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 |
|
|
579225 |
2meu   |
19532 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2meu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 22.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 506.311
_Stereo_assign_list.Total_e_high_states 924.883
_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 LYS QG 72 no 70.0 49.6 2.472 4.986 2.514 1 1 no 0.000 0 0
1 4 ASN QB 20 no 100.0 35.2 0.284 0.806 0.523 6 2 no 0.082 0 0
1 5 LEU QD 2 yes 100.0 23.1 9.656 41.849 32.193 10 3 yes 4.401 60 69
1 6 GLU QB 30 no 100.0 99.7 1.097 1.101 0.004 4 0 no 0.085 0 0
1 6 GLU QG 38 no 100.0 99.9 1.471 1.471 0.001 3 0 no 0.034 0 0
1 7 ILE QG 26 no 100.0 83.4 2.467 2.957 0.491 5 2 yes 0.651 0 10
1 8 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LEU QB 52 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 10 LEU QD 32 no 100.0 100.0 9.230 9.230 0.000 4 1 no 0.005 0 0
1 11 VAL QG 4 no 100.0 80.0 37.682 47.091 9.410 9 2 yes 3.165 10 20
1 12 GLU QB 48 no 100.0 17.4 15.511 88.954 73.443 2 0 yes 8.658 10 10
1 12 GLU QG 29 no 100.0 42.1 6.717 15.962 9.244 4 0 yes 3.123 10 10
1 15 VAL QG 10 no 100.0 86.5 2.665 3.083 0.417 7 0 yes 0.623 0 7
1 18 MET QB 37 no 100.0 99.8 0.730 0.731 0.001 3 0 no 0.090 0 0
1 19 GLU QB 65 no 100.0 100.0 0.652 0.653 0.000 1 0 no 0.016 0 0
1 20 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TRP QB 46 no 100.0 4.9 0.007 0.148 0.141 2 0 no 0.678 0 1
1 22 LEU QB 51 no 90.0 100.0 0.050 0.050 0.000 2 1 no 0.000 0 0
1 22 LEU QD 14 no 100.0 38.5 45.626 118.428 72.801 6 1 yes 8.628 10 10
1 23 LEU QB 8 no 100.0 99.8 0.531 0.532 0.001 8 4 no 0.000 0 0
1 23 LEU QD 6 no 100.0 39.3 33.285 84.744 51.459 9 4 yes 7.331 10 10
1 24 LEU QD 22 no 100.0 100.0 4.839 4.839 0.000 5 0 no 0.000 0 0
1 25 VAL QG 19 no 100.0 97.1 0.762 0.784 0.023 6 2 no 0.170 0 0
1 26 ILE QG 36 no 100.0 85.0 0.027 0.031 0.005 3 0 no 0.102 0 0
1 27 ILE QG 64 no 100.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0
1 28 LEU QB 25 no 100.0 99.1 0.818 0.825 0.008 5 2 no 0.102 0 0
1 28 LEU QD 18 no 100.0 100.0 6.369 6.370 0.001 6 2 no 0.052 0 0
1 29 ARG QB 63 no 100.0 100.0 0.157 0.157 0.000 1 0 no 0.000 0 0
1 29 ARG QD 71 no 100.0 99.9 1.909 1.910 0.001 1 1 no 0.044 0 0
1 29 ARG QG 70 no 100.0 98.1 1.095 1.116 0.021 1 1 no 0.170 0 0
1 31 VAL QG 12 no 100.0 100.0 22.280 22.281 0.001 7 2 no 0.076 0 0
1 32 LYS QG 56 no 100.0 100.0 1.791 1.791 0.000 2 2 no 0.004 0 0
1 33 ARG QB 45 no 70.0 80.0 0.011 0.014 0.003 2 0 no 0.169 0 0
1 33 ARG QG 62 no 20.0 95.9 0.406 0.424 0.017 1 0 no 0.331 0 0
