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 |
|
|
574609 |
2mm4   |
19845 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 28.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 34.648
_Stereo_assign_list.Total_e_high_states 116.337
_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 GLU QB 11 no 53.3 55.7 0.071 0.127 0.056 12 1 no 0.322 0 0
1 1 GLU QG 35 no 53.3 20.9 0.133 0.636 0.503 9 1 no 0.976 0 10
1 3 GLY QA 54 no 100.0 91.1 0.454 0.498 0.044 6 0 no 0.341 0 0
1 5 LEU QB 46 no 53.3 5.3 0.008 0.146 0.139 8 4 no 0.410 0 0
1 5 LEU QD 52 no 100.0 58.2 0.041 0.070 0.029 7 4 no 0.370 0 0
1 6 ILE QG 57 no 93.3 79.4 0.007 0.008 0.002 5 0 no 0.287 0 0
1 7 VAL QG 36 no 80.0 49.9 2.259 4.532 2.273 9 2 yes 1.486 8 20
1 8 ASN QB 22 yes 80.0 18.6 0.372 2.000 1.628 11 6 yes 2.147 8 10
1 8 ASN QD 56 no 100.0 95.0 0.938 0.988 0.049 6 4 no 0.371 0 0
1 10 VAL QG 24 no 86.7 71.5 1.829 2.559 0.730 10 1 yes 1.048 4 8
1 11 LEU QB 55 no 20.0 4.3 0.000 0.006 0.006 6 4 no 0.150 0 0
1 11 LEU QD 39 no 60.0 46.3 0.078 0.168 0.090 9 4 no 0.610 0 7
1 12 LEU QB 26 no 60.0 85.8 0.386 0.450 0.064 10 2 yes 1.321 4 4
1 12 LEU QD 61 no 46.7 80.4 0.078 0.097 0.019 4 2 no 0.386 0 0
1 13 PHE QB 18 no 80.0 87.0 2.489 2.860 0.371 11 2 no 0.692 0 9
1 14 LEU QB 19 yes 100.0 67.9 1.652 2.435 0.783 11 3 no 0.183 0 0
1 14 LEU QD 51 no 73.3 34.8 0.571 1.639 1.068 7 3 yes 1.331 11 28
1 16 PHE QB 42 no 100.0 99.3 1.051 1.058 0.007 8 0 no 0.139 0 0
1 17 VAL QG 2 no 73.3 62.9 4.295 6.826 2.531 16 1 yes 1.760 20 34
1 18 VAL QG 23 yes 100.0 100.0 1.964 1.964 0.000 10 1 no 0.000 0 0
1 19 PHE QB 3 no 100.0 76.9 5.468 7.107 1.639 16 3 yes 2.425 5 5
1 20 LEU QB 6 no 73.3 95.7 0.041 0.043 0.002 14 4 no 0.167 0 0
1 20 LEU QD 1 yes 100.0 100.0 3.623 3.625 0.002 17 5 no 0.078 0 0
1 21 LEU QB 21 no 100.0 100.0 0.001 0.001 0.000 11 4 no 0.108 0 0
1 21 LEU QD 12 no 100.0 99.5 0.495 0.497 0.002 12 4 no 0.090 0 0
1 22 VAL QG 34 no 66.7 68.7 4.858 7.068 2.211 9 1 yes 1.503 10 19
1 24 LEU QB 20 yes 100.0 99.8 2.481 2.486 0.005 11 4 no 0.156 0 0
1 24 LEU QD 9 no 100.0 98.9 1.669 1.687 0.019 13 4 no 0.228 0 0
1 26 ILE QG 31 no 100.0 99.6 1.025 1.029 0.004 9 0 no 0.073 0 0
1 27 LEU QB 37 no 100.0 78.1 0.188 0.241 0.053 9 3 no 0.000 0 0
