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 |
|
|
602823 |
2n9o   |
25913 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 42.6
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 11.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.252
_Stereo_assign_list.Total_e_high_states 105.717
_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 2 SER QB 60 no 45.0 2.2 0.011 0.496 0.485 1 0 yes 1.078 4 12
1 5 GLU QB 53 no 50.0 0.1 0.000 0.217 0.216 3 1 yes 0.656 0 10
1 5 GLU QG 61 no 50.0 1.1 0.002 0.216 0.214 1 1 no 0.039 0 0
1 7 SER QB 55 no 95.0 98.4 0.021 0.021 0.000 2 0 no 0.371 0 0
1 8 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 8 PRO QD 39 no 40.0 37.1 0.151 0.406 0.256 7 5 yes 1.409 1 5
1 8 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 HIS QB 37 yes 100.0 87.5 0.193 0.220 0.028 7 3 no 0.462 0 0
1 10 PRO QB 43 no 55.0 34.9 0.017 0.048 0.031 6 1 no 0.486 0 0
1 10 PRO QD 32 no 65.0 38.6 0.158 0.409 0.251 8 6 no 0.462 0 0
1 10 PRO QG 54 yes 85.0 94.6 0.250 0.264 0.014 3 2 no 0.198 0 0
1 11 GLY QA 35 yes 100.0 99.2 0.462 0.466 0.004 7 0 no 0.083 0 0
1 12 ARG QB 23 yes 100.0 99.4 1.307 1.315 0.008 11 4 no 0.189 0 0
1 12 ARG QD 10 yes 100.0 97.9 0.771 0.788 0.017 16 9 no 0.189 0 0
1 12 ARG QG 29 no 70.0 43.6 0.008 0.018 0.010 9 4 no 0.215 0 0
1 13 TYR QB 1 yes 100.0 78.0 3.185 4.085 0.901 27 5 no 0.081 0 0
1 14 PHE QB 21 yes 100.0 93.7 3.529 3.764 0.235 11 3 no 0.115 0 0
1 15 CYS QB 12 yes 100.0 99.3 1.417 1.426 0.009 14 2 no 0.112 0 0
1 16 HIS QB 15 yes 100.0 99.7 5.239 5.253 0.014 13 1 no 0.115 0 0
1 17 CYS QB 27 no 75.0 23.1 0.005 0.020 0.015 10 4 no 0.225 0 0
1 18 CYS QB 18 no 100.0 100.0 0.015 0.015 0.000 12 4 no 0.000 0 0
1 19 SER QB 34 yes 100.0 98.8 0.731 0.740 0.009 7 0 no 0.108 0 0
1 20 VAL QG 4 no 100.0 99.8 6.310 6.321 0.011 20 8 no 0.109 0 0
1 21 GLU QB 45 yes 100.0 69.1 0.771 1.116 0.345 6 2 no 0.000 0 0
1 21 GLU QG 20 no 65.0 45.2 0.166 0.368 0.202 11 2 yes 0.666 0 14
1 22 ILE QG 9 yes 100.0 99.6 2.987 3.000 0.013 16 6 no 0.103 0 0
1 23 VAL QG 25 no 100.0 99.8 9.124 9.138 0.014 10 3 no 0.121 0 0
1 24 PRO QB 7 yes 100.0 94.0 0.311 0.331 0.020 17 5 no 0.167 0 0
1 24 PRO QD 2 yes 100.0 99.8 3.337 3.343 0.006 23 12 no 0.101 0 0
1 24 PRO QG 8 yes 100.0 99.9 4.266 4.270 0.004 16 5 no 0.076 0 0
1 25 ARG QB 26 yes 100.0 76.5 0.134 0.175 0.041 10 4 no 0.243 0 0
1 25 ARG QD 16 no 100.0 69.7 0.039 0.055 0.017 13 6 no 0.428 0 0
1 25 ARG QG 44 no 75.0 18.7 0.005 0.028 0.023 6 2 no 0.209 0 0
1 26 LEU QB 38 no 100.0 100.0 0.022 0.022 0.000 7 4 no 0.000 0 0
1 26 LEU QD 13 no 100.0 92.2 7.390 8.016 0.626 14 6 yes 1.126 2 18
1 27 PRO QB 57 yes 100.0 75.4 0.263 0.348 0.085 2 2 no 0.301 0 0
1 27 PRO QD 47 no 100.0 13.3 0.046 0.348 0.302 6 6 no 0.301 0 0
1 27 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 ASP QB 46 no 5.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 TYR QB 59 no 100.0 100.0 0.069 0.069 0.000 1 0 no 0.317 0 0
1 30 ILE QG 22 no 95.0 65.9 0.268 0.407 0.139 11 4 no 0.291 0 0
1 31 CYS QB 6 no 60.0 3.2 0.064 1.993 1.930 18 2 yes 0.695 0 20
1 32 PRO QB 56 no 100.0 100.0 0.028 0.028 0.000 2 1 no 0.163 0 0
1 32 PRO QD 3 yes 100.0 84.2 7.021 8.334 1.313 21 9 no 0.188 0 0
1 32 PRO QG 31 no 100.0 100.0 0.004 0.004 0.000 8 4 no 0.000 0 0
1 33 ARG QB 14 yes 100.0 97.4 1.218 1.251 0.033 14 7 no 0.144 0 0
1 33 ARG QD 11 no 60.0 72.5 0.035 0.048 0.013 15 10 no 0.408 0 0
1 33 ARG QG 30 yes 100.0 91.2 0.520 0.571 0.050 9 5 no 0.188 0 0
1 34 CYS QB 48 no 20.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 GLU QB 33 yes 100.0 99.2 0.379 0.382 0.003 7 0 no 0.071 0 0
1 35 GLU QG 51 no 35.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 SER QB 19 yes 100.0 99.7 2.433 2.440 0.007 12 6 no 0.111 0 0
1 37 GLY QA 41 no 100.0 100.0 0.022 0.022 0.000 6 0 no 0.000 0 0
1 38 PHE QB 24 no 100.0 96.1 0.027 0.028 0.001 10 1 no 0.196 0 0
1 39 ILE QG 17 no 100.0 100.0 0.026 0.026 0.000 12 0 no 0.000 0 0
1 40 GLU QB 36 yes 100.0 90.7 7.121 7.853 0.732 7 2 yes 1.099 3 20
1 40 GLU QG 40 no 30.0 99.4 0.005 0.005 0.000 6 0 no 0.023 0 0
1 41 GLU QB 28 yes 100.0 99.6 2.283 2.293 0.010 9 1 no 0.118 0 0
1 41 GLU QG 42 yes 100.0 99.8 2.382 2.386 0.004 6 1 no 0.137 0 0
1 42 LEU QB 50 yes 100.0 99.7 2.610 2.617 0.007 4 0 no 0.079 0 0
1 42 LEU QD 5 no 100.0 91.1 16.308 17.893 1.584 19 6 no 0.086 0 0
stop_
save_
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