USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 hydrogens (59 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 HZ3 : 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 102 GGL HXT : X 102 GGL OXT : X 102 GGL C :(short bond) USER MOD NoAdj-H: X 102 GGL H2 : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD NoAdj-H: X 102 GGL H : X 102 GGL N : X 103 PLM C1 :(H bumps) USER MOD Set 1.1: X 7 THR OG1 : rot 100:sc= 0.0596! USER MOD Set 1.2: X 8 SER OG : rot 180:sc= 0.142 USER MOD Single : X 1 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD Single : X 1 HIS N :NH3+ 137:sc= 0.0704 (180deg=0) USER MOD Single : X 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 5 THR OG1 : rot 62:sc= 0.35 USER MOD Single : X 10 TYR OH : rot 180:sc= -0.496 USER MOD Single : X 11 SER OG : rot -48:sc= 0.0125 USER MOD Single : X 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 13 LYS NZ :NH3+ 140:sc= -1.09 (180deg=-3.72!) USER MOD Single : X 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 24 GLN : amide:sc= -9.2! C(o=-9.2!,f=-4.7!) USER MOD Single : X 27 MET CE :methyl -176:sc= 0 (180deg=-0.0236) USER MOD Single : X 28 ASN : amide:sc= -1.41 K(o=-1.4,f=-3.6!) USER MOD Single : X 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS X 1 43.101 6.900 -9.887 1.00 0.00 N ATOM 2 CA HIS X 1 42.856 8.232 -10.509 1.00 0.00 C ATOM 3 C HIS X 1 42.300 9.186 -9.457 1.00 0.00 C ATOM 4 O HIS X 1 41.631 8.763 -8.514 1.00 0.00 O ATOM 5 CB HIS X 1 41.856 8.081 -11.657 1.00 0.00 C ATOM 6 CG HIS X 1 42.601 7.842 -12.942 1.00 0.00 C ATOM 7 ND1 HIS X 1 42.587 8.754 -13.985 1.00 0.00 N ATOM 8 CD2 HIS X 1 43.389 6.800 -13.366 1.00 0.00 C ATOM 9 CE1 HIS X 1 43.343 8.249 -14.977 1.00 0.00 C ATOM 10 NE2 HIS X 1 43.855 7.059 -14.651 1.00 0.00 N ATOM 0 H1 HIS X 1 42.772 6.151 -10.529 1.00 0.00 H new ATOM 0 H2 HIS X 1 44.119 6.782 -9.710 1.00 0.00 H new ATOM 0 H3 HIS X 1 42.583 6.837 -8.987 1.00 0.00 H new ATOM 0 HA HIS X 1 43.791 8.634 -10.900 1.00 0.00 H new ATOM 0 HB2 HIS X 1 41.179 7.251 -11.457 1.00 0.00 H new ATOM 0 HB3 HIS X 1 41.244 8.979 -11.741 1.00 0.00 H new ATOM 0 HD2 HIS X 1 43.613 5.914 -12.790 1.00 0.00 H new ATOM 0 HE1 HIS X 1 43.515 8.745 -15.921 1.00 0.00 H new ATOM 0 HE2 HIS X 1 44.458 6.467 -15.222 1.00 0.00 H new HETATM 20 N AIB X 2 42.582 10.474 -9.626 1.00 0.00 N HETATM 21 CA AIB X 2 42.105 11.482 -8.686 1.00 0.00 C HETATM 22 C AIB X 2 42.236 10.976 -7.252 1.00 0.00 C HETATM 23 O AIB X 2 41.296 11.069 -6.463 1.00 0.00 O HETATM 24 CB1 AIB X 2 40.638 11.808 -8.978 1.00 0.00 C HETATM 25 CB2 AIB X 2 42.931 12.761 -8.846 1.00 0.00 C HETATM 0 H AIB X 2 43.135 10.843 -10.400 1.00 0.00 H new HETATM 0 HB11 AIB X 2 40.286 12.561 -8.274 1.00 0.00 H new HETATM 0 HB12 AIB X 2 40.546 12.190 -9.995 1.00 0.00 H new HETATM 0 HB13 AIB X 2 40.037 10.905 -8.874 1.00 0.00 H new HETATM 0 HB21 AIB X 2 42.575 13.514 -8.144 1.00 0.00 H new HETATM 0 HB22 AIB X 2 43.980 12.544 -8.644 1.00 0.00 H new HETATM 0 HB23 AIB X 2 42.827 13.136 -9.864 1.00 0.00 H new ATOM 33 N GLN X 3 43.407 10.443 -6.921 1.00 0.00 N ATOM 34 CA GLN X 3 43.646 9.928 -5.579 1.00 0.00 C ATOM 35 C GLN X 3 43.327 10.993 -4.533 1.00 0.00 C ATOM 36 O GLN X 3 43.288 10.707 -3.336 1.00 0.00 O ATOM 37 CB GLN X 3 45.107 9.493 -5.439 1.00 0.00 C ATOM 38 CG GLN X 3 45.237 8.505 -4.279 1.00 0.00 C ATOM 39 CD GLN X 3 46.560 8.726 -3.551 1.00 0.00 C ATOM 40 OE1 GLN X 3 47.628 8.554 -4.138 1.00 0.00 O ATOM 41 NE2 GLN X 3 46.551 9.097 -2.301 1.00 0.00 N ATOM 0 H GLN X 3 44.199 10.357 -7.558 1.00 0.00 H new ATOM 0 HA GLN X 3 42.995 9.069 -5.417 1.00 0.00 H new ATOM 0 HB2 GLN X 3 45.450 9.031 -6.365 1.00 0.00 H new ATOM 0 HB3 GLN X 3 45.741 10.362 -5.263 1.00 0.00 H new ATOM 0 HG2 GLN X 3 44.405 8.633 -3.586 1.00 0.00 H new ATOM 0 HG3 GLN X 3 45.185 7.483 -4.654 1.00 0.00 H new ATOM 0 HE21 GLN X 3 45.664 9.239 -1.817 1.00 0.00 H new ATOM 0 HE22 GLN X 3 47.431 9.246 -1.807 1.00 0.00 H new ATOM 50 N GLY X 4 43.102 12.219 -4.997 1.00 0.00 N ATOM 51 CA GLY X 4 42.785 13.325 -4.098 1.00 0.00 C ATOM 52 C GLY X 4 41.340 13.778 -4.275 1.00 0.00 C ATOM 53 O GLY X 4 40.822 14.555 -3.473 1.00 0.00 O ATOM 0 H