NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534454 |
2lkd   |
6995 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 18.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 23.708
_Stereo_assign_list.Total_e_high_states 97.771
_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 11 VAL QG 16 no 88.9 88.1 3.819 4.333 0.514 14 0 yes 1.836 3 6
1 14 MET QB 29 yes 100.0 97.3 1.498 1.540 0.042 11 2 no 0.255 0 0
1 15 GLY QA 6 no 100.0 93.2 2.195 2.355 0.160 17 4 no 0.933 0 3
1 16 HIS QB 65 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.084 0 0
1 17 VAL QG 11 no 100.0 97.3 3.538 3.637 0.099 16 8 no 0.302 0 0
1 18 ASP QB 22 no 66.7 92.1 0.116 0.126 0.010 13 4 no 0.111 0 0
1 19 HIS QB 17 no 100.0 4.5 0.018 0.410 0.392 14 2 no 0.217 0 0
1 20 GLY QA 10 no 61.1 49.0 0.145 0.296 0.151 16 8 no 0.777 0 2
1 21 LYS QB 74 no 66.7 41.3 0.161 0.391 0.230 5 3 no 0.777 0 4
1 21 LYS QD 100 no 55.6 12.3 0.028 0.223 0.196 3 3 no 0.777 0 4
1 21 LYS QG 99 no 55.6 4.9 0.011 0.223 0.212 3 3 no 0.777 0 4
1 24 LEU QB 49 no 50.0 28.6 0.093 0.326 0.233 7 0 yes 0.806 0 9
1 24 LEU QD 122 no 27.8 78.3 0.270 0.344 0.075 1 0 yes 1.161 1 1
1 25 LEU QD 37 no 55.6 4.8 0.050 1.023 0.974 9 0 yes 1.382 6 19
1 26 ASP QB 42 no 100.0 0.0 0.000 0.111 0.111 8 0 no 0.293 0 0
1 29 ARG QB 111 no 77.8 26.5 0.010 0.039 0.029 2 0 no 0.542 0 1
1 30 HIS QB 30 no 66.7 33.8 0.206 0.612 0.405 10 0 no 0.832 0 6
1 32 LYS QB 110 no 100.0 98.3 0.915 0.931 0.016 2 0 no 0.286 0 0
1 32 LYS QG 88 no 94.4 99.2 1.111 1.120 0.009 4 0 no 0.180 0 0
1 37 GLU QB 87 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.195 0 0
1 39 GLY QA 109 no 50.0 18.5 0.004 0.021 0.017 2 0 no 0.242 0 0
1 40 GLY QA 108 no 22.2 28.8 0.000 0.001 0.000 2 0 no 0.057 0 0
1 41 ILE QG 121 no 5.6 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 46 GLY QA 120 no 55.6 30.6 0.009 0.028 0.020 1 0 no 0.257 0 0
1 48 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 48 TYR QD 119 no 94.4 99.8 2.836 2.841 0.006 1 0 no 0.320 0 0
1 49 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 53 ASN QB 26 no 100.0 0.0 0.000 0.135 0.135 12 4 no 0.371 0 0
1 53 ASN QD 67 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.202 0 0
1 54 ASP QB 63 no 100.0 64.2 0.097 0.151 0.054 6 0 no 0.591 0 5
1 59 PHE QD 118 no 50.0 39.8 0.974 2.447 1.473 1 0 yes 2.146 9 9
1 82 VAL QG 48 no 61.1 62.5 3.103 4.961 1.858 7 0 yes 2.127 12 14
1 83 ILE QG 73 no 5.6 0.3 0.000 0.026 0.026 5 0 no 0.208 0 0
1 84 LEU QB 43 no 83.3 100.0 0.147 0.147 0.000 8 2 no 0.000 0 0
1 84 LEU QD 44 no 83.3 59.5 1.642 2.761 1.119 8 3 yes 2.243 3 9
1 85 VAL QG 19 yes 100.0 97.9 2.975 3.038 0.063 14 8 no 0.269 0 0
1 86 VAL QG 117 no 100.0 99.9 4.078 4.084 0.006 1 0 no 0.117 0 0
1 89 ASP QB 27 no 100.0 98.9 0.865 0.875 0.010 11 0 no 0.154 0 0
