 0
1 39 LEU QD 65 no 5.0 100.0 0.001 0.001 0.000 8 2 no 0.000 0 0
1 41 PRO QB 59 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.044 0 0
1 43 PHE QB 38 no 10.0 63.3 0.012 0.019 0.007 16 0 no 0.195 0 0
1 44 ASP QB 57 no 60.0 99.8 0.065 0.066 0.000 10 0 no 0.048 0 0
1 45 LEU QB 18 no 95.0 99.9 0.254 0.254 0.000 27 13 no 0.038 0 0
1 45 LEU QD 8 no 100.0 100.0 5.750 5.751 0.000 39 16 no 0.054 0 0
1 47 GLN QB 31 no 100.0 98.0 0.003 0.003 0.000 21 7 no 0.076 0 0
1 48 ASP QB 52 no 100.0 100.0 0.759 0.760 0.000 12 1 no 0.051 0 0
1 49 PRO QB 61 no 80.0 99.6 0.333 0.335 0.001 9 5 no 0.056 0 0
1 50 ASP QB 40 no 100.0 100.0 0.005 0.005 0.000 15 1 no 0.109 0 0
1 51 PHE QB 19 no 100.0 100.0 0.003 0.003 0.000 26 1 no 0.109 0 0
1 52 LEU QB 11 no 100.0 98.0 0.330 0.337 0.007 32 10 no 0.145 0 0
1 52 LEU QD 1 no 100.0 100.0 3.819 3.820 0.000 52 24 no 0.033 0 0
1 54 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 ARG QB 33 no 50.0 100.0 0.094 0.094 0.000 18 0 no 0.000 0 0
1 58 VAL QG 6 no 100.0 100.0 2.964 2.964 0.000 41 4 no 0.017 0 0
1 59 SER QB 51 no 80.0 99.9 0.512 0.512 0.001 13 3 no 0.075 0 0
1 60 TYR QB 43 no 40.0 99.9 0.182 0.183 0.000 14 0 no 0.040 0 0
1 60 TYR QD 76 no 100.0 100.0 11.633 11.633 0.000 5 2 no 0.004 0 0
1 60 TYR QE 86 no 100.0 100.0 12.311 12.311 0.000 3 1 no 0.031 0 0
1 62 ARG QB 37 no 15.0 97.2 0.006 0.006 0.000 17 7 no 0.037 0 0
1 62 ARG QD 82 no 45.0 99.5 0.118 0.119 0.001 4 2 no 0.063 0 0
1 63 VAL QG 10 no 95.0 100.0 1.369 1.369 0.000 33 8 no 0.044 0 0
1 64 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QB 55 no 90.0 99.9 0.288 0.288 0.000 11 1 no 0.045 0 0
1 66 PHE QB 22 no 95.0 39.2 0.000 0.000 0.000 25 2 no 0.042 0 0
1 67 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 5 no 100.0 100.0 8.620 8.620 0.000 44 9 no 0.007 0 0
1 69 TYR QB 32 no 100.0 100.0 0.000 0.000 0.000 19 0 no 0.020 0 0
1 70 PHE QB 13 no 95.0 71.2 0.000 0.001 0.000 30 6 no 0.045 0 0
1 72 GLY QA 27 no 100.0 99.9 0.541 0.541 0.000 23 1 no 0.075 0 0
1 73 SER QB 26 no 100.0 100.0 0.671 0.671 0.000 24 6 no 0.040 0 0
1 75 PHE QD 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 75 PHE QE 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 PHE QB 9 no 100.0 100.0 0.002 0.002 0.000 34 9 no 0.081 0 0
1 78 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 LYS QB 47 no 55.0 98.6 0.012 0.012 0.000 14 6 no 0.050 0 0
1 81 PRO QB 73 no 20.0 58.3 0.015 0.025 0.010 5 0 no 0.169 0 0
1 82 TYR QB 28 no 100.0 99.2 0.002 0.002 0.000 23 2 no 0.068 0 0
1 82 TYR QE 88 no 100.0 100.0 2.156 2.157 0.001 1 0 no 0.070 0 0
1 83 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 84 LEU QB 14 no 100.0 100.0 0.002 0.002 0.000 30 8 no 0.086 0 0
1 84 LEU QD 7 no 100.0 100.0 2.368 2.368 0.000 41 13 no 0.024 0 0
1 85 ARG QB 29 no 10.0 96.2 0.005 0.005 0.000 23 9 no 0.041 0 0
