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 |
|
|
577049 |
2mk5   |
19752 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mk5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 0.028
_Stereo_assign_list.Total_e_high_states 104.139
_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 5 ASN QD 127 no 5.0 97.1 0.000 0.000 0.000 4 2 no 0.005 0 0
1 6 TYR QB 126 no 10.0 98.4 0.000 0.000 0.000 5 1 no 0.005 0 0
1 17 VAL QG 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 PRO QB 96 no 65.0 99.4 0.423 0.426 0.003 20 17 no 0.126 0 0
1 28 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 31 ARG QB 115 no 30.0 99.5 0.108 0.109 0.001 14 2 no 0.069 0 0
1 32 PRO QB 121 no 95.0 73.8 0.000 0.000 0.000 13 13 no 0.020 0 0
1 32 PRO QD 108 no 45.0 98.9 0.259 0.262 0.003 16 11 no 0.126 0 0
1 33 VAL QG 124 no 15.0 99.8 0.039 0.039 0.000 9 1 no 0.041 0 0
1 37 TRP QB 13 no 100.0 100.0 0.498 0.498 0.000 46 24 no 0.000 0 0
1 38 LYS QB 67 no 25.0 99.9 0.055 0.055 0.000 27 3 no 0.026 0 0
1 39 LYS QB 14 no 55.0 99.8 0.025 0.025 0.000 46 35 no 0.028 0 0
1 39 LYS QD 18 no 40.0 99.9 0.052 0.052 0.000 43 26 no 0.021 0 0
1 39 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 21 16 no 0.000 0 0
1 39 LYS QG 7 no 60.0 100.0 0.045 0.045 0.000 51 33 no 0.020 0 0
1 40 ASN QB 46 no 100.0 100.0 0.000 0.000 0.000 33 17 no 0.004 0 0
1 40 ASN QD 37 no 85.0 99.9 0.109 0.110 0.000 35 10 no 0.027 0 0
1 41 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 41 GLN QE 123 no 75.0 100.0 0.239 0.239 0.000 10 2 no 0.027 0 0
1 42 TYR QB 83 no 100.0 100.0 0.022 0.022 0.000 22 8 no 0.000 0 0
1 43 GLY QA 52 no 100.0 100.0 2.757 2.757 0.000 31 20 no 0.021 0 0
1 45 TRP QB 8 no 45.0 99.9 0.008 0.008 0.000 50 29 no 0.010 0 0
1 46 TYR QB 38 no 35.0 100.0 0.019 0.019 0.000 35 15 no 0.000 0 0
1 47 LYS QB 59 no 100.0 100.0 0.594 0.594 0.000 30 19 no 0.008 0 0
1 47 LYS QD 69 no 20.0 100.0 0.059 0.059 0.000 27 12 no 0.015 0 0
1 47 LYS QG 47 no 100.0 100.0 0.251 0.251 0.000 33 19 no 0.000 0 0
1 48 PRO QB 120 no 20.0 100.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 48 PRO QD 53 no 95.0 100.0 0.330 0.330 0.000 31 21 no 0.008 0 0
1 49 GLU QG 113 no 60.0 100.0 0.320 0.320 0.000 14 1 no 0.013 0 0
1 50 ASN QD 82 no 85.0 99.1 0.021 0.021 0.000 22 6 no 0.054 0 0
1 53 PHE QB 23 no 100.0 100.0 1.888 1.888 0.000 39 10 no 0.000 0 0
1 54 VAL QG 11 no 100.0 100.0 14.652 14.653 0.000 46 3 no 0.027 0 0
1 55 ASN QB 28 no 70.0 100.0 0.168 0.168 0.000 38 13 no 0.026 0 0
1 55 ASN QD 22 no 55.0 100.0 0.724 0.724 0.000 40 23 no 0.011 0 0
1 56 GLY QA 103 no 35.0 99.8 0.001 0.001 0.000 17 5 no 0.007 0 0
1 57 ASN QD 122 no 60.0 99.7 0.169 0.169 0.001 11 2 no 0.097 0 0
1 58 GLN QB 94 no 5.0 84.9 0.007 0.008 0.001 20 6 no 0.157 0 0
1 58 GLN QE 101 no 50.0 100.0 0.647 0.647 0.000 18 10 no 0.041 0 0
1 59 PRO QB 75 no 100.0 100.0 1.012 1.012 0.000 24 5 no 0.015 0 0
1 59 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 60 ILE QG 62 no 40.0 99.9 0.129 0.129 0.000 29 12 no 0.035 0 0
