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 |
|
|
600449 |
5huz   |
30005 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5huz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 14.1
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.901
_Stereo_assign_list.Total_e_high_states 140.679
_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 ASP QB 60 no 100.0 97.2 0.505 0.520 0.014 2 0 no 0.258 0 0
1 2 PHE QB 34 no 100.0 99.1 0.925 0.933 0.008 8 2 no 0.174 0 0
1 3 LYS QB 32 no 100.0 100.0 1.258 1.258 0.000 8 0 no 0.027 0 0
1 3 LYS QD 42 no 85.0 93.2 1.126 1.208 0.082 6 2 no 0.458 0 0
1 3 LYS QE 40 no 85.0 89.0 0.088 0.099 0.011 6 0 no 0.178 0 0
1 4 LYS QG 10 no 100.0 99.6 5.012 5.034 0.022 19 5 no 0.227 0 0
1 5 LEU QD 4 no 100.0 99.9 25.873 25.900 0.027 20 3 no 0.206 0 0
1 7 GLU QB 12 no 100.0 99.3 5.004 5.039 0.035 17 4 no 0.225 0 0
1 8 GLN QE 7 yes 100.0 99.7 8.552 8.580 0.028 20 8 no 0.202 0 0
1 8 GLN QG 14 no 100.0 99.2 1.867 1.881 0.014 17 7 no 0.287 0 0
1 9 ILE QG 22 no 100.0 99.9 1.351 1.352 0.001 11 1 no 0.063 0 0
1 10 LEU QB 18 no 100.0 99.9 1.485 1.486 0.002 13 0 no 0.096 0 0
1 13 ASN QB 17 no 100.0 100.0 1.583 1.583 0.000 13 0 no 0.051 0 0
1 13 ASN QD 54 no 100.0 100.0 1.196 1.196 0.000 3 2 no 0.000 0 0
1 14 GLU QG 28 no 100.0 96.4 1.590 1.650 0.059 9 0 no 0.303 0 0
1 16 LEU QD 46 no 100.0 100.0 0.602 0.602 0.000 5 2 no 0.000 0 0
1 17 LYS QB 50 no 30.0 100.0 0.055 0.055 0.000 4 0 no 0.000 0 0
1 17 LYS QE 49 no 100.0 99.4 1.796 1.806 0.010 4 0 no 0.166 0 0
1 19 GLN QE 5 yes 100.0 87.2 2.499 2.867 0.368 20 5 no 0.228 0 0
1 19 GLN QG 2 no 100.0 93.7 5.473 5.840 0.367 24 4 no 0.264 0 0
1 21 HIS QB 31 no 100.0 99.8 0.424 0.424 0.001 8 0 no 0.071 0 0
1 24 ASN QB 39 no 100.0 99.8 3.414 3.421 0.007 6 0 no 0.143 0 0
1 24 ASN QD 20 yes 100.0 99.9 4.115 4.119 0.003 11 0 no 0.158 0 0
1 25 MET QG 59 no 85.0 93.5 0.666 0.712 0.046 2 0 no 0.370 0 0
1 27 LEU QB 26 no 100.0 99.0 1.766 1.783 0.017 10 0 no 0.205 0 0
1 30 LEU QB 25 no 70.0 97.8 0.398 0.407 0.009 10 0 no 0.287 0 0
1 33 GLN QE 52 yes 95.0 99.6 1.247 1.252 0.005 3 0 no 0.131 0 0
1 33 GLN QG 64 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 39 GLN QE 62 no 100.0 95.5 0.003 0.003 0.000 2 2 no 0.194 0 0
1 41 GLN QB 38 no 100.0 100.0 0.070 0.070 0.000 6 0 no 0.000 0 0
1 41 GLN QE 45 yes 75.0 83.5 0.715 0.856 0.141 5 2 no 0.398 0 0
1 44 PHE QB 58 no 50.0 62.0 0.003 0.005 0.002 2 0 no 0.139 0 0
2 1 ASP QB 57 no 95.0 98.4 0.485 0.493 0.008 2 0 no 0.310 0 0
2 2 PHE QB 33 no 100.0 99.5 0.472 0.474 0.002 8 2 no 0.131 0 0
2 3 LYS QB 30 no 100.0 100.0 1.205 1.205 0.000 8 0 no 0.000 0 0
2 3 LYS QD 41 no 100.0 97.3 1.330 1.367 0.037 6 2 no 0.312 0 0
2 3 LYS QE 37 no 90.0 95.3 0.059 0.062 0.003 6 0 no 0.139 0 0
2 4 LYS QG 9 no 100.0 99.3 3.979 4.006 0.027 19 5 no 0.222 0 0
2 5 LEU QD 3 no 100.0 98.5 1.345 1.365 0.020 20 3 no 0.206 0 0
2 7 GLU QB 11 no 100.0 99.8 5.027 5.040 0.013 17 4 no 0.133 0 0
2 8 GLN QE 6 yes 100.0 99.9 8.632 8.644 0.012 20 8 no 0.177 0 0
2 8 GLN QG 13 no 100.0 99.3 2.573 2.592 0.019 17 7 no 0.349 0 0
2 9 ILE QG 21 no 100.0 99.8 1.134 1.137 0.003 11 1 no 0.159 0 0
2 10 LEU QB 16 no 100.0 99.8 1.814 1.818 0.004 13 0 no 0.208 0 0
2 13 ASN QB 15 no 100.0 100.0 1.842 1.843 0.001 13 0 no 0.059 0 0
2 13 ASN QD 53 no 100.0 99.8 1.193 1.196 0.003 3 2 no 0.235 0 0
2 14 GLU QG 27 no 100.0 96.7 1.765 1.826 0.061 9 0 no 0.292 0 0
2 16 LEU QD 44 no 100.0 100.0 0.241 0.241 0.000 5 2 no 0.000 0 0
2 17 LYS QB 48 no 45.0 100.0 0.082 0.082 0.000 4 0 no 0.000 0 0
2 17 LYS QE 47 no 95.0 99.5 1.766 1.774 0.008 4 0 no 0.218 0 0
2 19 GLN QE 8 yes 100.0 98.6 3.093 3.137 0.045 19 4 no 0.228 0 0
2 19 GLN QG 1 no 100.0 98.0 6.632 6.765 0.133 25 5 no 0.219 0 0
2 21 HIS QB 29 no 100.0 99.7 0.465 0.467 0.002 8 0 no 0.091 0 0
2 24 ASN QB 36 no 100.0 99.9 3.260 3.262 0.002 6 0 no 0.088 0 0
2 24 ASN QD 19 yes 100.0 99.9 4.070 4.072 0.002 11 0 no 0.168 0 0
2 25 MET QG 56 no 95.0 93.4 0.814 0.872 0.058 2 0 no 0.355 0 0
2 27 LEU QB 24 no 100.0 99.7 3.027 3.037 0.010 10 0 no 0.202 0 0
2 30 LEU QB 23 no 95.0 87.5 0.000 0.000 0.000 10 0 no 0.033 0 0
2 33 GLN QE 51 yes 100.0 99.2 1.524 1.536 0.012 3 0 no 0.155 0 0
2 33 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 39 GLN QE 61 no 100.0 95.5 0.003 0.003 0.000 2 2 no 0.194 0 0
2 41 GLN QB 35 no 95.0 98.6 0.026 0.026 0.000 6 0 no 0.087 0 0
2 41 GLN QE 43 no 65.0 66.2 0.252 0.381 0.129 5 2 yes 1.566 3 8
2 44 PHE QB 55 no 70.0 44.9 0.007 0.015 0.008 2 0 no 0.206 0 0
stop_
save_
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