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 |
|
|
544819 |
2leh   |
17711 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2leh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 32
_Stereo_assign_list.Total_e_low_states 0.430
_Stereo_assign_list.Total_e_high_states 137.559
_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 12 GLN QE 41 no 6.3 100.0 0.028 0.028 0.000 1 0 no 0.005 0 0
1 13 VAL QG 17 no 90.6 99.0 0.568 0.574 0.006 23 3 no 0.249 0 0
1 19 VAL QG 13 no 100.0 100.0 1.990 1.990 0.000 25 2 no 0.001 0 0
1 23 VAL QG 19 no 100.0 100.0 2.280 2.280 0.000 22 4 no 0.056 0 0
1 39 VAL QG 9 no 100.0 99.8 8.702 8.720 0.018 30 0 no 0.254 0 0
1 55 LEU QD 8 no 100.0 99.8 8.065 8.078 0.013 32 7 no 0.158 0 0
1 56 GLY QA 36 no 25.0 44.8 0.003 0.006 0.003 8 0 no 0.270 0 0
1 66 GLY QA 33 no 0.0 0.0 0.000 0.027 0.027 12 0 no 0.215 0 0
1 78 VAL QG 32 no 56.3 100.0 0.064 0.064 0.000 13 0 no 0.023 0 0
1 81 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LEU QD 21 no 100.0 99.9 8.467 8.472 0.005 20 0 no 0.246 0 0
1 86 LEU QD 6 no 100.0 99.6 4.561 4.578 0.017 32 4 no 0.157 0 0
1 89 VAL QG 4 no 100.0 99.3 9.869 9.941 0.072 37 5 no 0.283 0 0
1 97 VAL QG 11 no 100.0 99.9 14.228 14.241 0.012 27 6 no 0.158 0 0
1 100 VAL QG 7 no 100.0 99.8 8.208 8.223 0.015 32 5 no 0.140 0 0
1 101 LEU QD 30 no 100.0 99.8 5.843 5.853 0.009 14 3 no 0.115 0 0
1 104 LEU QD 14 no 100.0 99.0 2.883 2.911 0.028 25 8 no 0.257 0 0
1 109 GLY QA 35 no 96.9 86.6 0.026 0.030 0.004 8 0 no 0.267 0 0
1 117 LEU QD 34 no 78.1 99.2 0.255 0.257 0.002 12 2 no 0.146 0 0
1 118 GLY QA 37 no 100.0 100.0 0.011 0.011 0.000 7 0 no 0.177 0 0
1 121 LEU QD 27 no 100.0 99.9 8.028 8.033 0.005 16 7 no 0.106 0 0
1 124 LEU QD 39 no 96.9 100.0 2.831 2.832 0.001 5 1 no 0.116 0 0
1 125 LEU QD 3 no 100.0 99.9 7.330 7.335 0.006 41 15 no 0.126 0 0
1 128 LEU QD 2 no 100.0 99.4 2.356 2.369 0.013 41 8 no 0.175 0 0
1 132 LEU QD 20 no 62.5 99.9 1.616 1.617 0.001 21 3 no 0.106 0 0
1 133 LEU QD 18 no 100.0 100.0 6.795 6.797 0.002 22 0 no 0.061 0 0
1 139 LEU QD 15 no 100.0 98.7 1.032 1.046 0.014 23 0 no 0.351 0 0
1 143 LEU QD 5 no 100.0 100.0 3.905 3.905 0.000 33 7 no 0.055 0 0
1 150 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 152 LEU QD 26 no 93.8 100.0 0.974 0.974 0.000 16 0 no 0.000 0 0
1 153 LEU QD 28 no 84.4 97.9 0.144 0.147 0.003 14 0 no 0.139 0 0
1 154 VAL QG 16 no 96.9 99.5 2.569 2.581 0.012 23 2 no 0.185 0 0
1 162 VAL QG 22 no 53.1 23.1 0.012 0.054 0.042 19 3 no 0.361 0 0
1 165 LEU QD 29 no 100.0 98.7 0.719 0.729 0.009 14 3 no 0.236 0 0
1 167 LEU QD 42 no 34.4 99.5 0.372 0.374 0.002 1 1 no 0.090 0 0
1 168 LEU QD 31 no 100.0 99.6 4.218 4.237 0.018 14 7 no 0.174 0 0
1 171 LEU QD 1 no 100.0 99.7 5.653 5.669 0.016 43 14 no 0.156 0 0
1 172 VAL QG 10 no 100.0 98.1 1.109 1.130 0.021 27 6 no 0.164 0 0
1 181 LEU QD 25 no 100.0 99.8 4.862 4.872 0.010 17 1 no 0.138 0 0
1 187 LEU QD 24 no 15.6 97.9 0.108 0.110 0.002 18 0 no 0.173 0 0
2 14 LEU QD 23 no 100.0 98.2 0.851 0.866 0.015 19 4 no 0.219 0 0
2 22 VAL QG 12 no 100.0 99.9 5.595 5.600 0.005 25 1 no 0.106 0 0
stop_
save_
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