NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586424 |
2mxt   |
25428 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 29.2
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 17.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 59.893
_Stereo_assign_list.Total_e_high_states 347.922
_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 1 GLY QA 89 no 94.7 99.9 1.615 1.616 0.001 5 4 no 0.090 0 0
1 2 SER QB 48 yes 84.2 98.2 0.300 0.305 0.006 10 5 no 0.090 0 0
1 4 ASN QB 41 no 52.6 97.3 0.285 0.293 0.008 11 5 no 0.141 0 0
1 4 ASN QD 18 no 84.2 61.9 0.983 1.589 0.606 16 6 no 0.084 0 0
1 5 PHE QB 66 no 100.0 99.3 0.738 0.743 0.005 7 1 no 0.081 0 0
1 6 GLN QB 83 no 100.0 99.9 0.352 0.353 0.000 5 0 no 0.062 0 0
1 6 GLN QE 28 yes 100.0 64.0 0.168 0.262 0.094 13 6 no 0.073 0 0
1 8 LEU QB 23 yes 100.0 98.6 0.833 0.845 0.012 14 4 no 0.105 0 0
1 8 LEU QD 10 no 68.4 64.6 8.456 13.089 4.633 22 9 yes 2.121 27 54
1 9 LEU QB 40 no 100.0 99.5 0.319 0.321 0.002 11 5 no 0.071 0 0
1 9 LEU QD 7 no 52.6 31.5 2.169 6.881 4.712 28 10 yes 1.841 53 105
1 10 ASP QB 36 no 100.0 95.5 0.097 0.102 0.005 11 0 no 0.083 0 0
1 12 GLY QA 70 yes 100.0 98.3 0.757 0.770 0.013 7 2 no 0.091 0 0
1 13 LEU QB 55 no 100.0 99.7 0.695 0.697 0.002 9 5 no 0.072 0 0
1 13 LEU QD 11 yes 100.0 99.0 26.763 27.030 0.266 20 7 no 0.119 0 0
1 14 PRO QB 69 no 100.0 99.5 1.830 1.839 0.009 7 2 no 0.105 0 0
1 14 PRO QD 24 no 100.0 99.9 1.630 1.631 0.001 14 7 no 0.082 0 0
1 14 PRO QG 100 no 89.5 67.8 0.005 0.008 0.003 3 1 no 0.163 0 0
1 15 GLN QB 68 yes 100.0 93.0 0.738 0.794 0.056 7 2 no 0.081 0 0
1 15 GLN QE 64 no 100.0 89.0 1.153 1.296 0.143 8 5 no 0.577 0 3
1 15 GLN QG 25 no 73.7 21.6 0.067 0.308 0.241 13 2 no 0.587 0 3
1 16 LYS QB 96 no 94.7 98.3 0.099 0.101 0.002 4 0 no 0.071 0 0
1 16 LYS QG 72 no 31.6 38.2 0.004 0.010 0.006 6 0 no 0.181 0 0
1 17 VAL QG 6 no 100.0 99.8 28.249 28.295 0.046 28 6 no 0.133 0 0
1 19 GLU QB 95 yes 100.0 99.9 1.960 1.961 0.002 4 0 no 0.073 0 0
1 19 GLU QG 16 no 57.9 28.1 0.065 0.230 0.165 16 4 no 0.595 0 5
1 20 LYS QE 88 no 31.6 6.8 0.072 1.056 0.984 5 3 no 0.444 0 0
1 20 LYS QG 87 yes 89.5 90.5 2.766 3.056 0.290 5 2 no 0.073 0 0
1 21 LEU QB 33 yes 100.0 99.4 1.447 1.457 0.009 12 4 no 0.109 0 0
1 21 LEU QD 15 no 63.2 54.1 3.389 6.266 2.877 16 2 yes 1.842 25 32
1 22 ASP QB 31 yes 100.0 31.7 0.810 2.554 1.744 12 3 no 0.076 0 0
1 23 GLU QB 60 no 78.9 23.4 0.479 2.045 1.567 8 1 no 0.963 0 10
