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 |
|
|
575090 |
2lzu   |
18778 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lzu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 47.5
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.280
_Stereo_assign_list.Total_e_high_states 175.349
_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 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 GLU QB 63 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.001 0 0
1 6 GLU QG 39 yes 100.0 99.3 1.881 1.895 0.014 8 1 no 0.159 0 0
1 8 CYS QB 15 no 100.0 90.0 0.075 0.084 0.008 15 5 no 0.292 0 0
1 11 CYS QB 67 yes 100.0 100.0 0.202 0.202 0.000 4 0 no 0.000 0 0
1 12 GLN QB 47 yes 100.0 99.3 1.027 1.034 0.007 7 0 no 0.119 0 0
1 12 GLN QG 52 yes 100.0 99.0 0.288 0.291 0.003 7 2 no 0.080 0 0
1 13 LYS QB 53 yes 100.0 99.8 0.338 0.339 0.001 7 4 no 0.049 0 0
1 13 LYS QD 70 yes 100.0 99.8 0.983 0.986 0.002 3 1 no 0.093 0 0
1 13 LYS QE 87 no 80.0 99.9 0.014 0.014 0.000 2 1 no 0.226 0 0
1 13 LYS QG 36 yes 100.0 98.2 0.125 0.127 0.002 9 4 no 0.067 0 0
1 15 VAL QG 2 no 100.0 99.9 36.642 36.678 0.037 39 6 no 0.122 0 0
1 16 TYR QB 30 yes 100.0 94.5 0.165 0.175 0.010 10 2 no 0.117 0 0
1 16 TYR QD 74 no 100.0 95.7 0.009 0.010 0.000 3 2 no 0.117 0 0
1 17 PRO QB 69 no 100.0 100.0 0.011 0.011 0.000 4 1 no 0.000 0 0
1 17 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 PRO QG 73 yes 100.0 100.0 0.502 0.502 0.000 3 2 no 0.000 0 0
1 18 MET QB 83 yes 100.0 99.7 0.405 0.406 0.001 2 0 no 0.043 0 0
1 18 MET QG 48 no 100.0 100.0 0.002 0.002 0.000 7 1 no 0.000 0 0
1 19 GLU QB 25 yes 100.0 81.2 0.165 0.203 0.038 12 4 no 0.069 0 0
1 19 GLU QG 40 yes 100.0 99.8 1.485 1.487 0.002 8 2 no 0.079 0 0
1 20 ARG QB 16 yes 100.0 75.9 5.525 7.277 1.752 15 7 no 0.158 0 0
1 20 ARG QD 32 no 90.0 99.7 0.028 0.028 0.000 10 7 no 0.343 0 0
1 20 ARG QG 17 yes 100.0 64.6 0.550 0.850 0.301 15 9 no 0.149 0 0
1 21 LEU QB 24 yes 100.0 100.0 1.805 1.805 0.000 12 4 no 0.022 0 0
1 21 LEU QD 4 no 100.0 99.7 4.100 4.111 0.011 23 9 no 0.088 0 0
1 22 VAL QG 7 no 100.0 100.0 10.333 10.336 0.003 16 0 no 0.068 0 0
1 24 ASP QB 46 yes 100.0 96.1 0.617 0.642 0.025 7 0 no 0.254 0 0
1 25 LYS QB 51 yes 90.0 91.9 0.154 0.167 0.013 7 2 no 0.251 0 0
1 25 LYS QD 99 no 50.0 99.0 0.355 0.359 0.004 1 0 yes 1.012 1 4
1 25 LYS QG 58 yes 100.0 98.3 0.341 0.347 0.006 6 3 no 0.149 0 0
1 26 LEU QB 6 yes 100.0 99.2 1.122 1.131 0.009 17 5 no 0.100 0 0
1 26 LEU QD 8 no 100.0 100.0 14.768 14.772 0.004 16 3 no 0.062 0 0
1 27 ILE QG 29 no 100.0 91.7 0.096 0.105 0.009 10 1 no 0.345 0 0
1 28 PHE QB 18 yes 100.0 100.0 0.446 0.446 0.000 14 5 no 0.000 0 0
1 28 PHE QD 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 PHE QE 98 no 100.0 97.3 0.016 0.016 0.000 1 0 no 0.141 0 0
1 29 HIS QB 45 yes 100.0 97.7 0.218 0.223 0.005 7 0 no 0.087 0 0
1 30 ASN QB 55 no 100.0 99.9 0.099 0.099 0.000 6 0 no 0.385 0 0
1 31 SER QB 68 no 100.0 40.9 0.004 0.009 0.006 4 1 no 0.127 0 0
1 32 CYS QB 38 yes 100.0 99.7 2.469 2.476 0.008 8 1 no 0.087 0 0
1 33 PHE QB 23 yes 100.0 99.7 0.726 0.728 0.002 12 3 no 0.055 0 0
1 33 PHE QD 72 no 100.0 99.6 0.026 0.026 0.000 3 2 no 0.230 0 0
1 33 PHE QE 97 no 100.0 90.6 0.005 0.006 0.001 1 0 no 0.100 0 0
1 34 CYS QB 22 no 100.0 87.2 0.049 0.056 0.007 12 1 no 0.242 0 0
1 35 CYS QB 19 yes 100.0 99.5 2.332 2.345 0.013 13 2 no 0.124 0 0
