@text
View this file with KiNG or Mage from http://kinemage.biochem.duke.edu
@kinemage 1
@title {DFT.kin}
@onewidth
@balllist {element balls} color= gray radius= 0.1
{N} sky -3.172 0.002 0.375
{C} green -1.772 0.042 -0.011
{C} green -1.411 1.525 -0.211
{O} red -1.683 2.343 0.664
{N} sky -0.793 1.839 -1.378
{C} green -4.107 -0.977 0.143
{C} green -0.853 -0.573 1.085
{H} gray -0.550 1.090 -2.011
{H} gray -1.642 -0.515 -0.945
{C} green 0.618 -0.561 0.730
{C} green 1.176 -1.589 -0.043
{C} green 1.442 0.497 1.140
{C} green 2.520 -1.559 -0.393
{C} green 2.778 0.493 0.775
{F} bluetint 3.045 -2.553 -1.131
{C} green 3.361 -0.517 0.007
{H} gray -1.027 -0.007 2.006
{H} gray 1.054 1.319 1.733
{F} bluetint 3.606 1.500 1.160
{O} red 4.673 -0.512 -0.344
{H} gray -1.192 -1.600 1.266
{H} gray 0.580 -2.435 -0.372
{H} gray 5.076 0.280 0.049
{C} green -0.327 3.182 -1.682
{H} gray -0.656 3.485 -2.681
{H} gray -0.757 3.855 -0.939
{H} gray 0.767 3.247 -1.631
{C} green -3.688 -2.136 -0.753
{H} gray -4.518 -2.843 -0.790
{H} gray -3.470 -1.793 -1.771
{H} gray -2.797 -2.651 -0.375
{O} red -5.231 -0.899 0.619
{H} gray -3.474 0.756 0.984
@vectorlist {all bonds} color= gray width= 1
{ C9}P 2.520 -1.559 -0.393
{ C8}L 1.176 -1.589 -0.043
{ C8}P 1.176 -1.589 -0.043
{ C7}L 0.618 -0.561 0.730
{ C7}P 0.618 -0.561 0.730
{ C12}L 1.442 0.497 1.140
{ C12}P 1.442 0.497 1.140
{ C11}L 2.778 0.493 0.775
{ C11}P 2.778 0.493 0.775
{ C10}L 3.361 -0.517 0.007
{ C10}P 3.361 -0.517 0.007
{ C9}L 2.520 -1.559 -0.393
{ C9}P 2.520 -1.559 -0.393
{ F2}L 3.045 -2.553 -1.131
{ C11}P 2.778 0.493 0.775
{ F1}L 3.606 1.500 1.160
{ C10}P 3.361 -0.517 0.007
{ O3}L 4.673 -0.512 -0.344
{ O3}P 4.673 -0.512 -0.344
{ H11}L 5.076 0.280 0.049
{ C7}P 0.618 -0.561 0.730
{ C1}L -0.853 -0.573 1.085
{ C8}P 1.176 -1.589 -0.043
{ H12}L 0.580 -2.435 -0.372
{ C12}P 1.442 0.497 1.140
{ H10}L 1.054 1.319 1.733
{ C1}P -0.853 -0.573 1.085
{ C2}L -1.772 0.042 -0.011
{ C2}P -1.772 0.042 -0.011
{ C3}L -1.411 1.525 -0.211
{ C3}P -1.411 1.525 -0.211
{ O1}L -1.683 2.343 0.664
{ C3}P -1.411 1.525 -0.211
{ N1}L -0.793 1.839 -1.378
{ C2}P -1.772 0.042 -0.011
{ N2}L -3.172 0.002 0.375
{ N2}P -3.172 0.002 0.375
{ C5}L -4.107 -0.977 0.143
{ C5}P -4.107 -0.977 0.143
{ C6}L -3.688 -2.136 -0.753
{ C5}P -4.107 -0.977 0.143
{ O2}L -5.231 -0.899 0.619
{ N1}P -0.793 1.839 -1.378
{ C4}L -0.327 3.182 -1.682