1 61 VAL QG 79 no 95.0 99.1 0.264 0.267 0.002 23 10 no 0.137 0 0
1 63 ARG QD 30 no 100.0 100.0 1.078 1.078 0.000 37 14 no 0.020 0 0
1 63 ARG QG 44 no 100.0 100.0 0.344 0.344 0.000 33 15 no 0.000 0 0
1 64 ILE QG 40 no 15.0 99.9 0.060 0.060 0.000 34 11 no 0.016 0 0
1 65 GLY QA 71 no 100.0 100.0 0.571 0.572 0.000 26 11 no 0.038 0 0
1 66 SER QB 64 no 95.0 100.0 0.049 0.049 0.000 28 13 no 0.017 0 0
1 67 PRO QD 36 no 95.0 100.0 0.033 0.033 0.000 36 23 no 0.017 0 0
1 67 PRO QG 73 no 100.0 100.0 0.000 0.000 0.000 26 15 no 0.002 0 0
1 68 PHE QB 41 no 100.0 100.0 0.207 0.207 0.000 34 15 no 0.020 0 0
1 69 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 21 7 no 0.000 0 0
1 69 LEU QD 24 no 55.0 100.0 0.892 0.892 0.000 39 11 no 0.016 0 0
1 70 ASN QB 105 no 100.0 100.0 0.000 0.000 0.000 17 10 no 0.026 0 0
1 70 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 72 PRO QB 77 no 100.0 100.0 1.293 1.293 0.000 24 13 no 0.000 0 0
1 72 PRO QD 100 no 65.0 100.0 0.048 0.048 0.000 19 14 no 0.000 0 0
1 73 VAL QG 129 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 74 GLY QA 104 no 95.0 100.0 0.495 0.495 0.000 17 8 no 0.000 0 0
1 75 GLY QA 84 no 100.0 100.0 0.710 0.710 0.000 22 10 no 0.000 0 0
1 76 ASN QB 66 no 25.0 100.0 0.088 0.088 0.000 28 14 no 0.000 0 0
1 76 ASN QD 57 no 75.0 100.0 0.095 0.095 0.000 30 15 no 0.003 0 0
1 77 LEU QB 31 no 100.0 100.0 0.000 0.000 0.000 37 19 no 0.022 0 0
1 77 LEU QD 6 no 100.0 100.0 6.556 6.556 0.000 51 32 no 0.017 0 0
1 78 PRO QB 78 no 100.0 100.0 0.440 0.440 0.000 23 9 no 0.020 0 0
1 78 PRO QD 60 no 95.0 100.0 0.076 0.076 0.000 30 20 no 0.017 0 0
1 78 PRO QG 116 no 100.0 100.0 1.346 1.346 0.000 14 7 no 0.026 0 0
1 83 ILE QG 63 no 85.0 100.0 0.269 0.269 0.000 28 8 no 0.027 0 0
1 84 VAL QG 109 no 100.0 100.0 2.466 2.466 0.000 15 5 no 0.000 0 0
1 85 TYR QB 5 no 70.0 100.0 0.069 0.069 0.000 53 9 no 0.000 0 0
1 86 ASP QB 76 no 15.0 100.0 0.005 0.005 0.000 24 11 no 0.005 0 0
1 87 GLU QB 51 no 100.0 100.0 0.086 0.086 0.000 31 14 no 0.000 0 0
1 87 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 19 10 no 0.000 0 0
1 88 VAL QG 9 no 100.0 100.0 10.693 10.693 0.000 49 15 no 0.000 0 0
1 89 CYS QB 39 no 100.0 100.0 0.175 0.175 0.000 35 18 no 0.002 0 0
1 90 ILE QG 42 no 30.0 100.0 0.002 0.002 0.000 34 17 no 0.000 0 0
1 91 GLN QB 17 no 100.0 100.0 1.992 1.992 0.000 43 16 no 0.029 0 0
1 91 GLN QE 15 no 75.0 100.0 0.660 0.660 0.000 44 26 no 0.025 0 0
1 91 GLN QG 35 no 100.0 99.8 3.908 3.916 0.008 36 19 no 0.146 0 0
1 93 GLY QA 112 no 70.0 100.0 0.001 0.001 0.000 14 1 no 0.000 0 0
1 94 HIS QB 68 no 45.0 100.0 0.015 0.015 0.000 27 7 no 0.000 0 0
1 95 ILE QG 45 no 10.0 100.0 0.001 0.001 0.000 33 16 no 0.002 0 0
1 96 TRP QB 26 no 100.0 100.0 1.039 1.039 0.000 39 16 no 0.000 0 0
1 97 ILE QG 29 no 100.0 100.0 0.687 0.687 0.000 37 14 no 0.000 0 0
1 98 GLY QA 56 no 100.0 100.0 0.211 0.211 0.000 30 12 no 0.000 0 0
1 99 TYR QB 25 no 25.0 100.0 0.001 0.001 0.000 39 16 no 0.000 0 0
1 100 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 21 10 no 0.000 0 0
