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 |
|
|
557274 |
2m47   |
18989 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m47
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 0.149
_Stereo_assign_list.Total_e_high_states 88.741
_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 SER QB 35 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.175 0 0
1 5 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 8 no 100.0 99.6 1.288 1.294 0.006 20 0 no 0.166 0 0
1 7 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLU QB 28 no 20.0 100.0 0.010 0.010 0.000 7 0 no 0.000 0 0
1 8 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASN QB 19 no 90.0 100.0 0.026 0.026 0.000 10 3 no 0.000 0 0
1 12 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 13 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QB 70 no 100.0 100.0 2.812 2.813 0.001 4 0 no 0.081 0 0
1 16 PRO QD 24 no 100.0 99.8 0.561 0.562 0.001 8 2 no 0.081 0 0
1 16 PRO QG 36 no 100.0 99.8 2.887 2.892 0.005 6 1 no 0.137 0 0
1 19 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 GLN QE 49 no 45.0 98.2 0.184 0.187 0.003 5 5 no 0.137 0 0
1 19 GLN QG 32 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.171 0 0
1 20 VAL QG 5 no 100.0 100.0 4.737 4.739 0.001 22 0 no 0.093 0 0
1 23 LEU QB 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.132 0 0
1 23 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLY QA 111 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.118 0 0
1 32 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 68 no 35.0 99.8 0.156 0.156 0.000 4 0 no 0.087 0 0
1 38 GLU QB 39 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.078 0 0
1 39 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 LYS QG 67 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.169 0 0
1 42 TRP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 18 no 100.0 100.0 2.546 2.546 0.000 10 0 no 0.000 0 0
1 50 VAL QG 22 no 95.0 99.6 2.400 2.411 0.011 9 2 no 0.297 0 0
1 51 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 54 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 59 VAL QG 12 no 100.0 99.9 5.861 5.867 0.006 17 2 no 0.254 0 0
1 61 PRO QG 117 no 100.0 100.0 0.818 0.818 0.000 1 0 no 0.023 0 0
1 62 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 ARG QD 44 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.275 0 0
1 63 ARG QG 104 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.272 0 0
1 66 GLU QB 64 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.172 0 0
1 68 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QD 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.187 0 0
1 69 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 62 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.241 0 0
1 71 VAL QG 1 no 100.0 99.9 3.823 3.825 0.003 27 2 no 0.111 0 0
1 72 ILE QG 14 no 100.0 100.0 0.087 0.087 0.000 12 0 no 0.021 0 0
1 73 VAL QG 2 no 100.0 100.0 7.597 7.600 0.003 25 2 no 0.162 0 0
1 77 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.090 0 0
1 81 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 TRP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 VAL QG 9 no 100.0 100.0 5.118 5.118 0.000 19 3 no 0.044 0 0
1 88 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 89 VAL QG 3 no 100.0 100.0 3.295 3.295 0.000 24 3 no 0.060 0 0
1 90 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 90 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 TYR QB 37 no 30.0 99.4 0.043 0.043 0.000 6 2 no 0.072 0 0
1 97 PRO QB 48 no 35.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 97 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 97 PRO QG 27 no 100.0 99.9 0.477 0.478 0.000 7 0 no 0.069 0 0
1 98 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 98 LEU QD 10 no 100.0 100.0 8.721 8.722 0.002 19 8 no 0.160 0 0
1 99 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 101 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 VAL QG 4 no 100.0 100.0 6.875 6.875 0.000 23 5 no 0.027 0 0
1 104 LEU QD 6 no 100.0 99.7 2.404 2.411 0.007 22 4 no 0.193 0 0
1 106 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 TRP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 120 ASP QB 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.220 0 0
1 121 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 121 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 121 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 127 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLU QG 75 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.196 0 0
1 132 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 132 LYS QE 16 no 100.0 0.0 0.000 0.006 0.006 12 8 no 0.174 0 0
1 132 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 133 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 133 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 135 LEU QD 13 no 100.0 99.9 3.324 3.329 0.005 16 4 no 0.196 0 0
1 138 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 LEU QD 7 no 100.0 99.8 3.707 3.715 0.008 21 0 no 0.326 0 0
1 146 VAL QG 17 no 100.0 100.0 4.521 4.521 0.000 10 0 no 0.000 0 0
1 148 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 GLN QG 23 no 10.0 74.3 0.000 0.001 0.000 8 0 no 0.058 0 0
1 150 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LEU QB 29 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.190 0 0
1 153 GLU QB 73 no 40.0 99.7 0.045 0.045 0.000 4 2 no 0.048 0 0
1 153 GLU QG 15 no 95.0 99.5 2.534 2.547 0.013 12 2 no 0.256 0 0
1 154 VAL QG 21 no 100.0 99.9 5.545 5.548 0.003 9 0 no 0.172 0 0
1 156 LEU QB 41 no 70.0 100.0 0.068 0.068 0.000 6 3 no 0.000 0 0
1 156 LEU QD 11 no 100.0 99.9 6.121 6.126 0.005 18 7 no 0.157 0 0
1 157 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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