1 90 ASP QB 7 no 100.0 100.0 0.759 0.759 0.000 16 0 no 0.016 0 0
1 91 GLY QA 9 no 100.0 0.0 0.000 0.030 0.030 16 4 no 0.231 0 0
1 92 VAL QG 20 no 61.1 57.2 2.755 4.819 2.063 13 0 yes 1.810 16 25
1 94 PRO QB 116 no 100.0 100.0 0.701 0.701 0.000 1 0 no 0.000 0 0
1 94 PRO QD 62 no 100.0 100.0 2.082 2.082 0.000 6 0 no 0.042 0 0
1 94 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 95 GLN QE 25 no 100.0 0.0 0.000 0.058 0.058 12 4 no 0.302 0 0
1 97 VAL QG 4 no 61.1 38.9 1.533 3.939 2.405 19 2 yes 1.625 19 28
1 98 GLU QG 98 no 61.1 31.3 0.079 0.253 0.174 3 0 no 0.774 0 6
1 101 ASN QB 33 no 100.0 0.0 0.000 0.025 0.025 10 4 no 0.251 0 0
1 101 ASN QD 38 no 100.0 0.0 0.000 0.028 0.028 9 6 no 0.000 0 0
1 102 HIS QB 61 no 94.4 92.8 0.254 0.273 0.020 6 0 no 0.441 0 0
1 104 LYS QB 85 no 100.0 91.9 0.098 0.106 0.009 4 0 no 0.563 0 1
1 107 ASN QB 46 no 100.0 56.0 0.100 0.179 0.079 8 4 no 0.293 0 0
1 107 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.054 0 0
1 108 VAL QG 60 no 50.0 17.7 0.599 3.381 2.782 6 0 yes 2.208 16 18
1 109 PRO QB 84 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.119 0 0
1 109 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 110 ILE QG 72 yes 83.3 89.7 0.117 0.130 0.013 5 0 no 0.392 0 0
1 112 VAL QG 1 no 100.0 81.7 1.209 1.481 0.272 31 8 no 0.398 0 0
1 114 ILE QG 97 no 88.9 78.1 0.832 1.065 0.233 3 0 yes 1.422 2 2
1 115 ASN QD 34 no 100.0 0.0 0.000 0.020 0.020 10 8 no 0.201 0 0
1 116 LYS QB 24 no 100.0 93.0 1.540 1.656 0.116 12 2 no 0.370 0 0
1 116 LYS QG 59 no 100.0 93.6 0.304 0.324 0.021 6 0 no 0.159 0 0
1 117 MET QB 58 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.090 0 0
1 119 LYS QB 57 no 100.0 98.8 1.248 1.264 0.016 6 0 no 0.160 0 0
1 119 LYS QG 96 no 77.8 80.3 0.038 0.048 0.009 3 0 no 0.335 0 0
1 120 PRO QB 95 no 100.0 99.4 0.766 0.770 0.004 3 0 no 0.101 0 0
1 120 PRO QD 56 no 100.0 100.0 0.179 0.179 0.000 6 0 no 0.017 0 0
1 121 GLU QG 83 no 100.0 22.9 0.004 0.016 0.012 4 0 no 0.257 0 0
1 123 ASN QB 18 yes 100.0 90.5 0.189 0.209 0.020 14 4 no 0.191 0 0
1 123 ASN QD 14 no 100.0 71.3 0.027 0.039 0.011 15 10 no 0.658 0 1
1 124 PRO QB 82 no 100.0 90.5 1.515 1.674 0.158 4 0 no 0.346 0 0
1 124 PRO QD 31 no 100.0 99.5 1.349 1.355 0.006 10 2 no 0.134 0 0
1 126 ARG QB 45 no 100.0 0.0 0.000 0.039 0.039 8 4 no 0.263 0 0
1 127 VAL QG 3 no 100.0 86.0 0.714 0.829 0.116 22 5 no 0.371 0 0
1 128 MET QB 105 no 50.0 83.8 0.009 0.011 0.002 2 0 no 0.131 0 0
1 128 MET QG 104 yes 88.9 66.1 0.376 0.570 0.193 2 0 yes 1.277 2 2
1 129 GLN QB 94 no 77.8 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 129 GLN QG 71 no 100.0 98.4 0.331 0.337 0.005 5 0 no 0.120 0 0
1 130 GLU QG 81 no 61.1 22.3 0.141 0.632 0.491 4 0 yes 1.187 9 9
1 131 LEU QB 50 no 66.7 76.7 0.496 0.647 0.151 7 1 yes 1.069 1 4
1 131 LEU QD 13 no 61.1 6.8 0.069 1.016 0.947 15 5 yes 1.625 7 7
