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 |
|
|
622574 |
5wbt   |
30314 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wbt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 15.2
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 20.744
_Stereo_assign_list.Total_e_high_states 344.619
_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 1 PHE QD 30 no 100.0 74.2 6.885 9.279 2.394 16 4 yes 2.343 9 17
1 1 PHE QE 46 no 100.0 81.7 7.134 8.727 1.593 10 4 yes 2.479 7 9
1 3 ASN QD 61 no 100.0 99.6 0.149 0.149 0.001 5 0 no 0.090 0 0
1 4 GLN QB 42 no 31.6 98.1 0.032 0.033 0.001 11 2 no 0.088 0 0
1 4 GLN QE 58 no 100.0 96.7 0.107 0.110 0.004 6 2 no 0.256 0 0
1 5 HIS QB 60 no 84.2 99.8 0.833 0.834 0.001 5 0 no 0.127 0 0
1 6 LEU QB 32 no 94.7 84.3 0.011 0.013 0.002 16 6 no 0.378 0 0
1 6 LEU QD 17 no 100.0 93.0 3.446 3.705 0.259 23 10 yes 1.374 2 5
1 7 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 SER QB 52 no 100.0 99.9 3.233 3.235 0.002 9 4 no 0.085 0 0
1 10 HIS QB 51 no 42.1 94.1 0.017 0.019 0.001 9 3 no 0.144 0 0
1 11 LEU QB 24 no 100.0 100.0 0.705 0.705 0.000 19 10 no 0.000 0 0
1 11 LEU QD 4 no 100.0 100.0 7.210 7.210 0.000 42 20 no 0.000 0 0
1 12 VAL QG 3 no 100.0 100.0 15.655 15.655 0.000 45 23 no 0.000 0 0
1 13 GLU QG 34 no 100.0 95.9 2.209 2.303 0.094 14 6 no 0.276 0 0
1 15 LEU QB 22 no 100.0 100.0 0.022 0.022 0.000 20 7 no 0.140 0 0
1 15 LEU QD 1 no 100.0 100.0 18.538 18.538 0.000 58 35 no 0.000 0 0
1 16 TYR QD 21 no 100.0 97.9 13.259 13.540 0.282 20 6 no 0.332 0 0
1 16 TYR QE 45 no 100.0 100.0 13.259 13.259 0.000 10 4 no 0.000 0 0
1 17 LEU QB 15 no 100.0 45.0 0.033 0.074 0.041 23 9 no 0.179 0 0
1 17 LEU QD 16 no 100.0 100.0 0.514 0.514 0.000 23 10 no 0.000 0 0
1 18 VAL QG 2 no 100.0 99.8 18.387 18.416 0.029 48 21 no 0.179 0 0
1 19 CYS QB 20 no 89.5 94.2 0.464 0.493 0.029 21 14 no 0.173 0 0
1 21 GLU QB 47 no 68.4 97.3 0.163 0.167 0.005 9 0 no 0.142 0 0
1 22 ARG QB 28 no 89.5 91.8 0.301 0.328 0.027 17 9 no 0.350 0 0
1 22 ARG QD 38 no 42.1 98.1 0.303 0.309 0.006 13 5 no 0.194 0 0
1 23 GLY QA 54 no 100.0 99.4 2.044 2.057 0.013 8 4 no 0.194 0 0
1 24 PHE QB 10 no 100.0 99.0 1.258 1.271 0.013 34 24 no 0.103 0 0
1 24 PHE QD 6 no 100.0 99.7 28.156 28.237 0.080 38 28 no 0.254 0 0
1 24 PHE QE 25 no 100.0 99.6 16.959 17.033 0.074 19 11 no 0.375 0 0
1 25 PHE QD 66 no 100.0 100.0 1.788 1.788 0.000 2 2 no 0.000 0 0
1 25 PHE QE 53 no 100.0 100.0 1.788 1.788 0.000 8 2 no 0.000 0 0
1 26 TYR QD 12 no 100.0 100.0 24.004 24.004 0.000 28 15 no 0.026 0 0
1 26 TYR QE 19 no 100.0 100.0 23.465 23.465 0.000 21 12 no 0.025 0 0
1 28 ASP QB 23 no 68.4 25.2 2.497 9.902 7.405 19 4 yes 3.650 35 50
1 29 PRO QB 29 no 78.9 83.2 0.713 0.856 0.144 16 0 no 0.693 0 4
1 31 GLU QB 37 no 84.2 50.6 3.856 7.626 3.770 13 4 yes 2.453 13 24
1 33 GLY QA 43 no 52.6 84.8 0.198 0.234 0.035 11 7 no 0.449 0 0
1 34 PRO QB 26 no 36.8 38.8 0.063 0.162 0.099 19 12 no 0.895 0 2
1 34 PRO QD 18 no 78.9 72.9 0.237 0.325 0.088 22 15 no 0.449 0 0
1 38 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 39 VAL QG 7 no 100.0 98.2 9.698 9.877 0.179 36 17 yes 1.055 1 4
1 40 GLU QG 50 no 52.6 49.1 0.434 0.884 0.450 9 3 yes 1.705 3 7
1 41 GLN QE 59 no 100.0 99.6 0.386 0.388 0.001 6 3 no 0.161 0 0
1 41 GLN QG 41 no 94.7 99.0 0.309 0.312 0.003 12 7 no 0.161 0 0
1 42 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 CYS QB 33 no 100.0 100.0 0.354 0.354 0.000 14 6 no 0.000 0 0
1 45 SER QB 36 no 78.9 98.9 0.387 0.391 0.004 13 4 no 0.148 0 0
1 46 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 48 SER QB 35 no 100.0 99.6 2.652 2.661 0.009 13 2 no 0.117 0 0
1 49 LEU QB 31 no 100.0 100.0 1.346 1.346 0.000 16 5 no 0.000 0 0
1 49 LEU QD 14 no 100.0 71.6 3.384 4.724 1.339 26 11 yes 2.425 8 10
1 50 GLU QB 44 no 100.0 96.6 2.635 2.727 0.092 10 3 no 0.258 0 0
1 51 GLN QB 49 no 100.0 99.0 1.617 1.633 0.016 9 2 no 0.215 0 0
1 51 GLN QE 62 no 100.0 99.9 1.052 1.052 0.001 5 2 no 0.102 0 0
1 52 LEU QB 11 no 100.0 97.2 3.024 3.113 0.089 33 19 no 0.264 0 0
1 52 LEU QD 9 no 100.0 91.3 8.156 8.936 0.780 34 11 yes 2.591 3 3
1 53 GLU QB 55 no 100.0 96.0 2.908 3.031 0.122 8 5 no 0.326 0 0
1 53 GLU QG 39 no 100.0 100.0 2.623 2.624 0.001 13 10 no 0.084 0 0
1 54 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 TYR QB 8 no 100.0 88.3 1.550 1.755 0.205 35 27 no 0.255 0 0
1 55 TYR QD 13 no 100.0 99.4 24.494 24.642 0.149 28 17 no 0.255 0 0
1 55 TYR QE 5 no 100.0 97.9 36.346 37.118 0.772 40 15 yes 2.047 2 3
1 56 CYS QB 40 no 89.5 67.2 0.082 0.122 0.040 12 6 no 0.294 0 0
1 57 ASN QB 56 no 57.9 99.6 0.265 0.266 0.001 7 4 no 0.082 0 0
1 57 ASN QD 65 no 100.0 100.0 0.278 0.278 0.000 2 2 no 0.000 0 0
stop_
save_
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