{ C1}P -0.853 -0.573 1.085
{ H13}L -1.192 -1.600 1.266
{ C1}P -0.853 -0.573 1.085
{ H14}L -1.027 -0.007 2.006
{ C2}P -1.772 0.042 -0.011
{ H9}L -1.642 -0.515 -0.945
{ N1}P -0.793 1.839 -1.378
{ H4}L -0.550 1.090 -2.011
{ N2}P -3.172 0.002 0.375
{ H8}L -3.474 0.756 0.984
{ C6}P -3.688 -2.136 -0.753
{ H5}L -4.518 -2.843 -0.790
{ C6}P -3.688 -2.136 -0.753
{ H6}L -3.470 -1.793 -1.771
{ C6}P -3.688 -2.136 -0.753
{ H7}L -2.797 -2.651 -0.375
{ C4}P -0.327 3.182 -1.682
{ H1}L -0.656 3.485 -2.681
{ C4}P -0.327 3.182 -1.682
{ H2}L -0.757 3.855 -0.939
{ C4}P -0.327 3.182 -1.682
{ H3}L 0.767 3.247 -1.631
@vectorlist {rotatable bonds} color= white width= 4
{ C10}P 3.361 -0.517 0.007
{ O3}L 4.673 -0.512 -0.344
{ C7}P 0.618 -0.561 0.730
{ C1}L -0.853 -0.573 1.085
{ C1}P -0.853 -0.573 1.085
{ C2}L -1.772 0.042 -0.011
{ C2}P -1.772 0.042 -0.011
{ C3}L -1.411 1.525 -0.211
{ C3}P -1.411 1.525 -0.211
{ N1}L -0.793 1.839 -1.378
{ C2}P -1.772 0.042 -0.011
{ N2}L -3.172 0.002 0.375
{ N2}P -3.172 0.002 0.375
{ C5}L -4.107 -0.977 0.143
@labellist {atom indices} color= white off
{1} -3.172 0.002 0.375
{2} -1.772 0.042 -0.011
{3} -1.411 1.525 -0.211
{4} -1.683 2.343 0.664
{5} -0.793 1.839 -1.378
{6} -4.107 -0.977 0.143
{7} -0.853 -0.573 1.085
{8} -0.550 1.090 -2.011
{9} -1.642 -0.515 -0.945
{10} 0.618 -0.561 0.730
{11} 1.176 -1.589 -0.043
{12} 1.442 0.497 1.140
{13} 2.520 -1.559 -0.393
{14} 2.778 0.493 0.775
{15} 3.045 -2.553 -1.131
{16} 3.361 -0.517 0.007
{17} -1.027 -0.007 2.006
{18} 1.054 1.319 1.733
{19} 3.606 1.500 1.160
{20} 4.673 -0.512 -0.344
{21} -1.192 -1.600 1.266
{22} 0.580 -2.435 -0.372
{23} 5.076 0.280 0.049
{24} -0.327 3.182 -1.682
{25} -0.656 3.485 -2.681
{26} -0.757 3.855 -0.939
{27} 0.767 3.247 -1.631
{28} -3.688 -2.136 -0.753
{29} -4.518 -2.843 -0.790
{30} -3.470 -1.793 -1.771
{31} -2.797 -2.651 -0.375
{32} -5.231 -0.899 0.619
{33} -3.474 0.756 0.984
@labellist {original names} color= white off
{N  0} -3.172 0.002 0.375
{C  0} -1.772 0.042 -0.011
{C  0} -1.411 1.525 -0.211
{O  0} -1.683 2.343 0.664
{N  0} -0.793 1.839 -1.378
{C  0} -4.107 -0.977 0.143
{C  0} -0.853 -0.573 1.085
{H  0} -0.550 1.090 -2.011
{H  0} -1.642 -0.515 -0.945
{C  0} 0.618 -0.561 0.730
{C  0} 1.176 -1.589 -0.043
{C 0} 1.442 0.497 1.140
{C  0} 2.520 -1.559 -0.393
{C 0} 2.778 0.493 0.775
{F  0} 3.045 -2.553 -1.131
{C 0} 3.361 -0.517 0.007
{H 0} -1.027 -0.007 2.006