1 85 ARG QD 62 no 100.0 100.0 1.075 1.075 0.000 9 6 no 0.041 0 0
1 85 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 86 LEU QB 20 no 5.0 58.2 0.000 0.001 0.000 26 7 no 0.035 0 0
1 86 LEU QD 16 no 100.0 100.0 2.907 2.907 0.000 29 11 no 0.054 0 0
1 88 LEU QB 35 no 10.0 99.6 0.023 0.023 0.000 17 5 no 0.022 0 0
1 88 LEU QD 2 no 100.0 100.0 8.173 8.173 0.000 47 17 no 0.035 0 0
1 89 PRO QB 60 no 100.0 99.8 0.524 0.525 0.001 9 5 no 0.088 0 0
1 90 GLY QA 45 no 5.0 99.2 0.010 0.010 0.000 14 2 no 0.040 0 0
1 92 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 VAL QG 12 no 100.0 99.9 0.921 0.922 0.001 30 6 no 0.062 0 0
1 94 GLU QB 50 no 55.0 99.3 0.250 0.252 0.002 13 1 no 0.083 0 0
1 95 ASN QB 46 no 50.0 100.0 0.041 0.041 0.000 14 4 no 0.000 0 0
1 96 GLY QA 54 no 35.0 98.4 0.016 0.016 0.000 11 0 no 0.064 0 0
1 97 SER QB 58 no 55.0 100.0 0.102 0.102 0.000 10 1 no 0.019 0 0
1 98 GLU QB 41 no 15.0 99.9 0.083 0.083 0.000 15 2 no 0.026 0 0
1 99 GLN QB 34 no 5.0 97.3 0.004 0.005 0.000 18 2 no 0.035 0 0
1 100 GLY QA 24 no 65.0 100.0 0.099 0.099 0.000 24 2 no 0.000 0 0
1 101 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 TYR QB 63 no 5.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 ASP QB 30 no 40.0 99.7 0.137 0.137 0.000 22 0 no 0.078 0 0
1 105 ASP QB 78 no 95.0 98.3 0.001 0.001 0.000 4 0 no 0.073 0 0
1 106 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 LEU QB 25 no 100.0 97.5 0.329 0.338 0.009 24 6 no 0.094 0 0
1 113 LEU QD 4 no 100.0 100.0 0.865 0.865 0.000 45 14 no 0.001 0 0
1 116 GLU QB 15 no 10.0 92.1 0.004 0.004 0.000 29 6 no 0.047 0 0
1 116 GLU QG 70 no 60.0 99.9 0.009 0.009 0.000 8 4 no 0.016 0 0
1 118 PRO QB 75 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.016 0 0
1 119 GLY QA 36 no 100.0 100.0 1.447 1.448 0.000 17 6 no 0.040 0 0
1 120 GLN QB 23 no 10.0 36.3 0.000 0.001 0.001 25 4 no 0.077 0 0
1 120 GLN QG 69 no 25.0 55.2 0.001 0.002 0.001 8 4 no 0.069 0 0
1 121 HIS QB 56 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 122 PHE QB 21 no 100.0 98.5 0.514 0.521 0.008 26 8 no 0.117 0 0
1 123 GLU QB 68 no 100.0 100.0 0.001 0.001 0.000 8 4 no 0.072 0 0
1 123 GLU QG 67 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 125 LEU QB 17 no 100.0 99.8 0.014 0.014 0.000 27 12 no 0.177 0 0
1 125 LEU QD 3 no 100.0 100.0 6.173 6.173 0.000 47 27 no 0.047 0 0
1 126 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 MET QB 42 no 10.0 97.7 0.004 0.004 0.000 15 5 no 0.033 0 0
1 127 MET QG 66 no 80.0 100.0 0.283 0.283 0.000 8 4 no 0.015 0 0
1 128 LEU QD 39 no 100.0 100.0 2.177 2.178 0.000 16 4 no 0.033 0 0
1 131 LEU QD 49 no 5.0 98.0 0.020 0.020 0.000 13 1 no 0.074 0 0
1 132 LEU QD 44 no 100.0 100.0 7.432 7.432 0.000 14 1 no 0.025 0 0
stop_
save_
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