1 36 LYS QB 44 no 100.0 85.1 0.042 0.049 0.007 7 0 no 0.184 0 0
1 36 LYS QD 42 yes 100.0 100.0 1.191 1.191 0.000 8 4 no 0.020 0 0
1 36 LYS QE 64 yes 100.0 97.8 0.823 0.841 0.018 5 4 no 0.162 0 0
1 36 LYS QG 50 yes 100.0 71.3 0.991 1.391 0.400 7 2 no 0.162 0 0
1 37 HIS QB 82 yes 100.0 99.7 0.271 0.272 0.001 2 0 no 0.045 0 0
1 38 CYS QB 43 yes 100.0 98.5 1.628 1.652 0.025 7 0 no 0.138 0 0
1 39 HIS QB 81 yes 100.0 100.0 0.521 0.521 0.000 2 0 no 0.000 0 0
1 41 LYS QB 62 yes 100.0 97.1 0.264 0.272 0.008 5 1 no 0.141 0 0
1 41 LYS QD 96 yes 100.0 99.9 0.868 0.869 0.001 1 0 no 0.091 0 0
1 41 LYS QG 95 no 70.0 97.5 0.086 0.088 0.002 1 0 no 0.579 0 1
1 42 LEU QB 35 yes 100.0 100.0 1.738 1.738 0.000 9 3 no 0.016 0 0
1 42 LEU QD 1 no 100.0 97.6 31.008 31.756 0.748 40 13 yes 0.724 0 10
1 43 SER QB 61 yes 100.0 93.6 0.249 0.266 0.017 5 1 no 0.157 0 0
1 44 LEU QB 31 yes 100.0 93.3 1.249 1.339 0.090 10 5 no 0.173 0 0
1 44 LEU QD 3 no 100.0 97.9 15.972 16.315 0.343 24 10 no 0.299 0 0
1 46 SER QB 60 yes 100.0 99.7 0.268 0.269 0.001 5 1 no 0.046 0 0
1 47 TYR QB 12 yes 100.0 97.6 0.345 0.353 0.008 15 3 no 0.108 0 0
1 47 TYR QD 86 no 90.0 35.4 0.002 0.007 0.004 2 1 no 0.131 0 0
1 50 LEU QB 14 yes 100.0 96.4 0.275 0.285 0.010 15 4 no 0.090 0 0
1 50 LEU QD 5 no 100.0 97.5 3.418 3.504 0.087 20 6 no 0.128 0 0
1 51 HIS QB 80 yes 100.0 100.0 0.716 0.717 0.000 2 0 no 0.050 0 0
1 52 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 21 yes 100.0 98.7 0.190 0.192 0.002 13 3 no 0.075 0 0
1 53 GLU QG 57 yes 100.0 99.0 0.259 0.262 0.003 6 2 no 0.070 0 0
1 54 PHE QB 26 yes 100.0 94.5 0.168 0.177 0.010 11 3 no 0.070 0 0
1 54 PHE QD 85 no 90.0 42.9 0.005 0.012 0.007 2 1 no 0.201 0 0
1 55 TYR QB 34 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.031 0 0
1 55 TYR QD 84 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 56 CYS QB 27 no 100.0 63.2 1.475 2.335 0.860 11 4 yes 0.706 0 16
1 57 LYS QB 78 yes 100.0 100.0 0.105 0.105 0.000 2 0 no 0.000 0 0
1 57 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LYS QG 33 no 40.0 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 58 PRO QB 56 no 100.0 89.1 0.065 0.073 0.008 6 2 no 0.123 0 0
1 58 PRO QD 54 yes 100.0 94.7 0.184 0.195 0.010 7 5 no 0.093 0 0
1 58 PRO QG 59 yes 100.0 98.9 0.593 0.600 0.006 6 4 no 0.093 0 0
1 59 HIS QB 20 yes 100.0 99.9 2.364 2.366 0.002 13 3 no 0.060 0 0
1 60 PHE QB 10 no 100.0 98.7 0.048 0.049 0.001 15 2 no 0.243 0 0
1 60 PHE QD 71 no 100.0 99.8 0.049 0.049 0.000 3 2 no 0.243 0 0
1 61 GLN QB 28 no 100.0 71.3 0.473 0.663 0.190 11 6 no 0.467 0 0
1 61 GLN QG 41 no 60.0 65.8 0.133 0.202 0.069 8 3 yes 0.726 0 5
1 62 GLN QB 37 yes 100.0 99.0 1.221 1.233 0.013 8 1 no 0.120 0 0
1 62 GLN QG 49 no 70.0 97.8 0.001 0.001 0.000 7 2 no 0.065 0 0
1 63 LEU QB 13 no 100.0 99.2 0.090 0.090 0.001 15 4 no 0.299 0 0
1 63 LEU QD 11 no 100.0 99.8 9.402 9.416 0.015 15 3 no 0.137 0 0
1 64 PHE QB 9 yes 100.0 99.4 0.804 0.809 0.005 16 7 no 0.072 0 0
1 64 PHE QD 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 PHE QE 93 no 100.0 83.6 0.011 0.013 0.002 1 0 no 0.049 0 0
1 65 LYS QB 77 no 40.0 20.0 0.000 0.002 0.001 2 0 no 0.067 0 0
1 65 LYS QG 76 no 50.0 16.7 0.000 0.002 0.002 2 0 no 0.113 0 0
1 68 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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