1 132 MET QB 15 no 72.2 55.5 0.540 0.973 0.433 14 0 yes 1.402 3 5
1 133 GLU QB 80 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.145 0 0
1 133 GLU QG 79 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.112 0 0
1 134 TYR QB 12 no 100.0 0.0 0.000 0.094 0.094 15 0 no 0.289 0 0
1 135 ASN QB 32 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.159 0 0
1 135 ASN QD 90 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.080 0 0
1 136 LEU QB 47 no 72.2 56.0 0.767 1.370 0.602 7 0 yes 1.391 5 5
1 138 PRO QB 41 no 100.0 100.0 0.294 0.294 0.000 8 0 no 0.008 0 0
1 138 PRO QD 23 no 100.0 99.7 3.608 3.618 0.010 12 2 no 0.138 0 0
1 138 PRO QG 40 no 100.0 99.7 1.456 1.460 0.005 8 0 no 0.191 0 0
1 139 GLU QG 78 yes 94.4 100.0 0.293 0.293 0.000 4 0 no 0.018 0 0
1 140 GLU QG 55 no 5.6 0.7 0.000 0.006 0.005 6 0 no 0.221 0 0
1 141 TRP QB 28 no 100.0 0.0 0.000 0.103 0.103 11 2 no 0.286 0 0
1 142 GLY QA 70 no 50.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 143 GLY QA 36 no 100.0 100.0 0.168 0.168 0.000 9 0 no 0.002 0 0
1 144 ASP QB 54 no 61.1 70.5 0.133 0.188 0.055 6 0 no 0.423 0 0
1 147 PHE QB 39 no 100.0 99.6 0.290 0.291 0.001 8 0 no 0.107 0 0
1 148 CYS QB 8 no 94.4 69.9 0.786 1.125 0.339 16 4 yes 1.683 2 2
1 150 LEU QD 21 no 83.3 92.4 7.930 8.582 0.652 13 4 yes 1.416 5 7
1 151 SER QB 2 no 0.0 0.0 0.000 0.209 0.209 26 0 no 0.388 0 0
1 153 LYS QB 35 no 61.1 55.3 0.059 0.107 0.048 9 0 no 0.267 0 0
1 155 LYS QD 53 no 100.0 97.4 0.930 0.955 0.025 6 0 no 0.174 0 0
1 156 GLU QG 93 no 72.2 78.0 0.553 0.709 0.156 3 0 no 0.891 0 4
1 157 GLY QA 5 no 100.0 0.0 0.000 0.042 0.042 18 0 no 0.271 0 0
1 158 LEU QB 52 no 100.0 99.8 2.134 2.139 0.005 6 0 no 0.082 0 0
1 158 LEU QD 92 no 100.0 100.0 0.736 0.736 0.000 3 0 no 0.000 0 0
1 159 ASP QB 91 no 38.9 67.2 0.076 0.114 0.037 3 0 no 0.598 0 1
1 161 LEU QB 69 no 77.8 90.4 0.058 0.064 0.006 5 0 no 0.103 0 0
1 161 LEU QD 89 no 33.3 92.7 0.010 0.011 0.001 4 2 no 0.000 0 0
1 162 LEU QB 77 no 61.1 24.3 0.172 0.708 0.536 4 0 yes 1.150 10 11
1 162 LEU QD 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 163 GLU QG 103 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 166 LEU QB 115 no 61.1 48.6 0.118 0.243 0.125 1 0 yes 0.867 0 9
1 166 LEU QD 75 no 55.6 57.6 1.074 1.863 0.789 4 0 yes 1.486 19 26
1 167 LEU QB 68 no 100.0 97.4 0.401 0.411 0.011 5 0 no 0.152 0 0
1 168 VAL QG 51 yes 100.0 64.8 0.104 0.161 0.057 6 0 no 0.249 0 0
1 173 GLU QB 102 no 61.1 18.4 0.026 0.142 0.116 2 0 no 0.793 0 5
1 173 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 174 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 174 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 175 LYS QG 101 no 0.0 0.0 0.000 0.016 0.016 2 0 no 0.224 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 9:16:44 AM GMT (wattos1)