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 |
|
|
539428 |
2lss   |
18442 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lss
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.6
_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 0.789
_Stereo_assign_list.Total_e_high_states 245.435
_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 4 ASN QB 47 no 65.0 99.4 0.373 0.375 0.002 24 12 no 0.072 0 0
1 4 ASN QD 60 no 95.0 100.0 0.224 0.224 0.000 12 12 no 0.013 0 0
1 5 ILE QG 10 no 100.0 99.8 5.921 5.935 0.014 48 2 no 0.107 0 0
1 7 GLY QA 49 no 50.0 84.6 0.298 0.352 0.054 20 0 no 0.795 0 12
1 8 LYS QB 24 no 100.0 99.7 7.518 7.544 0.026 36 0 no 0.355 0 0
1 9 VAL QG 3 no 100.0 99.9 17.910 17.920 0.010 66 18 no 0.118 0 0
1 10 LYS QB 18 no 40.0 87.8 0.059 0.067 0.008 42 4 no 0.124 0 0
1 11 TRP QB 32 no 100.0 100.0 0.018 0.018 0.000 32 0 no 0.095 0 0
1 12 TYR QB 34 no 100.0 100.0 0.000 0.000 0.000 32 12 no 0.006 0 0
1 13 ASN QB 44 no 70.0 99.8 0.599 0.600 0.001 26 8 no 0.072 0 0
1 13 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 16 LYS QB 8 no 100.0 99.5 2.065 2.076 0.010 50 20 no 0.131 0 0
1 16 LYS QD 43 no 30.0 95.4 0.214 0.225 0.010 28 18 no 0.131 0 0
1 17 ASN QB 31 no 50.0 97.2 0.106 0.109 0.003 34 18 no 0.106 0 0
1 17 ASN QD 53 no 100.0 99.5 0.601 0.604 0.003 18 12 no 0.089 0 0
1 18 PHE QB 45 no 70.0 97.9 0.093 0.095 0.002 24 0 no 0.101 0 0
1 19 GLY QA 22 yes 100.0 100.0 0.591 0.591 0.000 38 4 no 0.031 0 0
1 20 PHE QB 16 no 100.0 92.8 0.113 0.122 0.009 44 4 no 0.089 0 0
1 21 ILE QG 46 no 100.0 99.8 1.692 1.696 0.004 24 4 no 0.059 0 0
1 23 GLN QE 42 no 90.0 95.9 0.595 0.621 0.025 28 16 no 0.242 0 0
1 23 GLN QG 19 no 100.0 84.0 0.127 0.151 0.024 42 12 no 0.157 0 0
1 24 ASP QB 57 no 55.0 75.7 0.091 0.120 0.029 16 0 no 0.170 0 0
1 25 ASN QD 64 no 40.0 78.4 0.028 0.036 0.008 4 0 no 0.143 0 0
1 26 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 27 GLY QA 50 no 95.0 98.4 1.004 1.020 0.016 20 4 no 0.174 0 0
1 28 LYS QB 29 no 70.0 85.1 0.011 0.012 0.002 34 0 no 0.086 0 0
1 30 VAL QG 2 no 100.0 99.8 21.288 21.330 0.042 74 4 no 0.155 0 0
1 32 VAL QG 1 no 100.0 100.0 59.088 59.098 0.010 78 10 no 0.110 0 0
1 34 LYS QB 15 no 100.0 99.8 1.027 1.028 0.002 46 24 no 0.074 0 0
1 34 LYS QD 40 no 100.0 98.9 3.151 3.186 0.035 30 20 no 0.181 0 0
1 34 LYS QG 39 no 95.0 99.2 0.002 0.002 0.000 30 18 no 0.044 0 0
1 41 GLY QA 52 no 100.0 100.0 0.087 0.087 0.000 18 0 no 0.000 0 0
1 42 LEU QB 11 no 10.0 92.2 0.043 0.046 0.004 48 18 no 0.134 0 0
1 42 LEU QD 9 no 100.0 99.9 10.089 10.098 0.009 50 22 no 0.167 0 0
1 44 SER QB 59 no 55.0 27.1 0.003 0.009 0.007 12 0 no 0.188 0 0
1 45 LEU QB 6 no 100.0 100.0 0.024 0.024 0.000 52 24 no 0.205 0 0
1 45 LEU QD 27 no 100.0 99.9 5.397 5.400 0.003 36 18 no 0.134 0 0
1 46 GLU QB 36 no 100.0 100.0 1.038 1.039 0.000 30 0 no 0.039 0 0
1 47 GLU QB 35 no 25.0 99.1 0.148 0.150 0.001 32 16 no 0.073 0 0
1 47 GLU QG 26 no 100.0 94.5 0.401 0.424 0.023 36 16 no 0.154 0 0
1 48 GLY QA 56 no 100.0 100.0 0.000 0.000 0.000 16 0 no 0.044 0 0
1 49 GLN QB 14 no 100.0 93.6 0.067 0.072 0.005 46 22 no 0.055 0 0
1 49 GLN QE 58 no 100.0 99.9 3.879 3.883 0.004 14 4 no 0.092 0 0
1 49 GLN QG 30 no 100.0 99.2 1.868 1.884 0.016 34 18 no 0.127 0 0
1 50 ASP QB 37 no 100.0 100.0 5.073 5.073 0.000 30 4 no 0.056 0 0
1 51 VAL QG 25 no 100.0 99.7 25.117 25.180 0.063 36 2 no 0.229 0 0
1 52 ILE QG 48 no 100.0 99.9 0.169 0.169 0.000 22 0 no 0.021 0 0
1 53 PHE QB 5 no 100.0 99.2 6.692 6.747 0.055 54 12 no 0.193 0 0
1 54 ASP QB 33 no 100.0 100.0 0.371 0.371 0.000 32 6 no 0.008 0 0
1 55 LEU QB 13 no 75.0 84.8 0.141 0.167 0.025 46 18 no 0.164 0 0
1 55 LEU QD 20 no 100.0 99.1 2.631 2.655 0.024 42 20 no 0.155 0 0
1 57 GLU QG 51 no 60.0 98.9 0.355 0.359 0.004 18 0 no 0.145 0 0
1 59 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 60 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 63 TYR QB 28 no 100.0 65.1 0.039 0.059 0.021 34 0 no 0.142 0 0
1 65 VAL QG 21 no 100.0 100.0 18.578 18.578 0.000 40 8 no 0.026 0 0
1 66 ASN QB 41 no 95.0 29.0 0.007 0.025 0.018 28 8 no 0.141 0 0
1 66 ASN QD 62 no 100.0 100.0 0.106 0.106 0.000 8 8 no 0.000 0 0
1 67 LEU QB 17 no 100.0 99.9 0.899 0.900 0.001 44 20 no 0.046 0 0
1 67 LEU QD 4 no 100.0 99.8 31.526 31.591 0.065 64 26 no 0.193 0 0
1 68 ARG QB 7 no 95.0 98.0 1.993 2.033 0.040 50 16 no 0.206 0 0
1 68 ARG QD 38 no 100.0 99.3 2.298 2.315 0.016 30 16 no 0.243 0 0
1 69 ILE QG 23 no 65.0 81.2 0.109 0.134 0.025 36 0 no 0.216 0 0
1 70 LYS QB 12 no 100.0 98.3 0.691 0.703 0.012 46 4 no 0.133 0 0
stop_
save_
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