{H 0} 1.054 1.319 1.733
{F  0} 3.606 1.500 1.160
{O  0} 4.673 -0.512 -0.344
{H 0} -1.192 -1.600 1.266
{H 0} 0.580 -2.435 -0.372
{H 0} 5.076 0.280 0.049
{C  0} -0.327 3.182 -1.682
{H  0} -0.656 3.485 -2.681
{H  0} -0.757 3.855 -0.939
{H  0} 0.767 3.247 -1.631
{C  0} -3.688 -2.136 -0.753
{H  0} -4.518 -2.843 -0.790
{H  0} -3.470 -1.793 -1.771
{H  0} -2.797 -2.651 -0.375
{O  0} -5.231 -0.899 0.619
{H  0} -3.474 0.756 0.984
@labellist {atom names} color= white off
{ N2} -3.172 0.002 0.375
{ C2} -1.772 0.042 -0.011
{ C3} -1.411 1.525 -0.211
{ O1} -1.683 2.343 0.664
{ N1} -0.793 1.839 -1.378
{ C5} -4.107 -0.977 0.143
{ C1} -0.853 -0.573 1.085
{ H4} -0.550 1.090 -2.011
{ H9} -1.642 -0.515 -0.945
{ C7} 0.618 -0.561 0.730
{ C8} 1.176 -1.589 -0.043
{ C12} 1.442 0.497 1.140
{ C9} 2.520 -1.559 -0.393
{ C11} 2.778 0.493 0.775
{ F2} 3.045 -2.553 -1.131
{ C10} 3.361 -0.517 0.007
{ H14} -1.027 -0.007 2.006
{ H10} 1.054 1.319 1.733
{ F1} 3.606 1.500 1.160
{ O3} 4.673 -0.512 -0.344
{ H13} -1.192 -1.600 1.266
{ H12} 0.580 -2.435 -0.372
{ H11} 5.076 0.280 0.049
{ C4} -0.327 3.182 -1.682
{ H1} -0.656 3.485 -2.681
{ H2} -0.757 3.855 -0.939
{ H3} 0.767 3.247 -1.631
{ C6} -3.688 -2.136 -0.753
{ H5} -4.518 -2.843 -0.790
{ H6} -3.470 -1.793 -1.771
{ H7} -2.797 -2.651 -0.375
{ O2} -5.231 -0.899 0.619
{ H8} -3.474 0.756 0.984
@labellist {Rosetta types} color= white
{Nbb} -3.172 0.002 0.375
{CAbb} -1.772 0.042 -0.011
{CObb} -1.411 1.525 -0.211
{OCbb} -1.683 2.343 0.664
{X} -0.793 1.839 -1.378
{X} -4.107 -0.977 0.143
{CH2 } -0.853 -0.573 1.085
{Hpol} -0.550 1.090 -2.011
{Hapo} -1.642 -0.515 -0.945
{aroC} 0.618 -0.561 0.730
{aroC} 1.176 -1.589 -0.043
{aroC} 1.442 0.497 1.140
{aroC} 2.520 -1.559 -0.393
{aroC} 2.778 0.493 0.775
{F   } 3.045 -2.553 -1.131
{aroC} 3.361 -0.517 0.007
{Hapo} -1.027 -0.007 2.006
{Haro} 1.054 1.319 1.733
{F   } 3.606 1.500 1.160
{OH  } 4.673 -0.512 -0.344
{Hapo} -1.192 -1.600 1.266
{Haro} 0.580 -2.435 -0.372
{Hpol} 5.076 0.280 0.049
{CH3 } -0.327 3.182 -1.682
{Hapo} -0.656 3.485 -2.681
{Hapo} -0.757 3.855 -0.939
{Hapo} 0.767 3.247 -1.631
{CH3 } -3.688 -2.136 -0.753
{Hapo} -4.518 -2.843 -0.790
{Hapo} -3.470 -1.793 -1.771
{Hapo} -2.797 -2.651 -0.375
{ONH2} -5.231 -0.899 0.619
{HNbb} -3.474 0.756 0.984
@labellist {MM types} color= white off
{NH1} -3.172 0.002 0.375
{CT1} -1.772 0.042 -0.011
{C} -1.411 1.525 -0.211
{O} -1.683 2.343 0.664