GLY X 4 43.133 12.471 -5.985 1.00 0.00 H new ATOM 0 HA2 GLY X 4 42.949 13.017 -3.065 1.00 0.00 H new ATOM 0 HA3 GLY X 4 43.458 14.160 -4.292 1.00 0.00 H new ATOM 57 N THR X 5 40.695 13.288 -5.330 1.00 0.00 N ATOM 58 CA THR X 5 39.308 13.649 -5.602 1.00 0.00 C ATOM 59 C THR X 5 38.496 12.419 -5.986 1.00 0.00 C ATOM 60 O THR X 5 37.420 12.532 -6.573 1.00 0.00 O ATOM 61 CB THR X 5 39.247 14.677 -6.734 1.00 0.00 C ATOM 62 OG1 THR X 5 38.648 14.083 -7.879 1.00 0.00 O ATOM 63 CG2 THR X 5 40.661 15.141 -7.079 1.00 0.00 C ATOM 0 H THR X 5 41.107 12.645 -6.006 1.00 0.00 H new ATOM 0 HA THR X 5 38.883 14.080 -4.696 1.00 0.00 H new ATOM 0 HB THR X 5 38.653 15.534 -6.416 1.00 0.00 H new ATOM 0 HG1 THR X 5 37.732 13.809 -7.664 1.00 0.00 H new ATOM 0 HG21 THR X 5 40.617 15.873 -7.885 1.00 0.00 H new ATOM 0 HG22 THR X 5 41.119 15.596 -6.201 1.00 0.00 H new ATOM 0 HG23 THR X 5 41.257 14.286 -7.398 1.00 0.00 H new ATOM 71 N PHE X 6 39.018 11.243 -5.650 1.00 0.00 N ATOM 72 CA PHE X 6 38.333 9.995 -5.965 1.00 0.00 C ATOM 73 C PHE X 6 37.700 9.402 -4.710 1.00 0.00 C ATOM 74 O PHE X 6 36.880 8.487 -4.791 1.00 0.00 O ATOM 75 CB PHE X 6 39.320 8.991 -6.563 1.00 0.00 C ATOM 76 CG PHE X 6 38.726 7.605 -6.506 1.00 0.00 C ATOM 77 CD1 PHE X 6 37.834 7.184 -7.499 1.00 0.00 C ATOM 78 CD2 PHE X 6 39.068 6.739 -5.461 1.00 0.00 C ATOM 79 CE1 PHE X 6 37.283 5.897 -7.446 1.00 0.00 C ATOM 80 CE2 PHE X 6 38.519 5.453 -5.407 1.00 0.00 C ATOM 81 CZ PHE X 6 37.626 5.032 -6.401 1.00 0.00 C ATOM 0 H PHE X 6 39.907 11.129 -5.163 1.00 0.00 H new ATOM 0 HA PHE X 6 37.548 10.207 -6.691 1.00 0.00 H new ATOM 0 HB2 PHE X 6 39.547 9.259 -7.595 1.00 0.00 H new ATOM 0 HB3 PHE X 6 40.261 9.018 -6.013 1.00 0.00 H new ATOM 0 HD1 PHE X 6 37.570 7.851 -8.306 1.00 0.00 H new ATOM 0 HD2 PHE X 6 39.757 7.064 -4.695 1.00 0.00 H new ATOM 0 HE1 PHE X 6 36.594 5.573 -8.212 1.00 0.00 H new ATOM 0 HE2 PHE X 6 38.783 4.786 -4.600 1.00 0.00 H new ATOM 0 HZ PHE X 6 37.202 4.039 -6.361 1.00 0.00 H new ATOM 91 N THR X 7 38.085 9.930 -3.554 1.00 0.00 N ATOM 92 CA THR X 7 37.550 9.446 -2.286 1.00 0.00 C ATOM 93 C THR X 7 36.511 10.419 -1.736 1.00 0.00 C ATOM 94 O THR X 7 35.316 10.123 -1.720 1.00 0.00 O ATOM 95 CB THR X 7 38.682 9.279 -1.269 1.00 0.00 C ATOM 96 OG1 THR X 7 39.132 10.560 -0.849 1.00 0.00 O ATOM 97 CG2 THR X 7 39.838 8.515 -1.914 1.00 0.00 C ATOM 0 H THR X 7 38.761 10.689 -3.468 1.00 0.00 H new ATOM 0 HA THR X 7 37.073 8.481 -2.460 1.00 0.00 H new ATOM 0 HB THR X 7 38.318 8.722 -0.406 1.00 0.00 H new ATOM 0 HG1 THR X 7 38.733 10.778 0.019 1.00 0.00 H new ATOM 0 HG21 THR X 7 40.644 8.396 -1.190 1.00 0.00 H new ATOM 0 HG22 THR X 7 39.491 7.533 -2.235 1.00 0.00 H new ATOM 0 HG23 THR X 7 40.205 9.071 -2.777 1.00 0.00 H new ATOM 105 N SER X 8 36.975 11.582 -1.289 1.00 0.00 N ATOM 106 CA SER X 8 36.078 12.593 -0.742 1.00 0.00 C ATOM 107 C SER X 8 34.909 12.840 -1.691 1.00 0.00 C ATOM 108 O SER X 8 33.746 12.700 -1.309 1.00 0.00 O ATOM 109 CB SER X 8 36.839 13.899 -0.515 1.00 0.00 C ATOM 110 OG SER X 8 38.230 13.667 -0.687 1.00 0.00 O ATOM 0 H SER X 8 37.960 11.846 -1.295 1.00 0.00 H new ATOM 0 HA SER X 8 35.689 12.231 0.210 1.00 0.00 H new ATOM 0 HB2 SER X 8 36.496 14.660 -1.216 1.00 0.00 H new ATOM 0 HB3 SER X 8 36.643 14.278 0.488 1.00 0.00 H new ATOM 0 HG SER X 8 38.721 14.503 -0.544 1.00 0.00 H new ATOM 116 N ASP X 9 35.225 13.210 -2.927 1.00 0.00 N ATOM 117 CA ASP X 9 34.192 13.475 -3.922 1.00 0.00 C ATOM 118 C ASP X 9 33.553 12.172 -4.391 1.00 0.00 C ATOM 119 O ASP X 9 33.230 12.017 -5.570 1.00 0.00 O ATOM 120 CB ASP X 9 34.797 14.210 -5.120 1.00 0.00 C ATOM 121 CG ASP X 9 35.295 15.586 -4.689 1.00 0.00 C ATOM 122 OD1 ASP X 9 35.010 15.973 -3.568 1.00 0.00 O ATOM 123 OD2 ASP X 9 35.954 16.231 -5.487 1.00 0.00 O ATOM 0 H ASP X 9 36.180 13.333 -3.262 1.00 0.00 H new ATOM 0 HA ASP X 9 33.424 14.098 -3.464 1.00 0.00 H new ATOM 0 HB2 ASP X 9 35.621 13.629 -5.535 1.00 0.00 H new ATOM 0 HB3 ASP X 9 34.051 14.314 -5.908 1.00 0.00 H new ATOM 128 N TYR X 10 33.374 11.240 -3.463 1.00 0.00 N ATOM 129 CA TYR X 10 32.772 9.953 -3.792 1.00 0.00 C ATOM 130 C TYR X 10 32.005 9.398 -2.596 1.00 0.00 C ATOM 