USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 358 hydrogens (0 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 Set 1.1: A 49 CYS SG : rot 160:sc= -0.236 USER MOD Set 1.2: A 51 HIS : no HD1:sc= -0.588 K(o=-5.9,f=-5) USER MOD Set 1.3: A 52 CYS SG : rot -47:sc= -0.919! USER MOD Set 1.4: A 74 HIS : no HD1:sc= -2.81! K(o=-5.9!,f=-6.8) USER MOD Set 1.5: A 77 CYS SG : rot -168:sc= -1.37 USER MOD Set 2.1: A 36 HIS : no HD1:sc= -0.61 K(o=-6.2,f=-10) USER MOD Set 2.2: A 66 CYS SG : rot 153:sc= -1.75 USER MOD Set 2.3: A 69 CYS SG : rot -91:sc= -1.77! USER MOD Set 2.4: A 85 CYS SG : rot 180:sc= -2.09 USER MOD Single : A 37 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00616) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.134 K(o=-0.13,f=-0.83) USER MOD Single : A 47 THR OG1 : rot -165:sc= 0.00268 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= -6.08! C(o=-6.1!,f=-11!) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -8.45! C(o=-8.4!,f=-12!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 -0.114 -7.638 -7.911 1.00 0.00 N ATOM 60 CA GLY A 35 -0.174 -6.618 -6.881 1.00 0.00 C ATOM 61 C GLY A 35 -1.023 -7.038 -5.698 1.00 0.00 C ATOM 62 O GLY A 35 -1.776 -8.009 -5.779 1.00 0.00 O ATOM 0 HA2 GLY A 35 0.836 -6.393 -6.538 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.578 -5.700 -7.307 1.00 0.00 H new ATOM 66 N HIS A 36 -0.902 -6.307 -4.595 1.00 0.00 N ATOM 67 CA HIS A 36 -1.664 -6.610 -3.388 1.00 0.00 C ATOM 68 C HIS A 36 -3.146 -6.780 -3.711 1.00 0.00 C ATOM 69 O HIS A 36 -3.583 -6.511 -4.830 1.00 0.00 O ATOM 70 CB HIS A 36 -1.479 -5.503 -2.351 1.00 0.00 C ATOM 71 CG HIS A 36 -0.070 -5.369 -1.861 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.289 -5.553 -0.543 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.073 -5.071 -2.523 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.591 -5.371 -0.414 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.090 -5.078 -1.601 1.00 0.00 N ATOM 0 H HIS A 36 -0.283 -5.500 -4.511 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.290 -7.547 -2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.796 -4.554 -2.784 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.133 -5.700 -1.501 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.167 -4.866 -3.579 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.152 -5.449 0.506 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.072 -4.888 -1.800 1.00 0.00 H new ATOM 83 N LYS A 37 -3.913 -7.228 -2.723 1.00 0.00 N ATOM 84 CA LYS A 37 -5.346 -7.434 -2.900 1.00 0.00 C ATOM 85 C LYS A 37 -6.099 -6.110 -2.822 1.00 0.00 C ATOM 86 O LYS A 37 -7.154 -6.020 -2.193 1.00 0.00 O ATOM 87 CB LYS A 37 -5.878 -8.399 -1.838 1.00 0.00 C ATOM 88 CG LYS A 37 -5.748 -9.862 -2.226 1.00 0.00 C ATOM 89 CD LYS A 37 -5.651 -10.757 -1.002 1.00 0.00 C ATOM 90 CE LYS A 37 -6.049 -12.189 -1.326 1.00 0.00 C ATOM 91 NZ LYS A 37 -5.103 -12.823 -2.286 1.00 0.00 N ATOM 0 H LYS A 37 -3.566 -7.456 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.507 -7.866 -3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.341 -8.230 -0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.927 -8.174 -1.648 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.608 -10.158 -2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.863 -9.997 -2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.631 -10.740 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.296 -10.368 -0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.081 -12.774 -0.407 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.055 -12.200 -1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.379 -13.813 -2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.129 -12.309 -3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.139 -12.790 -1.897 1.00 0.00 H new ATOM 105 N PHE A 38 -5.552 -5.084 -3.465 1.00 0.00 N ATOM 106 CA PHE A 38 -6.173 -3.764 -3.469 1.00 0.00 C ATOM 107 C PHE A 38 -7.641 -3.855 -3.876 1.00 0.00 C ATOM 108 O PHE A 38 -7.968 -4.332 -4.963 1.00 0.00 O ATOM 109 CB PHE A 38 -5.425 -2.828 -4.420 1.00 0.00 C ATOM 110 CG PHE A 38 -4.066 -2.426 -3.921 1.00 0.00 C ATOM 111 CD1 PHE A 38 -3.928 -1.733 -2.729 1.00 0.00 C ATOM 112 CD2 PHE A 38 -2.927 -2.742 -4.644 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.679 -1.363 -2.267 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.676 -2.375 -4.186 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.552 -1.683 -2.997 1.00 0.00 C ATOM 0 H PHE A 38 -4.680 -5.141 -3.990 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.119 -3.361 -2.458 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.318 -3.317 -5.388 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.024 -1.932 -4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.806 -1.479 -2.154 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.018 -3.281 -5.575 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.585 -0.824 -1.336 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.796 -2.629 -4.757 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.575 -1.393 -2.639 1.00 0.00 H new ATOM 125 N THR A 39 -8.523 -3.394 -2.994 1.00 0.00 N ATOM 126 CA THR A 39 -9.955 -3.424 -3.260 1.00 0.00 C ATOM 127 C THR A 39 -10.608 -2.092 -2.907 1.00 0.00 C ATOM 128 O THR A 39 -10.551 -1.646 -1.762 1.00 0.00 O ATOM 129 CB THR A 39 -10.650 -4.549 -2.468 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.046 -4.582 -2.786 