1 23 GLU QG 82 no 73.7 70.0 0.212 0.302 0.091 5 0 no 0.649 0 13
1 24 ILE QG 37 no 31.6 70.5 0.932 1.323 0.391 11 1 yes 2.858 4 4
1 25 TYR QB 54 no 100.0 99.9 2.318 2.319 0.002 9 5 no 0.074 0 0
1 26 VAL QG 8 no 100.0 100.0 14.186 14.192 0.007 24 7 no 0.112 0 0
1 28 GLY QA 81 yes 100.0 98.9 0.840 0.850 0.009 5 0 no 0.080 0 0
1 29 LEU QB 35 no 94.7 82.1 1.749 2.130 0.381 12 5 no 0.387 0 0
1 29 LEU QD 17 yes 100.0 97.9 8.154 8.326 0.172 16 6 no 0.098 0 0
1 30 VAL QG 9 no 100.0 99.2 14.174 14.284 0.110 23 10 no 0.123 0 0
1 32 HIS QB 51 no 89.5 86.2 0.235 0.272 0.037 9 1 no 0.585 0 2
1 33 SER QB 80 yes 78.9 90.0 0.268 0.297 0.030 5 0 no 0.679 0 1
1 34 ASP QB 19 no 84.2 60.7 0.676 1.113 0.438 16 7 yes 1.744 3 3
1 35 LEU QB 75 no 100.0 100.0 0.044 0.044 0.000 6 1 no 0.392 0 0
1 35 LEU QD 13 no 63.2 11.0 0.770 6.993 6.223 18 7 yes 2.334 47 65
1 36 ASP QB 50 no 73.7 40.8 0.038 0.093 0.055 9 0 no 0.413 0 0
1 38 ARG QG 94 no 36.8 23.3 0.004 0.017 0.013 4 0 no 0.436 0 0
1 40 ILE QG 49 no 15.8 13.9 0.001 0.006 0.005 9 0 no 0.094 0 0
1 43 LEU QB 52 yes 100.0 99.0 0.637 0.644 0.006 9 2 no 0.084 0 0
1 43 LEU QD 32 yes 100.0 99.9 18.035 18.045 0.010 12 4 no 0.131 0 0
1 44 LYS QD 39 yes 100.0 77.5 1.681 2.169 0.488 11 3 no 0.106 0 0
1 45 GLU QB 84 no 100.0 97.8 0.334 0.342 0.008 5 1 no 0.109 0 0
1 45 GLU QG 65 no 89.5 70.9 0.477 0.673 0.196 7 1 yes 1.693 1 2
1 46 PHE QB 29 no 100.0 86.2 5.458 6.330 0.872 12 1 no 0.058 0 0
1 47 ASN QB 38 no 94.7 94.6 0.720 0.761 0.041 11 3 no 0.291 0 0
1 47 ASN QD 47 yes 94.7 42.6 0.160 0.376 0.216 10 4 yes 1.628 1 3
1 48 GLU QB 74 yes 100.0 99.7 2.079 2.085 0.006 6 1 no 0.291 0 0
1 49 ASP QB 63 no 94.7 73.7 0.502 0.681 0.179 8 2 no 0.086 0 0
1 52 LEU QB 43 yes 89.5 95.0 2.032 2.139 0.106 10 2 no 0.857 0 2
1 52 LEU QD 12 no 63.2 21.5 1.538 7.145 5.607 19 5 yes 2.385 39 61
1 54 VAL QG 2 yes 100.0 84.3 11.160 13.231 2.071 44 11 no 0.131 0 0
1 55 LEU QB 62 no 100.0 99.8 1.228 1.230 0.003 8 2 no 0.075 0 0
1 55 LEU QD 27 no 100.0 95.8 15.152 15.818 0.666 13 6 no 0.068 0 0
1 56 GLN QB 79 yes 94.7 91.3 0.829 0.908 0.079 5 0 yes 1.129 1 1
1 56 GLN QE 104 no 15.8 38.5 0.006 0.015 0.009 2 0 no 0.394 0 0
1 56 GLN QG 106 no 89.5 82.5 0.327 0.396 0.069 1 0 yes 1.132 1 1
1 57 GLN QB 46 no 100.0 97.1 0.082 0.084 0.002 10 3 no 0.263 0 0
1 57 GLN QE 45 no 100.0 99.6 2.195 2.205 0.010 10 3 no 0.094 0 0
1 57 GLN QG 67 no 100.0 94.1 0.027 0.029 0.002 7 2 no 0.282 0 0
1 58 PHE QB 14 no 100.0 39.9 1.596 3.996 2.400 17 8 no 0.069 0 0
