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 |
|
|
617785 |
5msl   |
34082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5msl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 0.428
_Stereo_assign_list.Total_e_high_states 3.628
_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 MET QB 99 no 35.0 65.2 0.005 0.007 0.003 2 0 no 0.126 0 0
1 3 MET QG 102 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.041 0 0
1 5 LEU QB 6 no 100.0 99.1 0.043 0.043 0.000 18 6 no 0.432 0 0
1 5 LEU QD 3 no 95.0 86.3 0.225 0.260 0.036 20 4 no 0.227 0 0
1 6 HIS QB 15 no 100.0 100.0 0.012 0.012 0.000 14 0 no 0.208 0 0
1 7 TYR QB 12 no 85.0 90.7 0.008 0.008 0.001 16 4 no 0.090 0 0
1 8 TYR QB 41 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.032 0 0
1 9 CYS QB 5 yes 95.0 92.9 0.122 0.132 0.009 18 5 no 0.301 0 0
1 10 ARG QB 26 no 10.0 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 10 ARG QD 46 no 55.0 96.8 0.021 0.022 0.001 8 5 no 0.659 0 1
1 10 ARG QG 30 no 100.0 79.9 0.000 0.000 0.000 10 4 no 0.091 0 0
1 11 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 CYS QB 62 no 15.0 95.6 0.000 0.000 0.000 6 0 no 0.012 0 0
1 13 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 VAL QG 2 no 85.0 60.2 0.039 0.064 0.025 21 6 no 0.133 0 0
1 15 LYS QB 19 no 100.0 100.0 0.008 0.008 0.000 13 4 no 0.339 0 0
1 15 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LYS QG 20 no 75.0 85.5 0.003 0.004 0.001 13 5 no 0.058 0 0
1 16 VAL QG 1 no 95.0 97.6 1.679 1.721 0.042 35 12 no 0.180 0 0
1 17 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 SER QB 67 no 85.0 89.7 0.002 0.002 0.000 5 0 no 0.122 0 0
1 19 LEU QB 53 no 55.0 90.0 0.002 0.002 0.000 7 3 no 0.045 0 0
1 19 LEU QD 36 no 100.0 96.5 0.034 0.036 0.001 9 5 no 0.084 0 0
1 20 GLU QB 97 no 10.0 4.3 0.000 0.000 0.000 2 0 no 0.041 0 0
1 20 GLU QG 93 no 25.0 99.9 0.002 0.002 0.000 3 2 no 0.006 0 0
1 21 SER QB 60 no 85.0 63.4 0.017 0.027 0.010 6 0 no 0.432 0 0
1 22 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 MET QB 34 no 75.0 32.6 0.001 0.003 0.002 9 4 no 0.150 0 0
1 23 MET QG 45 no 25.0 71.9 0.002 0.003 0.001 8 4 no 0.083 0 0
1 24 VAL QG 49 no 40.0 88.9 0.038 0.043 0.005 7 0 no 0.131 0 0
1 25 SER QB 59 no 50.0 70.6 0.002 0.003 0.001 6 0 no 0.087 0 0
1 27 ASP QB 96 no 40.0 89.6 0.002 0.002 0.000 2 0 no 0.066 0 0
1 28 SER QB 58 no 50.0 49.6 0.004 0.009 0.004 6 0 no 0.118 0 0
1 29 LEU QB 18 no 85.0 96.5 0.012 0.012 0.000 13 4 no 0.151 0 0
1 29 LEU QD 11 no 60.0 65.0 0.034 0.053 0.018 16 4 no 0.224 0 0
1 30 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 PHE QB 17 no 35.0 79.4 0.018 0.023 0.005 13 3 no 0.170 0 0
1 32 GLN QB 65 no 35.0 44.2 0.004 0.010 0.005 6 2 no 0.293 0 0
1 32 GLN QE 84 no 95.0 99.4 0.004 0.004 0.000 4 3 no 0.293 0 0
1 32 GLN QG 82 no 30.0 28.2 0.001 0.004 0.003 4 2 no 0.210 0 0
1 33 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 34 LEU QB 24 no 55.0 70.7 0.009 0.013 0.004 11 0 no 0.125 0 0
1 34 LEU QD 14 no 60.0 69.8 0.017 0.024 0.007 15 3 no 0.170 0 0
1 36 ASN QB 72 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.015 0 0
1 36 ASN QD 81 no 85.0 83.3 0.001 0.001 0.000 4 2 no 0.143 0 0
1 37 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 88 no 55.0 57.3 0.008 0.014 0.006 3 0 no 0.432 0 0
1 38 GLU QB 39 no 95.0 54.5 0.001 0.001 0.000 8 0 no 0.130 0 0
1 38 GLU QG 94 no 10.0 77.7 0.000 0.000 0.000 2 0 no 0.029 0 0
