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 |
|
|
589118 |
2mxd   |
25404 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.445
_Stereo_assign_list.Total_e_high_states 129.748
_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 7 LEU QB 15 no 100.0 99.8 2.828 2.834 0.006 12 5 no 0.167 0 0
1 7 LEU QD 1 no 100.0 98.0 13.485 13.756 0.270 29 7 yes 1.235 2 7
1 8 ARG QB 10 no 100.0 99.4 0.265 0.266 0.001 14 0 no 0.169 0 0
1 9 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 39 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.146 0 0
1 11 GLU QG 66 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.202 0 0
1 12 TYR QB 53 no 45.0 100.0 0.014 0.014 0.000 3 0 no 0.000 0 0
1 12 TYR QD 51 no 65.0 56.4 0.595 1.054 0.459 4 1 no 0.973 0 12
1 14 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 15 TRP QB 4 no 100.0 99.5 4.695 4.720 0.024 22 7 no 0.190 0 0
1 16 GLN QB 20 no 100.0 100.0 4.192 4.192 0.000 10 0 no 0.000 0 0
1 16 GLN QE 31 no 100.0 100.0 3.978 3.979 0.001 8 2 no 0.067 0 0
1 16 GLN QG 11 no 100.0 100.0 0.942 0.943 0.000 14 1 no 0.033 0 0
1 17 ASP QB 30 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.134 0 0
1 18 ILE QG 41 no 95.0 96.8 0.036 0.038 0.001 5 0 no 0.096 0 0
1 19 ILE QG 12 no 100.0 99.3 3.346 3.368 0.022 13 0 no 0.165 0 0
1 20 ARG QB 9 no 100.0 92.1 1.676 1.819 0.144 15 1 no 0.697 0 6
1 21 ASP QB 35 no 90.0 96.0 0.100 0.104 0.004 7 1 no 0.132 0 0
1 22 TRP QB 32 no 100.0 100.0 0.075 0.075 0.000 8 4 no 0.000 0 0
1 24 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 LYS QG 54 no 85.0 100.0 0.169 0.169 0.000 3 2 no 0.000 0 0
1 25 GLU QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.132 0 0
1 26 MET QG 27 no 80.0 95.4 0.071 0.074 0.003 8 0 no 0.168 0 0
1 28 VAL QG 2 no 100.0 100.0 13.673 13.677 0.004 26 6 no 0.172 0 0
1 29 GLN QB 33 no 100.0 98.6 1.659 1.683 0.024 7 0 no 0.202 0 0
1 29 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 30 GLN QB 14 no 100.0 99.9 1.914 1.916 0.001 12 2 no 0.075 0 0
1 30 GLN QG 13 no 100.0 99.4 3.880 3.904 0.024 12 2 no 0.287 0 0
1 31 PHE QB 8 no 100.0 99.9 1.144 1.144 0.001 16 5 no 0.099 0 0
1 31 PHE QD 7 no 100.0 99.9 23.049 23.071 0.022 16 5 no 0.323 0 0
1 31 PHE QE 70 no 100.0 100.0 1.127 1.127 0.000 1 0 no 0.000 0 0
1 32 LEU QB 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 32 LEU QD 17 no 50.0 100.0 0.233 0.233 0.000 11 0 no 0.000 0 0
1 33 ASP QB 28 no 100.0 100.0 0.803 0.804 0.000 8 1 no 0.051 0 0
1 34 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 3 no 100.0 99.9 2.163 2.164 0.001 22 2 no 0.091 0 0
1 35 LYS QB 50 no 100.0 100.0 0.851 0.851 0.000 4 1 no 0.000 0 0
1 35 LYS QG 29 no 100.0 96.0 1.441 1.501 0.060 8 2 no 0.402 0 0
1 36 GLU QB 24 no 100.0 100.0 1.235 1.235 0.000 9 2 no 0.051 0 0
1 36 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QB 6 no 100.0 99.7 2.942 2.950 0.008 16 3 no 0.279 0 0
1 39 LEU QD 5 no 100.0 100.0 0.463 0.463 0.000 21 3 no 0.008 0 0
1 45 PRO QB 48 no 100.0 99.7 1.536 1.540 0.004 4 0 no 0.084 0 0
1 45 PRO QG 37 no 100.0 100.0 0.933 0.933 0.000 6 0 no 0.000 0 0
1 46 ASP QB 36 no 100.0 99.8 0.648 0.649 0.001 7 3 no 0.078 0 0
1 47 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QB 23 no 100.0 96.7 0.689 0.712 0.023 9 1 no 0.240 0 0
1 48 GLN QG 18 no 100.0 99.5 3.443 3.461 0.017 11 2 no 0.264 0 0
1 49 ARG QB 43 no 100.0 100.0 5.000 5.001 0.002 5 3 no 0.078 0 0
1 49 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QG 42 no 85.0 100.0 0.110 0.110 0.000 5 1 no 0.014 0 0
1 51 ASN QB 22 no 100.0 99.7 1.153 1.157 0.004 10 3 no 0.188 0 0
1 51 ASN QD 52 no 100.0 94.3 0.065 0.069 0.004 4 2 no 0.188 0 0
1 53 TRP QB 46 no 100.0 100.0 0.326 0.326 0.000 4 0 no 0.000 0 0
1 54 LEU QB 40 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 54 LEU QD 25 no 100.0 100.0 11.334 11.338 0.004 9 4 no 0.285 0 0
1 55 GLU QB 21 no 100.0 99.9 0.303 0.303 0.000 10 1 no 0.069 0 0
1 56 LEU QB 26 no 100.0 99.7 1.994 2.000 0.006 8 0 no 0.163 0 0
1 56 LEU QD 34 no 100.0 95.6 0.786 0.822 0.036 7 1 no 0.286 0 0
1 57 ARG QB 19 no 95.0 92.4 0.671 0.726 0.055 11 5 no 0.390 0 0
1 57 ARG QD 16 no 100.0 99.7 2.157 2.163 0.006 12 7 no 0.117 0 0
1 57 ARG QG 45 no 90.0 61.4 0.178 0.290 0.112 4 0 no 0.367 0 0
1 59 LYS QG 44 no 100.0 0.0 0.000 0.040 0.040 4 0 no 0.300 0 0
1 60 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QG 68 no 100.0 0.0 0.000 0.021 0.021 2 2 no 0.390 0 0
1 61 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 55 no 95.0 100.0 3.932 3.933 0.001 2 0 no 0.076 0 0
stop_
save_
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