131 O TYR X 10 31.847 8.186 -2.458 1.00 0.00 O ATOM 132 CB TYR X 10 33.858 8.961 -4.212 1.00 0.00 C ATOM 133 CG TYR X 10 33.445 8.270 -5.491 1.00 0.00 C ATOM 134 CD1 TYR X 10 32.187 7.660 -5.581 1.00 0.00 C ATOM 135 CD2 TYR X 10 34.317 8.238 -6.585 1.00 0.00 C ATOM 136 CE1 TYR X 10 31.803 7.020 -6.764 1.00 0.00 C ATOM 137 CE2 TYR X 10 33.933 7.596 -7.768 1.00 0.00 C ATOM 138 CZ TYR X 10 32.676 6.987 -7.858 1.00 0.00 C ATOM 139 OH TYR X 10 32.299 6.355 -9.025 1.00 0.00 O ATOM 0 H TYR X 10 33.635 11.349 -2.483 1.00 0.00 H new ATOM 0 HA TYR X 10 32.076 10.099 -4.618 1.00 0.00 H new ATOM 0 HB2 TYR X 10 34.804 9.482 -4.357 1.00 0.00 H new ATOM 0 HB3 TYR X 10 34.017 8.225 -3.424 1.00 0.00 H new ATOM 0 HD1 TYR X 10 31.514 7.684 -4.737 1.00 0.00 H new ATOM 0 HD2 TYR X 10 35.287 8.709 -6.516 1.00 0.00 H new ATOM 0 HE1 TYR X 10 30.833 6.551 -6.834 1.00 0.00 H new ATOM 0 HE2 TYR X 10 34.607 7.571 -8.612 1.00 0.00 H new ATOM 0 HH TYR X 10 33.021 6.426 -9.684 1.00 0.00 H new ATOM 149 N SER X 11 31.535 10.298 -1.736 1.00 0.00 N ATOM 150 CA SER X 11 30.783 9.898 -0.550 1.00 0.00 C ATOM 151 C SER X 11 29.375 10.481 -0.590 1.00 0.00 C ATOM 152 O SER X 11 28.639 10.419 0.395 1.00 0.00 O ATOM 153 CB SER X 11 31.501 10.383 0.710 1.00 0.00 C ATOM 154 OG SER X 11 31.162 9.534 1.799 1.00 0.00 O ATOM 0 H SER X 11 31.661 11.305 -1.837 1.00 0.00 H new ATOM 0 HA SER X 11 30.715 8.810 -0.534 1.00 0.00 H new ATOM 0 HB2 SER X 11 32.580 10.379 0.552 1.00 0.00 H new ATOM 0 HB3 SER X 11 31.215 11.411 0.933 1.00 0.00 H new ATOM 0 HG SER X 11 30.191 9.407 1.825 1.00 0.00 H new ATOM 160 N LYS X 12 29.009 11.048 -1.737 1.00 0.00 N ATOM 161 CA LYS X 12 27.687 11.644 -1.904 1.00 0.00 C ATOM 162 C LYS X 12 27.020 11.118 -3.171 1.00 0.00 C ATOM 163 O LYS X 12 26.235 11.822 -3.807 1.00 0.00 O ATOM 164 CB LYS X 12 27.807 13.167 -1.984 1.00 0.00 C ATOM 165 CG LYS X 12 28.226 13.721 -0.621 1.00 0.00 C ATOM 166 CD LYS X 12 26.981 14.029 0.212 1.00 0.00 C ATOM 167 CE LYS X 12 27.331 13.952 1.700 1.00 0.00 C ATOM 168 NZ LYS X 12 26.164 14.407 2.507 1.00 0.00 N ATOM 0 H LYS X 12 29.607 11.107 -2.561 1.00 0.00 H new ATOM 0 HA LYS X 12 27.075 11.373 -1.044 1.00 0.00 H new ATOM 0 HB2 LYS X 12 28.540 13.445 -2.742 1.00 0.00 H new ATOM 0 HB3 LYS X 12 26.854 13.602 -2.287 1.00 0.00 H new ATOM 0 HG2 LYS X 12 28.854 12.998 -0.101 1.00 0.00 H new ATOM 0 HG3 LYS X 12 28.821 14.625 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS X 12 26.603 15.022 -0.033 1.00 0.00 H new ATOM 0 HD3 LYS X 12 26.188 13.319 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS X 12 27.597 12.930 1.970 1.00 0.00 H new ATOM 0 HE3 LYS X 12 28.200 14.575 1.913 1.00 0.00 H new ATOM 0 HZ1 LYS X 12 26.400 14.355 3.519 1.00 0.00 H new ATOM 0 HZ2 LYS X 12 25.930 15.389 2.256 1.00 0.00 H new ATOM 0 HZ3 LYS X 12 25.346 13.795 2.311 1.00 0.00 H new ATOM 182 N LYS X 13 27.338 9.876 -3.530 1.00 0.00 N ATOM 183 CA LYS X 13 26.763 9.264 -4.723 1.00 0.00 C ATOM 184 C LYS X 13 26.265 7.856 -4.414 1.00 0.00 C ATOM 185 O LYS X 13 25.060 7.629 -4.292 1.00 0.00 O ATOM 186 CB LYS X 13 27.810 9.209 -5.839 1.00 0.00 C ATOM 187 CG LYS X 13 27.114 8.984 -7.184 1.00 0.00 C ATOM 188 CD LYS X 13 27.965 8.059 -8.055 1.00 0.00 C ATOM 189 CE LYS X 13 27.584 8.248 -9.525 1.00 0.00 C ATOM 190 NZ LYS X 13 28.418 9.280 -10.131 1.00 0.00 N ATOM 0 H LYS X 13 27.986 9.279 -3.016 1.00 0.00 H new ATOM 0 HA LYS X 13 25.919 9.870 -5.051 1.00 0.00 H new ATOM 0 HB2 LYS X 13 28.380 10.138 -5.864 1.00 0.00 H new ATOM 0 HB3 LYS X 13 28.520 8.405 -5.646 1.00 0.00 H new ATOM 0 HG2 LYS X 13 26.129 8.546 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS X 13 26.962 9.937 -7.690 1.00 0.00 H new ATOM 0 HD2 LYS X 13 29.023 8.279 -7.911 1.00 0.00 H new ATOM 0 HD3 LYS X 13 27.812 7.021 -7.759 1.00 0.00 H new ATOM 0 HE2 LYS X 13 27.706 7.308 -10.064 1.00 0.00 H new ATOM 0 HE3 LYS X 13 26.533 8.526 -9.603 1.00 0.00 H new ATOM 0 HZ2 LYS X 13 28.682 8.992 -11.095 1.00 0.00 H new ATOM 202 N LEU X 14 27.194 6.912 -4.287 1.00 0.00 N ATOM 203 CA LEU X 14 26.821 5.535 -3.989 1.00 0.00 C ATOM 204 C LEU X 14 25.767 5.504 -2.891 1.00 0.00 C ATOM 205 O LEU X 14 24.796 