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 |
|
|
644172 |
6tir   |
34457 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tir
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 74.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 92.779
_Stereo_assign_list.Total_e_high_states 192.780
_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 3 VAL QG 23 no 80.0 89.0 5.003 5.624 0.621 11 0 yes 1.799 2 5
1 10 LEU QD 2 no 50.0 21.0 1.074 5.114 4.040 27 7 yes 2.401 12 24
1 17 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 26 LEU QD 28 no 60.0 29.6 1.017 3.438 2.421 10 0 yes 2.633 10 19
1 29 LEU QD 35 no 100.0 0.0 0.000 0.106 0.106 6 2 no 0.225 0 0
1 31 LEU QD 25 no 40.0 28.6 1.085 3.791 2.706 11 2 yes 2.562 12 16
1 39 LEU QD 33 no 90.0 82.2 1.788 2.176 0.387 6 0 yes 1.741 1 2
1 54 VAL QG 27 no 60.0 24.1 1.058 4.389 3.332 10 0 yes 1.948 18 28
1 58 LEU QD 32 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 69 LEU QD 19 no 90.0 63.4 0.312 0.492 0.180 15 4 yes 1.015 1 1
1 81 LEU QD 31 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.222 0 0
1 87 VAL QG 29 no 0.0 0.0 0.000 0.012 0.012 10 8 no 0.224 0 0
1 95 LEU QD 30 no 80.0 70.9 2.061 2.906 0.844 8 4 yes 1.683 4 4
1 97 LEU QD 7 no 100.0 99.9 10.936 10.951 0.016 21 8 no 0.224 0 0
1 125 LEU QD 17 no 70.0 15.8 0.497 3.141 2.644 17 7 yes 2.496 8 13
1 142 LEU QD 9 no 50.0 0.7 0.046 6.100 6.054 20 8 yes 2.757 15 24
1 143 VAL QG 4 no 50.0 3.1 0.079 2.522 2.442 22 5 yes 1.623 10 18
1 144 LEU QD 18 no 60.0 63.1 4.364 6.918 2.554 17 8 yes 2.454 5 7
1 150 LEU QD 16 no 60.0 41.9 1.685 4.020 2.335 17 5 yes 2.089 7 10
1 164 VAL QG 26 no 100.0 0.0 0.000 0.066 0.066 10 0 no 0.501 0 1
1 171 VAL QG 24 no 70.0 48.0 5.314 11.066 5.752 11 2 yes 2.120 10 13
1 180 LEU QD 21 no 70.0 35.1 3.482 9.931 6.450 14 3 yes 2.286 38 44
1 184 VAL QG 13 no 60.0 25.6 3.321 12.970 9.648 17 0 yes 2.509 26 37
1 196 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 198 VAL QG 38 no 100.0 99.9 2.383 2.385 0.002 3 0 no 0.153 0 0
1 206 VAL QG 6 yes 80.0 67.6 12.467 18.450 5.983 21 5 yes 2.881 17 24
1 208 LEU QD 15 no 60.0 31.9 1.690 5.303 3.613 17 4 yes 2.044 8 15
1 237 VAL QG 14 no 90.0 80.6 10.513 13.049 2.536 17 1 yes 1.882 5 8
1 242 LEU QD 11 yes 80.0 64.0 3.996 6.245 2.250 18 4 yes 2.227 10 11
1 245 LEU QD 36 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.000 0 0
1 257 LEU QD 22 no 60.0 22.4 1.547 6.913 5.366 14 9 yes 2.514 11 12
1 259 LEU QD 8 no 80.0 53.5 3.668 6.855 3.186 21 9 yes 2.097 11 19
1 262 LEU QD 5 no 70.0 22.4 0.855 3.825 2.970 22 8 yes 2.577 16 24
1 263 LEU QD 1 no 100.0 88.5 8.138 9.200 1.062 29 13 yes 1.728 3 8
1 268 VAL QG 3 no 70.0 47.9 1.990 4.153 2.164 24 4 yes 2.312 8 11
1 275 LEU QD 12 no 70.0 56.6 7.589 13.400 5.811 18 5 yes 2.117 16 18
1 277 LEU QD 10 no 100.0 0.0 0.000 0.608 0.608 20 12 yes 1.007 1 4
1 279 LEU QD 20 no 50.0 53.1 1.398 2.630 1.233 15 7 yes 1.738 6 6
1 284 LEU QD 37 no 60.0 16.1 0.646 4.018 3.373 5 0 yes 2.379 9 14
stop_
save_
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