USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 hydrogens (57 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: X 13 LYS HZ1 : X 13 LYS NZ : X 101 GGL CD :(NH2R) USER MOD NoAdj-H: X 13 LYS HZ2 : X 13 LYS NZ : X 101 GGL CD :(NH2R) USER MOD NoAdj-H: X 101 GGL HXT : X 101 GGL OXT : X 101 GGL C :(short bond) USER MOD NoAdj-H: X 101 GGL H2 : X 101 GGL N : X 102 GGL CD :(H bumps) USER MOD NoAdj-H: X 101 GGL H : X 101 GGL N : X 102 GGL CD :(H bumps) USER MOD NoAdj-H: X 102 GGL HXT : X 102 GGL OXT : X 102 GGL C :(short bond) USER MOD NoAdj-H: X 102 GGL H : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD Set 1.1: X 1 HIS : no HD1:sc= -8.21! C(o=-19!,f=-34!) USER MOD Set 1.2: X 3 GLN :FLIP amide:sc= -11.2! C(o=-21!,f=-19!) USER MOD Single : X 1 HIS N :NH3+ 137:sc= -0.0605 (180deg=-0.384) USER MOD Single : X 5 THR OG1 : rot 180:sc= 0 USER MOD Single : X 7 THR OG1 : rot -44:sc= 0.841 USER MOD Single : X 8 SER OG : rot 123:sc= -1.03 USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 SER OG : rot 180:sc= 0 USER MOD Single : X 12 LYS NZ :NH3+ -172:sc= -7.25! (180deg=-7.79!) USER MOD Single : X 13 LYS NZ :NH3+ 180:sc= -1.61 (180deg=-1.61) USER MOD Single : X 20 GLN : amide:sc= -0.348 X(o=-0.35,f=0) USER MOD Single : X 24 GLN : amide:sc= -0.257 X(o=-0.26,f=0) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 28 ASN : amide:sc=-0.00309 X(o=-0.0031,f=0) USER MOD Single : X 29 THR OG1 : rot -18:sc= -1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 24.260 -30.517 7.078 1.00 0.00 N ATOM 2 CA HIS X 1 24.630 -29.604 5.959 1.00 0.00 C ATOM 3 C HIS X 1 25.202 -28.324 6.497 1.00 0.00 C ATOM 4 O HIS X 1 25.161 -28.053 7.696 1.00 0.00 O ATOM 5 CB HIS X 1 23.398 -29.266 5.119 1.00 0.00 C ATOM 6 CG HIS X 1 22.495 -28.354 5.896 1.00 0.00 C ATOM 7 ND1 HIS X 1 21.889 -28.734 7.083 1.00 0.00 N ATOM 8 CD2 HIS X 1 22.098 -27.062 5.668 1.00 0.00 C ATOM 9 CE1 HIS X 1 21.166 -27.685 7.520 1.00 0.00 C ATOM 10 NE2 HIS X 1 21.261 -26.640 6.693 1.00 0.00 N ATOM 0 H1 HIS X 1 23.336 -30.951 6.881 1.00 0.00 H new ATOM 0 H2 HIS X 1 24.980 -31.262 7.171 1.00 0.00 H new ATOM 0 H3 HIS X 1 24.206 -29.976 7.964 1.00 0.00 H new ATOM 0 HA HIS X 1 25.372 -30.112 5.343 1.00 0.00 H new ATOM 0 HB2 HIS X 1 23.700 -28.788 4.187 1.00 0.00 H new ATOM 0 HB3 HIS X 1 22.866 -30.179 4.851 1.00 0.00 H new ATOM 0 HD2 HIS X 1 22.392 -26.462 4.819 1.00 0.00 H new ATOM 0 HE1 HIS X 1 20.581 -27.688 8.428 1.00 0.00 H new ATOM 0 HE2 HIS X 1 20.815 -25.728 6.793 1.00 0.00 H new HETATM 20 N AIB X 2 25.697 -27.537 5.559 1.00 0.00 N HETATM 21 CA AIB X 2 26.257 -26.235 5.833 1.00 0.00 C HETATM 22 C AIB X 2 26.000 -25.370 4.646 1.00 0.00 C HETATM 23 O AIB X 2 26.937 -24.850 4.041 1.00 0.00 O HETATM 24 CB1 AIB X 2 27.749 -26.270 6.073 1.00 0.00 C HETATM 25 CB2 AIB X 2 25.575 -25.594 7.041 1.00 0.00 C HETATM 0 H AIB X 2 25.719 -27.793 4.572 1.00 0.00 H new HETATM 0 HB11 AIB X 2 28.109 -25.261 6.273 1.00 0.00 H new HETATM 0 HB12 AIB X 2 27.965 -26.909 6.929 1.00 0.00 H new HETATM 0 HB13 AIB X 2 28.250 -26.666 5.190 1.00 0.00 H new HETATM 0 HB21 AIB X 2 26.013 -24.614 7.229 1.00 0.00 H new HETATM 0 HB22 AIB X 2 24.509 -25.483 6.841 1.00 0.00 H new HETATM 0 HB23 AIB X 2 25.715 -26.228 7.917 1.00 0.00 H new ATOM 33 N GLN X 3 24.716 -25.245 4.339 1.00 0.00 N ATOM 34 CA GLN X 3 24.232 -24.423 3.235 1.00 0.00 C ATOM 35 C GLN X 3 25.294 -23.473 2.748 1.00 0.00 C ATOM 36 O GLN X 3 25.536 -23.298 1.554 1.00 0.00 O ATOM 37 CB GLN X 3 23.030 -23.606 3.698 1.00 0.00 C ATOM 38 CG GLN X 3 23.142 -23.299 5.196 1.00 0.00 C ATOM 39 CD GLN X 3 22.191 -24.175 6.003 1.00 0.00 C ATOM 40 OE1 GLN X 3 20.977 -24.381 5.565 1.00 0.00 O flip ATOM 41 NE2 GLN X 3 22.553 -24.663 7.073 1.00 0.00 N flip ATOM 0 H GLN X 3 23.972 -25.716 4.854 1.00 0.00 H new ATOM 0 HA GLN X 3 23.956 -25.091 2.419 1.00 0.00 H new ATOM 0 HB2 GLN X 3 22.974 -22.676 3.132 1.00 0.00 H new ATOM 0 HB3 GLN X 3 22.110 -24.156 3.500 1.00 0.00 H new ATOM 0 HG2 GLN X 3 24.166 -23.464 5.530 1.00 0.00 H new ATOM 0 HG3 GLN X 3 22.914 -22.248 5.374 1.00 0.00 H new ATOM 0 HE21 GLN X 3 23.501 -24.501 7.413 1.00 0.00 H new ATOM 