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 |
|
|
575879 |
2m6k   |
19143 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1.541
_Stereo_assign_list.Total_e_high_states 109.820
_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 39 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 21 8 no 0.000 0 0
1 47 VAL QG 26 no 100.0 98.8 3.529 3.572 0.042 16 11 no 0.236 0 0
1 51 VAL QG 31 no 100.0 90.5 0.020 0.022 0.002 8 2 no 0.159 0 0
1 58 LEU QD 21 no 100.0 95.0 2.172 2.286 0.114 19 15 no 0.293 0 0
1 64 VAL QG 17 no 90.0 50.0 0.000 0.000 0.000 21 17 no 0.025 0 0
1 76 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 LEU QD 37 no 100.0 98.4 4.128 4.195 0.067 5 4 no 0.293 0 0
1 89 VAL QG 20 no 100.0 99.7 9.686 9.713 0.027 19 12 no 0.119 0 0
1 95 LEU QD 24 no 100.0 32.3 0.018 0.056 0.038 17 11 no 0.198 0 0
1 108 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 17 10 no 0.000 0 0
1 127 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 129 LEU QD 29 no 100.0 90.6 0.086 0.095 0.009 9 3 no 0.077 0 0
1 140 LEU QD 27 no 100.0 81.4 0.414 0.508 0.094 14 8 no 0.344 0 0
1 156 LEU QD 32 no 100.0 100.0 2.873 2.873 0.000 8 3 no 0.000 0 0
1 177 LEU QD 28 no 100.0 95.9 1.157 1.207 0.050 11 5 no 0.176 0 0
1 186 LEU QD 12 no 100.0 100.0 0.122 0.122 0.000 22 15 no 0.009 0 0
1 191 VAL QG 4 no 100.0 98.9 5.632 5.696 0.064 32 19 no 0.253 0 0
1 195 VAL QG 19 no 100.0 99.8 4.819 4.828 0.009 19 10 no 0.110 0 0
1 205 LEU QD 2 no 100.0 97.6 4.996 5.118 0.122 34 20 no 0.300 0 0
1 216 LEU QD 3 no 100.0 99.8 1.737 1.741 0.003 33 29 no 0.072 0 0
1 219 LEU QD 14 no 100.0 86.8 0.545 0.628 0.083 22 19 no 0.261 0 0
1 223 LEU QD 13 no 100.0 98.8 11.832 11.976 0.144 22 18 no 0.350 0 0
1 226 LEU QD 22 no 100.0 99.4 2.123 2.137 0.014 17 9 no 0.123 0 0
1 230 LEU QD 34 no 100.0 94.4 0.474 0.502 0.028 7 3 no 0.142 0 0
1 250 LEU QD 30 no 100.0 99.6 2.629 2.639 0.010 8 2 no 0.185 0 0
1 254 LEU QD 16 no 100.0 99.8 3.689 3.697 0.008 21 14 no 0.096 0 0
1 259 LEU QD 6 no 100.0 98.1 6.241 6.358 0.118 32 26 no 0.294 0 0
1 261 LEU QD 8 no 100.0 99.8 11.122 11.149 0.027 29 18 no 0.182 0 0
1 277 LEU QD 35 no 100.0 100.0 0.002 0.002 0.000 7 5 no 0.000 0 0
1 278 LEU QD 11 no 100.0 99.9 7.774 7.782 0.008 27 19 no 0.103 0 0
1 281 LEU QD 1 no 100.0 94.7 1.991 2.102 0.111 34 20 no 0.341 0 0
1 284 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 27 18 no 0.000 0 0
1 289 VAL QG 5 no 100.0 100.0 1.330 1.330 0.000 32 23 no 0.000 0 0
1 292 LEU QD 9 no 100.0 97.7 4.473 4.578 0.105 28 22 no 0.232 0 0
1 299 LEU QD 18 yes 93.3 64.0 0.123 0.193 0.069 21 18 no 0.400 0 0
1 307 VAL QG 7 no 100.0 100.0 6.063 6.063 0.000 31 29 no 0.028 0 0
1 311 LEU QD 25 no 100.0 99.4 5.339 5.369 0.030 17 13 no 0.185 0 0
1 314 LEU QD 33 no 100.0 88.8 1.140 1.284 0.144 8 6 no 0.294 0 0
stop_
save_
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