4.752 -2.969 1.00 0.00 O ATOM 206 CB LEU X 14 28.038 4.714 -3.557 1.00 0.00 C ATOM 207 CG LEU X 14 29.317 5.503 -3.824 1.00 0.00 C ATOM 208 CD1 LEU X 14 29.410 6.667 -2.839 1.00 0.00 C ATOM 209 CD2 LEU X 14 30.521 4.580 -3.641 1.00 0.00 C ATOM 0 H LEU X 14 28.197 7.073 -4.384 1.00 0.00 H new ATOM 0 HA LEU X 14 26.413 5.094 -4.898 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.965 4.470 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.062 3.770 -4.101 1.00 0.00 H new ATOM 0 HG LEU X 14 29.305 5.892 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU X 14 30.323 7.232 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU X 14 28.547 7.320 -2.965 1.00 0.00 H new ATOM 0 HD13 LEU X 14 29.427 6.281 -1.820 1.00 0.00 H new ATOM 0 HD21 LEU X 14 31.439 5.137 -3.830 1.00 0.00 H new ATOM 0 HD22 LEU X 14 30.533 4.196 -2.621 1.00 0.00 H new ATOM 0 HD23 LEU X 14 30.451 3.748 -4.341 1.00 0.00 H new ATOM 221 N ASP X 15 25.958 6.337 -1.871 1.00 0.00 N ATOM 222 CA ASP X 15 25.008 6.406 -0.769 1.00 0.00 C ATOM 223 C ASP X 15 23.770 7.177 -1.210 1.00 0.00 C ATOM 224 O ASP X 15 23.276 8.050 -0.497 1.00 0.00 O ATOM 225 CB ASP X 15 25.648 7.098 0.437 1.00 0.00 C ATOM 226 CG ASP X 15 24.939 6.670 1.718 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.971 7.317 2.080 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.375 5.701 2.317 1.00 0.00 O ATOM 0 H ASP X 15 26.755 6.968 -1.786 1.00 0.00 H new ATOM 0 HA ASP X 15 24.722 5.394 -0.482 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.706 6.843 0.494 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.587 8.180 0.321 1.00 0.00 H new HETATM 233 N AIB X 16 23.288 6.841 -2.402 1.00 0.00 N HETATM 234 CA AIB X 16 22.113 7.485 -2.976 1.00 0.00 C HETATM 235 C AIB X 16 21.883 6.931 -4.374 1.00 0.00 C HETATM 236 O AIB X 16 20.773 6.969 -4.901 1.00 0.00 O HETATM 237 CB1 AIB X 16 20.882 7.197 -2.112 1.00 0.00 C HETATM 238 CB2 AIB X 16 22.331 8.998 -3.054 1.00 0.00 C HETATM 0 H AIB X 16 23.698 6.119 -2.994 1.00 0.00 H new HETATM 0 HB11 AIB X 16 20.009 7.682 -2.549 1.00 0.00 H new HETATM 0 HB12 AIB X 16 20.714 6.121 -2.066 1.00 0.00 H new HETATM 0 HB13 AIB X 16 21.046 7.582 -1.106 1.00 0.00 H new HETATM 0 HB21 AIB X 16 21.448 9.471 -3.484 1.00 0.00 H new HETATM 0 HB22 AIB X 16 22.503 9.393 -2.053 1.00 0.00 H new HETATM 0 HB23 AIB X 16 23.197 9.209 -3.681 1.00 0.00 H new ATOM 246 N ARG X 17 22.951 6.394 -4.955 1.00 0.00 N ATOM 247 CA ARG X 17 22.884 5.801 -6.282 1.00 0.00 C ATOM 248 C ARG X 17 23.078 4.298 -6.163 1.00 0.00 C ATOM 249 O ARG X 17 22.753 3.538 -7.076 1.00 0.00 O ATOM 250 CB ARG X 17 23.970 6.396 -7.176 1.00 0.00 C ATOM 251 CG ARG X 17 23.591 6.197 -8.645 1.00 0.00 C ATOM 252 CD ARG X 17 22.896 7.455 -9.167 1.00 0.00 C ATOM 253 NE ARG X 17 22.145 7.153 -10.379 1.00 0.00 N ATOM 254 CZ ARG X 17 21.403 8.079 -10.977 1.00 0.00 C ATOM 255 NH1 ARG X 17 21.337 9.285 -10.479 1.00 0.00 N ATOM 256 NH2 ARG X 17 20.739 7.785 -12.061 1.00 0.00 N ATOM 0 H ARG X 17 23.875 6.358 -4.525 1.00 0.00 H new ATOM 0 HA ARG X 17 21.912 6.012 -6.727 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.090 7.458 -6.962 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.928 5.918 -6.969 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.482 5.989 -9.237 1.00 0.00 H new ATOM 0 HG3 ARG X 17 22.932 5.335 -8.748 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.225 7.851 -8.405 1.00 0.00 H new ATOM 0 HD3 ARG X 17 23.636 8.228 -9.373 1.00 0.00 H new ATOM 0 HE ARG X 17 22.190 6.214 -10.775 1.00 0.00 H new ATOM 0 HH11 ARG X 17 21.855 9.516 -9.631 1.00 0.00 H new ATOM 0 HH12 ARG X 17 20.767 9.996 -10.938 1.00 0.00 H new ATOM 0 HH21 ARG X 17 20.789 6.844 -12.450 1.00 0.00 H new ATOM 0 HH22 ARG X 17 20.170 8.497 -12.519 1.00 0.00 H new ATOM 270 N ARG X 18 23.587 3.883 -5.008 1.00 0.00 N ATOM 271 CA ARG X 18 23.804 2.473 -4.727 1.00 0.00 C ATOM 272 C ARG X 18 22.966 2.113 -3.520 1.00 0.00 C ATOM 273 O ARG X 18 23.051 1.012 -2.975 1.00 0.00 O ATOM 274 CB ARG X 18 25.281 2.214 -4.430 1.00 0.00 C ATOM 275 CG ARG X 18 25.592 0.736 -4.661 1.00 0.00 C ATOM 276 CD ARG X 18 27.070 0.471 -4.370 1.00 0.00 C ATOM 277 