0 HE22 GLN X 3 21.905 -25.230 7.620 1.00 0.00 H new ATOM 50 N GLY X 4 25.926 -22.902 3.723 1.00 0.00 N ATOM 51 CA GLY X 4 27.020 -21.966 3.513 1.00 0.00 C ATOM 52 C GLY X 4 26.523 -20.666 2.917 1.00 0.00 C ATOM 53 O GLY X 4 27.295 -19.741 2.670 1.00 0.00 O ATOM 0 H GLY X 4 25.705 -23.065 4.705 1.00 0.00 H new ATOM 0 HA2 GLY X 4 27.519 -21.767 4.462 1.00 0.00 H new ATOM 0 HA3 GLY X 4 27.762 -22.412 2.851 1.00 0.00 H new ATOM 57 N THR X 5 25.220 -20.584 2.731 1.00 0.00 N ATOM 58 CA THR X 5 24.603 -19.374 2.210 1.00 0.00 C ATOM 59 C THR X 5 25.218 -18.183 2.874 1.00 0.00 C ATOM 60 O THR X 5 25.204 -17.064 2.359 1.00 0.00 O ATOM 61 CB THR X 5 23.098 -19.383 2.470 1.00 0.00 C ATOM 62 OG1 THR X 5 22.593 -18.059 2.390 1.00 0.00 O ATOM 63 CG2 THR X 5 22.781 -19.967 3.847 1.00 0.00 C ATOM 0 H THR X 5 24.565 -21.340 2.932 1.00 0.00 H new ATOM 0 HA THR X 5 24.769 -19.328 1.134 1.00 0.00 H new ATOM 0 HB THR X 5 22.624 -20.008 1.713 1.00 0.00 H new ATOM 0 HG1 THR X 5 21.627 -18.067 2.556 1.00 0.00 H new ATOM 0 HG21 THR X 5 21.703 -19.961 4.005 1.00 0.00 H new ATOM 0 HG22 THR X 5 23.150 -20.991 3.902 1.00 0.00 H new ATOM 0 HG23 THR X 5 23.264 -19.366 4.617 1.00 0.00 H new ATOM 71 N PHE X 6 25.754 -18.464 4.025 1.00 0.00 N ATOM 72 CA PHE X 6 26.400 -17.461 4.827 1.00 0.00 C ATOM 73 C PHE X 6 27.876 -17.742 5.020 1.00 0.00 C ATOM 74 O PHE X 6 28.738 -16.955 4.628 1.00 0.00 O ATOM 75 CB PHE X 6 25.687 -17.377 6.164 1.00 0.00 C ATOM 76 CG PHE X 6 25.859 -18.631 6.990 1.00 0.00 C ATOM 77 CD1 PHE X 6 25.166 -19.772 6.629 1.00 0.00 C ATOM 78 CD2 PHE X 6 26.671 -18.639 8.133 1.00 0.00 C ATOM 79 CE1 PHE X 6 25.257 -20.932 7.385 1.00 0.00 C ATOM 80 CE2 PHE X 6 26.776 -19.809 8.901 1.00 0.00 C ATOM 81 CZ PHE X 6 26.063 -20.958 8.529 1.00 0.00 C ATOM 0 H PHE X 6 25.757 -19.397 4.437 1.00 0.00 H new ATOM 0 HA PHE X 6 26.336 -16.505 4.307 1.00 0.00 H new ATOM 0 HB2 PHE X 6 26.068 -16.522 6.723 1.00 0.00 H new ATOM 0 HB3 PHE X 6 24.625 -17.199 5.995 1.00 0.00 H new ATOM 0 HD1 PHE X 6 24.545 -19.760 5.746 1.00 0.00 H new ATOM 0 HD2 PHE X 6 27.213 -17.750 8.421 1.00 0.00 H new ATOM 0 HE1 PHE X 6 24.707 -21.814 7.091 1.00 0.00 H new ATOM 0 HE2 PHE X 6 27.406 -19.825 9.778 1.00 0.00 H new ATOM 0 HZ PHE X 6 26.135 -21.858 9.122 1.00 0.00 H new ATOM 91 N THR X 7 28.145 -18.849 5.652 1.00 0.00 N ATOM 92 CA THR X 7 29.521 -19.244 5.948 1.00 0.00 C ATOM 93 C THR X 7 30.211 -19.941 4.788 1.00 0.00 C ATOM 94 O THR X 7 31.346 -20.395 4.929 1.00 0.00 O ATOM 95 CB THR X 7 29.566 -20.152 7.165 1.00 0.00 C ATOM 96 OG1 THR X 7 30.899 -20.580 7.398 1.00 0.00 O ATOM 97 CG2 THR X 7 28.692 -21.354 6.907 1.00 0.00 C ATOM 0 H THR X 7 27.437 -19.506 5.979 1.00 0.00 H new ATOM 0 HA THR X 7 30.060 -18.317 6.142 1.00 0.00 H new ATOM 0 HB THR X 7 29.208 -19.610 8.040 1.00 0.00 H new ATOM 0 HG1 THR X 7 31.310 -20.846 6.549 1.00 0.00 H new ATOM 0 HG21 THR X 7 28.716 -22.014 7.774 1.00 0.00 H new ATOM 0 HG22 THR X 7 27.668 -21.027 6.728 1.00 0.00 H new ATOM 0 HG23 THR X 7 29.060 -21.890 6.032 1.00 0.00 H new ATOM 105 N SER X 8 29.551 -20.019 3.649 1.00 0.00 N ATOM 106 CA SER X 8 30.169 -20.661 2.494 1.00 0.00 C ATOM 107 C SER X 8 31.581 -20.163 2.347 1.00 0.00 C ATOM 108 O SER X 8 32.551 -20.904 2.480 1.00 0.00 O ATOM 109 CB SER X 8 29.393 -20.356 1.214 1.00 0.00 C ATOM 110 OG SER X 8 30.230 -20.608 0.093 1.00 0.00 O ATOM 0 H SER X 8 28.610 -19.657 3.494 1.00 0.00 H new ATOM 0 HA SER X 8 30.161 -21.739 2.654 1.00 0.00 H new ATOM 0 HB2 SER X 8 28.497 -20.974 1.161 1.00 0.00 H new ATOM 0 HB3 SER X 8 29.064 -19.317 1.212 1.00 0.00 H new ATOM 0 HG SER X 8 29.800 -21.263 -0.496 1.00 0.00 H new ATOM 116 N ASP X 9 31.653 -18.892 2.088 1.00 0.00 N ATOM 117 CA ASP X 9 32.907 -18.191 1.918 1.00 0.00 C ATOM 118 C ASP X 9 34.016 -18.762 2.802 1.00 0.00 C ATOM 119 O ASP X 9 35.043 -19.221 2.297 1.00 0.00 O ATOM 120 CB ASP X 9 32.673 -16.743 2.290 1.00 0.00 C ATOM 121 CG ASP X 9 33.733 -15.848 1.657 1.00 0.00 C ATOM 122 OD1 ASP X 9 34.629 -16.380 1.024 1.00 0.00 O ATOM 123 OD2 ASP X 9 33.633 -14.642 1.815 1.00 0.00 O ATOM 0 H ASP X 9 30.832 -18.295 1.986 1.00 0.00 H new ATOM 0 HA