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 |
|
|
482282 |
1mfn   |
4206 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mfn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.9
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 19.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 61.083
_Stereo_assign_list.Total_e_high_states 319.998
_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 8 PHE QD 23 yes 95.0 94.6 11.348 11.997 0.649 5 0 yes 3.166 2 2
1 8 PHE QE 61 yes 95.0 95.8 1.463 1.528 0.064 1 0 yes 1.135 1 1
1 12 ASP QB 36 no 95.0 79.5 0.000 0.000 0.000 3 0 no 0.036 0 0
1 18 PHE QB 57 no 100.0 99.8 1.034 1.035 0.002 2 0 no 0.089 0 0
1 18 PHE QD 11 no 100.0 99.5 7.745 7.784 0.039 7 0 no 0.260 0 0
1 18 PHE QE 18 no 100.0 99.7 3.298 3.309 0.011 6 0 no 0.154 0 0
1 23 VAL QG 17 no 45.0 100.0 0.026 0.026 0.000 6 0 no 0.000 0 0
1 29 ILE QG 34 no 100.0 100.0 1.222 1.222 0.000 4 0 no 0.014 0 0
1 34 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLU QG 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 44 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 46 ARG QD 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 46 ARG QG 54 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.145 0 0
1 49 ARG QB 35 no 100.0 99.9 0.708 0.709 0.001 3 0 no 0.080 0 0
1 50 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0
1 52 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 54 ARG QG 52 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0
1 56 SER QB 16 no 100.0 100.0 0.975 0.975 0.000 6 0 no 0.035 0 0
1 57 ILE QG 51 no 100.0 99.8 0.586 0.587 0.001 2 0 no 0.063 0 0
1 61 ASN QB 50 no 100.0 100.0 0.664 0.664 0.000 2 0 no 0.019 0 0
1 62 LEU QB 31 no 100.0 100.0 0.443 0.443 0.000 4 0 no 0.011 0 0
1 62 LEU QD 2 no 100.0 69.2 0.029 0.042 0.013 12 0 no 0.179 0 0
1 63 ASN QB 49 no 60.0 100.0 0.047 0.047 0.000 2 0 no 0.000 0 0
1 64 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 TYR QD 22 no 65.0 57.5 6.185 10.750 4.565 5 0 yes 3.740 38 38
1 68 TYR QE 59 yes 95.0 99.3 0.505 0.508 0.003 1 0 no 0.258 0 0
1 69 VAL QG 30 no 25.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 72 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 7 no 55.0 93.5 0.153 0.164 0.011 8 0 no 0.240 0 0
1 76 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QD 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.202 0 0
1 85 ILE QG 21 no 100.0 100.0 0.490 0.490 0.000 5 0 no 0.014 0 0
1 86 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 91 VAL QG 44 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.233 0 0
1 94 ILE QG 28 no 100.0 99.4 0.416 0.418 0.002 4 0 no 0.132 0 0
1 95 PRO QD 27 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.086 0 0
1 98 LEU QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.149 0 0
1 99 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 41 no 100.0 99.2 0.393 0.396 0.003 2 0 no 0.124 0 0
1 108 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 VAL QG 1 no 70.0 85.6 0.120 0.141 0.020 13 0 no 0.257 0 0
1 119 VAL QG 3 no 100.0 100.0 2.254 2.254 0.000 10 0 no 0.026 0 0
1 121 TYR QD 5 no 60.0 28.3 7.073 25.018 17.945 9 0 yes 4.217 44 58
1 121 TYR QE 37 no 50.0 13.1 0.032 0.247 0.215 3 2 yes 1.001 1 7
1 122 TYR QD 26 no 95.0 93.6 10.233 10.938 0.705 4 0 yes 2.732 2 3
1 124 ILE QG 40 no 100.0 99.7 0.413 0.414 0.001 2 0 no 0.078 0 0
1 126 TYR QD 12 no 100.0 89.1 44.026 49.407 5.381 7 3 no 0.051 0 0
1 126 TYR QE 19 no 100.0 90.9 33.400 36.733 3.333 6 2 no 0.002 0 0
1 128 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 PHE QD 9 no 70.0 54.8 8.671 15.814 7.143 8 2 yes 3.325 29 33
1 138 PHE QE 8 no 70.0 55.9 6.196 11.083 4.887 8 2 yes 3.523 13 29
1 150 ASN QB 25 no 100.0 100.0 1.059 1.059 0.000 4 0 no 0.032 0 0
1 158 TYR QD 15 no 100.0 100.0 9.396 9.397 0.001 6 0 no 0.064 0 0
1 158 TYR QE 6 no 100.0 100.0 30.647 30.652 0.005 9 1 no 0.117 0 0
1 163 TYR QD 14 no 95.0 94.2 11.968 12.704 0.736 6 0 yes 2.522 3 4
1 163 TYR QE 20 no 95.0 94.1 17.668 18.776 1.108 5 0 yes 3.388 4 5
1 165 VAL QG 4 no 95.0 91.4 0.875 0.958 0.083 10 2 no 0.957 0 3
1 175 SER QB 24 no 100.0 99.9 0.252 0.253 0.000 4 0 no 0.078 0 0
1 178 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 TYR QD 13 no 80.0 72.2 11.897 16.467 4.571 6 0 yes 3.157 19 20
1 182 TYR QE 10 no 80.0 72.3 25.003 34.559 9.556 7 0 yes 4.082 20 24
stop_
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