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 |
|
|
620176 |
5jdx   |
30066 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jdx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 20
_Stereo_assign_list.Total_e_low_states 1.130
_Stereo_assign_list.Total_e_high_states 129.220
_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 3 GLU QB 68 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.203 0 0
1 3 GLU QG 71 no 5.0 0.0 0.000 0.012 0.012 4 2 no 0.195 0 0
1 5 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 6 LEU QD 4 no 100.0 99.6 4.318 4.336 0.018 18 6 no 0.195 0 0
1 10 ILE QG 24 no 100.0 94.8 1.274 1.344 0.070 9 0 no 0.365 0 0
1 13 GLN QB 45 no 100.0 99.9 1.246 1.247 0.001 6 0 no 0.086 0 0
1 13 GLN QG 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 14 PHE QB 9 no 100.0 98.6 4.622 4.685 0.063 14 3 no 0.390 0 0
1 15 LEU QB 37 no 100.0 100.0 0.934 0.934 0.000 7 1 no 0.000 0 0
1 15 LEU QD 18 no 100.0 99.7 4.088 4.100 0.012 11 3 no 0.187 0 0
1 16 ASP QB 49 no 100.0 0.0 0.000 0.039 0.039 6 2 no 0.270 0 0
1 17 GLY QA 67 no 100.0 99.0 0.454 0.458 0.005 4 0 no 0.112 0 0
1 18 GLU QB 38 no 100.0 99.2 5.042 5.082 0.039 7 2 no 0.270 0 0
1 18 GLU QG 31 no 100.0 100.0 1.324 1.324 0.000 8 0 no 0.026 0 0
1 19 LYS QB 66 no 100.0 96.5 0.494 0.512 0.018 4 0 no 0.203 0 0
1 19 LYS QG 23 no 100.0 98.9 0.859 0.868 0.009 9 0 no 0.219 0 0
1 21 GLY QA 72 no 100.0 99.9 0.399 0.400 0.000 3 1 no 0.043 0 0
1 22 LEU QB 8 no 100.0 98.8 1.962 1.987 0.024 14 3 no 0.233 0 0
1 22 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 ASP QB 65 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.181 0 0
1 25 GLN QB 64 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.175 0 0
1 25 GLN QG 63 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.258 0 0
1 27 PRO QB 47 no 100.0 99.7 7.732 7.758 0.026 6 1 no 0.295 0 0
1 27 PRO QD 34 no 100.0 99.1 2.585 2.609 0.024 8 3 no 0.214 0 0
1 27 PRO QG 33 no 100.0 99.1 1.585 1.599 0.014 8 2 no 0.224 0 0
1 28 LEU QB 3 no 100.0 100.0 3.424 3.425 0.001 18 6 no 0.092 0 0
1 28 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.081 0 0
1 29 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 31 LEU QB 11 no 100.0 99.9 2.397 2.399 0.002 13 4 no 0.072 0 0
1 31 LEU QD 6 no 100.0 99.7 10.424 10.451 0.027 16 6 no 0.210 0 0
1 32 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 33 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 34 VAL QG 1 no 100.0 99.9 31.807 31.832 0.024 39 7 no 0.210 0 0
1 35 ASP QB 43 no 95.0 0.0 0.000 0.030 0.030 6 0 no 0.283 0 0
1 39 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 40 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 41 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 42 LEU QD 69 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.122 0 0
1 43 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 44 ASP QB 25 no 100.0 89.4 0.871 0.974 0.103 9 1 no 0.392 0 0
1 45 PHE QB 17 no 100.0 100.0 2.465 2.466 0.000 11 2 no 0.082 0 0
1 46 LEU QB 14 no 100.0 99.8 1.898 1.901 0.004 12 2 no 0.147 0 0
1 46 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 47 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QD 59 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.238 0 0
1 47 ARG QG 58 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.242 0 0
1 48 GLN QB 21 no 100.0 98.8 0.614 0.622 0.007 10 3 no 0.176 0 0
1 48 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 GLN QG 57 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.269 0 0
1 49 GLU QB 30 no 100.0 99.6 1.910 1.917 0.007 8 0 no 0.196 0 0
1 49 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.176 0 0
1 51 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 51 LYS QG 29 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.265 0 0
1 52 VAL QG 28 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.161 0 0
1 53 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.101 0 0
1 56 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 57 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 PRO QD 22 no 100.0 98.1 1.699 1.731 0.032 9 0 no 0.290 0 0
1 61 PRO QG 51 no 100.0 99.6 1.505 1.511 0.006 5 0 no 0.226 0 0
1 63 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 PHE QB 5 no 100.0 99.2 2.809 2.832 0.023 17 1 no 0.254 0 0
1 67 VAL QG 19 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.073 0 0
1 68 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QB 12 no 100.0 99.7 5.077 5.094 0.017 12 1 no 0.219 0 0
1 70 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 VAL QG 26 no 100.0 0.0 0.000 0.229 0.229 8 0 no 0.951 0 5
1 73 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 LEU QD 2 no 100.0 98.4 2.905 2.953 0.048 21 6 no 0.242 0 0
1 74 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLN QB 15 no 100.0 99.8 1.073 1.075 0.002 12 4 no 0.104 0 0
1 75 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 76 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 77 LEU QD 7 no 100.0 99.7 16.734 16.786 0.052 14 2 no 0.274 0 0
1 78 LYS QB 13 no 100.0 93.5 0.820 0.877 0.057 12 2 no 0.274 0 0
1 78 LYS QG 16 no 100.0 99.7 0.742 0.745 0.002 11 2 no 0.104 0 0
1 80 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 81 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
stop_
save_
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