ASP X 9 33.232 -18.300 0.883 1.00 0.00 H new ATOM 0 HB2 ASP X 9 31.682 -16.432 1.959 1.00 0.00 H new ATOM 0 HB3 ASP X 9 32.696 -16.632 3.374 1.00 0.00 H new ATOM 128 N TYR X 10 33.809 -18.722 4.121 1.00 0.00 N ATOM 129 CA TYR X 10 34.809 -19.227 5.058 1.00 0.00 C ATOM 130 C TYR X 10 34.982 -20.723 4.872 1.00 0.00 C ATOM 131 O TYR X 10 36.052 -21.278 5.128 1.00 0.00 O ATOM 132 CB TYR X 10 34.389 -18.943 6.506 1.00 0.00 C ATOM 133 CG TYR X 10 33.453 -17.755 6.561 1.00 0.00 C ATOM 134 CD1 TYR X 10 33.723 -16.610 5.804 1.00 0.00 C ATOM 135 CD2 TYR X 10 32.313 -17.802 7.375 1.00 0.00 C ATOM 136 CE1 TYR X 10 32.854 -15.512 5.862 1.00 0.00 C ATOM 137 CE2 TYR X 10 31.448 -16.708 7.434 1.00 0.00 C ATOM 138 CZ TYR X 10 31.716 -15.562 6.677 1.00 0.00 C ATOM 139 OH TYR X 10 30.860 -14.480 6.736 1.00 0.00 O ATOM 0 H TYR X 10 32.966 -18.349 4.558 1.00 0.00 H new ATOM 0 HA TYR X 10 35.752 -18.719 4.857 1.00 0.00 H new ATOM 0 HB2 TYR X 10 33.898 -19.820 6.928 1.00 0.00 H new ATOM 0 HB3 TYR X 10 35.271 -18.747 7.115 1.00 0.00 H new ATOM 0 HD1 TYR X 10 34.600 -16.572 5.175 1.00 0.00 H new ATOM 0 HD2 TYR X 10 32.103 -18.687 7.958 1.00 0.00 H new ATOM 0 HE1 TYR X 10 33.062 -14.627 5.278 1.00 0.00 H new ATOM 0 HE2 TYR X 10 30.572 -16.746 8.064 1.00 0.00 H new ATOM 0 HH TYR X 10 30.121 -14.681 7.347 1.00 0.00 H new ATOM 149 N SER X 11 33.918 -21.363 4.422 1.00 0.00 N ATOM 150 CA SER X 11 33.932 -22.796 4.194 1.00 0.00 C ATOM 151 C SER X 11 34.116 -23.088 2.711 1.00 0.00 C ATOM 152 O SER X 11 33.816 -24.186 2.241 1.00 0.00 O ATOM 153 CB SER X 11 32.616 -23.391 4.680 1.00 0.00 C ATOM 154 OG SER X 11 32.881 -24.436 5.605 1.00 0.00 O ATOM 0 H SER X 11 33.030 -20.910 4.206 1.00 0.00 H new ATOM 0 HA SER X 11 34.761 -23.243 4.743 1.00 0.00 H new ATOM 0 HB2 SER X 11 32.008 -22.619 5.152 1.00 0.00 H new ATOM 0 HB3 SER X 11 32.044 -23.775 3.835 1.00 0.00 H new ATOM 0 HG SER X 11 32.035 -24.817 5.919 1.00 0.00 H new ATOM 160 N LYS X 12 34.599 -22.090 1.977 1.00 0.00 N ATOM 161 CA LYS X 12 34.806 -22.246 0.546 1.00 0.00 C ATOM 162 C LYS X 12 36.023 -21.457 0.074 1.00 0.00 C ATOM 163 O LYS X 12 37.132 -21.986 0.016 1.00 0.00 O ATOM 164 CB LYS X 12 33.568 -21.760 -0.223 1.00 0.00 C ATOM 165 CG LYS X 12 32.463 -22.823 -0.194 1.00 0.00 C ATOM 166 CD LYS X 12 32.896 -24.061 -1.001 1.00 0.00 C ATOM 167 CE LYS X 12 31.696 -24.686 -1.706 1.00 0.00 C ATOM 168 NZ LYS X 12 31.567 -24.085 -3.064 1.00 0.00 N ATOM 0 H LYS X 12 34.852 -21.174 2.347 1.00 0.00 H new ATOM 0 HA LYS X 12 34.975 -23.305 0.350 1.00 0.00 H new ATOM 0 HB2 LYS X 12 33.200 -20.833 0.217 1.00 0.00 H new ATOM 0 HB3 LYS X 12 33.839 -21.537 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS X 12 32.249 -23.108 0.836 1.00 0.00 H new ATOM 0 HG3 LYS X 12 31.542 -22.413 -0.609 1.00 0.00 H new ATOM 0 HD2 LYS X 12 33.650 -23.778 -1.736 1.00 0.00 H new ATOM 0 HD3 LYS X 12 33.357 -24.792 -0.337 1.00 0.00 H new ATOM 0 HE2 LYS X 12 31.824 -25.766 -1.782 1.00 0.00 H new ATOM 0 HE3 LYS X 12 30.788 -24.513 -1.129 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 30.678 -24.402 -3.501 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 31.564 -23.048 -2.986 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 32.369 -24.385 -3.654 1.00 0.00 H new ATOM 182 N LYS X 13 35.801 -20.198 -0.293 1.00 0.00 N ATOM 183 CA LYS X 13 36.884 -19.356 -0.794 1.00 0.00 C ATOM 184 C LYS X 13 36.502 -17.881 -0.753 1.00 0.00 C ATOM 185 O LYS X 13 36.837 -17.170 0.195 1.00 0.00 O ATOM 186 CB LYS X 13 37.225 -19.736 -2.243 1.00 0.00 C ATOM 187 CG LYS X 13 36.096 -20.593 -2.838 1.00 0.00 C ATOM 188 CD LYS X 13 36.176 -20.601 -4.365 1.00 0.00 C ATOM 189 CE LYS X 13 35.105 -21.551 -4.927 1.00 0.00 C ATOM 190 NZ LYS X 13 33.803 -20.897 -4.958 1.00 0.00 N ATOM 0 H LYS X 13 34.890 -19.741 -0.254 1.00 0.00 H new ATOM 0 HA LYS X 13 37.749 -19.517 -0.150 1.00 0.00 H new ATOM 0 HB2 LYS X 13 37.364 -18.836 -2.841 1.00 0.00 H new ATOM 0 HB3 LYS X 13 38.165 -20.286 -2.272 1.00 0.00 H new ATOM 0 HG2 LYS X 13 36.167 -21.613 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS X 13 35.129 -20.202 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS X 13 36.025 -19.594 -4.753 1.00 0.00 H new ATOM 0 HD3 LYS X 13 37.167 -20.921 -4.687 1.00 0.00 H new ATOM 0 HE2 LYS X 13 35.383 -21.867 -5.932 1.00 0.00 H new ATOM 0 HE3 LYS X 13 35.051 -22.451 -4.314 1.00 0.00 H new ATOM 0 HZ3 LYS X 13 33.093 -21.554 -5.340 1.00 0.00 H new ATOM 202 N LEU X 14 35.820 -17.427 -1.805 1.00 0.00 N ATOM 203 CA LEU X 14 35.420 -16.033 -1.904 1.00 0.00 C ATOM 204 C LEU X 14 33.934 -15.919 -2.239 1.00 0.00 C ATOM 205 O LEU X 14 33.443 -16.581 -3.149 1.00 0.00 O ATOM 206 CB LEU X 14 36.257 -15.338 -2.989 1.00 0.00 C ATOM 207 CG LEU X 14 35.777 -13.896 -3.206 1.00 0.00 C ATOM 208 CD1 LEU X 14 35.788 -13.134 -1.880 1.00 0.00 C ATOM 209 CD2 LEU X 14 36.716 -13.198 -4.191 1.00 0.00 C ATOM 0 H LEU X 14 35.536 -18.006 -2.595 1.00 0.00 H new ATOM 0 HA LEU X 14 35.591 -15.549 -0.943 1.00 0.00 H new ATOM 0 HB2 LEU X 14 37.308 -15.337 -2.699 1.00 0.00 H new ATOM 0 HB3 LEU X 14 36.185 -15.895 -3.923 1.00 0.00 H new ATOM 0 HG LEU X 14 34.762 -13.913 -3.602 1.00 0.00 H new ATOM 0 HD11 LEU X 14 35.446 -12.112 -2.045 1.00 0.00 H new ATOM 0 HD12 LEU X 14 35.125 -13.629 -1.170 1.00 0.00 H new ATOM 0 HD13 LEU X 14 36.801 -13.117 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU X 14 36.380 -12.173 -4.350 1.00 0.00 H new ATOM 0 HD22 LEU X 14 37.728 -13.190 -3.786 1.00 0.00 H new ATOM 0 HD23 LEU X 14 36.710 -13.733 -5.141 1.00 0.00 H new ATOM 221 N ASP X 15 33.224 -15.068 -1.503 1.00 0.00 N ATOM 222 CA ASP X 15 31.796 -14.875 -1.741 1.00 0.00 C ATOM 223 C ASP X 15 31.552 -13.586 -2.517 1.00 0.00 C ATOM 224 O ASP X 15 30.592 -13.480 -3.283 1.00 0.00 O ATOM 225 CB ASP X 15 31.045 -14.812 -0.412 1.00 0.00 C ATOM 226 CG ASP X 15 30.230 -16.086 -0.210 1.00 0.00 C ATOM 227 OD1 ASP X 15 30.831 -17.145 -0.137 1.00 0.00 O ATOM 228 OD2 ASP X 15 29.017 -15.982 -0.132 1.00 0.00 O ATOM 0 H ASP X 15 33.609 -14.506 -0.744 1.00 0.00 H new ATOM 0 HA ASP X 15 31.431 -15.719 -2.327 1.00 0.00 H new ATOM 0 HB2 ASP X 15 31.752 -14.689 0.409 1.00 0.00 H new ATOM 0 HB3 ASP X 15 30.386 -13.944 -0.398 1.00 0.00 H new HETATM 233 N AIB X 16 32.421 -12.603 -2.308 1.00 0.00 N HETATM 234 CA AIB X 16 32.290 -11.319 -2.985 1.00 0.00 C HETATM 235 C AIB X 16 32.245 -11.504 -4.497 1.00 0.00 C HETATM 236 O AIB X 16 31.681 -10.675 -5.210 1.00 0.00 O HETATM 237 CB1 AIB X 16 30.998 -10.631 -2.530 1.00 0.00 C HETATM 238 CB2 AIB X 16 33.476 -10.423 -2.621 1.00 0.00 C HETATM 0 H AIB X 16 33.220 -12.670 -1.678 1.00 0.00 H new HETATM 0 HB11 AIB X 16 30.900 -9.671 -3.036 1.00 0.00 H new HETATM 0 HB12 AIB X 16 30.144 -11.261 -2.778 1.00 0.00 H new HETATM 0 HB13 AIB X 16 31.031 -10.472 -1.452 1.00 0.00 H new HETATM 0 HB21 AIB X 16 33.376 -9.463 -3.128 1.00 0.00 H new HETATM 0 HB22 AIB X 16 33.494 -10.263 -1.543 1.00 0.00 H new HETATM 0 HB23 AIB X 16 34.404 -10.903 -2.932 1.00 0.00 H new ATOM 246 N ARG X 17 32.836 -12.591 -4.988 1.00 0.00 N ATOM 247 CA ARG X 17 32.833 -12.841 -6.423 1.00 0.00 C ATOM 248 C ARG X 17 31.396 -12.875 -6.928 1.00 0.00 C ATOM 249 O ARG X 17 31.086 -12.328 -7.988 1.00 0.00 O ATOM 250 CB ARG X 17 33.537 -14.162 -6.744 1.00 0.00 C ATOM 251 CG ARG X 17 32.991 -15.269 -5.848 1.00 0.00 C ATOM 252 CD ARG X 17 33.768 -16.559 -6.103 1.00 0.00 C ATOM 253 NE ARG X 17 32.847 -17.682 -6.234 1.00 0.00 N ATOM 254 CZ ARG X 17 33.167 -18.759 -6.943 1.00 0.00 C ATOM 255 NH1 ARG X 17 34.325 -18.830 -7.543 1.00 0.00 N ATOM 256 NH2 ARG X 17 32.324 -19.752 -7.036 1.00 0.00 N ATOM 0 H ARG X 17 33.312 -13.297 -4.427 1.00 0.00 H new ATOM 0 HA ARG X 17 33.375 -12.038 -6.923 1.00 0.00 H new ATOM 0 HB2 ARG X 17 33.384 -14.421 -7.792 1.00 0.00 H new ATOM 0 HB3 ARG X 17 34.612 -14.058 -6.595 1.00 0.00 H new ATOM 0 HG2 ARG X 17 33.078 -14.980 -4.801 1.00 0.00 H new ATOM 0 HG3 ARG X 17 31.931 -15.424 -6.049 1.00 0.00 H new ATOM 0 HD2 ARG X 17 34.364 -16.460 -7.010 1.00 0.00 H new ATOM 0 HD3 ARG X 17 34.463 -16.742 -5.283 1.00 0.00 H new ATOM 0 HE ARG X 17 31.939 -17.640 -5.772 1.00 0.00 H new ATOM 0 HH11 ARG X 17 34.987 -18.057 -7.468 1.00 0.00 H new ATOM 0 HH12 ARG X 17 34.568 -19.658 -8.087 1.00 0.00 H new ATOM 0 HH21 ARG X 17 