NE ARG X 18 27.358 -0.954 -4.490 1.00 0.00 N ATOM 278 CZ ARG X 18 27.510 -1.525 -5.681 1.00 0.00 C ATOM 279 NH1 ARG X 18 27.413 -0.808 -6.766 1.00 0.00 N ATOM 280 NH2 ARG X 18 27.755 -2.804 -5.764 1.00 0.00 N ATOM 0 H ARG X 18 23.857 4.509 -4.249 1.00 0.00 H new ATOM 0 HA ARG X 18 23.521 1.867 -5.588 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.907 2.834 -5.072 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.510 2.489 -3.400 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.967 0.118 -4.016 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.359 0.461 -5.690 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.692 1.035 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG X 18 27.319 0.817 -3.367 1.00 0.00 H new ATOM 0 HE ARG X 18 27.444 -1.521 -3.647 1.00 0.00 H new ATOM 0 HH11 ARG X 18 27.220 0.192 -6.701 1.00 0.00 H new ATOM 0 HH12 ARG X 18 27.530 -1.247 -7.679 1.00 0.00 H new ATOM 0 HH21 ARG X 18 27.830 -3.365 -4.915 1.00 0.00 H new ATOM 0 HH22 ARG X 18 27.872 -3.243 -6.677 1.00 0.00 H new ATOM 294 N ALA X 19 22.168 3.086 -3.108 1.00 0.00 N ATOM 295 CA ALA X 19 21.302 2.941 -1.957 1.00 0.00 C ATOM 296 C ALA X 19 19.851 3.173 -2.350 1.00 0.00 C ATOM 297 O ALA X 19 18.954 2.461 -1.901 1.00 0.00 O ATOM 298 CB ALA X 19 21.718 3.964 -0.905 1.00 0.00 C ATOM 0 H ALA X 19 22.105 3.996 -3.564 1.00 0.00 H new ATOM 0 HA ALA X 19 21.393 1.930 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.075 3.868 -0.030 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.754 3.787 -0.615 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.623 4.969 -1.317 1.00 0.00 H new ATOM 304 N GLN X 20 19.626 4.175 -3.197 1.00 0.00 N ATOM 305 CA GLN X 20 18.275 4.488 -3.642 1.00 0.00 C ATOM 306 C GLN X 20 17.722 3.351 -4.495 1.00 0.00 C ATOM 307 O GLN X 20 16.796 2.649 -4.087 1.00 0.00 O ATOM 308 CB GLN X 20 18.273 5.786 -4.451 1.00 0.00 C ATOM 309 CG GLN X 20 16.837 6.156 -4.825 1.00 0.00 C ATOM 310 CD GLN X 20 16.674 6.147 -6.341 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.209 7.016 -7.029 1.00 0.00 O ATOM 312 NE2 GLN X 20 15.959 5.213 -6.905 1.00 0.00 N ATOM 0 H GLN X 20 20.354 4.776 -3.584 1.00 0.00 H new ATOM 0 HA GLN X 20 17.642 4.613 -2.763 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.726 6.589 -3.870 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.875 5.666 -5.352 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.141 5.450 -4.372 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.592 7.142 -4.431 1.00 0.00 H new ATOM 0 HE21 GLN X 20 15.517 4.494 -6.333 1.00 0.00 H new ATOM 0 HE22 GLN X 20 15.842 5.202 -7.918 1.00 0.00 H new ATOM 321 N ASP X 21 18.300 3.170 -5.678 1.00 0.00 N ATOM 322 CA ASP X 21 17.858 2.108 -6.573 1.00 0.00 C ATOM 323 C ASP X 21 17.769 0.788 -5.816 1.00 0.00 C ATOM 324 O ASP X 21 16.920 -0.054 -6.112 1.00 0.00 O ATOM 325 CB ASP X 21 18.838 1.969 -7.739 1.00 0.00 C ATOM 326 CG ASP X 21 18.077 1.981 -9.061 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.461 0.977 -9.377 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.122 2.995 -9.738 1.00 0.00 O ATOM 0 H ASP X 21 19.067 3.739 -6.036 1.00 0.00 H new ATOM 0 HA ASP X 21 16.872 2.362 -6.961 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.560 2.785 -7.718 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.402 1.041 -7.643 1.00 0.00 H new ATOM 333 N PHE X 22 18.652 0.617 -4.838 1.00 0.00 N ATOM 334 CA PHE X 22 18.674 -0.599 -4.039 1.00 0.00 C ATOM 335 C PHE X 22 17.541 -0.596 -3.015 1.00 0.00 C ATOM 336 O PHE X 22 16.563 -1.328 -3.158 1.00 0.00 O ATOM 337 CB PHE X 22 20.013 -0.718 -3.316 1.00 0.00 C ATOM 338 CG PHE X 22 20.215 -2.153 -2.920 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.406 -3.119 -3.910 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.198 -2.521 -1.571 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.582 -4.455 -3.554 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.370 -3.861 -1.214 1.00 0.00 C ATOM 343 CZ PHE X 22 20.564 -4.831 -2.206 1.00 0.00 C ATOM 0 H PHE X 22 19.360 1.305 -4.581 1.00 0.00 H new ATOM 0 HA PHE X 22 18.539 -1.450 -4.706 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.824 -0.386 -3.964 1.00 0.00 H new ATOM 0 HB3 PHE X 22 20.026 -0.076 -2.435 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.417 -2.831 -4.951 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.052 -1.772 -0.807 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.733 -5.202 -4.320 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.353 -4.149 -0.173 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.699 -5.867 -1.931 1.00 0.00 H new ATOM 353 N VAL X 23 17.678 0.230 -1.984 1.00 0.00 N ATOM 354 CA VAL X 23 16.658 0.313 -0.944 1.00 0.00 C ATOM 355 C VAL X 23 15.286 0.621 -1.541 1.00 0.00 C ATOM 356 O VAL X 23 14.293 0.709 -0.820 1.00 0.00 O ATOM 357 CB VAL X 23 17.030 1.398 0.069 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.938 1.495 1.135 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.360 1.039 0.733 1.00 0.00 C ATOM 0 H VAL X 23 18.478 0.847 -1.846 1.00 0.00 H new ATOM 0 HA VAL X 23 16.608 -0.654 -0.444 1.00 0.00 H new ATOM 0 HB VAL X 23 17.125 2.356 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.202 2.268 1.857 1.00 0.00 H new ATOM 0 HG12 VAL X 23 14.989 1.749 0.662 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.843 0.537 1.647 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.626 1.811 1.455 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.264 0.081 1.245 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.139 0.968 -0.027 1.00 0.00 H new ATOM 369 N GLN X 24 15.237 0.788 -2.859 1.00 0.00 N ATOM 370 CA GLN X 24 13.987 1.090 -3.536 1.00 0.00 C ATOM 371 C GLN X 24 13.199 -0.189 -3.803 1.00 0.00 C ATOM 372 O GLN X 24 11.970 -0.169 -3.855 1.00 0.00 O ATOM 373 CB GLN X 24 14.284 1.826 -4.850 1.00 0.00 C ATOM 374 CG GLN X 24 13.121 1.668 -5.834 1.00 0.00 C ATOM 375 CD GLN X 24 13.262 0.365 -6.622 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.533 0.144 -7.588 1.00 0.00 O ATOM 377 NE2 GLN X 24 14.159 -0.515 -6.264 1.00 0.00 N ATOM 0 H GLN X 24 16.047 0.719 -3.475 1.00 0.00 H new ATOM 0 HA GLN X 24 13.380 1.731 -2.897 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.456 2.883 -4.649 1.00 0.00 H new ATOM 0 HB3 GLN X 24 15.199 1.433 -5.294 1.00 0.00 H new ATOM 0 HG2 GLN X 24 12.175 1.672 -5.292 1.00 0.00 H new ATOM 0 HG3 GLN X 24 13.099 2.515 -6.520 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.763 -0.331 -5.463 1.00 0.00 H new ATOM 0 HE22 GLN X 24 14.255 -1.386 -6.786 1.00 0.00 H new ATOM 386 N TRP X 25 13.905 -1.305 -3.953 1.00 0.00 N ATOM 387 CA TRP X 25 13.237 -2.572 -4.192 1.00 0.00 C ATOM 388 C TRP X 25 13.166 -3.349 -2.895 1.00 0.00 C ATOM 389 O TRP X 25 12.189 -4.045 -2.622 1.00 0.00 O ATOM 390 CB TRP X 25 14.000 -3.406 -5.199 1.00 0.00 C ATOM 391 CG TRP X 25 14.127 -4.767 -4.627 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.260 -5.773 -4.828 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.140 -5.265 -3.726 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.701 -6.887 -4.124 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.866 -6.614 -3.426 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.269 -4.674 -3.162 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.701 -7.352 -2.580 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.107 -5.397 -2.319 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.829 -6.739 -2.025 1.00 0.00 C ATOM 0 H TRP X 25 14.923 -1.355 -3.914 1.00 0.00 H new ATOM 0 HA TRP X 25 12.240 -2.364 -4.579 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.473 -3.436 -6.153 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.983 -2.975 -5.391 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.368 -5.724 -5.436 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.227 -7.790 -4.122 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.496 -3.641 -3.382 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.477 -8.385 -2.358 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.976 -4.922 -1.889 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.483 -7.298 -1.372 1.00 0.00 H new ATOM 410 N LEU X 26 14.222 -3.232 -2.101 1.00 0.00 N ATOM 411 CA LEU X 26 14.277 -3.935 -0.840 1.00 0.00 C