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 |
|
|
636101 |
6nhw   |
30553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nhw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_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 15
_Stereo_assign_list.Total_e_low_states 2.268
_Stereo_assign_list.Total_e_high_states 63.343
_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 VAL QG 16 no 100.0 98.2 4.226 4.302 0.076 2 0 no 0.426 0 0
1 14 VAL QG 8 no 33.3 2.4 0.002 0.101 0.098 3 0 no 0.522 0 1
1 17 VAL QG 38 no 33.3 93.2 0.402 0.431 0.030 1 0 no 0.383 0 0
1 18 VAL QG 15 no 26.7 28.7 0.018 0.061 0.044 2 0 no 0.424 0 0
1 23 VAL QG 37 no 86.7 99.9 0.203 0.204 0.000 1 0 no 0.054 0 0
1 25 VAL QG 7 no 93.3 95.9 3.219 3.356 0.137 3 0 no 0.608 0 3
1 30 LEU QD 36 no 66.7 97.4 1.722 1.768 0.047 1 0 no 0.385 0 0
2 12 VAL QG 14 no 93.3 95.8 3.992 4.165 0.174 2 0 no 0.691 0 3
2 14 VAL QG 35 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.094 0 0
2 17 VAL QG 34 no 20.0 89.4 0.080 0.089 0.009 1 0 no 0.270 0 0
2 23 VAL QG 33 no 53.3 92.0 0.125 0.136 0.011 1 0 no 0.339 0 0
2 25 VAL QG 6 no 100.0 97.6 4.241 4.343 0.102 3 0 no 0.623 0 2
2 30 LEU QD 32 no 60.0 97.5 1.771 1.816 0.045 1 0 no 0.723 0 1
3 12 VAL QG 13 no 100.0 98.1 4.565 4.654 0.088 2 0 no 0.655 0 1
3 14 VAL QG 31 no 6.7 39.7 0.000 0.001 0.000 1 0 no 0.064 0 0
3 17 VAL QG 30 no 13.3 94.0 0.193 0.205 0.012 1 0 no 0.281 0 0
3 23 VAL QG 29 no 66.7 10.4 0.003 0.026 0.023 1 0 no 0.430 0 0
3 25 VAL QG 5 no 80.0 97.0 3.628 3.741 0.113 3 0 no 0.644 0 2
3 30 LEU QD 28 no 73.3 99.4 2.110 2.123 0.013 1 0 no 0.331 0 0
4 12 VAL QG 12 no 80.0 93.2 3.894 4.179 0.286 2 0 no 0.799 0 7
4 14 VAL QG 4 no 46.7 87.3 0.483 0.553 0.070 3 0 no 0.408 0 0
4 17 VAL QG 27 no 26.7 92.5 0.370 0.400 0.030 1 0 no 0.529 0 1
4 18 VAL QG 11 no 33.3 54.9 0.045 0.082 0.037 2 0 no 0.541 0 1
4 23 VAL QG 26 no 53.3 90.6 0.071 0.078 0.007 1 0 no 0.317 0 0
4 25 VAL QG 3 no 100.0 96.7 3.924 4.060 0.136 3 0 no 0.618 0 3
4 30 LEU QD 25 no 73.3 96.5 2.027 2.101 0.074 1 0 no 0.672 0 2
5 12 VAL QG 10 no 100.0 97.4 4.891 5.020 0.129 2 0 no 0.630 0 2
5 14 VAL QG 24 no 6.7 75.7 0.002 0.003 0.001 1 0 no 0.070 0 0
5 17 VAL QG 23 no 6.7 69.9 0.045 0.065 0.020 1 0 no 0.364 0 0
5 23 VAL QG 22 no 46.7 98.3 0.258 0.262 0.005 1 0 no 0.172 0 0
5 25 VAL QG 2 no 80.0 95.8 3.291 3.434 0.143 3 0 no 0.688 0 2
5 30 LEU QD 21 no 46.7 96.8 1.233 1.274 0.041 1 0 no 0.682 0 1
6 12 VAL QG 9 no 100.0 98.3 3.984 4.052 0.068 2 0 no 0.473 0 0
6 14 VAL QG 20 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.067 0 0
6 17 VAL QG 19 no 20.0 87.5 0.244 0.279 0.035 1 0 no 0.391 0 0
6 23 VAL QG 18 no 40.0 89.6 0.232 0.258 0.027 1 0 no 0.342 0 0
6 25 VAL QG 1 no 100.0 97.8 4.135 4.228 0.093 3 0 no 0.490 0 0
6 30 LEU QD 17 no 40.0 97.1 1.446 1.490 0.044 1 0 no 0.392 0 0
stop_
save_
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