1 100 ASN QD 119 no 30.0 100.0 0.072 0.072 0.000 13 7 no 0.000 0 0
1 102 TYR QB 114 no 10.0 100.0 0.002 0.002 0.000 14 2 no 0.000 0 0
1 103 ASN QB 80 no 5.0 34.2 0.000 0.000 0.000 23 11 no 0.065 0 0
1 103 ASN QD 106 no 75.0 99.9 0.298 0.299 0.000 17 11 no 0.069 0 0
1 104 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 105 ASN QB 34 no 75.0 98.6 0.113 0.115 0.002 36 16 no 0.105 0 0
1 105 ASN QD 61 no 95.0 99.9 0.151 0.151 0.000 29 12 no 0.027 0 0
1 106 ARG QB 70 no 85.0 100.0 0.270 0.270 0.000 27 17 no 0.000 0 0
1 106 ARG QD 72 no 90.0 99.9 0.261 0.261 0.000 26 14 no 0.065 0 0
1 106 ARG QG 81 no 100.0 100.0 0.792 0.792 0.000 23 12 no 0.000 0 0
1 107 VAL QG 3 no 100.0 100.0 12.870 12.870 0.000 63 20 no 0.065 0 0
1 108 TYR QB 12 no 100.0 100.0 1.865 1.865 0.000 46 16 no 0.000 0 0
1 109 CYS QB 4 no 100.0 100.0 0.122 0.122 0.000 58 33 no 0.000 0 0
1 110 PRO QB 27 no 70.0 100.0 0.231 0.231 0.000 38 13 no 0.015 0 0
1 110 PRO QD 16 no 100.0 100.0 0.210 0.210 0.000 43 15 no 0.005 0 0
1 110 PRO QG 65 no 100.0 100.0 0.466 0.466 0.000 28 14 no 0.005 0 0
1 111 VAL QG 1 no 100.0 100.0 9.218 9.218 0.000 91 22 no 0.017 0 0
1 112 ARG QB 20 no 30.0 97.8 0.029 0.029 0.001 42 24 no 0.114 0 0
1 112 ARG QD 21 no 100.0 100.0 0.000 0.000 0.000 41 20 no 0.050 0 0
1 112 ARG QG 48 no 100.0 100.0 1.103 1.103 0.000 32 22 no 0.021 0 0
1 114 CYS QB 95 no 75.0 99.8 0.043 0.043 0.000 20 8 no 0.027 0 0
1 115 GLN QB 55 no 20.0 99.8 0.135 0.135 0.000 30 10 no 0.042 0 0
1 115 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 115 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 116 GLY QA 33 no 65.0 89.6 0.027 0.030 0.003 36 12 no 0.107 0 0
1 117 VAL QG 43 no 100.0 100.0 1.132 1.132 0.000 34 20 no 0.014 0 0
1 118 PRO QB 19 no 90.0 100.0 0.146 0.146 0.000 42 22 no 0.005 0 0
1 118 PRO QD 10 no 100.0 100.0 0.660 0.660 0.000 47 30 no 0.011 0 0
1 118 PRO QG 2 no 15.0 100.0 0.009 0.009 0.000 76 51 no 0.000 0 0
1 119 PRO QB 58 no 25.0 100.0 0.055 0.055 0.000 30 17 no 0.004 0 0
1 119 PRO QD 102 no 80.0 100.0 1.627 1.627 0.000 18 12 no 0.041 0 0
1 119 PRO QG 86 no 65.0 100.0 0.578 0.578 0.000 22 14 no 0.041 0 0
1 120 ASN QB 89 no 10.0 100.0 0.001 0.001 0.000 21 9 no 0.000 0 0
1 120 ASN QD 91 no 70.0 100.0 0.693 0.693 0.000 21 11 no 0.000 0 0
1 121 HIS QB 54 no 20.0 100.0 0.006 0.006 0.000 30 6 no 0.000 0 0
1 122 ILE QG 97 no 20.0 97.5 0.041 0.042 0.001 19 4 no 0.073 0 0
1 123 PRO QB 85 no 15.0 100.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 123 PRO QD 93 no 10.0 100.0 0.011 0.011 0.000 20 4 no 0.000 0 0
1 124 GLY QA 98 no 60.0 100.0 0.082 0.082 0.000 19 9 no 0.000 0 0
1 125 VAL QG 87 no 100.0 100.0 1.979 1.979 0.000 21 2 no 0.000 0 0
1 127 TRP QB 49 no 100.0 100.0 2.176 2.176 0.000 31 5 no 0.000 0 0
1 129 VAL QG 74 no 100.0 100.0 4.043 4.043 0.000 24 4 no 0.000 0 0
1 130 PHE QB 50 no 100.0 100.0 0.030 0.030 0.000 31 7 no 0.000 0 0
1 131 LYS QB 32 no 20.0 100.0 0.003 0.003 0.000 36 7 no 0.000 0 0
stop_
save_
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