31.421 -19.700 -6.565 1.00 0.00 H new ATOM 0 HH22 ARG X 17 32.569 -20.579 -7.580 1.00 0.00 H new ATOM 270 N ARG X 18 30.519 -13.502 -6.147 1.00 0.00 N ATOM 271 CA ARG X 18 29.109 -13.584 -6.502 1.00 0.00 C ATOM 272 C ARG X 18 28.243 -13.224 -5.302 1.00 0.00 C ATOM 273 O ARG X 18 28.476 -12.208 -4.647 1.00 0.00 O ATOM 274 CB ARG X 18 28.749 -14.983 -6.999 1.00 0.00 C ATOM 275 CG ARG X 18 29.032 -16.027 -5.917 1.00 0.00 C ATOM 276 CD ARG X 18 29.526 -17.313 -6.575 1.00 0.00 C ATOM 277 NE ARG X 18 28.516 -17.824 -7.496 1.00 0.00 N ATOM 278 CZ ARG X 18 28.582 -19.066 -7.966 1.00 0.00 C ATOM 279 NH1 ARG X 18 29.559 -19.851 -7.607 1.00 0.00 N ATOM 280 NH2 ARG X 18 27.667 -19.500 -8.791 1.00 0.00 N ATOM 0 H ARG X 18 30.761 -13.958 -5.268 1.00 0.00 H new ATOM 0 HA ARG X 18 28.922 -12.874 -7.307 1.00 0.00 H new ATOM 0 HB2 ARG X 18 27.696 -15.016 -7.278 1.00 0.00 H new ATOM 0 HB3 ARG X 18 29.323 -15.215 -7.896 1.00 0.00 H new ATOM 0 HG2 ARG X 18 29.780 -15.651 -5.219 1.00 0.00 H new ATOM 0 HG3 ARG X 18 28.128 -16.224 -5.340 1.00 0.00 H new ATOM 0 HD2 ARG X 18 30.456 -17.123 -7.111 1.00 0.00 H new ATOM 0 HD3 ARG X 18 29.745 -18.060 -5.812 1.00 0.00 H new ATOM 0 HE ARG X 18 27.747 -17.219 -7.784 1.00 0.00 H new ATOM 0 HH11 ARG X 18 30.275 -19.513 -6.964 1.00 0.00 H new ATOM 0 HH12 ARG X 18 29.607 -20.803 -7.969 1.00 0.00 H new ATOM 0 HH21 ARG X 18 26.903 -18.886 -9.074 1.00 0.00 H new ATOM 0 HH22 ARG X 18 27.717 -20.453 -9.152 1.00 0.00 H new ATOM 294 N ALA X 19 27.233 -14.042 -5.026 1.00 0.00 N ATOM 295 CA ALA X 19 26.341 -13.763 -3.912 1.00 0.00 C ATOM 296 C ALA X 19 25.747 -12.377 -4.099 1.00 0.00 C ATOM 297 O ALA X 19 25.105 -11.827 -3.204 1.00 0.00 O ATOM 298 CB ALA X 19 27.107 -13.826 -2.589 1.00 0.00 C ATOM 0 H ALA X 19 27.015 -14.890 -5.550 1.00 0.00 H new ATOM 0 HA ALA X 19 25.547 -14.509 -3.885 1.00 0.00 H new ATOM 0 HB1 ALA X 19 26.426 -13.615 -1.764 1.00 0.00 H new ATOM 0 HB2 ALA X 19 27.533 -14.821 -2.462 1.00 0.00 H new ATOM 0 HB3 ALA X 19 27.908 -13.087 -2.597 1.00 0.00 H new ATOM 304 N GLN X 20 25.981 -11.825 -5.284 1.00 0.00 N ATOM 305 CA GLN X 20 25.488 -10.502 -5.625 1.00 0.00 C ATOM 306 C GLN X 20 25.594 -10.318 -7.128 1.00 0.00 C ATOM 307 O GLN X 20 25.576 -9.201 -7.645 1.00 0.00 O ATOM 308 CB GLN X 20 26.318 -9.432 -4.906 1.00 0.00 C ATOM 309 CG GLN X 20 25.454 -8.739 -3.851 1.00 0.00 C ATOM 310 CD GLN X 20 26.269 -7.671 -3.130 1.00 0.00 C ATOM 311 OE1 GLN X 20 25.787 -6.558 -2.918 1.00 0.00 O ATOM 312 NE2 GLN X 20 27.484 -7.944 -2.738 1.00 0.00 N ATOM 0 H GLN X 20 26.513 -12.279 -6.027 1.00 0.00 H new ATOM 0 HA GLN X 20 24.449 -10.402 -5.312 1.00 0.00 H new ATOM 0 HB2 GLN X 20 27.189 -9.888 -4.436 1.00 0.00 H new ATOM 0 HB3 GLN X 20 26.689 -8.701 -5.624 1.00 0.00 H new ATOM 0 HG2 GLN X 20 24.582 -8.286 -4.323 1.00 0.00 H new ATOM 0 HG3 GLN X 20 25.084 -9.472 -3.134 1.00 0.00 H new ATOM 0 HE21 GLN X 20 27.882 -8.867 -2.914 1.00 0.00 H new ATOM 0 HE22 GLN X 20 28.036 -7.235 -2.255 1.00 0.00 H new ATOM 321 N ASP X 21 25.727 -11.445 -7.817 1.00 0.00 N ATOM 322 CA ASP X 21 25.864 -11.448 -9.261 1.00 0.00 C ATOM 323 C ASP X 21 25.465 -12.806 -9.824 1.00 0.00 C ATOM 324 O ASP X 21 24.753 -12.884 -10.825 1.00 0.00 O ATOM 325 CB ASP X 21 27.318 -11.161 -9.619 1.00 0.00 C ATOM 326 CG ASP X 21 27.448 -9.761 -10.209 1.00 0.00 C ATOM 327 OD1 ASP X 21 26.904 -8.840 -9.621 1.00 0.00 O ATOM 328 OD2 ASP X 21 28.089 -9.630 -11.238 1.00 0.00 O ATOM 0 H ASP X 21 25.742 -12.372 -7.392 1.00 0.00 H new ATOM 0 HA ASP X 21 25.213 -10.684 -9.687 1.00 0.00 H new ATOM 0 HB2 ASP X 21 27.943 -11.249 -8.730 1.00 0.00 H new ATOM 0 HB3 ASP X 21 27.677 -11.900 -10.335 1.00 0.00 H new ATOM 333 N PHE X 22 25.935 -13.864 -9.162 1.00 0.00 N ATOM 334 CA PHE X 22 25.642 -15.235 -9.579 1.00 0.00 C ATOM 335 C PHE X 22 25.543 -15.333 -11.100 1.00 0.00 C ATOM 336 O PHE X 22 26.532 -15.604 -11.779 1.00 0.00 O ATOM 337 CB PHE X 22 24.338 -15.730 -8.944 1.00 0.00 C ATOM 338 CG PHE X 22 23.394 -14.572 -8.716 1.00 0.00 C ATOM 339 CD1 PHE X 22 23.680 -13.610 -7.739 1.00 0.00 C ATOM 340 CD2 PHE X 22 22.226 -14.466 -9.480 1.00 0.00 C ATOM 341 CE1 PHE X 