1 27 LEU QD 29 no 60.0 10.0 0.364 3.655 3.291 10 4 yes 3.184 15 19
1 30 LEU QD 48 no 100.0 100.0 0.824 0.824 0.000 7 0 no 0.000 0 0
1 31 ARG QB 49 no 100.0 79.2 3.290 4.154 0.865 7 1 no 0.000 0 0
1 31 ARG QD 33 no 26.7 19.4 0.265 1.364 1.099 9 1 yes 1.195 2 4
1 31 ARG QG 53 no 80.0 91.3 1.567 1.717 0.150 6 0 no 0.924 0 3
1 32 LEU QB 45 yes 100.0 100.0 2.459 2.459 0.000 8 4 no 0.002 0 0
1 32 LEU QD 13 no 53.3 49.8 0.868 1.745 0.876 12 5 yes 1.455 7 7
1 35 TYR QB 41 no 100.0 100.0 2.783 2.783 0.000 8 0 no 0.016 0 0
1 38 ASN QB 60 no 26.7 36.8 0.001 0.002 0.001 5 1 no 0.000 0 0
1 38 ASN QD 63 yes 80.0 86.6 0.398 0.460 0.062 3 1 no 0.477 0 0
1 39 ILE QG 15 no 93.3 13.9 0.010 0.070 0.061 11 0 no 0.426 0 0
1 41 ASN QB 43 no 93.3 62.6 1.578 2.521 0.943 8 3 yes 1.087 1 2
1 41 ASN QD 64 no 13.3 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 VAL QG 32 no 60.0 23.3 0.794 3.413 2.618 9 1 yes 1.750 21 45
1 44 LEU QD 62 no 53.3 36.7 0.060 0.164 0.104 3 0 no 0.527 0 3
1 45 VAL QG 47 no 100.0 97.9 5.368 5.483 0.115 7 0 no 0.908 0 2
1 46 LYS QB 4 yes 100.0 86.0 1.878 2.182 0.305 16 10 no 0.916 0 5
1 46 LYS QD 30 no 66.7 39.6 0.313 0.791 0.478 10 6 no 0.916 0 10
1 46 LYS QG 14 no 100.0 100.0 1.349 1.350 0.000 12 7 no 0.066 0 0
1 47 PRO QB 59 yes 100.0 100.0 0.573 0.573 0.000 5 1 no 0.000 0 0
1 47 PRO QD 5 yes 100.0 98.9 0.690 0.698 0.008 15 9 no 0.242 0 0
1 47 PRO QG 58 no 100.0 100.0 1.777 1.778 0.000 5 1 no 0.066 0 0
1 49 VAL QG 28 yes 100.0 100.0 2.915 2.915 0.000 10 4 no 0.047 0 0
1 51 VAL QG 16 yes 80.0 85.3 5.523 6.473 0.950 11 1 yes 1.498 3 4
1 54 ARG QB 25 no 100.0 98.5 0.177 0.180 0.003 10 2 no 0.137 0 0
1 54 ARG QD 17 no 13.3 19.2 0.011 0.058 0.047 11 2 no 0.475 0 0
1 54 ARG QG 40 no 93.3 93.3 0.045 0.049 0.003 8 0 no 0.367 0 0
1 55 VAL QG 7 no 66.7 33.9 3.173 9.363 6.190 13 1 yes 1.641 19 28
1 56 LYS QB 8 no 100.0 95.8 0.049 0.051 0.002 13 4 no 0.636 0 1
1 56 LYS QE 10 no 100.0 96.5 0.621 0.643 0.022 13 6 no 0.522 0 1
1 57 ASN QB 50 no 66.7 51.2 0.107 0.210 0.102 7 2 no 0.284 0 0
1 57 ASN QD 44 no 100.0 81.4 0.950 1.167 0.217 8 4 yes 0.537 0 9
1 58 LEU QB 27 no 60.0 63.5 0.876 1.380 0.504 10 4 yes 1.711 7 17
1 58 LEU QD 38 no 66.7 53.6 1.506 2.810 1.304 9 4 yes 1.978 10 16
stop_
save_
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