1 59 LYS QB 103 no 68.4 68.2 0.122 0.179 0.057 2 0 no 0.541 0 1
1 59 LYS QD 86 no 57.9 48.8 0.033 0.068 0.035 5 2 no 0.572 0 2
1 59 LYS QG 58 no 57.9 28.3 0.038 0.135 0.097 8 0 no 0.631 0 5
1 60 ASP QB 57 no 84.2 99.1 0.903 0.911 0.008 8 0 no 0.249 0 0
1 61 SER QB 30 yes 94.7 92.6 0.416 0.449 0.033 12 3 no 0.500 0 0
1 62 ASP QB 56 no 84.2 76.7 0.006 0.008 0.002 8 0 no 0.212 0 0
1 63 LEU QB 34 no 100.0 99.9 2.343 2.346 0.003 12 5 no 0.090 0 0
1 63 LEU QD 1 yes 94.7 91.2 23.964 26.281 2.318 48 20 yes 2.592 15 20
1 64 SER QB 99 yes 94.7 99.6 0.582 0.584 0.002 3 0 no 0.183 0 0
1 65 HIS QB 73 yes 94.7 35.9 0.124 0.346 0.222 6 1 no 0.000 0 0
1 66 VAL QG 5 no 63.2 63.3 6.798 10.735 3.937 33 7 yes 1.613 30 65
1 67 GLN QE 77 no 84.2 54.4 0.199 0.366 0.167 6 3 yes 1.225 1 1
1 67 GLN QG 76 no 63.2 54.0 0.349 0.647 0.297 6 3 no 0.155 0 0
1 68 ASN QB 61 no 47.4 75.6 0.093 0.122 0.030 8 2 no 0.658 0 1
1 68 ASN QD 44 yes 89.5 75.1 1.166 1.553 0.387 10 3 yes 1.642 3 4
1 69 LYS QB 26 no 100.0 95.6 4.935 5.161 0.227 13 5 no 0.096 0 0
1 69 LYS QD 22 yes 100.0 92.6 0.206 0.222 0.017 15 9 no 0.086 0 0
1 73 LEU QB 20 yes 100.0 68.4 2.970 4.338 1.369 15 4 no 0.089 0 0
1 73 LEU QD 4 no 63.2 27.8 3.808 13.706 9.898 35 10 yes 2.225 87 173
1 74 CYS QB 42 yes 100.0 99.6 0.716 0.719 0.003 10 0 no 0.102 0 0
1 75 GLY QA 102 yes 100.0 99.7 0.701 0.703 0.002 2 0 no 0.090 0 0
1 76 VAL QG 3 no 100.0 98.2 31.336 31.899 0.564 36 15 yes 1.287 3 12
1 77 MET QB 59 no 100.0 99.9 1.743 1.745 0.001 8 1 no 0.068 0 0
1 77 MET QG 21 yes 100.0 98.9 1.098 1.110 0.012 15 5 no 0.101 0 0
1 78 LYS QG 93 no 47.4 93.7 0.009 0.009 0.001 4 0 no 0.072 0 0
1 80 TYR QB 53 no 100.0 100.0 2.602 2.603 0.001 9 3 no 0.047 0 0
1 81 ARG QB 92 no 63.2 15.0 0.006 0.042 0.036 4 0 no 0.519 0 3
1 81 ARG QG 91 no 52.6 25.3 0.008 0.031 0.023 4 0 no 0.325 0 0
1 82 GLN QB 78 no 94.7 91.3 0.136 0.149 0.013 5 0 no 0.095 0 0
1 82 GLN QG 98 no 52.6 85.2 0.178 0.208 0.031 3 0 no 0.556 0 1
1 83 ARG QB 71 no 52.6 57.3 0.180 0.315 0.134 6 0 yes 1.150 3 5
1 84 GLU QB 97 no 52.6 28.3 0.011 0.038 0.028 3 0 no 0.402 0 0
1 84 GLU QG 90 no 15.8 76.1 0.003 0.004 0.001 4 0 no 0.095 0 0
1 85 LYS QB 101 no 100.0 4.0 0.008 0.201 0.193 3 2 no 0.653 0 9
1 85 LYS QD 105 no 26.3 65.0 0.061 0.093 0.033 1 0 no 0.547 0 2
1 85 LYS QG 85 no 52.6 14.5 0.033 0.225 0.193 5 2 no 0.653 0 9
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 8:54:47 AM GMT (wattos1)