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 |
|
|
550018 |
2lqq   |
18325 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 18.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 38.467
_Stereo_assign_list.Total_e_high_states 149.334
_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 6 LEU QB 40 no 100.0 0.0 0.000 0.029 0.029 6 4 no 0.432 0 0
1 6 LEU QD 13 no 100.0 0.0 0.000 0.081 0.081 12 6 no 0.926 0 1
1 8 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 13 TRP QB 58 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.674 0 1
1 14 CYS QB 57 no 0.0 0.0 0.000 0.397 0.397 2 0 yes 1.422 4 7
1 16 TYR QB 56 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.492 0 0
1 17 CYS QB 48 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.256 0 0
1 18 LEU QD 20 no 0.0 0.0 0.000 7.838 7.838 10 2 yes 2.704 22 24
1 20 LEU QB 47 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.201 0 0
1 20 LEU QD 12 no 100.0 0.0 0.000 0.020 0.020 12 6 no 0.148 0 0
1 21 LYS QD 55 no 100.0 0.0 0.000 0.106 0.106 2 0 no 0.709 0 4
1 21 LYS QG 10 no 65.0 3.8 0.730 19.039 18.309 13 2 yes 3.652 91 125
1 24 LEU QB 8 no 100.0 100.0 2.137 2.137 0.000 14 2 no 0.033 0 0
1 24 LEU QD 1 no 100.0 100.0 10.892 10.894 0.003 38 8 no 0.161 0 0
1 27 ASN QB 9 no 100.0 99.5 4.164 4.187 0.023 13 2 no 0.480 0 0
1 27 ASN QD 19 no 100.0 90.7 4.815 5.309 0.494 10 0 yes 1.445 4 8
1 28 ARG QB 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0
1 29 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 33 GLU QB 18 no 100.0 83.5 0.473 0.567 0.093 10 0 yes 1.117 1 1
1 34 VAL QG 3 no 100.0 98.0 34.909 35.632 0.723 28 4 yes 2.183 3 4
1 35 ASP QB 35 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.259 0 0
1 36 ILE QG 22 no 100.0 84.2 4.653 5.527 0.874 9 1 yes 1.384 8 16
1 37 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 7 no 85.0 38.9 1.694 4.360 2.666 15 3 yes 2.379 17 21
1 39 ASN QD 5 no 100.0 96.2 2.220 2.308 0.087 16 4 no 0.381 0 0
1 44 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 46 no 100.0 0.0 0.000 0.193 0.193 4 0 no 0.566 0 7
1 45 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 VAL QG 27 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.115 0 0
1 49 VAL QG 17 no 0.0 0.0 0.000 0.152 0.152 10 0 no 0.817 0 6
1 50 ASN QB 45 no 5.0 0.0 0.000 0.012 0.012 4 0 no 0.475 0 0
1 50 ASN QD 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.123 0 0
1 52 GLY QA 60 no 100.0 95.2 0.561 0.589 0.028 1 0 no 0.433 0 0
1 53 ASN QB 44 no 100.0 0.0 0.000 0.810 0.810 4 0 yes 2.085 5 8
1 56 VAL QG 26 no 15.0 0.0 0.000 0.435 0.435 8 0 no 0.732 0 8
1 57 PRO QB 15 no 100.0 67.2 7.143 10.628 3.485 11 0 yes 2.183 16 50
1 57 PRO QD 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 57 PRO QG 25 no 100.0 99.8 1.697 1.700 0.003 8 0 no 0.151 0 0
1 59 VAL QG 16 no 90.0 0.0 0.000 0.120 0.120 10 0 no 0.464 0 0
1 60 LYS QB 6 no 100.0 98.2 1.316 1.340 0.025 15 2 no 0.237 0 0
1 60 LYS QE 38 no 0.0 0.0 0.000 0.046 0.046 6 2 no 0.605 0 1
1 61 PHE QB 14 no 100.0 97.7 1.953 1.998 0.045 11 0 no 0.641 0 1
1 65 SER QB 43 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.463 0 0
1 67 LEU QD 24 no 0.0 0.0 0.000 0.023 0.023 8 0 no 0.518 0 1
1 70 PRO QB 37 no 100.0 0.0 0.000 0.150 0.150 6 2 no 0.602 0 4
1 70 PRO QG 11 no 100.0 99.1 2.060 2.078 0.018 12 4 no 0.346 0 0
1 71 SER QB 32 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.279 0 0
1 74 GLU QB 21 no 100.0 91.4 2.050 2.241 0.192 9 0 no 0.885 0 4
1 74 GLU QG 51 no 100.0 0.0 0.000 0.057 0.057 2 0 no 0.885 0 2
1 75 VAL QG 2 no 100.0 100.0 21.212 21.222 0.009 36 12 no 0.356 0 0
1 76 LYS QB 23 no 100.0 0.0 0.000 0.051 0.051 8 0 no 0.563 0 2
1 76 LYS QG 28 no 100.0 0.0 0.000 0.029 0.029 8 2 no 0.530 0 1
1 78 LYS QD 42 no 100.0 0.0 0.000 0.114 0.114 4 0 no 0.678 0 3
1 79 LEU QB 31 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.264 0 0
1 79 LEU QD 30 no 95.0 0.0 0.000 0.013 0.013 6 0 no 0.134 0 0
1 80 VAL QG 4 no 100.0 94.4 6.190 6.556 0.366 19 2 yes 1.360 3 7
1 81 LYS QG 29 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.273 0 0
1 82 ILE QG 41 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.259 0 0
1 85 LEU QB 50 no 100.0 0.0 0.000 0.050 0.050 2 0 no 0.703 0 2
1 85 LEU QD 49 no 100.0 0.0 0.000 0.057 0.057 2 0 no 0.689 0 2
stop_
save_
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