NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392051 |
1poz   |
6093 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1poz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 11.1
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 17.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 24.754
_Stereo_assign_list.Total_e_high_states 87.635
_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 2 GLN QB 36 no 85.0 37.4 0.028 0.075 0.047 8 0 no 0.922 0 1
1 2 GLN QE 41 no 45.0 100.0 0.202 0.202 0.000 8 4 no 0.003 0 0
1 2 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 ASP QB 37 no 10.0 100.0 0.021 0.021 0.000 8 1 no 0.000 0 0
1 5 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 LEU QD 118 no 60.0 56.6 0.691 1.220 0.529 2 0 yes 1.645 6 6
1 6 ASN QB 104 no 85.0 35.9 0.060 0.168 0.108 3 0 yes 1.116 1 5
1 6 ASN QD 96 no 5.0 36.2 0.006 0.016 0.010 4 2 no 0.447 0 0
1 7 ILE QG 35 no 100.0 99.8 0.061 0.062 0.000 8 0 no 0.038 0 0
1 9 CYS QB 50 no 70.0 68.9 0.748 1.084 0.337 7 0 yes 1.119 2 9
1 10 ARG QB 126 no 65.0 54.6 0.710 1.299 0.589 1 0 yes 1.390 7 7
1 10 ARG QG 64 no 95.0 21.4 0.002 0.011 0.009 6 0 no 0.143 0 0
1 13 GLY QA 28 yes 100.0 99.9 0.276 0.276 0.000 9 1 no 0.054 0 0
1 14 VAL QG 2 no 100.0 99.6 6.979 7.009 0.030 32 2 no 0.365 0 0
1 16 HIS QB 9 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.039 0 0
1 17 VAL QG 3 no 90.0 91.4 10.164 11.119 0.955 28 1 yes 1.830 8 11
1 19 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 SER QB 21 no 40.0 30.3 0.010 0.034 0.024 10 0 no 0.367 0 0
1 27 ARG QG 95 yes 90.0 88.7 0.621 0.700 0.079 4 0 yes 1.244 1 1
1 32 ASP QB 63 yes 85.0 96.6 1.387 1.436 0.049 6 0 no 0.930 0 1
1 33 LEU QB 20 no 75.0 97.1 0.073 0.075 0.002 10 0 no 0.150 0 0
1 33 LEU QD 6 no 80.0 42.4 0.253 0.597 0.344 20 1 yes 2.171 1 4
1 34 CYS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PHE QB 15 no 100.0 99.8 3.339 3.347 0.008 12 1 no 0.132 0 0
1 38 ASN QB 17 no 10.0 100.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 38 ASN QD 81 no 55.0 86.9 0.478 0.551 0.072 5 5 no 0.880 0 1
1 39 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 49 yes 75.0 66.2 0.861 1.300 0.439 7 0 yes 2.062 4 4
1 44 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLN QE 94 yes 100.0 99.8 1.034 1.036 0.002 4 0 no 0.129 0 0
1 47 MET QB 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 47 MET QG 92 no 60.0 77.4 0.069 0.089 0.020 4 0 no 0.732 0 4
1 48 GLU QB 91 no 20.0 61.1 0.033 0.054 0.021 4 0 no 0.602 0 2
1 48 GLU QG 90 no 70.0 66.1 0.061 0.093 0.031 4 0 no 0.568 0 2
1 49 LYS QB 89 no 100.0 99.9 0.020 0.020 0.000 4 0 no 0.020 0 0
1 49 LYS QG 113 no 70.0 12.7 0.016 0.127 0.111 2 0 no 0.571 0 6
1 51 LEU QB 16 no 90.0 86.1 2.029 2.357 0.328 12 2 yes 1.696 2 4
1 51 LEU QD 52 no 45.0 11.9 0.139 1.169 1.030 7 2 yes 2.567 3 7
1 53 ILE QG 27 no 100.0 98.8 0.020 0.020 0.000 9 0 no 0.043 0 0
1 54 GLY QA 88 no 95.0 100.0 0.343 0.343 0.000 4 0 no 0.022 0 0
1 55 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 GLU QB 77 no 50.0 48.0 0.536 1.117 0.581 5 0 yes 1.297 4 15
1 58 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 TYR QB 38 yes 100.0 85.7 0.437 0.510 0.073 8 2 no 0.031 0 0
1 61 GLY QA 48 no 100.0 100.0 1.154 1.154 0.000 7 0 no 0.044 0 0
1 63 ILE QG 34 no 65.0 54.1 0.065 0.121 0.056 8 0 no 0.548 0 1
1 64 GLU QB 112 no 25.0 69.8 0.010 0.014 0.004 2 0 no 0.281 0 0
1 65 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 VAL QG 4 yes 75.0 50.4 4.717 9.367 4.650 27 5 yes 3.041 20 32
1 68 VAL QG 11 no 70.0 63.2 3.515 5.565 2.050 13 0 yes 2.420 28 42
1 69 ILE QG 67 yes 75.0 34.9 0.958 2.745 1.787 6 1 yes 1.202 2 4
1 71 ARG QD 101 no 25.0 26.3 0.040 0.151 0.111 3 0 no 0.998 0 2
1 75 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 75 ASN QD 97 yes 100.0 100.0 0.424 0.424 0.000 4 3 no 0.007 0 0
1 77 ILE QG 33 no 15.0 100.0 0.010 0.010 0.000 8 0 no 0.000 0 0