1 35 ASN QB 44 no 20.0 100.0 0.218 0.218 0.000 2 0 no 0.006 0 0
1 35 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 2 LYS QG 69 no 70.0 49.7 2.476 4.982 2.506 1 1 no 0.000 0 0
2 4 ASN QB 17 no 100.0 34.4 0.270 0.783 0.514 6 2 no 0.085 0 0
2 5 LEU QD 1 yes 100.0 23.0 9.637 41.921 32.284 10 3 yes 4.401 60 69
2 6 GLU QB 28 no 100.0 99.7 1.103 1.107 0.004 4 0 no 0.087 0 0
2 6 GLU QG 35 no 100.0 99.9 1.470 1.471 0.001 3 0 no 0.037 0 0
2 7 ILE QG 24 no 100.0 83.0 2.450 2.953 0.503 5 2 yes 0.654 0 10
2 8 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 LEU QB 50 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 10 LEU QD 31 no 100.0 100.0 9.165 9.165 0.000 4 1 no 0.017 0 0
2 11 VAL QG 3 no 100.0 80.6 37.925 47.056 9.131 9 2 yes 3.020 10 20
2 12 GLU QB 43 no 100.0 15.0 13.128 87.669 74.541 2 0 yes 8.936 10 10
2 12 GLU QG 27 no 100.0 38.0 5.595 14.719 9.124 4 0 yes 3.117 10 10
2 15 VAL QG 9 no 100.0 86.4 2.659 3.078 0.418 7 0 yes 0.624 0 7
2 18 MET QB 34 no 100.0 99.8 0.732 0.733 0.001 3 0 no 0.088 0 0
2 19 GLU QB 60 no 100.0 100.0 0.652 0.652 0.000 1 0 no 0.013 0 0
2 20 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 TRP QB 41 no 100.0 4.9 0.007 0.148 0.141 2 0 no 0.678 0 1
2 22 LEU QB 49 no 90.0 100.0 0.050 0.050 0.000 2 1 no 0.000 0 0
2 22 LEU QD 13 no 100.0 38.5 45.634 118.512 72.879 6 1 yes 8.632 10 10
2 23 LEU QB 7 no 100.0 99.8 0.531 0.531 0.001 8 4 no 0.000 0 0
2 23 LEU QD 5 no 100.0 39.3 33.274 84.730 51.456 9 4 yes 7.328 10 10
2 24 LEU QD 21 no 100.0 100.0 4.832 4.832 0.000 5 0 no 0.000 0 0
2 25 VAL QG 16 no 100.0 97.1 0.762 0.785 0.022 6 2 no 0.173 0 0
2 26 ILE QG 33 no 100.0 85.4 0.026 0.031 0.004 3 0 no 0.101 0 0
2 27 ILE QG 59 no 100.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0
2 28 LEU QB 23 no 100.0 99.0 0.817 0.825 0.008 5 2 no 0.103 0 0
2 28 LEU QD 15 no 100.0 100.0 6.516 6.518 0.002 6 2 no 0.051 0 0
2 29 ARG QB 58 no 100.0 100.0 0.154 0.154 0.000 1 0 no 0.000 0 0
2 29 ARG QD 68 no 100.0 99.9 1.908 1.909 0.001 1 1 no 0.046 0 0
2 29 ARG QG 67 no 100.0 98.1 1.097 1.118 0.021 1 1 no 0.173 0 0
2 31 VAL QG 11 no 100.0 100.0 22.208 22.210 0.002 7 2 no 0.107 0 0
2 32 LYS QG 54 no 100.0 100.0 1.727 1.727 0.000 2 2 no 0.003 0 0
2 33 ARG QB 40 no 60.0 75.0 0.009 0.012 0.003 2 0 no 0.170 0 0
2 33 ARG QG 57 no 20.0 95.2 0.403 0.423 0.020 1 0 no 0.330 0 0
2 35 ASN QB 39 no 20.0 100.0 0.219 0.220 0.000 2 0 no 0.005 0 0
2 35 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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