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 |
|
|
607924 |
2n3f   |
25138 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 16.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 16.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 80.375
_Stereo_assign_list.Total_e_high_states 1220.121
_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 16 no 100.0 98.3 8.882 9.034 0.153 20 2 no 0.543 0 2
1 5 TYR QD 26 no 100.0 99.5 36.395 36.580 0.185 12 2 no 0.543 0 2
1 5 TYR QE 46 no 100.0 100.0 24.938 24.938 0.000 4 0 no 0.010 0 0
1 9 LEU QD 1 no 100.0 100.0 10.256 10.258 0.002 40 6 no 0.044 0 0
1 12 TYR QD 35 no 100.0 100.0 22.765 22.765 0.000 7 2 no 0.012 0 0
1 12 TYR QE 48 no 100.0 100.0 2.924 2.925 0.001 3 3 no 0.048 0 0
1 14 LEU QD 14 no 100.0 99.7 1.072 1.075 0.003 21 0 no 0.068 0 0
1 18 LEU QD 10 no 100.0 99.1 1.430 1.443 0.013 24 0 no 0.210 0 0
1 20 LEU QD 50 no 10.0 94.9 0.002 0.002 0.000 2 0 no 0.024 0 0
1 22 VAL QG 18 no 100.0 100.0 0.241 0.241 0.000 15 0 no 0.000 0 0
1 23 TYR QD 9 no 100.0 99.9 86.011 86.073 0.062 24 0 no 0.203 0 0
1 23 TYR QE 13 no 100.0 100.0 90.134 90.157 0.023 22 2 no 0.121 0 0
1 25 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 36 PHE QD 12 yes 100.0 99.9 54.210 54.275 0.065 22 1 no 0.203 0 0
1 36 PHE QE 6 yes 100.0 99.9 74.883 74.966 0.083 28 1 no 0.225 0 0
1 40 VAL QG 11 no 100.0 100.0 7.572 7.572 0.000 23 6 no 0.016 0 0
1 42 PHE QD 31 no 100.0 100.0 32.647 32.647 0.000 10 4 no 0.000 0 0
1 42 PHE QE 21 no 100.0 99.9 43.965 43.989 0.023 13 4 no 0.122 0 0
1 47 PHE QD 44 no 100.0 99.8 15.492 15.522 0.030 4 0 no 0.214 0 0
1 47 PHE QE 47 no 100.0 100.0 16.715 16.722 0.007 3 0 no 0.112 0 0
1 52 PHE QD 25 no 0.0 0.0 0.000 0.169 0.169 12 0 no 0.310 0 0
1 52 PHE QE 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 53 PHE QD 24 no 100.0 100.0 36.499 36.512 0.013 12 0 no 0.108 0 0
1 53 PHE QE 23 no 100.0 99.7 34.265 34.363 0.098 12 0 no 0.286 0 0
1 56 LEU QD 15 no 100.0 98.4 4.098 4.165 0.067 20 2 no 0.197 0 0
1 68 VAL QG 36 no 100.0 99.4 1.790 1.801 0.010 6 0 no 0.125 0 0
1 71 LEU QD 4 no 100.0 99.5 4.227 4.248 0.021 30 15 no 0.219 0 0
1 81 VAL QG 34 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.108 0 0
1 83 TYR QD 33 yes 100.0 99.9 27.090 27.107 0.017 8 0 no 0.249 0 0
1 83 TYR QE 49 yes 100.0 100.0 0.556 0.556 0.000 2 0 no 0.000 0 0
1 86 LEU QD 29 no 20.0 75.8 0.094 0.124 0.030 10 0 no 0.226 0 0
1 87 LEU QD 2 no 100.0 79.9 28.856 36.095 7.239 38 6 yes 3.142 8 8
1 97 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LEU QD 41 no 100.0 100.0 2.299 2.299 0.000 4 0 no 0.000 0 0
1 100 PHE QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 PHE QE 39 no 100.0 100.0 16.420 16.420 0.000 4 0 no 0.000 0 0
1 101 TYR QD 37 yes 80.0 73.7 4.129 5.602 1.473 5 1 yes 1.387 8 9
1 101 TYR QE 20 yes 80.0 83.4 10.917 13.089 2.172 14 4 yes 2.336 4 6
1 114 PHE QD 8 yes 100.0 100.0 115.165 115.179 0.014 24 0 no 0.105 0 0
1 114 PHE QE 7 yes 100.0 100.0 134.948 134.977 0.030 24 0 no 0.148 0 0
1 118 VAL QG 3 no 100.0 73.0 22.369 30.645 8.276 37 11 yes 2.043 24 27
1 120 PHE QD 38 no 60.0 36.0 1.193 3.313 2.120 4 0 yes 1.869 12 12
1 120 PHE QE 28 no 60.0 35.2 7.972 22.648 14.676 12 4 yes 2.765 60 72
1 124 VAL QG 22 no 100.0 100.0 0.819 0.819 0.000 12 0 no 0.026 0 0
1 125 PHE QD 17 no 100.0 100.0 88.184 88.197 0.013 20 6 no 0.131 0 0
1 125 PHE QE 19 no 100.0 100.0 55.735 55.739 0.005 14 0 no 0.094 0 0
1 135 LEU QD 5 no 100.0 99.8 9.193 9.209 0.016 28 0 no 0.125 0 0
1 143 VAL QG 27 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.139 0 0
1 145 PHE QD 30 no 60.0 4.6 1.063 23.029 21.966 10 2 yes 3.601 30 32
1 145 PHE QE 32 no 40.0 5.9 1.331 22.620 21.289 8 0 yes 3.550 32 32
stop_
save_
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