1 81 ASN QB 76 no 20.0 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 82 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 85 VAL QG 47 no 55.0 52.6 0.902 1.714 0.812 7 0 yes 2.739 7 11
1 86 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 87 ILE QG 46 no 85.0 96.7 0.043 0.045 0.001 7 0 no 0.332 0 0
1 88 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 8 no 50.0 14.4 0.418 2.908 2.490 16 6 yes 2.274 17 26
1 90 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 GLN QB 61 no 95.0 93.5 0.061 0.065 0.004 6 0 no 0.453 0 0
1 94 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 GLN QG 31 no 40.0 99.2 0.115 0.116 0.001 9 4 no 0.114 0 0
1 95 TYR QB 45 yes 95.0 99.6 0.370 0.371 0.002 7 0 no 0.134 0 0
1 96 ASP QB 25 no 100.0 99.9 0.006 0.006 0.000 9 0 no 0.310 0 0
1 99 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 PHE QB 29 no 60.0 93.5 0.472 0.505 0.033 9 2 no 0.365 0 0
1 101 ASN QB 19 no 70.0 89.2 0.438 0.492 0.053 11 4 no 0.826 0 1
1 101 ASN QD 55 no 55.0 79.7 0.159 0.199 0.040 7 5 no 0.516 0 1
1 106 PRO QD 121 no 30.0 98.8 0.001 0.001 0.000 1 0 no 0.016 0 0
1 107 GLU QB 86 no 10.0 15.5 0.001 0.004 0.003 4 0 no 0.213 0 0
1 108 GLU QG 75 no 50.0 14.8 0.114 0.771 0.656 5 0 yes 1.427 7 14
1 109 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 SER QB 100 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.061 0 0
1 113 VAL QG 5 no 55.0 58.3 0.430 0.738 0.308 23 2 yes 1.558 2 11
1 115 ASP QB 59 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 116 LEU QB 10 no 60.0 43.2 0.276 0.638 0.362 15 7 yes 1.622 4 12
1 116 LEU QD 1 no 70.0 52.0 1.857 3.572 1.714 38 7 yes 2.053 29 43
1 117 PRO QB 66 no 100.0 96.6 2.241 2.320 0.080 6 1 yes 1.173 1 1
1 118 ASN QB 13 no 80.0 66.7 0.001 0.001 0.000 13 4 no 0.081 0 0
1 118 ASN QD 14 no 100.0 100.0 1.986 1.986 0.000 13 7 no 0.026 0 0
1 120 PHE QB 18 yes 95.0 99.8 0.190 0.191 0.000 11 0 no 0.086 0 0
1 122 GLY QA 109 no 70.0 86.7 0.000 0.000 0.000 2 0 no 0.029 0 0
1 124 ILE QG 74 no 70.0 80.2 0.147 0.183 0.036 5 0 no 0.857 0 5
1 126 ILE QG 51 no 75.0 43.9 1.685 3.840 2.156 7 1 no 0.099 0 0
1 128 ILE QG 85 no 75.0 82.0 0.020 0.024 0.004 4 0 no 0.224 0 0
1 129 VAL QG 12 yes 90.0 99.8 6.760 6.774 0.015 13 3 no 0.447 0 0
1 130 ASN QB 7 no 20.0 98.0 0.012 0.012 0.000 16 3 no 0.066 0 0
1 130 ASN QD 30 no 20.0 99.8 0.022 0.022 0.000 9 3 no 0.017 0 0
1 131 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 ASP QB 58 no 25.0 100.0 0.028 0.028 0.000 6 0 no 0.000 0 0
1 133 GLY QA 73 no 85.0 98.5 0.050 0.051 0.001 5 0 no 0.380 0 0
1 135 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 135 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 136 TYR QB 24 no 55.0 100.0 0.067 0.067 0.000 9 0 no 0.000 0 0
1 137 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 138 GLN QE 23 yes 80.0 23.9 0.167 0.699 0.531 10 7 no 0.994 0 2
1 138 GLN QG 53 no 60.0 78.1 0.215 0.275 0.060 7 4 no 0.858 0 2
1 139 LYS QB 44 no 60.0 43.8 0.303 0.691 0.388 7 0 no 0.744 0 16
1 139 LYS QD 108 no 20.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 139 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 140 GLY QA 83 no 100.0 99.6 0.029 0.030 0.000 4 0 no 0.460 0 0
1 142 TYR QB 43 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.094 0 0
1 145 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 145 ASN QD 22 yes 90.0 70.6 0.458 0.650 0.191 10 5 yes 1.128 2 4
1 146 PRO QB 42 no 40.0 61.9 0.003 0.004 0.002 7 0 no 0.065 0 0
1 147 GLU QB 68 no 95.0 25.4 0.065 0.257 0.192 6 2 no 0.124 0 0
1 147 GLU QG 72 no 30.0 50.2 0.116 0.232 0.115 5 0 no 0.929 0 4
1 148 ASP QB 99 no 95.0 95.6 0.012 0.013 0.001 3 0 no 0.501 0 1
1 150 TYR QB 32 no 70.0 65.1 0.020 0.031 0.011 8 0 no 0.465 0 0
1 151 PRO QB 71 no 5.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 153 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 153 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 154 PRO QB 82 no 35.0 99.9 0.002 0.002 0.000 4 0 no 0.004 0 0
1 156 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 11:57:07 PM GMT (wattos1)