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 |
|
|
441842 |
2kbn   |
16051 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kbn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.052
_Stereo_assign_list.Total_e_high_states 95.843
_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 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 LEU QD 11 no 85.0 100.0 8.446 8.447 0.001 19 7 no 0.095 0 0
1 7 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 13 no 100.0 100.0 8.707 8.708 0.000 16 0 no 0.040 0 0
1 10 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 ILE QG 21 no 95.0 90.8 0.024 0.027 0.002 11 1 no 0.144 0 0
1 12 VAL QG 35 no 100.0 99.9 1.435 1.437 0.002 8 0 no 0.187 0 0
1 13 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 75 no 70.0 87.8 0.034 0.039 0.005 3 0 no 0.148 0 0
1 14 ASN QD 67 no 5.0 81.9 0.002 0.002 0.000 4 0 no 0.090 0 0
1 15 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0
1 16 GLN QG 37 no 5.0 99.8 0.032 0.032 0.000 8 1 no 0.022 0 0
1 17 TRP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 ASN QD 103 no 15.0 100.0 0.043 0.043 0.000 1 0 no 0.000 0 0
1 20 LEU QB 33 no 10.0 100.0 0.001 0.001 0.000 9 5 no 0.000 0 0
1 21 LYS QD 58 no 45.0 99.8 0.525 0.526 0.001 5 0 no 0.061 0 0
1 21 LYS QE 102 no 25.0 100.0 0.020 0.020 0.000 1 0 no 0.000 0 0
1 23 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 4 no 100.0 100.0 9.189 9.189 0.000 28 9 no 0.046 0 0
1 25 ILE QG 24 no 60.0 99.9 0.097 0.097 0.000 10 0 no 0.024 0 0
1 26 GLN QG 91 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 27 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 27 LEU QD 10 no 90.0 99.9 2.070 2.072 0.002 19 7 no 0.100 0 0
1 28 TRP QB 66 no 35.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 30 ASN QD 23 no 95.0 99.9 0.768 0.769 0.001 10 0 no 0.067 0 0
1 34 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 37 GLN QE 53 no 0.0 0.0 0.000 0.000 0.000 6 6 no 0.026 0 0
1 39 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 29 no 90.0 98.0 0.313 0.319 0.006 9 2 no 0.142 0 0
1 40 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.055 0 0
1 41 LEU QB 31 no 100.0 100.0 0.723 0.723 0.000 9 4 no 0.035 0 0
1 41 LEU QD 6 no 100.0 100.0 2.425 2.425 0.000 27 12 no 0.011 0 0
1 42 GLY QA 17 no 100.0 84.8 0.000 0.000 0.000 13 2 no 0.047 0 0
1 43 ASP QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.131 0 0
1 44 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 57 no 80.0 15.2 0.000 0.003 0.002 5 0 no 0.229 0 0
1 49 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 49 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 52 ILE QG 27 no 80.0 99.8 0.157 0.157 0.000 9 0 no 0.043 0 0
1 53 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 54 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 54 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.026 0 0
1 54 LYS QG 28 no 25.0 98.4 0.202 0.206 0.003 9 2 no 0.165 0 0
1 55 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QD 101 no 15.0 71.0 0.000 0.000 0.000 1 0 no 0.035 0 0
1 58 LEU QD 12 no 100.0 100.0 0.886 0.886 0.000 17 0 no 0.045 0 0
1 59 PRO QD 100 no 65.0 100.0 0.242 0.242 0.000 1 0 no 0.000 0 0
1 60 LEU QB 34 no 100.0 100.0 1.520 1.520 0.000 9 6 no 0.026 0 0
1 60 LEU QD 14 no 100.0 100.0 1.786 1.786 0.000 14 6 no 0.007 0 0
1 61 LEU QB 32 no 95.0 100.0 0.019 0.019 0.000 9 5 no 0.000 0 0
1 61 LEU QD 3 no 100.0 99.9 0.792 0.793 0.000 30 14 no 0.060 0 0
1 62 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QE 55 no 80.0 100.0 0.281 0.282 0.000 5 0 no 0.022 0 0
1 63 GLN QG 22 no 100.0 99.9 1.559 1.561 0.002 11 3 no 0.108 0 0
1 65 GLU QB 54 no 100.0 100.0 0.211 0.211 0.000 5 0 no 0.000 0 0
1 66 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 67 TYR QB 19 no 100.0 99.9 0.202 0.203 0.000 13 4 no 0.046 0 0
1 68 LEU QB 18 no 100.0 100.0 0.002 0.002 0.000 13 4 no 0.097 0 0
1 68 LEU QD 1 no 100.0 99.9 5.508 5.511 0.003 35 15 no 0.168 0 0
1 69 LEU QB 15 no 95.0 100.0 0.572 0.572 0.000 14 11 no 0.000 0 0
1 69 LEU QD 2 no 100.0 100.0 2.442 2.443 0.001 32 22 no 0.092 0 0
1 70 ARG QD 40 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.073 0 0
1 70 ARG QG 30 no 10.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 71 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 5 no 100.0 100.0 3.304 3.304 0.000 27 10 no 0.059 0 0
1 73 VAL QG 8 no 100.0 100.0 17.695 17.697 0.002 26 10 no 0.082 0 0
1 74 VAL QG 9 no 100.0 100.0 5.924 5.925 0.000 19 3 no 0.066 0 0
1 75 GLY QA 74 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.038 0 0
1 76 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 78 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PHE QB 39 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 82 GLN QE 61 no 50.0 99.6 0.098 0.098 0.000 4 0 no 0.059 0 0
1 83 VAL QG 20 no 100.0 100.0 5.403 5.404 0.001 12 4 no 0.044 0 0
1 84 GLN QB 26 no 100.0 100.0 0.073 0.073 0.000 10 5 no 0.011 0 0
1 84 GLN QE 52 no 100.0 99.7 0.185 0.186 0.000 6 5 no 0.044 0 0
1 84 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 85 VAL QG 7 no 100.0 100.0 6.533 6.533 0.000 26 10 no 0.022 0 0
1 86 ASN QB 79 no 100.0 99.8 0.000 0.000 0.000 2 0 no 0.049 0 0
1 86 ASN QD 44 no 60.0 100.0 0.349 0.349 0.000 7 2 no 0.024 0 0
1 88 ASN QB 47 no 45.0 94.3 0.078 0.083 0.005 6 0 no 0.168 0 0
1 88 ASN QD 60 no 75.0 99.6 0.193 0.193 0.001 4 0 no 0.075 0 0
1 89 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 ILE QG 25 no 100.0 99.9 0.029 0.029 0.000 10 3 no 0.017 0 0
1 92 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 94 LEU QB 38 no 100.0 100.0 0.155 0.155 0.000 8 2 no 0.000 0 0
1 94 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 72 no 100.0 100.0 0.683 0.683 0.000 3 0 no 0.000 0 0
1 97 PRO QD 99 no 100.0 100.0 0.661 0.661 0.000 1 0 no 0.044 0 0
1 98 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 16 no 95.0 99.9 2.922 2.926 0.004 13 2 no 0.264 0 0
1 102 LEU QD 42 no 30.0 99.9 0.262 0.262 0.000 7 0 no 0.043 0 0
1 103 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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