{NH1} -0.793 1.839 -1.378
{C} -4.107 -0.977 0.143
{CT2} -0.853 -0.573 1.085
{H} -0.550 1.090 -2.011
{HB} -1.642 -0.515 -0.945
{CE1} 0.618 -0.561 0.730
{CE1} 1.176 -1.589 -0.043
{CE1} 1.442 0.497 1.140
{CE1} 2.520 -1.559 -0.393
{CE1} 2.778 0.493 0.775
{X} 3.045 -2.553 -1.131
{CE1} 3.361 -0.517 0.007
{HA} -1.027 -0.007 2.006
{HE1} 1.054 1.319 1.733
{X} 3.606 1.500 1.160
{OH1} 4.673 -0.512 -0.344
{HA} -1.192 -1.600 1.266
{HE1} 0.580 -2.435 -0.372
{H} 5.076 0.280 0.049
{CT3} -0.327 3.182 -1.682
{HA} -0.656 3.485 -2.681
{HA} -0.757 3.855 -0.939
{HA} 0.767 3.247 -1.631
{CT3} -3.688 -2.136 -0.753
{HA} -4.518 -2.843 -0.790
{HA} -3.470 -1.793 -1.771
{HA} -2.797 -2.651 -0.375
{O} -5.231 -0.899 0.619
{H} -3.474 0.756 0.984
@labellist {PDB names} color= white off
{ N  } -3.172 0.002 0.375
{ CA } -1.772 0.042 -0.011
{ C  } -1.411 1.525 -0.211
{ O  } -1.683 2.343 0.664
{UPPER} -0.793 1.839 -1.378
{LOWER} -4.107 -0.977 0.143
{ CB } -0.853 -0.573 1.085
{ H  } -0.550 1.090 -2.011
{ HA } -1.642 -0.515 -0.945
{ CG } 0.618 -0.561 0.730
{ CD1} 1.176 -1.589 -0.043
{ CD2} 1.442 0.497 1.140
{ CE1} 2.520 -1.559 -0.393
{ CE2} 2.778 0.493 0.775
{ FZ2} 3.045 -2.553 -1.131
{ CZ3} 3.361 -0.517 0.007
{2HB } -1.027 -0.007 2.006
{1HD2} 1.054 1.319 1.733
{ FZ1} 3.606 1.500 1.160
{ OT } 4.673 -0.512 -0.344
{1HB } -1.192 -1.600 1.266
{1HD1} 0.580 -2.435 -0.372
{1HT } 5.076 0.280 0.049
{ C  } -0.327 3.182 -1.682
{ H  } -0.656 3.485 -2.681
{ H  } -0.757 3.855 -0.939
{ H  } 0.767 3.247 -1.631
{ C  } -3.688 -2.136 -0.753
{ H  } -4.518 -2.843 -0.790
{ H  } -3.470 -1.793 -1.771
{ H  } -2.797 -2.651 -0.375
{ O  } -5.231 -0.899 0.619
{ H  } -3.474 0.756 0.984
@labellist {partial charges} color= white off
{-0.60} -3.172 0.002 0.375
{-0.08} -1.772 0.042 -0.011
{0.63} -1.411 1.525 -0.211
{-0.54} -1.683 2.343 0.664
{-0.60} -0.793 1.839 -1.378
{0.63} -4.107 -0.977 0.143
{-0.17} -0.853 -0.573 1.085
{0.44} -0.550 1.090 -2.011
{0.11} -1.642 -0.515 -0.945
{-0.10} 0.618 -0.561 0.730
{-0.10} 1.176 -1.589 -0.043
{-0.10} 1.442 0.497 1.140
{-0.10} 2.520 -1.559 -0.393
{-0.10} 2.778 0.493 0.775
{-0.24} 3.045 -2.553 -1.131
{-0.10} 3.361 -0.517 0.007
{0.11} -1.027 -0.007 2.006
{0.13} 1.054 1.319 1.733
{-0.24} 3.606 1.500 1.160
{-0.65} 4.673 -0.512 -0.344
{0.11} -1.192 -1.600 1.266
{0.13} 0.580 -2.435 -0.372
{0.44} 5.076 0.280 0.049
{-0.26} -0.327 3.182 -1.682