22 22.800 -12.543 -7.529 1.00 0.00 C ATOM 342 CE2 PHE X 22 21.346 -13.399 -9.272 1.00 0.00 C ATOM 343 CZ PHE X 22 21.633 -12.436 -8.297 1.00 0.00 C ATOM 0 H PHE X 22 26.523 -13.796 -8.331 1.00 0.00 H new ATOM 0 HA PHE X 22 26.463 -15.866 -9.239 1.00 0.00 H new ATOM 0 HB2 PHE X 22 23.868 -16.470 -9.592 1.00 0.00 H new ATOM 0 HB3 PHE X 22 24.552 -16.226 -7.997 1.00 0.00 H new ATOM 0 HD1 PHE X 22 24.580 -13.692 -7.148 1.00 0.00 H new ATOM 0 HD2 PHE X 22 22.004 -15.209 -10.231 1.00 0.00 H new ATOM 0 HE1 PHE X 22 23.020 -11.802 -6.775 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.446 -13.318 -9.863 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.955 -11.611 -8.137 1.00 0.00 H new ATOM 353 N VAL X 23 24.345 -15.105 -11.623 1.00 0.00 N ATOM 354 CA VAL X 23 24.127 -15.165 -13.062 1.00 0.00 C ATOM 355 C VAL X 23 24.154 -13.763 -13.668 1.00 0.00 C ATOM 356 O VAL X 23 23.325 -13.430 -14.514 1.00 0.00 O ATOM 357 CB VAL X 23 22.783 -15.834 -13.358 1.00 0.00 C ATOM 358 CG1 VAL X 23 22.654 -17.115 -12.532 1.00 0.00 C ATOM 359 CG2 VAL X 23 21.641 -14.885 -12.992 1.00 0.00 C ATOM 0 H VAL X 23 23.514 -14.878 -11.076 1.00 0.00 H new ATOM 0 HA VAL X 23 24.928 -15.753 -13.510 1.00 0.00 H new ATOM 0 HB VAL X 23 22.731 -16.074 -14.420 1.00 0.00 H new ATOM 0 HG11 VAL X 23 21.696 -17.590 -12.744 1.00 0.00 H new ATOM 0 HG12 VAL X 23 23.463 -17.798 -12.791 1.00 0.00 H new ATOM 0 HG13 VAL X 23 22.711 -16.871 -11.471 1.00 0.00 H new ATOM 0 HG21 VAL X 23 20.686 -15.366 -13.205 1.00 0.00 H new ATOM 0 HG22 VAL X 23 21.696 -14.641 -11.931 1.00 0.00 H new ATOM 0 HG23 VAL X 23 21.725 -13.971 -13.579 1.00 0.00 H new ATOM 369 N GLN X 24 25.104 -12.944 -13.220 1.00 0.00 N ATOM 370 CA GLN X 24 25.223 -11.576 -13.717 1.00 0.00 C ATOM 371 C GLN X 24 23.936 -10.813 -13.465 1.00 0.00 C ATOM 372 O GLN X 24 23.462 -10.075 -14.330 1.00 0.00 O ATOM 373 CB GLN X 24 25.541 -11.577 -15.216 1.00 0.00 C ATOM 374 CG GLN X 24 26.844 -12.340 -15.464 1.00 0.00 C ATOM 375 CD GLN X 24 26.917 -12.787 -16.919 1.00 0.00 C ATOM 376 OE1 GLN X 24 27.393 -13.886 -17.209 1.00 0.00 O ATOM 377 NE2 GLN X 24 26.474 -11.998 -17.859 1.00 0.00 N ATOM 0 H GLN X 24 25.798 -13.202 -12.518 1.00 0.00 H new ATOM 0 HA GLN X 24 26.038 -11.086 -13.185 1.00 0.00 H new ATOM 0 HB2 GLN X 24 24.725 -12.040 -15.771 1.00 0.00 H new ATOM 0 HB3 GLN X 24 25.632 -10.553 -15.579 1.00 0.00 H new ATOM 0 HG2 GLN X 24 27.698 -11.705 -15.227 1.00 0.00 H new ATOM 0 HG3 GLN X 24 26.899 -13.207 -14.805 1.00 0.00 H new ATOM 0 HE21 GLN X 24 26.080 -11.089 -17.618 1.00 0.00 H new ATOM 0 HE22 GLN X 24 26.521 -12.291 -18.835 1.00 0.00 H new ATOM 386 N TRP X 25 23.371 -10.999 -12.274 1.00 0.00 N ATOM 387 CA TRP X 25 22.129 -10.333 -11.922 1.00 0.00 C ATOM 388 C TRP X 25 21.183 -10.378 -13.119 1.00 0.00 C ATOM 389 O TRP X 25 20.827 -9.353 -13.703 1.00 0.00 O ATOM 390 CB TRP X 25 22.409 -8.888 -11.471 1.00 0.00 C ATOM 391 CG TRP X 25 21.735 -8.637 -10.155 1.00 0.00 C ATOM 392 CD1 TRP X 25 22.328 -8.081 -9.073 1.00 0.00 C ATOM 393 CD2 TRP X 25 20.359 -8.921 -9.763 1.00 0.00 C ATOM 394 NE1 TRP X 25 21.405 -8.007 -8.045 1.00 0.00 N ATOM 395 CE2 TRP X 25 20.176 -8.513 -8.422 1.00 0.00 C ATOM 396 CE3 TRP X 25 19.262 -9.488 -10.434 1.00 0.00 C ATOM 397 CZ2 TRP X 25 18.948 -8.663 -7.773 1.00 0.00 C ATOM 398 CZ3 TRP X 25 18.031 -9.643 -9.790 1.00 0.00 C ATOM 399 CH2 TRP X 25 17.870 -9.231 -8.461 1.00 0.00 C ATOM 0 H TRP X 25 23.753 -11.601 -11.545 1.00 0.00 H new ATOM 0 HA TRP X 25 21.654 -10.846 -11.086 1.00 0.00 H new ATOM 0 HB2 TRP X 25 23.483 -8.726 -11.379 1.00 0.00 H new ATOM 0 HB3 TRP X 25 22.044 -8.185 -12.219 1.00 0.00 H new ATOM 0 HD1 TRP X 25 23.354 -7.749 -9.021 1.00 0.00 H new ATOM 0 HE1 TRP X 25 21.607 -7.625 -7.121 1.00 0.00 H new ATOM 0 HE3 TRP X 25 19.371 -9.808 -11.460 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 18.832 -8.343 -6.748 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.199 -10.083 -10.320 1.00 0.00 H new ATOM 0 HH2 TRP X 25 16.916 -9.351 -7.969 1.00 0.00 H new ATOM 410 N LEU X 26 20.783 -11.592 -13.479 1.00 0.00 N ATOM 411 CA LEU X 26 19.886 -11.784 -14.605 1.00 0.00 