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 |
|
|
601836 |
2mzg   |
25487 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 21.3
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.597
_Stereo_assign_list.Total_e_high_states 30.308
_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 2 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QG 75 no 10.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 6 PRO QB 68 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.150 0 0
1 6 PRO QD 74 no 100.0 98.5 0.482 0.490 0.008 1 0 no 0.165 0 0
1 7 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 7 no 100.0 100.0 1.276 1.276 0.000 7 1 no 0.022 0 0
1 8 LEU QB 66 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.134 0 0
1 8 LEU QD 41 yes 100.0 100.0 7.174 7.176 0.002 4 2 no 0.220 0 0
1 9 HIS QB 65 yes 100.0 99.9 0.334 0.334 0.000 2 0 no 0.034 0 0
1 11 CYS QB 14 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 12 SER QB 6 no 80.0 20.8 0.013 0.062 0.049 7 0 no 0.589 0 1
1 13 HIS QB 39 yes 100.0 100.0 0.255 0.255 0.000 4 0 no 0.029 0 0
1 15 ARG QB 38 yes 100.0 100.0 0.134 0.134 0.000 4 0 no 0.000 0 0
1 15 ARG QD 64 no 25.0 71.9 0.000 0.000 0.000 2 0 no 0.036 0 0
1 15 ARG QG 13 yes 90.0 99.1 0.366 0.370 0.003 5 0 no 0.258 0 0
1 16 HIS QB 37 no 100.0 95.1 0.024 0.025 0.001 4 0 no 0.208 0 0
1 17 SER QB 63 no 30.0 45.9 0.003 0.007 0.004 2 0 no 0.201 0 0
1 18 CYS QB 36 yes 100.0 99.5 0.261 0.262 0.001 4 0 no 0.085 0 0
1 19 CYS QB 35 yes 100.0 99.8 0.371 0.372 0.001 4 0 no 0.082 0 0
1 20 ARG QB 34 no 75.0 32.9 0.006 0.017 0.012 4 0 no 0.221 0 0
1 20 ARG QG 43 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.074 0 0
1 21 GLY QA 12 no 45.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 23 MET QB 33 no 95.0 100.0 0.024 0.024 0.000 4 0 no 0.000 0 0
1 23 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 32 yes 100.0 100.0 0.220 0.220 0.000 4 0 no 0.000 0 0
1 25 LYS QB 31 no 60.0 40.4 0.021 0.051 0.031 4 0 no 0.350 0 0
1 25 LYS QG 30 no 70.0 81.7 0.049 0.060 0.011 4 0 no 0.576 0 1
1 26 TYR QB 11 yes 100.0 100.0 1.299 1.299 0.000 5 0 no 0.017 0 0
1 27 VAL QG 5 yes 80.0 61.4 2.262 3.682 1.420 7 0 yes 2.171 9 12
1 29 ASP QB 8 yes 100.0 99.9 0.109 0.109 0.000 6 0 no 0.043 0 0
1 30 CYS QB 29 no 100.0 100.0 0.139 0.139 0.000 4 0 no 0.000 0 0
1 31 PHE QB 28 no 90.0 100.0 0.157 0.157 0.000 4 0 no 0.000 0 0
1 32 TYR QB 27 yes 100.0 99.3 0.192 0.193 0.001 4 0 no 0.098 0 0
1 33 PRO QB 61 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.112 0 0
1 33 PRO QD 60 no 100.0 99.3 0.340 0.342 0.002 2 0 no 0.097 0 0
1 33 PRO QG 73 no 100.0 100.0 0.070 0.070 0.000 1 0 no 0.296 0 0
1 34 GLU QB 26 no 100.0 98.6 0.165 0.167 0.002 4 0 no 0.200 0 0
1 34 GLU QG 59 no 50.0 0.4 0.001 0.279 0.278 2 0 no 0.895 0 8
1 35 GLY QA 25 no 90.0 70.0 0.007 0.010 0.003 4 0 no 0.198 0 0
1 36 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 23 no 25.0 98.1 0.031 0.031 0.001 4 0 no 0.093 0 0
1 38 LYS QD 57 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 38 LYS QG 56 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 40 GLU QB 10 no 75.0 66.1 0.385 0.581 0.197 5 0 yes 1.215 2 4
1 41 VAL QG 4 no 100.0 100.0 4.342 4.342 0.000 7 0 no 0.000 0 0
1 42 CYS QB 3 no 100.0 99.7 0.044 0.044 0.000 7 0 no 0.228 0 0
1 43 SER QB 22 yes 100.0 100.0 0.166 0.166 0.000 4 0 no 0.000 0 0
1 44 CYS QB 2 yes 100.0 99.3 0.412 0.415 0.003 7 0 no 0.079 0 0
1 45 GLN QB 15 no 100.0 100.0 0.327 0.327 0.000 5 1 no 0.000 0 0
1 45 GLN QE 1 no 50.0 0.7 0.036 5.218 5.182 8 7 no 0.220 0 0
1 45 GLN QG 9 no 95.0 99.7 0.095 0.095 0.000 6 4 no 0.371 0 0
1 46 GLN QB 44 no 75.0 65.8 0.025 0.038 0.013 3 1 no 0.283 0 0
1 46 GLN QE 40 no 60.0 100.0 0.028 0.028 0.000 4 2 no 0.000 0 0
1 47 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 PRO QD 55 no 90.0 82.8 0.446 0.539 0.093 2 0 yes 1.001 1 2
1 47 PRO QG 54 no 100.0 75.3 0.011 0.015 0.004 2 0 no 0.154 0 0
1 48 LYS QB 21 no 55.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 48 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 HIS QB 19 no 85.0 54.6 0.023 0.042 0.019 4 0 no 0.379 0 0
1 51 LYS QG 70 no 25.0 8.6 0.004 0.050 0.045 1 0 no 0.438 0 0
1 52 ILE QG 53 no 70.0 23.6 0.014 0.060 0.046 2 0 no 0.407 0 0
1 54 GLU QG 52 no 30.0 99.6 0.029 0.030 0.000 2 0 no 0.036 0 0
1 55 LYS QB 42 no 25.0 34.7 0.015 0.043 0.028 3 0 no 0.656 0 2
1 55 LYS QD 51 no 85.0 53.4 0.035 0.066 0.031 2 0 no 0.591 0 3
1 55 LYS QG 50 no 10.0 8.8 0.001 0.008 0.007 2 0 no 0.249 0 0
1 56 ILE QG 49 no 55.0 21.0 0.019 0.089 0.070 2 0 no 0.430 0 0
1 57 ILE QG 48 no 70.0 64.5 0.042 0.065 0.023 2 0 no 0.377 0 0
1 58 ASP QB 18 yes 100.0 100.0 0.118 0.118 0.000 4 0 no 0.000 0 0
1 59 LYS QB 17 no 35.0 75.6 0.005 0.006 0.002 4 0 no 0.140 0 0
1 59 LYS QG 47 no 50.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 61 LYS QB 16 no 35.0 6.6 0.000 0.003 0.003 4 0 no 0.101 0 0
1 64 LEU QB 46 yes 100.0 100.0 0.250 0.250 0.000 2 0 no 0.000 0 0
1 64 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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