{0.11} -0.656 3.485 -2.681
{0.11} -0.757 3.855 -0.939
{0.11} 0.767 3.247 -1.631
{-0.26} -3.688 -2.136 -0.753
{0.11} -4.518 -2.843 -0.790
{0.11} -3.470 -1.793 -1.771
{0.11} -2.797 -2.651 -0.375
{-0.54} -5.231 -0.899 0.619
{0.44} -3.474 0.756 0.984
@group {frag 1} master= {fragments}
@balllist {root atom} color= purple radius= 0.2 master={root atoms}
{ C1 frag 1} -0.853 -0.573 1.085
@ringlist {nbr atom} color= purple radius= 6.680 master={nbr atoms} off
{ C1 frag 1} -0.853 -0.573 1.085
{ C1 frag 1} r=0.3 -0.853 -0.573 1.085
@arrowlist {atom tree} color= purple master= {atom trees}
{ C2}P -1.772 0.042 -0.011
{ N2}L -3.172 0.002 0.375
{ C1}P -0.853 -0.573 1.085
{ C2}L -1.772 0.042 -0.011
{ C2}P -1.772 0.042 -0.011
{ C3}L -1.411 1.525 -0.211
{ C3}P -1.411 1.525 -0.211
{ O1}L -1.683 2.343 0.664
{ C3}P -1.411 1.525 -0.211
{ N1}L -0.793 1.839 -1.378
{ N2}P -3.172 0.002 0.375
{ C5}L -4.107 -0.977 0.143
{ N1}P -0.793 1.839 -1.378
{ H4}L -0.550 1.090 -2.011
{ C2}P -1.772 0.042 -0.011
{ H9}L -1.642 -0.515 -0.945
{ C1}P -0.853 -0.573 1.085
{ C7}L 0.618 -0.561 0.730
{ C7}P 0.618 -0.561 0.730
{ C8}L 1.176 -1.589 -0.043
{ C11}P 2.778 0.493 0.775
{ C12}L 1.442 0.497 1.140
{ C8}P 1.176 -1.589 -0.043
{ C9}L 2.520 -1.559 -0.393
{ C10}P 3.361 -0.517 0.007
{ C11}L 2.778 0.493 0.775
{ C9}P 2.520 -1.559 -0.393
{ F2}L 3.045 -2.553 -1.131
{ C9}P 2.520 -1.559 -0.393
{ C10}L 3.361 -0.517 0.007
{ C1}P -0.853 -0.573 1.085
{ H14}L -1.027 -0.007 2.006
{ C12}P 1.442 0.497 1.140
{ H10}L 1.054 1.319 1.733
{ C11}P 2.778 0.493 0.775
{ F1}L 3.606 1.500 1.160
{ C10}P 3.361 -0.517 0.007
{ O3}L 4.673 -0.512 -0.344
{ C1}P -0.853 -0.573 1.085
{ H13}L -1.192 -1.600 1.266
{ C8}P 1.176 -1.589 -0.043
{ H12}L 0.580 -2.435 -0.372
{ O3}P 4.673 -0.512 -0.344
{ H11}L 5.076 0.280 0.049
{ N1}P -0.793 1.839 -1.378
{ C4}L -0.327 3.182 -1.682
{ C4}P -0.327 3.182 -1.682
{ H1}L -0.656 3.485 -2.681
{ C4}P -0.327 3.182 -1.682
{ H2}L -0.757 3.855 -0.939
{ C4}P -0.327 3.182 -1.682
{ H3}L 0.767 3.247 -1.631
{ C5}P -4.107 -0.977 0.143
{ C6}L -3.688 -2.136 -0.753
{ C6}P -3.688 -2.136 -0.753
{ H5}L -4.518 -2.843 -0.790
{ C6}P -3.688 -2.136 -0.753
{ H6}L -3.470 -1.793 -1.771
{ C6}P -3.688 -2.136 -0.753
{ H7}L -2.797 -2.651 -0.375
{ C5}P -4.107 -0.977 0.143
{ O2}L -5.231 -0.899 0.619
{ N2}P -3.172 0.002 0.375
{ H8}L -3.474 0.756 0.984
@arrowlist {connections} color= purple master= {connections}