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 |
|
|
628277 |
5xr1   |
36097 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xr1
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 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.206
_Stereo_assign_list.Total_e_high_states 190.904
_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 23 LYS QB 79 no 85.0 99.1 1.840 1.857 0.017 1 0 no 0.334 0 0
1 23 LYS QG 78 no 60.0 97.8 0.652 0.667 0.015 1 0 no 0.285 0 0
1 24 SER QB 77 no 20.0 82.3 0.036 0.043 0.008 1 0 no 0.218 0 0
1 45 HIS QB 33 no 95.0 0.0 0.000 0.009 0.009 10 6 no 0.165 0 0
1 46 LYS QB 31 no 100.0 0.0 0.000 0.030 0.030 10 4 no 0.722 0 1
1 46 LYS QD 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 46 LYS QE 16 no 90.0 97.8 1.660 1.698 0.037 14 8 no 0.722 0 1
1 46 LYS QG 30 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.235 0 0
1 47 VAL QG 9 no 100.0 99.8 3.099 3.106 0.007 21 2 no 0.152 0 0
1 48 ARG QD 73 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.272 0 0
1 54 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 LEU QD 2 no 100.0 99.4 8.721 8.777 0.055 34 10 no 0.340 0 0
1 55 GLU QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 55 GLU QG 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.122 0 0
1 56 ARG QG 29 no 100.0 0.0 0.000 0.026 0.026 10 4 no 0.274 0 0
1 58 GLU QB 17 no 100.0 60.8 0.048 0.079 0.031 13 4 no 0.275 0 0
1 61 VAL QG 13 no 100.0 99.9 2.740 2.741 0.002 17 10 no 0.141 0 0
1 62 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 62 PRO QG 58 no 60.0 88.6 0.011 0.012 0.001 6 4 no 0.068 0 0
1 67 ILE QG 47 no 95.0 100.0 0.322 0.322 0.000 7 1 no 0.020 0 0
1 77 LEU QB 25 no 100.0 100.0 1.337 1.337 0.000 11 3 no 0.053 0 0
1 77 LEU QD 12 no 100.0 100.0 14.928 14.930 0.002 17 5 no 0.109 0 0
1 79 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 81 VAL QG 3 no 100.0 99.7 19.504 19.562 0.058 30 7 no 0.380 0 0
1 82 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 40 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.185 0 0
1 84 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 84 PRO QD 39 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.156 0 0
1 84 PRO QG 46 no 100.0 99.4 1.455 1.463 0.009 7 0 no 0.171 0 0
1 85 SER QB 23 no 100.0 0.0 0.000 0.030 0.030 12 6 no 0.322 0 0
1 86 LYS QG 53 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.144 0 0
1 88 GLU QB 19 no 5.0 0.0 0.000 0.136 0.136 12 2 no 0.439 0 0
1 88 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 89 ILE QG 24 no 100.0 100.0 0.184 0.184 0.000 11 2 no 0.000 0 0
1 91 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASP QB 65 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.199 0 0
1 94 ARG QD 76 no 5.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 95 LYS QD 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 95 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 VAL QG 10 no 100.0 100.0 9.906 9.907 0.001 20 1 no 0.076 0 0
1 104 VAL QG 1 no 100.0 98.7 21.282 21.558 0.276 36 10 no 0.578 0 4
1 106 GLN QB 51 no 100.0 99.8 0.920 0.921 0.002 6 0 no 0.071 0 0
1 106 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 GLN QG 54 no 100.0 0.0 0.000 0.011 0.011 6 2 no 0.279 0 0
1 107 GLU QB 22 no 100.0 99.0 0.903 0.913 0.009 12 6 no 0.209 0 0
1 107 GLU QG 43 no 0.0 0.0 0.000 0.037 0.037 8 4 no 0.322 0 0
1 108 PRO QB 34 no 100.0 71.5 0.030 0.043 0.012 9 2 no 0.189 0 0
1 108 PRO QD 35 no 100.0 99.3 1.303 1.312 0.009 9 4 no 0.209 0 0
1 108 PRO QG 61 no 100.0 99.6 0.353 0.354 0.001 5 0 no 0.103 0 0
1 110 ASP QB 50 no 100.0 0.0 0.000 0.081 0.081 7 4 no 0.352 0 0
1 111 TYR QB 21 no 100.0 99.9 1.295 1.295 0.001 12 5 no 0.116 0 0
1 112 GLU QB 42 no 100.0 98.5 1.053 1.069 0.016 8 2 no 0.188 0 0
1 112 GLU QG 28 no 100.0 100.0 0.074 0.074 0.000 10 4 no 0.000 0 0
1 113 VAL QG 4 no 100.0 100.0 10.409 10.413 0.004 29 8 no 0.139 0 0
1 114 SER QB 27 no 100.0 0.0 0.000 0.011 0.011 10 2 no 0.207 0 0
1 115 VAL QG 6 no 100.0 98.5 17.673 17.938 0.265 27 7 no 0.378 0 0
1 116 LYS QB 14 no 100.0 99.5 1.646 1.654 0.008 14 2 no 0.155 0 0
1 116 LYS QD 26 no 95.0 98.2 2.299 2.340 0.041 10 2 no 0.454 0 0
1 116 LYS QG 38 no 100.0 99.6 2.832 2.844 0.012 8 0 no 0.286 0 0
1 117 PHE QB 20 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.127 0 0
1 118 ASN QB 57 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.089 0 0
1 118 ASN QD 56 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.199 0 0
1 119 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 120 GLU QB 45 no 100.0 96.2 0.334 0.347 0.013 7 0 no 0.185 0 0
1 120 GLU QG 37 no 100.0 99.8 0.529 0.530 0.001 8 0 no 0.074 0 0
1 121 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 123 PRO QB 49 no 100.0 98.8 1.705 1.726 0.021 7 2 no 0.266 0 0
1 123 PRO QD 18 no 65.0 97.9 0.220 0.225 0.005 12 2 no 0.147 0 0
1 123 PRO QG 48 no 95.0 90.7 1.344 1.483 0.139 7 2 no 0.611 0 8
1 124 ASP QB 36 no 100.0 0.0 0.000 0.074 0.074 8 0 no 0.479 0 0
1 125 SER QB 8 no 100.0 91.3 4.538 4.973 0.435 21 1 yes 0.645 0 14
1 126 PRO QB 15 no 100.0 98.3 5.964 6.066 0.102 14 5 no 0.271 0 0
1 128 VAL QG 11 no 100.0 97.2 3.281 3.375 0.094 20 7 no 0.352 0 0
1 129 VAL QG 7 no 100.0 100.0 17.281 17.281 0.000 24 6 no 0.054 0 0
1 130 PRO QB 60 no 100.0 99.9 1.722 1.724 0.002 5 0 no 0.146 0 0
1 130 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.054 0 0
1 130 PRO QG 32 no 100.0 0.0 0.000 0.006 0.006 10 6 no 0.195 0 0
1 131 VAL QG 5 no 100.0 100.0 23.247 23.247 0.001 28 4 no 0.073 0 0
stop_
save_
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