ATOM 412 C LEU X 26 13.008 -3.660 -0.037 1.00 0.00 C ATOM 413 O LEU X 26 12.508 -4.534 0.673 1.00 0.00 O ATOM 414 CB LEU X 26 15.503 -3.496 -0.032 1.00 0.00 C ATOM 415 CG LEU X 26 15.675 -4.396 1.208 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.358 -5.720 0.832 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.536 -3.664 2.240 1.00 0.00 C ATOM 0 H LEU X 26 15.041 -2.661 -2.310 1.00 0.00 H new ATOM 0 HA LEU X 26 14.355 -5.003 -1.042 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.396 -3.549 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.391 -2.457 0.277 1.00 0.00 H new ATOM 0 HG LEU X 26 14.690 -4.616 1.620 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.469 -6.338 1.723 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.750 -6.248 0.097 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.341 -5.515 0.409 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.663 -4.294 3.121 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.512 -3.443 1.808 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.047 -2.733 2.527 1.00 0.00 H new ATOM 429 N MET X 27 12.499 -2.434 -0.147 1.00 0.00 N ATOM 430 CA MET X 27 11.295 -2.050 0.581 1.00 0.00 C ATOM 431 C MET X 27 10.056 -2.201 -0.297 1.00 0.00 C ATOM 432 O MET X 27 8.965 -1.763 0.072 1.00 0.00 O ATOM 433 CB MET X 27 11.414 -0.599 1.052 1.00 0.00 C ATOM 434 CG MET X 27 11.355 0.337 -0.157 1.00 0.00 C ATOM 435 SD MET X 27 9.695 1.045 -0.290 1.00 0.00 S ATOM 436 CE MET X 27 9.922 1.859 -1.889 1.00 0.00 C ATOM 0 H MET X 27 12.898 -1.697 -0.728 1.00 0.00 H new ATOM 0 HA MET X 27 11.192 -2.709 1.443 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.608 -0.364 1.747 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.351 -0.456 1.591 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.094 1.132 -0.052 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.603 -0.210 -1.067 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.026 2.428 -2.138 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.777 2.533 -1.836 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.100 1.107 -2.658 1.00 0.00 H new ATOM 446 N ASN X 28 10.228 -2.825 -1.456 1.00 0.00 N ATOM 447 CA ASN X 28 9.114 -3.028 -2.376 1.00 0.00 C ATOM 448 C ASN X 28 8.571 -4.449 -2.250 1.00 0.00 C ATOM 449 O ASN X 28 7.690 -4.854 -3.008 1.00 0.00 O ATOM 450 CB ASN X 28 9.569 -2.780 -3.814 1.00 0.00 C ATOM 451 CG ASN X 28 8.363 -2.772 -4.748 1.00 0.00 C ATOM 452 OD1 ASN X 28 7.222 -2.845 -4.292 1.00 0.00 O ATOM 453 ND2 ASN X 28 8.548 -2.687 -6.036 1.00 0.00 N ATOM 0 H ASN X 28 11.121 -3.197 -1.780 1.00 0.00 H new ATOM 0 HA ASN X 28 8.323 -2.322 -2.121 1.00 0.00 H new ATOM 0 HB2 ASN X 28 10.096 -1.828 -3.879 1.00 0.00 H new ATOM 0 HB3 ASN X 28 10.272 -3.555 -4.121 1.00 0.00 H new ATOM 0 HD21 ASN X 28 7.747 -2.681 -6.667 1.00 0.00 H new ATOM 0 HD22 ASN X 28 9.494 -2.627 -6.412 1.00 0.00 H new ATOM 460 N THR X 29 9.102 -5.197 -1.290 1.00 0.00 N ATOM 461 CA THR X 29 8.663 -6.571 -1.075 1.00 0.00 C ATOM 462 C THR X 29 8.511 -6.858 0.416 1.00 0.00 C ATOM 463 O THR X 29 8.620 -5.951 1.241 1.00 0.00 O ATOM 464 CB THR X 29 9.675 -7.545 -1.682 1.00 0.00 C ATOM 465 OG1 THR X 29 10.992 -7.093 -1.401 1.00 0.00 O ATOM 466 CG2 THR X 29 9.471 -7.616 -3.197 1.00 0.00 C ATOM 0 H THR X 29 9.832 -4.879 -0.652 1.00 0.00 H new ATOM 0 HA THR X 29 7.696 -6.703 -1.560 1.00 0.00 H new ATOM 0 HB THR X 29 9.531 -8.536 -1.251 1.00 0.00 H new ATOM 0 HG1 THR X 29 11.641 -7.717 -1.788 1.00 0.00 H new ATOM 0 HG21 THR X 29 10.192 -8.310 -3.629 1.00 0.00 H new ATOM 0 HG22 THR X 29 8.460 -7.962 -3.412 1.00 0.00 H new ATOM 0 HG23 THR X 29 9.615 -6.626 -3.630 1.00 0.00 H new HETATM 474 N NH2 X 30 8.265 -8.076 0.813 1.00 0.00 N TER 477 NH2 X 30 HETATM 478 N GGL X 101 31.410 12.827 -8.300 1.00 0.00 N HETATM 479 CA GGL X 101 31.468 11.383 -8.499 1.00 0.00 C HETATM 480 C GGL X 101 32.916 10.914 -8.595 1.00 0.00 C HETATM 481 O GGL X 101 33.470 10.986 -9.679 1.00 0.00 O HETATM 482 CB GGL X 101 30.720 11.001 -9.777 1.00 0.00 C HETATM 483 CG GGL X 101 30.830 9.493 -10.004 1.00 0.00 C HETATM 484 CD GGL X 101 29.578 8.977 -10.705 1.00 0.00 C HETATM 