1 39 ARG QB 22 no 25.0 61.5 0.002 0.004 0.001 12 3 no 0.102 0 0
1 39 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 39 ARG QG 27 no 90.0 19.4 0.001 0.005 0.004 11 5 no 0.145 0 0
1 40 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 40 ASN QD 69 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.061 0 0
1 41 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 42 MET QG 80 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 43 ILE QG 23 no 15.0 87.5 0.002 0.002 0.000 11 0 no 0.055 0 0
1 44 SER QB 79 no 20.0 54.8 0.004 0.007 0.003 4 1 no 0.209 0 0
1 45 TYR QB 28 no 40.0 53.6 0.004 0.007 0.003 10 1 no 0.209 0 0
1 46 LYS QB 29 no 40.0 50.0 0.000 0.000 0.000 10 2 no 0.051 0 0
1 46 LYS QD 101 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.058 0 0
1 46 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 47 GLU QB 90 no 75.0 65.9 0.010 0.015 0.005 3 1 no 0.168 0 0
1 47 GLU QG 100 no 60.0 13.8 0.002 0.016 0.013 2 1 no 0.168 0 0
1 48 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 48 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASP QB 50 no 85.0 40.4 0.002 0.005 0.003 7 1 no 0.164 0 0
1 51 VAL QG 10 no 65.0 94.0 0.216 0.230 0.014 16 4 no 0.229 0 0
1 52 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 VAL QG 16 no 95.0 76.2 0.006 0.008 0.002 14 1 no 0.159 0 0
1 54 LEU QB 25 no 40.0 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0
1 54 LEU QD 13 no 60.0 99.7 0.068 0.068 0.000 16 5 no 0.042 0 0
1 56 ILE QG 9 no 90.0 77.9 0.029 0.038 0.008 16 3 no 0.659 0 1
1 57 CYS QB 35 no 100.0 100.0 0.000 0.000 0.000 9 5 no 0.042 0 0
1 58 GLU QB 78 no 80.0 89.1 0.001 0.002 0.000 4 1 no 0.150 0 0
1 58 GLU QG 77 no 25.0 36.6 0.000 0.000 0.000 4 1 no 0.023 0 0
1 59 ASP QB 33 no 75.0 4.9 0.000 0.001 0.001 9 0 no 0.103 0 0
1 60 CYS QB 7 no 65.0 86.1 0.012 0.014 0.002 17 2 no 0.326 0 0
1 61 GLN QB 44 no 80.0 95.3 0.094 0.099 0.005 8 3 no 0.667 0 5
1 61 GLN QE 37 no 65.0 95.5 0.025 0.026 0.001 9 6 no 0.088 0 0
1 61 GLN QG 66 no 75.0 39.3 0.008 0.021 0.013 6 3 no 0.373 0 0
1 62 GLU QB 64 no 55.0 18.1 0.005 0.029 0.024 6 1 no 0.210 0 0
1 62 GLU QG 63 no 55.0 8.2 0.001 0.011 0.010 6 1 no 0.194 0 0
1 64 LEU QB 8 no 90.0 71.8 0.025 0.035 0.010 17 7 no 0.516 0 1
1 64 LEU QD 4 no 75.0 70.3 0.256 0.364 0.108 18 5 no 0.667 0 5
1 65 ASP QB 51 no 85.0 90.1 0.031 0.035 0.003 7 2 no 0.373 0 0
1 66 ARG QB 43 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.065 0 0
1 66 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 66 ARG QG 52 no 15.0 99.8 0.001 0.001 0.000 7 3 no 0.008 0 0
1 67 ASN QB 31 no 15.0 73.9 0.003 0.004 0.001 10 6 no 0.094 0 0
1 67 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 68 PRO QB 54 no 10.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 68 PRO QD 21 no 20.0 78.9 0.001 0.001 0.000 13 8 no 0.039 0 0
1 68 PRO QG 47 no 90.0 78.1 0.001 0.001 0.000 8 7 no 0.094 0 0
1 69 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 TYR QB 32 no 25.0 71.0 0.000 0.000 0.000 9 0 no 0.051 0 0
1 71 HIS QB 86 no 30.0 92.3 0.005 0.005 0.000 3 0 no 0.087 0 0
1 72 GLU QB 76 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 72 GLU QG 89 no 15.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 73 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 HIS QB 48 no 25.0 63.4 0.000 0.001 0.000 7 0 no 0.040 0 0
stop_
save_
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