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 |
|
|
443274 |
2ked   |
16143 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ked
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.437
_Stereo_assign_list.Total_e_high_states 68.284
_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 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TYR QB 75 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.196 0 0
1 10 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 11 CYS QB 32 no 100.0 99.9 1.227 1.227 0.001 9 3 no 0.081 0 0
1 12 PRO QB 63 no 90.0 98.1 0.238 0.243 0.005 4 0 no 0.131 0 0
1 13 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 14 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 26 no 100.0 98.4 0.026 0.026 0.000 11 4 no 0.193 0 0
1 17 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 17 GLU QG 60 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.183 0 0
1 18 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.020 0 0
1 19 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QB 9 no 100.0 99.9 1.262 1.263 0.001 18 4 no 0.059 0 0
1 24 ASN QB 28 no 100.0 0.0 0.000 0.010 0.010 10 2 no 0.180 0 0
1 24 ASN QD 15 no 100.0 98.7 0.209 0.211 0.003 16 6 no 0.092 0 0
1 26 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 26 LYS QE 49 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.172 0 0
1 27 HIS QB 54 no 100.0 99.8 3.143 3.150 0.007 5 2 no 0.096 0 0
1 28 LEU QB 34 no 30.0 87.7 0.020 0.023 0.003 9 4 no 0.133 0 0
1 28 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.172 0 0
1 29 LYS QB 16 no 100.0 98.9 1.356 1.371 0.015 15 0 no 0.185 0 0
1 30 ILE QG 12 no 100.0 100.0 3.021 3.022 0.001 17 2 no 0.033 0 0
1 32 ASN QB 43 no 20.0 74.8 0.000 0.000 0.000 7 2 no 0.030 0 0
1 32 ASN QD 66 no 10.0 95.8 0.013 0.014 0.001 3 0 no 0.057 0 0
1 34 PRO QB 55 no 100.0 89.6 0.004 0.005 0.001 5 4 no 0.182 0 0
1 34 PRO QD 40 no 100.0 99.3 0.533 0.536 0.004 7 0 no 0.161 0 0
1 34 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 35 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 ASN QD 46 no 50.0 90.7 0.048 0.053 0.005 7 4 no 0.182 0 0
1 36 CYS QB 19 no 90.0 98.9 0.205 0.207 0.002 15 5 no 0.084 0 0
1 38 LEU QB 45 no 100.0 99.9 0.518 0.518 0.000 7 4 no 0.088 0 0
1 38 LEU QD 51 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.118 0 0
1 39 GLN QB 39 no 50.0 99.6 0.002 0.002 0.000 8 4 no 0.009 0 0
1 39 GLN QE 4 no 100.0 99.3 1.295 1.305 0.009 27 10 no 0.152 0 0
1 39 GLN QG 42 no 75.0 94.2 0.045 0.048 0.003 7 2 no 0.131 0 0
1 40 ILE QG 24 no 100.0 100.0 2.712 2.712 0.000 12 2 no 0.012 0 0
1 43 ARG QB 7 no 100.0 97.3 0.157 0.162 0.004 18 2 no 0.091 0 0
1 43 ARG QG 31 no 100.0 98.0 1.156 1.180 0.024 9 3 no 0.309 0 0
1 44 LEU QB 11 no 100.0 99.0 0.954 0.963 0.009 18 9 no 0.130 0 0
1 44 LEU QD 1 no 100.0 100.0 25.835 25.842 0.007 32 16 no 0.155 0 0
1 45 LYS QB 25 no 100.0 100.0 0.980 0.980 0.000 11 4 no 0.000 0 0
1 45 LYS QE 53 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.058 0 0
1 45 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 65 no 100.0 100.0 0.005 0.005 0.000 4 1 no 0.191 0 0
1 47 ASN QD 22 no 75.0 61.2 0.005 0.008 0.003 13 8 no 0.104 0 0
1 48 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 48 ASN QD 68 no 40.0 97.6 0.032 0.033 0.001 2 0 no 0.083 0 0
1 49 ARG QB 21 no 95.0 99.8 2.880 2.887 0.007 13 7 no 0.104 0 0
1 49 ARG QD 27 no 95.0 96.2 0.356 0.370 0.014 11 7 no 0.246 0 0
1 50 GLN QB 33 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.017 0 0
1 50 GLN QE 52 no 100.0 99.9 0.167 0.167 0.000 6 3 no 0.043 0 0
1 50 GLN QG 18 no 100.0 73.5 0.069 0.094 0.025 15 2 no 0.217 0 0
1 51 VAL QG 20 no 100.0 100.0 1.113 1.113 0.000 13 2 no 0.053 0 0
1 52 CYS QB 17 no 100.0 96.8 0.776 0.802 0.026 15 2 no 0.193 0 0
1 53 ILE QG 6 no 100.0 98.7 1.396 1.414 0.018 19 1 no 0.121 0 0
1 54 ASP QB 3 no 100.0 99.3 5.646 5.685 0.039 27 9 no 0.236 0 0
1 55 PRO QD 23 no 5.0 100.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 57 LEU QB 5 no 100.0 98.0 0.755 0.771 0.016 22 6 no 0.125 0 0
1 57 LEU QD 2 no 100.0 99.8 4.140 4.150 0.010 31 9 no 0.141 0 0
1 58 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 59 TRP QB 29 no 100.0 99.9 0.423 0.423 0.000 10 4 no 0.035 0 0
1 60 ILE QG 10 no 100.0 98.9 0.668 0.676 0.008 18 7 no 0.099 0 0
1 61 GLN QE 41 no 100.0 98.9 0.154 0.155 0.002 7 2 no 0.074 0 0
1 61 GLN QG 36 no 100.0 100.0 0.381 0.381 0.000 8 0 no 0.015 0 0
1 62 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 62 GLU QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 63 TYR QB 13 no 100.0 95.9 0.503 0.524 0.021 17 4 no 0.174 0 0
1 64 LEU QB 44 no 100.0 100.0 0.040 0.040 0.000 7 4 no 0.000 0 0
1 64 LEU QD 14 no 100.0 98.3 3.357 3.413 0.057 17 8 no 0.214 0 0
1 65 GLU QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 65 GLU QG 58 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 66 LYS QG 30 no 90.0 52.7 0.020 0.038 0.018 9 0 no 0.246 0 0
1 68 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QB 35 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
stop_
save_
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