C ATOM 412 C LEU X 26 20.298 -10.867 -15.757 1.00 0.00 C ATOM 413 O LEU X 26 19.479 -10.492 -16.596 1.00 0.00 O ATOM 414 CB LEU X 26 18.438 -11.506 -14.167 1.00 0.00 C ATOM 415 CG LEU X 26 17.691 -12.833 -13.961 1.00 0.00 C ATOM 416 CD1 LEU X 26 17.508 -13.545 -15.304 1.00 0.00 C ATOM 417 CD2 LEU X 26 18.490 -13.737 -13.011 1.00 0.00 C ATOM 0 H LEU X 26 21.065 -12.452 -13.009 1.00 0.00 H new ATOM 0 HA LEU X 26 19.947 -12.816 -14.952 1.00 0.00 H new ATOM 0 HB2 LEU X 26 18.433 -10.928 -13.243 1.00 0.00 H new ATOM 0 HB3 LEU X 26 17.929 -10.905 -14.921 1.00 0.00 H new ATOM 0 HG LEU X 26 16.713 -12.623 -13.528 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.978 -14.485 -15.148 1.00 0.00 H new ATOM 0 HD12 LEU X 26 16.932 -12.910 -15.977 1.00 0.00 H new ATOM 0 HD13 LEU X 26 18.484 -13.748 -15.744 1.00 0.00 H new ATOM 0 HD21 LEU X 26 17.956 -14.677 -12.868 1.00 0.00 H new ATOM 0 HD22 LEU X 26 19.471 -13.939 -13.440 1.00 0.00 H new ATOM 0 HD23 LEU X 26 18.610 -13.238 -12.049 1.00 0.00 H new ATOM 429 N MET X 27 21.587 -10.518 -15.788 1.00 0.00 N ATOM 430 CA MET X 27 22.112 -9.653 -16.839 1.00 0.00 C ATOM 431 C MET X 27 21.812 -8.186 -16.534 1.00 0.00 C ATOM 432 O MET X 27 20.735 -7.681 -16.853 1.00 0.00 O ATOM 433 CB MET X 27 21.507 -10.039 -18.192 1.00 0.00 C ATOM 434 CG MET X 27 22.525 -9.771 -19.302 1.00 0.00 C ATOM 435 SD MET X 27 23.721 -11.128 -19.361 1.00 0.00 S ATOM 436 CE MET X 27 23.737 -11.337 -21.159 1.00 0.00 C ATOM 0 H MET X 27 22.279 -10.820 -15.102 1.00 0.00 H new ATOM 0 HA MET X 27 23.193 -9.784 -16.881 1.00 0.00 H new ATOM 0 HB2 MET X 27 21.225 -11.092 -18.189 1.00 0.00 H new ATOM 0 HB3 MET X 27 20.597 -9.466 -18.372 1.00 0.00 H new ATOM 0 HG2 MET X 27 22.017 -9.677 -20.262 1.00 0.00 H new ATOM 0 HG3 MET X 27 23.038 -8.827 -19.120 1.00 0.00 H new ATOM 0 HE1 MET X 27 24.423 -12.141 -21.426 1.00 0.00 H new ATOM 0 HE2 MET X 27 22.734 -11.587 -21.505 1.00 0.00 H new ATOM 0 HE3 MET X 27 24.063 -10.410 -21.630 1.00 0.00 H new ATOM 446 N ASN X 28 22.775 -7.512 -15.913 1.00 0.00 N ATOM 447 CA ASN X 28 22.615 -6.102 -15.567 1.00 0.00 C ATOM 448 C ASN X 28 21.198 -5.823 -15.073 1.00 0.00 C ATOM 449 O ASN X 28 20.653 -4.744 -15.305 1.00 0.00 O ATOM 450 CB ASN X 28 22.913 -5.229 -16.786 1.00 0.00 C ATOM 451 CG ASN X 28 24.357 -5.432 -17.231 1.00 0.00 C ATOM 452 OD1 ASN X 28 24.607 -5.870 -18.353 1.00 0.00 O ATOM 453 ND2 ASN X 28 25.330 -5.139 -16.412 1.00 0.00 N ATOM 0 H ASN X 28 23.671 -7.916 -15.640 1.00 0.00 H new ATOM 0 HA ASN X 28 23.317 -5.864 -14.768 1.00 0.00 H new ATOM 0 HB2 ASN X 28 22.234 -5.482 -17.600 1.00 0.00 H new ATOM 0 HB3 ASN X 28 22.742 -4.180 -16.543 1.00 0.00 H new ATOM 0 HD21 ASN X 28 26.299 -5.273 -16.702 1.00 0.00 H new ATOM 0 HD22 ASN X 28 25.122 -4.776 -15.482 1.00 0.00 H new ATOM 460 N THR X 29 20.610 -6.800 -14.391 1.00 0.00 N ATOM 461 CA THR X 29 19.257 -6.645 -13.871 1.00 0.00 C ATOM 462 C THR X 29 19.290 -6.341 -12.376 1.00 0.00 C ATOM 463 O THR X 29 20.102 -5.524 -11.975 1.00 0.00 O ATOM 464 CB THR X 29 18.453 -7.924 -14.116 1.00 0.00 C ATOM 465 OG1 THR X 29 18.861 -8.509 -15.346 1.00 0.00 O ATOM 466 CG2 THR X 29 16.963 -7.589 -14.175 1.00 0.00 C ATOM 0 H THR X 29 21.045 -7.700 -14.187 1.00 0.00 H new ATOM 0 HA THR X 29 18.781 -5.813 -14.390 1.00 0.00 H new ATOM 0 HB THR X 29 18.631 -8.628 -13.303 1.00 0.00 H new ATOM 0 HG1 THR X 29 19.330 -7.840 -15.887 1.00 0.00 H new ATOM 0 HG21 THR X 29 16.392 -8.501 -14.350 1.00 0.00 H new ATOM 0 HG22 THR X 29 16.653 -7.142 -13.231 1.00 0.00 H new ATOM 0 HG23 THR X 29 16.780 -6.885 -14.987 1.00 0.00 H new HETATM 474 N NH2 X 30 18.502 -6.931 -11.654 1.00 0.00 N TER 475 NH2 X 30 HETATM 476 N GGL X 101 30.111 -20.290 -4.303 1.00 0.00 N HETATM 477 CA GGL X 101 30.058 -19.590 -3.025 1.00 0.00 C HETATM 478 C GGL X 101 29.540 -18.168 -3.204 1.00 0.00 C HETATM 479 O GGL X 101 28.385 -17.937 -2.889 1.00 0.00 O HETATM 480 CB GGL X 101 31.450 -19.553 -2.404 1.00 0.00 C HETATM 481 CG GGL X 101 32.510 -19.479 -3.502 1.00 0.00 C HETATM 482 CD GGL X 101 33.017 -20.865 -3.884 1.00 0.00 C HETATM 483 OE1 GGL X 101 32.502 -21.878 -3.407 1.00 0.00 O HETATM 