NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
454979 |
3pdz   |
4516 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_3pdz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.186
_Stereo_assign_list.Total_e_high_states 141.271
_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 4 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 38 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 6 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 9 no 100.0 100.0 15.182 15.187 0.005 19 3 no 0.082 0 0
1 10 GLU QB 64 no 100.0 99.9 1.244 1.246 0.001 1 0 no 0.053 0 0
1 11 LEU QB 37 no 100.0 99.8 0.751 0.753 0.002 4 0 no 0.060 0 0
1 11 LEU QD 25 no 100.0 100.0 0.488 0.488 0.000 7 0 no 0.015 0 0
1 13 LYS QB 26 no 100.0 98.8 0.457 0.463 0.005 7 1 no 0.223 0 0
1 13 LYS QD 63 no 100.0 99.9 2.893 2.896 0.003 1 0 no 0.090 0 0
1 13 LYS QE 68 no 96.7 99.9 0.484 0.484 0.000 1 1 no 0.105 0 0
1 14 ASN QB 52 no 90.0 100.0 0.954 0.954 0.000 2 0 no 0.003 0 0
1 15 ASP QB 46 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.062 0 0
1 16 ASN QB 34 no 56.7 99.9 0.021 0.021 0.000 5 0 no 0.023 0 0
1 18 LEU QD 30 no 70.0 100.0 0.592 0.592 0.000 6 2 no 0.010 0 0
1 19 GLY QA 36 no 100.0 99.3 0.882 0.888 0.006 4 0 no 0.114 0 0
1 20 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 7 no 100.0 99.9 12.134 12.148 0.015 19 0 no 0.134 0 0
1 24 GLY QA 28 no 100.0 100.0 1.547 1.548 0.001 6 1 no 0.056 0 0
1 25 GLY QA 21 no 100.0 99.7 1.460 1.464 0.004 9 3 no 0.085 0 0
1 26 VAL QG 12 no 100.0 82.5 0.029 0.035 0.006 13 3 no 0.099 0 0
1 29 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 VAL QG 3 no 100.0 100.0 8.449 8.449 0.000 27 6 no 0.008 0 0
1 31 ARG QB 62 no 13.3 96.8 0.004 0.005 0.000 1 0 no 0.046 0 0
1 33 GLY QA 20 no 100.0 99.4 1.419 1.427 0.008 9 2 no 0.105 0 0
1 34 GLY QA 44 no 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
1 35 ILE QG 50 no 100.0 100.0 1.307 1.307 0.000 2 0 no 0.004 0 0
1 36 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 37 VAL QG 5 no 100.0 99.9 6.818 6.827 0.008 20 0 no 0.131 0 0
1 38 LYS QB 14 no 63.3 94.7 0.035 0.037 0.002 12 1 no 0.091 0 0
1 38 LYS QE 55 no 93.3 100.0 0.517 0.517 0.000 2 1 no 0.019 0 0
1 40 VAL QG 8 no 100.0 99.9 9.393 9.401 0.008 19 2 no 0.127 0 0
1 44 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 15 no 93.3 92.6 0.614 0.663 0.049 11 1 no 0.241 0 0
1 50 GLY QA 39 no 100.0 99.8 2.447 2.453 0.005 4 1 no 0.107 0 0
1 51 ARG QB 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 51 ARG QG 61 no 76.7 100.0 2.024 2.024 0.000 1 0 no 0.021 0 0
1 53 HIS QB 23 no 100.0 100.0 0.091 0.091 0.000 7 0 no 0.000 0 0
1 54 LYS QB 67 no 100.0 100.0 0.825 0.825 0.000 1 1 no 0.054 0 0
1 54 LYS QE 66 no 83.3 100.0 0.444 0.444 0.000 1 1 no 0.054 0 0
1 58 VAL QG 6 no 100.0 99.9 3.047 3.049 0.002 20 3 no 0.077 0 0
1 59 LEU QB 60 no 100.0 100.0 2.516 2.517 0.000 1 0 no 0.030 0 0
1 59 LEU QD 43 no 100.0 100.0 0.696 0.696 0.000 3 0 no 0.012 0 0
1 61 VAL QG 4 no 100.0 100.0 10.683 10.684 0.000 25 4 no 0.040 0 0
1 62 ASN QB 22 no 100.0 100.0 0.013 0.013 0.000 8 2 no 0.000 0 0
1 63 GLY QA 33 no 100.0 99.8 2.020 2.024 0.004 5 0 no 0.081 0 0
1 64 VAL QG 13 no 100.0 100.0 5.672 5.673 0.001 12 1 no 0.037 0 0
1 65 SER QB 42 no 73.3 100.0 0.085 0.085 0.000 3 0 no 0.000 0 0
1 66 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 LEU QD 40 no 26.7 100.0 0.114 0.114 0.000 3 0 no 0.019 0 0
1 68 GLY QA 59 no 100.0 100.0 1.264 1.264 0.000 1 0 no 0.004 0 0
1 71 HIS QB 18 no 100.0 100.0 0.734 0.734 0.000 10 3 no 0.007 0 0
1 72 LYS QB 27 no 73.3 99.4 0.248 0.249 0.001 6 1 no 0.045 0 0
1 72 LYS QE 65 no 76.7 100.0 0.516 0.516 0.000 1 1 no 0.001 0 0
1 75 VAL QG 11 no 100.0 99.7 4.019 4.032 0.013 14 0 no 0.140 0 0
1 78 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 78 LEU QD 58 no 100.0 100.0 0.742 0.742 0.000 1 0 no 0.000 0 0
1 83 GLN QB 35 no 73.3 99.9 0.015 0.015 0.000 5 1 no 0.018 0 0
1 83 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 VAL QG 17 no 100.0 99.9 1.207 1.208 0.001 10 1 no 0.031 0 0
1 85 VAL QG 2 no 100.0 99.9 7.081 7.087 0.006 30 2 no 0.106 0 0
1 87 LEU QB 29 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.064 0 0
1 87 LEU QD 10 no 100.0 99.9 7.369 7.374 0.005 16 5 no 0.078 0 0
1 88 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.024 0 0
1 88 LEU QD 16 no 100.0 99.9 7.825 7.834 0.009 11 2 no 0.109 0 0
1 89 LEU QD 1 no 100.0 99.8 7.926 7.939 0.012 43 4 no 0.107 0 0
1 90 GLU QB 31 no 100.0 100.0 1.980 1.980 0.001 5 0 no 0.047 0 0
1 91 LYS QB 47 no 100.0 100.0 1.629 1.630 0.001 2 0 no 0.048 0 0
1 91 LYS QG 56 no 13.3 99.2 0.020 0.021 0.000 1 0 no 0.031 0 0
stop_
save_
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