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 |
|
|
569901 |
2rsv   |
11506 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 18
_Stereo_assign_list.Total_e_low_states 0.042
_Stereo_assign_list.Total_e_high_states 338.374
_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 32 VAL QG 24 no 100.0 100.0 2.204 2.204 0.000 27 8 no 0.009 0 0
1 46 VAL QG 3 no 100.0 100.0 7.683 7.683 0.000 56 12 no 0.010 0 0
1 48 LEU QD 45 no 94.4 100.0 3.272 3.272 0.000 9 6 no 0.009 0 0
1 60 LEU QD 33 no 100.0 100.0 4.691 4.691 0.000 22 3 no 0.000 0 0
1 69 VAL QG 39 no 100.0 100.0 2.887 2.887 0.000 17 1 no 0.011 0 0
1 76 VAL QG 21 no 100.0 100.0 9.386 9.386 0.000 30 2 no 0.006 0 0
1 77 VAL QG 4 no 100.0 100.0 8.569 8.569 0.000 54 14 no 0.036 0 0
1 79 VAL QG 34 no 100.0 100.0 6.595 6.596 0.000 22 6 no 0.020 0 0
1 87 LEU QD 28 no 100.0 100.0 8.036 8.036 0.000 25 2 no 0.002 0 0
1 91 LEU QD 27 no 83.3 100.0 0.802 0.802 0.000 25 0 no 0.005 0 0
1 112 LEU QD 40 no 100.0 100.0 3.172 3.172 0.000 16 6 no 0.008 0 0
1 115 LEU QD 12 no 100.0 100.0 7.261 7.261 0.000 40 13 no 0.014 0 0
1 117 VAL QG 9 no 100.0 100.0 2.544 2.544 0.000 41 7 no 0.009 0 0
1 125 LEU QD 38 no 100.0 100.0 4.361 4.361 0.000 18 0 no 0.007 0 0
1 145 LEU QD 1 no 100.0 98.7 1.481 1.500 0.019 66 31 no 0.115 0 0
1 161 VAL QG 5 no 100.0 100.0 10.598 10.598 0.000 53 15 no 0.041 0 0
1 162 LEU QD 23 no 100.0 100.0 10.186 10.187 0.000 28 10 no 0.018 0 0
1 164 LEU QD 2 no 100.0 100.0 8.216 8.216 0.001 61 47 no 0.024 0 0
1 166 LEU QD 43 no 100.0 100.0 3.505 3.505 0.000 13 9 no 0.025 0 0
1 169 LEU QD 29 no 100.0 100.0 9.273 9.273 0.000 25 12 no 0.012 0 0
1 172 LEU QD 18 no 100.0 100.0 14.578 14.578 0.000 33 10 no 0.012 0 0
1 181 VAL QG 32 no 100.0 100.0 5.342 5.342 0.000 22 0 no 0.023 0 0
1 190 LEU QD 10 no 100.0 100.0 10.262 10.262 0.000 41 15 no 0.005 0 0
1 191 LEU QD 25 no 100.0 100.0 7.214 7.218 0.003 27 9 no 0.081 0 0
1 192 LEU QD 15 no 100.0 100.0 12.169 12.170 0.001 37 20 no 0.036 0 0
1 200 VAL QG 19 no 100.0 99.6 1.641 1.648 0.007 32 25 no 0.086 0 0
1 202 LEU QD 7 no 100.0 100.0 24.209 24.210 0.000 44 9 no 0.024 0 0
1 203 VAL QG 30 no 100.0 100.0 2.928 2.928 0.000 24 10 no 0.017 0 0
1 207 LEU QD 46 no 94.4 100.0 1.188 1.188 0.000 5 0 no 0.013 0 0
1 216 VAL QG 48 no 72.2 100.0 0.359 0.359 0.000 4 0 no 0.000 0 0
1 243 VAL QG 35 no 100.0 100.0 1.922 1.922 0.000 21 0 no 0.005 0 0
1 251 LEU QD 26 no 100.0 100.0 16.516 16.516 0.000 27 15 no 0.006 0 0
1 254 LEU QD 17 no 100.0 100.0 9.759 9.760 0.001 33 4 no 0.028 0 0
1 262 LEU QD 16 no 100.0 100.0 10.741 10.741 0.000 35 10 no 0.004 0 0
1 266 LEU QD 36 no 100.0 100.0 11.596 11.596 0.000 19 2 no 0.018 0 0
1 272 LEU QD 22 no 100.0 100.0 21.516 21.516 0.000 28 9 no 0.036 0 0
1 278 VAL QG 6 no 100.0 100.0 14.907 14.908 0.001 48 8 no 0.060 0 0
1 292 LEU QD 11 no 100.0 100.0 1.473 1.474 0.000 40 1 no 0.026 0 0
1 313 VAL QG 13 no 100.0 100.0 4.611 4.612 0.001 40 16 no 0.051 0 0
1 315 LEU QD 47 no 83.3 100.0 0.120 0.120 0.000 4 0 no 0.000 0 0
1 316 LEU QD 37 no 100.0 100.0 8.003 8.004 0.001 19 6 no 0.038 0 0
1 327 LEU QD 20 no 100.0 100.0 10.214 10.214 0.000 31 14 no 0.003 0 0
1 331 LEU QD 14 no 100.0 100.0 10.506 10.506 0.000 39 15 no 0.012 0 0
1 332 LEU QD 41 no 100.0 99.9 3.919 3.923 0.004 15 8 no 0.089 0 0
1 335 LEU QD 44 no 100.0 100.0 11.889 11.889 0.000 12 3 no 0.016 0 0
1 346 LEU QD 31 no 100.0 100.0 1.995 1.996 0.000 23 18 no 0.036 0 0
1 348 LEU QD 8 no 100.0 100.0 2.696 2.696 0.001 43 26 no 0.018 0 0
1 350 VAL QG 42 no 100.0 100.0 0.700 0.700 0.000 14 3 no 0.016 0 0
1 351 VAL QG 49 no 61.1 100.0 0.636 0.636 0.000 3 0 no 0.003 0 0
stop_
save_
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