485 OE1 GGL X 101 29.656 8.411 -11.796 1.00 0.00 O HETATM 486 OXT GGL X 101 33.456 10.511 -7.578 1.00 0.00 O HETATM 0 HG3 GGL X 101 31.711 9.271 -10.606 1.00 0.00 H new HETATM 0 HG2 GGL X 101 30.959 8.982 -9.050 1.00 0.00 H new HETATM 0 HB3 GGL X 101 29.672 11.292 -9.698 1.00 0.00 H new HETATM 0 HB2 GGL X 101 31.137 11.539 -10.629 1.00 0.00 H new HETATM 0 HA GGL X 101 30.996 10.898 -7.644 1.00 0.00 H new HETATM 0 H GGL X 101 32.272 13.369 -8.245 1.00 0.00 H new HETATM 493 N GGL X 102 29.502 13.683 -10.980 1.00 0.00 N HETATM 494 CA GGL X 102 30.673 14.476 -11.340 1.00 0.00 C HETATM 495 C GGL X 102 31.677 13.629 -12.114 1.00 0.00 C HETATM 496 O GGL X 102 31.262 12.642 -12.698 1.00 0.00 O HETATM 497 CB GGL X 102 31.339 15.035 -10.081 1.00 0.00 C HETATM 498 CG GGL X 102 30.376 14.939 -8.894 1.00 0.00 C HETATM 499 CD GGL X 102 30.266 13.492 -8.426 1.00 0.00 C HETATM 500 OE1 GGL X 102 29.172 13.000 -8.150 1.00 0.00 O HETATM 501 OXT GGL X 102 32.833 14.012 -12.161 1.00 0.00 O HETATM 0 HG3 GGL X 102 30.729 15.568 -8.077 1.00 0.00 H new HETATM 0 HG2 GGL X 102 29.393 15.312 -9.182 1.00 0.00 H new HETATM 0 HB3 GGL X 102 32.252 14.480 -9.865 1.00 0.00 H new HETATM 0 HB2 GGL X 102 31.628 16.073 -10.243 1.00 0.00 H new HETATM 0 HA GGL X 102 30.345 15.301 -11.972 1.00 0.00 H new HETATM 508 C1 PLM X 103 28.331 13.876 -11.578 1.00 0.00 C HETATM 509 O2 PLM X 103 27.942 14.982 -11.951 1.00 0.00 O HETATM 510 C2 PLM X 103 27.458 12.639 -11.759 1.00 0.00 C HETATM 511 C3 PLM X 103 28.155 11.636 -12.681 1.00 0.00 C HETATM 512 C4 PLM X 103 27.227 10.447 -12.936 1.00 0.00 C HETATM 513 C5 PLM X 103 27.882 9.491 -13.936 1.00 0.00 C HETATM 514 C6 PLM X 103 27.324 8.081 -13.736 1.00 0.00 C HETATM 515 C7 PLM X 103 27.866 7.156 -14.828 1.00 0.00 C HETATM 516 C8 PLM X 103 27.935 5.723 -14.298 1.00 0.00 C HETATM 517 C9 PLM X 103 29.223 5.527 -13.492 1.00 0.00 C HETATM 518 CA PLM X 103 28.937 4.631 -12.286 1.00 0.00 C HETATM 519 CB PLM X 103 30.233 4.394 -11.506 1.00 0.00 C HETATM 520 CC PLM X 103 29.919 3.639 -10.211 1.00 0.00 C HETATM 521 CD PLM X 103 29.586 4.637 -9.099 1.00 0.00 C HETATM 522 CE PLM X 103 28.607 3.997 -8.112 1.00 0.00 C HETATM 523 CF PLM X 103 27.178 4.127 -8.645 1.00 0.00 C HETATM 524 CG PLM X 103 26.379 2.874 -8.277 1.00 0.00 C HETATM 0 HG3 PLM X 103 26.853 1.998 -8.719 1.00 0.00 H new HETATM 0 HG2 PLM X 103 26.353 2.764 -7.193 1.00 0.00 H new HETATM 0 HG1 PLM X 103 25.361 2.967 -8.657 1.00 0.00 H new HETATM 0 HF2 PLM X 103 26.701 5.012 -8.224 1.00 0.00 H new HETATM 0 HF1 PLM X 103 27.193 4.257 -9.727 1.00 0.00 H new HETATM 0 HE2 PLM X 103 28.857 2.946 -7.967 1.00 0.00 H new HETATM 0 HE1 PLM X 103 28.688 4.481 -7.139 1.00 0.00 H new HETATM 0 HD2 PLM X 103 30.497 4.937 -8.581 1.00 0.00 H new HETATM 0 HD1 PLM X 103 29.150 5.540 -9.526 1.00 0.00 H new HETATM 0 HC2 PLM X 103 29.080 2.962 -10.368 1.00 0.00 H new HETATM 0 HC1 PLM X 103 30.772 3.027 -9.920 1.00 0.00 H new HETATM 0 HB2 PLM X 103 30.935 3.822 -12.112 1.00 0.00 H new HETATM 0 HB1 PLM X 103 30.712 5.346 -11.277 1.00 0.00 H new HETATM 0 HA2 PLM X 103 28.192 5.098 -11.641 1.00 0.00 H new HETATM 0 HA1 PLM X 103 28.520 3.680 -12.617 1.00 0.00 H new HETATM 0 H92 PLM X 103 29.992 5.077 -14.119 1.00 0.00 H new HETATM 0 H91 PLM X 103 29.607 6.491 -13.159 1.00 0.00 H new HETATM 0 H82 PLM X 103 27.068 5.516 -13.671 1.00 0.00 H new HETATM 0 H81 PLM X 103 27.904 5.017 -15.128 1.00 0.00 H new HETATM 0 H72 PLM X 103 27.223 7.199 -15.707 1.00 0.00 H new HETATM 0 H71 PLM X 103 28.856 7.487 -15.141 1.00 0.00 H new HETATM 0 H62 PLM X 103 27.605 7.704 -12.753 1.00 0.00 H new HETATM 0 H61 PLM X 103 26.235 8.102 -13.770 1.00 0.00 H new HETATM 0 H52 PLM X 103 27.692 9.828 -14.955 1.00 0.00 H new HETATM 0 H51 PLM X 103 28.963 9.488 -13.798 1.00 0.00 H new HETATM 0 H42 PLM X 103 27.021 9.926 -12.001 1.00 0.00 H new HETATM 0 H41 PLM X 103 26.270 10.796 -13.324 1.00 0.00 H new HETATM 0 H32 PLM X 103 28.418 12.115 -13.624 1.00 0.00 H new HETATM 0 H31 PLM X 103 29.085 11.294 -12.227 1.00 0.00 H new HETATM 0 H22 PLM X 103 27.260 12.179 -10.791 1.00 0.00 H new HETATM 0 H21 PLM X 103 26.494 12.923 -12.180 1.00 0.00 H new