484 OXT GGL X 101 30.312 -17.326 -3.633 1.00 0.00 O HETATM 0 HG3 GGL X 101 32.091 -18.989 -4.381 1.00 0.00 H new HETATM 0 HG2 GGL X 101 33.345 -18.866 -3.162 1.00 0.00 H new HETATM 0 HB3 GGL X 101 31.539 -18.691 -1.742 1.00 0.00 H new HETATM 0 HB2 GGL X 101 31.609 -20.442 -1.793 1.00 0.00 H new HETATM 0 HA GGL X 101 29.374 -20.126 -2.367 1.00 0.00 H new HETATM 491 N GGL X 102 29.039 -24.111 -2.682 1.00 0.00 N HETATM 492 CA GGL X 102 28.954 -22.860 -3.405 1.00 0.00 C HETATM 493 C GGL X 102 27.661 -22.134 -3.028 1.00 0.00 C HETATM 494 O GGL X 102 27.566 -21.683 -1.899 1.00 0.00 O HETATM 495 CB GGL X 102 29.002 -23.153 -4.915 1.00 0.00 C HETATM 496 CG GGL X 102 29.060 -21.875 -5.774 1.00 0.00 C HETATM 497 CD GGL X 102 28.995 -20.608 -4.936 1.00 0.00 C HETATM 498 OE1 GGL X 102 27.920 -20.048 -4.724 1.00 0.00 O HETATM 499 OXT GGL X 102 26.789 -22.043 -3.875 1.00 0.00 O HETATM 0 HG3 GGL X 102 29.981 -21.874 -6.357 1.00 0.00 H new HETATM 0 HG2 GGL X 102 28.233 -21.880 -6.484 1.00 0.00 H new HETATM 0 HB3 GGL X 102 29.874 -23.770 -5.132 1.00 0.00 H new HETATM 0 HB2 GGL X 102 28.123 -23.733 -5.195 1.00 0.00 H new HETATM 0 HA GGL X 102 29.793 -22.215 -3.144 1.00 0.00 H new HETATM 0 H2 GGL X 102 29.843 -24.724 -2.816 1.00 0.00 H new HETATM 506 C1 PLM X 103 28.152 -24.420 -1.738 1.00 0.00 C HETATM 507 O2 PLM X 103 27.958 -23.718 -0.746 1.00 0.00 O HETATM 508 C2 PLM X 103 27.362 -25.707 -1.949 1.00 0.00 C HETATM 509 C3 PLM X 103 26.948 -26.299 -0.597 1.00 0.00 C HETATM 510 C4 PLM X 103 25.703 -25.572 -0.080 1.00 0.00 C HETATM 511 C5 PLM X 103 24.446 -26.278 -0.597 1.00 0.00 C HETATM 512 C6 PLM X 103 23.233 -25.355 -0.442 1.00 0.00 C HETATM 513 C7 PLM X 103 22.061 -26.142 0.149 1.00 0.00 C HETATM 514 C8 PLM X 103 20.854 -25.212 0.313 1.00 0.00 C HETATM 515 C9 PLM X 103 19.911 -25.774 1.380 1.00 0.00 C HETATM 516 CA PLM X 103 18.746 -24.804 1.591 1.00 0.00 C HETATM 517 CB PLM X 103 19.116 -23.793 2.679 1.00 0.00 C HETATM 518 CC PLM X 103 17.966 -22.802 2.870 1.00 0.00 C HETATM 519 CD PLM X 103 18.500 -21.519 3.512 1.00 0.00 C HETATM 520 CE PLM X 103 19.305 -21.870 4.764 1.00 0.00 C HETATM 521 CF PLM X 103 19.455 -20.626 5.640 1.00 0.00 C HETATM 522 CG PLM X 103 20.630 -20.816 6.602 1.00 0.00 C HETATM 0 HG3 PLM X 103 20.446 -21.685 7.234 1.00 0.00 H new HETATM 0 HG2 PLM X 103 21.546 -20.970 6.032 1.00 0.00 H new HETATM 0 HG1 PLM X 103 20.736 -19.929 7.226 1.00 0.00 H new HETATM 0 HF2 PLM X 103 19.620 -19.747 5.017 1.00 0.00 H new HETATM 0 HF1 PLM X 103 18.537 -20.451 6.201 1.00 0.00 H new HETATM 0 HE2 PLM X 103 18.804 -22.662 5.321 1.00 0.00 H new HETATM 0 HE1 PLM X 103 20.287 -22.250 4.483 1.00 0.00 H new HETATM 0 HD2 PLM X 103 19.128 -20.979 2.803 1.00 0.00 H new HETATM 0 HD1 PLM X 103 17.673 -20.859 3.772 1.00 0.00 H new HETATM 0 HC2 PLM X 103 17.504 -22.575 1.909 1.00 0.00 H new HETATM 0 HC1 PLM X 103 17.193 -23.242 3.500 1.00 0.00 H new HETATM 0 HB2 PLM X 103 19.323 -24.311 3.616 1.00 0.00 H new HETATM 0 HB1 PLM X 103 20.026 -23.261 2.401 1.00 0.00 H new HETATM 0 HA2 PLM X 103 18.517 -24.285 0.660 1.00 0.00 H new HETATM 0 HA1 PLM X 103 17.849 -25.353 1.879 1.00 0.00 H new HETATM 0 H92 PLM X 103 19.535 -26.749 1.071 1.00 0.00 H new HETATM 0 H91 PLM X 103 20.450 -25.922 2.316 1.00 0.00 H new HETATM 0 H82 PLM X 103 21.188 -24.214 0.598 1.00 0.00 H new HETATM 0 H81 PLM X 103 20.327 -25.113 -0.636 1.00 0.00 H new HETATM 0 H72 PLM X 103 21.804 -26.977 -0.502 1.00 0.00 H new HETATM 0 H71 PLM X 103 22.342 -26.565 1.114 1.00 0.00 H new HETATM 0 H62 PLM X 103 23.483 -24.515 0.206 1.00 0.00 H new HETATM 0 H61 PLM X 103 22.954 -24.939 -1.410 1.00 0.00 H new HETATM 0 H52 PLM X 103 24.576 -26.551 -1.644 1.00 0.00 H new HETATM 0 H51 PLM X 103 24.284 -27.203 -0.044 1.00 0.00 H new HETATM 0 H42 PLM X 103 25.703 -25.559 1.010 1.00 0.00 H new HETATM 0 H41 PLM X 103 25.712 -24.534 -0.411 1.00 0.00 H new HETATM 0 H32 PLM X 103 26.743 -27.364 -0.702 1.00 0.00 H new HETATM 0 H31 PLM X 103 27.763 -26.201 0.120 1.00 0.00 H new HETATM 0 H22 PLM X 103 26.477 -25.505 -2.552 1.00 0.00 H new HETATM 0 H21 PLM X 103 27.966 -26.427 -2.500 1.00 0.00 H new