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 |
|
|
485012 |
2jvv   |
15490 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 13.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 13.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.348
_Stereo_assign_list.Total_e_high_states 74.316
_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
1 124 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 LYS QB 21 no 95.0 97.3 0.862 0.886 0.024 4 0 no 0.686 0 1
1 128 PHE QB 13 no 20.0 54.5 0.004 0.008 0.004 8 8 no 0.000 0 0
1 130 PRO QB 38 no 100.0 50.8 0.900 1.773 0.873 2 1 no 0.000 0 0
1 130 PRO QD 35 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 131 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 MET QG 19 no 75.0 69.6 0.034 0.049 0.015 5 2 no 0.390 0 0
1 134 VAL QG 6 yes 100.0 93.0 7.125 7.660 0.535 15 4 no 0.006 0 0
1 135 ARG QB 37 no 35.0 99.8 0.141 0.141 0.000 2 1 no 0.000 0 0
1 135 ARG QG 26 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.355 0 0
1 136 VAL QG 1 no 100.0 100.0 11.882 11.882 0.000 22 8 no 0.000 0 0
1 137 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 137 ASN QD 29 no 90.0 77.6 0.555 0.715 0.160 3 3 no 0.000 0 0
1 139 GLY QA 27 yes 100.0 71.9 3.772 5.246 1.474 3 1 no 0.000 0 0
1 141 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 144 PHE QB 11 no 90.0 89.0 1.683 1.890 0.207 10 4 no 0.392 0 0
1 145 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 146 GLY QA 8 yes 100.0 100.0 0.421 0.421 0.000 13 4 no 0.006 0 0
1 147 VAL QG 9 yes 100.0 100.0 4.563 4.563 0.000 11 2 no 0.004 0 0
1 148 VAL QG 4 no 45.0 52.0 2.359 4.534 2.175 17 6 yes 1.926 27 56
1 149 GLU QB 49 no 100.0 100.0 0.528 0.528 0.000 1 0 no 0.000 0 0
1 149 GLU QG 17 no 75.0 71.1 0.028 0.039 0.011 5 0 no 0.398 0 0
1 150 GLU QB 48 no 30.0 41.6 0.050 0.119 0.070 1 0 no 0.695 0 2
1 150 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 VAL QG 14 yes 100.0 100.0 0.611 0.611 0.000 7 2 no 0.000 0 0
1 152 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 153 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 154 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 157 ARG QD 44 no 40.0 81.2 0.312 0.384 0.072 1 0 no 0.818 0 2
1 158 LEU QB 18 no 100.0 100.0 1.323 1.324 0.000 5 1 no 0.050 0 0
1 158 LEU QD 2 no 65.0 66.7 4.030 6.038 2.009 21 9 yes 2.001 5 35
1 159 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LYS QG 24 no 100.0 50.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 160 VAL QG 3 no 100.0 83.0 6.095 7.343 1.248 17 5 yes 2.066 8 8
1 162 VAL QG 5 no 85.0 56.5 0.901 1.594 0.693 16 7 yes 1.739 4 10
1 163 SER QB 43 no 30.0 80.9 0.090 0.112 0.021 1 0 no 0.653 0 1
1 164 ILE QG 36 no 85.0 94.8 0.370 0.391 0.020 2 1 no 0.600 0 1
1 166 GLY QA 16 no 75.0 73.9 0.099 0.135 0.035 5 0 no 0.490 0 0
1 167 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 171 VAL QG 7 no 100.0 100.0 0.713 0.713 0.000 13 0 no 0.010 0 0
1 172 GLU QB 41 no 100.0 100.0 0.359 0.359 0.000 1 0 no 0.000 0 0
1 173 LEU QB 40 no 100.0 100.0 0.704 0.704 0.000 1 0 no 0.000 0 0
1 173 LEU QD 20 no 40.0 32.2 2.094 6.494 4.400 5 4 yes 2.353 12 15
1 174 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 176 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 178 VAL QG 10 no 100.0 99.6 5.802 5.825 0.023 11 3 no 0.000 0 0
1 179 GLU QB 22 no 90.0 100.0 0.099 0.099 0.000 4 1 no 0.000 0 0
1 179 GLU QG 28 no 85.0 2.7 0.004 0.160 0.156 3 3 yes 1.092 2 4
1 180 LYS QB 39 yes 100.0 100.0 0.578 0.578 0.000 1 0 no 0.003 0 0
1 180 LYS QE 15 yes 80.0 87.8 0.869 0.990 0.121 5 0 yes 1.168 1 3
stop_
save_
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