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 |
|
|
557680 |
2lyr   |
17897 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 0.511
_Stereo_assign_list.Total_e_high_states 68.567
_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 ILE QG 26 no 0.0 0.0 0.000 0.005 0.005 4 2 no 0.227 0 0
1 6 LEU QD 1 no 100.0 99.8 11.124 11.145 0.021 27 13 no 0.210 0 0
1 7 LYS QB 18 no 55.0 99.4 0.167 0.168 0.001 6 6 no 0.088 0 0
1 7 LYS QD 33 no 90.0 99.7 0.464 0.465 0.001 3 2 no 0.127 0 0
1 7 LYS QE 2 no 100.0 98.1 1.174 1.197 0.023 13 9 no 0.291 0 0
1 7 LYS QG 24 no 100.0 93.9 0.147 0.156 0.009 5 4 no 0.257 0 0
1 8 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 8 LEU QD 8 no 95.0 99.7 1.520 1.525 0.005 9 6 no 0.176 0 0
1 9 ILE QG 41 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 10 ARG QG 14 no 25.0 88.2 0.102 0.116 0.014 7 6 no 0.284 0 0
1 11 GLU QG 35 no 85.0 99.4 3.145 3.164 0.020 3 3 no 0.254 0 0
1 12 LYS QB 52 no 15.0 28.6 0.004 0.013 0.010 1 1 no 0.248 0 0
1 12 LYS QD 25 no 60.0 98.1 0.577 0.588 0.011 4 1 no 0.195 0 0
1 12 LYS QE 5 no 100.0 95.1 1.210 1.272 0.062 10 5 no 0.299 0 0
1 12 LYS QG 17 no 80.0 99.9 0.224 0.224 0.000 6 2 no 0.068 0 0
1 13 LYS QB 12 no 85.0 99.1 0.246 0.248 0.002 7 4 no 0.153 0 0
1 13 LYS QD 11 no 100.0 98.8 2.469 2.499 0.030 7 2 no 0.296 0 0
1 13 LYS QE 30 no 80.0 99.2 0.562 0.567 0.005 4 4 no 0.179 0 0
1 13 LYS QG 16 no 80.0 99.0 1.194 1.206 0.013 6 2 no 0.288 0 0
1 14 LYS QD 32 no 95.0 99.9 2.902 2.904 0.002 3 2 no 0.153 0 0
1 14 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 LYS QG 22 no 100.0 99.3 2.196 2.211 0.015 5 2 no 0.288 0 0
1 15 ILE QG 7 no 100.0 99.0 4.012 4.051 0.039 9 5 no 0.284 0 0
1 19 GLU QG 49 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.068 0 0
1 20 LEU QD 20 no 65.0 99.3 0.528 0.531 0.003 5 1 no 0.133 0 0
1 23 LEU QD 15 no 100.0 99.9 5.353 5.358 0.005 6 0 no 0.158 0 0
1 24 LEU QD 3 no 100.0 99.7 5.458 5.475 0.017 12 9 no 0.203 0 0
1 25 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 26 VAL QG 23 no 100.0 99.9 10.439 10.446 0.007 5 4 no 0.255 0 0
1 28 ARG QB 4 no 45.0 25.5 0.006 0.025 0.019 11 6 no 0.248 0 0
1 28 ARG QD 34 no 100.0 0.0 0.000 0.002 0.002 3 3 no 0.114 0 0
1 28 ARG QG 27 no 65.0 96.8 0.281 0.290 0.009 4 3 no 0.227 0 0
1 29 GLN QB 48 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 GLN QG 31 no 40.0 98.9 0.125 0.127 0.001 3 2 no 0.146 0 0
1 31 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 47 no 35.0 6.1 0.000 0.007 0.007 1 0 no 0.290 0 0
1 38 LYS QD 19 no 75.0 97.3 0.682 0.701 0.019 5 0 no 0.230 0 0
1 38 LYS QG 38 no 10.0 31.4 0.006 0.019 0.013 2 0 no 0.232 0 0
1 39 TYR QD 46 no 20.0 96.3 0.227 0.236 0.009 1 0 no 0.326 0 0
1 39 TYR QE 45 no 20.0 97.7 0.516 0.528 0.012 1 0 no 0.416 0 0
1 41 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 PRO QD 29 no 50.0 99.7 0.200 0.201 0.001 4 4 no 0.093 0 0
1 41 PRO QG 43 no 95.0 76.2 0.000 0.000 0.000 2 2 no 0.098 0 0
1 43 LEU QD 9 no 80.0 99.6 2.376 2.385 0.008 8 4 no 0.199 0 0
1 45 LEU QD 13 no 95.0 98.9 1.070 1.082 0.011 7 5 no 0.255 0 0
1 47 LEU QD 37 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.266 0 0
1 53 LEU QD 10 no 100.0 0.0 0.000 0.016 0.016 8 6 no 0.265 0 0
1 54 ASN QB 28 no 45.0 91.7 0.266 0.290 0.024 4 4 no 0.296 0 0
1 57 LEU QD 6 no 100.0 99.7 5.963 5.981 0.018 9 5 no 0.232 0 0
1 64 GLN QB 36 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.193 0 0
1 64 GLN QG 21 no 80.0 99.5 1.118 1.123 0.005 5 2 no 0.227 0 0
stop_
save_
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