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 |
|
|
632715 |
6ewt   |
34194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ewt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.448
_Stereo_assign_list.Total_e_high_states 317.624
_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 QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QE 55 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.091 0 0
1 2 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QB 61 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.087 0 0
1 3 ASN QD 25 no 100.0 98.6 1.009 1.023 0.014 15 1 no 0.096 0 0
1 6 LYS QB 24 no 100.0 99.9 4.225 4.231 0.006 15 1 no 0.073 0 0
1 6 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 7 ILE QG 28 no 100.0 99.8 4.838 4.845 0.008 14 2 no 0.075 0 0
1 8 VAL QG 4 no 100.0 99.9 17.527 17.537 0.010 37 10 no 0.090 0 0
1 9 ASN QB 41 no 100.0 99.8 5.963 5.976 0.014 11 0 no 0.075 0 0
1 9 ASN QD 31 no 100.0 99.8 5.147 5.155 0.008 13 0 no 0.095 0 0
1 10 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 12 LEU QB 35 no 100.0 99.8 2.621 2.627 0.006 13 4 no 0.074 0 0
1 12 LEU QD 29 no 100.0 100.0 19.719 19.725 0.006 14 3 no 0.102 0 0
1 13 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 14 GLN QB 33 no 100.0 99.9 1.386 1.387 0.001 13 3 no 0.066 0 0
1 14 GLN QE 14 no 100.0 99.5 2.238 2.250 0.012 19 6 no 0.087 0 0
1 14 GLN QG 50 no 100.0 100.0 2.262 2.262 0.001 9 5 no 0.102 0 0
1 15 GLY QA 42 no 100.0 99.7 4.246 4.258 0.012 11 1 no 0.089 0 0
1 18 LEU QB 5 no 100.0 99.8 6.401 6.415 0.014 33 11 no 0.097 0 0
1 18 LEU QD 1 no 100.0 99.9 70.490 70.530 0.040 75 22 no 0.139 0 0
1 19 PHE QB 39 no 100.0 99.9 7.039 7.045 0.006 12 4 no 0.072 0 0
1 20 VAL QG 6 no 90.0 0.0 0.000 0.005 0.005 25 4 no 0.103 0 0
1 21 SER QB 13 no 100.0 99.8 1.905 1.909 0.004 20 6 no 0.080 0 0
1 22 ASP QB 70 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.068 0 0
1 23 ASN QB 34 no 100.0 99.4 0.836 0.841 0.005 13 4 no 0.081 0 0
1 23 ASN QD 49 no 100.0 99.8 2.770 2.776 0.006 9 2 no 0.082 0 0
1 24 LYS QB 12 no 100.0 99.9 5.929 5.937 0.008 20 5 no 0.081 0 0
1 24 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 11 no 100.0 99.6 3.042 3.054 0.012 21 9 no 0.093 0 0
1 25 LEU QD 27 no 35.0 38.0 0.002 0.006 0.004 15 8 no 0.078 0 0
1 26 LYS QB 43 no 100.0 99.9 0.473 0.474 0.001 11 2 no 0.061 0 0
1 26 LYS QD 26 no 100.0 99.7 1.251 1.254 0.003 15 6 no 0.078 0 0
1 26 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 48 no 100.0 99.8 1.612 1.615 0.003 9 2 no 0.080 0 0
1 27 TYR QB 7 no 100.0 99.8 5.403 5.414 0.011 25 5 no 0.129 0 0
1 28 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QE 67 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.066 0 0
1 31 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QD 60 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.084 0 0
1 33 SER QB 59 no 100.0 99.0 0.391 0.395 0.004 6 0 no 0.088 0 0
1 34 ILE QG 46 no 100.0 99.8 2.080 2.084 0.004 10 2 no 0.070 0 0
1 35 PRO QB 40 no 100.0 99.5 2.653 2.666 0.013 12 5 no 0.088 0 0
1 35 PRO QD 20 no 100.0 99.8 3.602 3.609 0.007 17 7 no 0.084 0 0
1 35 PRO QG 63 no 100.0 100.0 0.727 0.727 0.000 6 3 no 0.000 0 0
1 37 GLU QB 58 no 100.0 99.7 2.946 2.955 0.008 7 1 no 0.097 0 0
1 37 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 38 LEU QB 19 no 100.0 99.9 9.629 9.637 0.007 17 6 no 0.129 0 0
1 38 LEU QD 3 no 100.0 99.8 20.971 21.004 0.032 42 20 no 0.102 0 0
1 39 LEU QB 56 no 100.0 99.9 1.904 1.906 0.002 8 3 no 0.058 0 0
1 39 LEU QD 37 no 100.0 99.9 6.308 6.312 0.004 12 3 no 0.083 0 0
1 40 GLU QG 53 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.070 0 0
1 41 GLU QB 23 no 100.0 99.9 8.052 8.061 0.009 15 1 no 0.095 0 0
1 42 TRP QB 18 no 100.0 99.6 3.144 3.157 0.013 17 4 no 0.078 0 0
1 43 LYS QB 38 no 100.0 100.0 1.588 1.588 0.001 12 4 no 0.058 0 0
1 43 LYS QD 54 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.078 0 0
1 43 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 36 no 100.0 99.9 2.822 2.825 0.003 12 3 no 0.101 0 0
1 44 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.064 0 0
1 44 GLN QG 52 no 100.0 100.0 1.865 1.865 0.001 8 0 no 0.055 0 0
1 45 HIS QB 8 no 100.0 99.8 3.568 3.574 0.006 24 7 no 0.101 0 0
1 46 LYS QB 21 no 100.0 99.9 4.400 4.406 0.005 16 2 no 0.090 0 0
1 46 LYS QD 51 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.072 0 0
1 46 LYS QE 62 no 0.0 0.0 0.000 0.003 0.003 6 2 no 0.066 0 0
1 47 GLN QB 45 no 100.0 99.6 1.694 1.701 0.007 11 5 no 0.075 0 0
1 47 GLN QE 17 no 100.0 99.5 2.265 2.275 0.011 17 4 no 0.076 0 0
1 48 GLU QG 44 no 100.0 99.9 3.121 3.123 0.002 11 3 no 0.080 0 0
1 49 LEU QB 15 no 100.0 99.8 1.791 1.796 0.004 18 7 no 0.077 0 0
1 49 LEU QD 9 no 100.0 0.0 0.000 0.006 0.006 24 8 no 0.092 0 0
1 50 ILE QG 22 no 100.0 100.0 3.426 3.428 0.001 16 5 no 0.058 0 0
1 51 ASP QB 57 no 100.0 99.1 0.324 0.327 0.003 7 0 no 0.070 0 0
1 52 PHE QB 16 no 100.0 99.7 1.466 1.471 0.005 17 1 no 0.071 0 0
1 53 LEU QB 10 no 100.0 99.8 3.830 3.837 0.007 21 5 no 0.087 0 0
1 53 LEU QD 2 no 100.0 100.0 37.387 37.400 0.013 56 22 no 0.111 0 0
1 55 GLN QE 30 no 100.0 99.4 1.301 1.309 0.008 14 4 no 0.092 0 0
1 55 GLN QG 32 no 100.0 99.8 5.587 5.598 0.011 13 1 no 0.074 0 0
1 56 LEU QD 47 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.092 0 0
1 57 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.077 0 0
1 59 GLU QB 65 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 60 GLU QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 61 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
stop_
save_
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