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.471 -4.346 -0.971 1.00 0.00 C ATOM 0 H THR A 39 -8.270 -2.996 -2.090 1.00 0.00 H new ATOM 0 HA THR A 39 -10.074 -3.613 -4.327 1.00 0.00 H new ATOM 0 HB THR A 39 -10.192 -5.497 -2.748 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.480 -5.300 -2.280 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.970 -5.152 -0.432 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.408 -4.350 -0.728 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.906 -3.390 -0.679 1.00 0.00 H new ATOM 139 N ALA A 40 -11.228 -1.462 -3.899 1.00 0.00 N ATOM 140 CA ALA A 40 -11.894 -0.182 -3.693 1.00 0.00 C ATOM 141 C ALA A 40 -12.972 -0.291 -2.619 1.00 0.00 C ATOM 142 O ALA A 40 -13.876 -1.120 -2.715 1.00 0.00 O ATOM 143 CB ALA A 40 -12.496 0.316 -4.999 1.00 0.00 C ATOM 0 H ALA A 40 -11.283 -1.817 -4.854 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.149 0.537 -3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -12.990 1.273 -4.830 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.706 0.441 -5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.224 -0.409 -5.364 1.00 0.00 H new ATOM 149 N ARG A 41 -12.868 0.552 -1.597 1.00 0.00 N ATOM 150 CA ARG A 41 -13.833 0.549 -0.504 1.00 0.00 C ATOM 151 C ARG A 41 -14.071 1.964 0.015 1.00 0.00 C ATOM 152 O ARG A 41 -13.184 2.816 -0.046 1.00 0.00 O ATOM 153 CB ARG A 41 -13.343 -0.348 0.635 1.00 0.00 C ATOM 154 CG ARG A 41 -12.051 0.132 1.275 1.00 0.00 C ATOM 155 CD ARG A 41 -12.320 1.120 2.400 1.00 0.00 C ATOM 156 NE ARG A 41 -13.216 0.567 3.412 1.00 0.00 N ATOM 157 CZ ARG A 41 -12.797 -0.133 4.460 1.00 0.00 C ATOM 158 NH1 ARG A 41 -11.503 -0.363 4.634 1.00 0.00 N ATOM 159 NH2 ARG A 41 -13.674 -0.604 5.338 1.00 0.00 N ATOM 0 H ARG A 41 -12.126 1.245 -1.503 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.776 0.157 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -14.118 -0.406 1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.196 -1.358 0.253 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.497 -0.722 1.664 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.422 0.602 0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.377 1.403 2.867 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -12.757 2.029 1.987 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.218 0.727 3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.826 -0.002 3.962 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.184 -0.901 5.440 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -14.670 -0.428 5.208 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -13.352 -1.142 6.143 1.00 0.00 H new ATOM 173 N PHE A 42 -15.273 2.207 0.526 1.00 0.00 N ATOM 174 CA PHE A 42 -15.628 3.519 1.055 1.00 0.00 C ATOM 175 C PHE A 42 -14.843 3.824 2.327 1.00 0.00 C ATOM 176 O PHE A 42 -14.778 3.002 3.242 1.00 0.00 O ATOM 177 CB PHE A 42 -17.130 3.588 1.340 1.00 0.00 C ATOM 178 CG PHE A 42 -17.962 3.839 0.115 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.911 2.971 -0.963 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.796 4.944 0.042 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.676 3.199 -2.092 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.563 5.177 -1.084 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.502 4.304 -2.152 1.00 0.00 C ATOM 0 H PHE A 42 -16.018 1.513 0.585 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.373 4.267 0.304 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.448 2.652 1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.318 4.379 2.065 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.266 2.106 -0.921 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.847 5.630 0.874 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.628 2.514 -2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -20.209 6.041 -1.128 1.00 0.00 H new ATOM 0 HZ PHE A 42 -20.100 4.485 -3.033 1.00 0.00 H new ATOM 193 N PHE A 43 -14.247 5.011 2.377 1.00 0.00 N ATOM 194 CA PHE A 43 -13.464 5.424 3.536 1.00 0.00 C ATOM 195 C PHE A 43 -14.075 6.659 4.192 1.00 0.00 C ATOM 196 O PHE A 43 -14.721 7.472 3.531 1.00 0.00 O ATOM 197 CB PHE A 43 -12.019 5.713 3.125 1.00 0.00 C ATOM 198 CG PHE A 43 -11.099 4.539 3.302 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.979 3.916 4.533 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.354 4.059 2.236 1.00 0.00 C ATOM 201 CE1 PHE A 43 -10.134 2.835 4.700 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.508 2.978 2.397 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.397 2.366 3.630 1.00 0.00 C ATOM 0 H PHE A 43 -14.291 5.703 1.629 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.472 4.608 4.259 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -12.002 6.023 2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.643 6.551 3.713 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.553 4.279 5.373 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.436 4.535 1.270 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.050 2.358 5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.934 2.612 1.559 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.735 1.522 3.757 1.00 0.00 H new ATOM 213 N LYS A 44 -13.865 6.793 5.497 1.00 0.00 N ATOM 214 CA LYS A 44 -14.393 7.928 6.245 1.00 0.00 C ATOM 215 C LYS A 44 -13.262 8.805 6.773 1.00 0.00 C ATOM 216 O LYS A 44 -13.318 10.030 6.673 1.00 0.00 O ATOM 217 CB LYS A 44 -15.260 7.440 7.408 1.00 0.00 C ATOM 218 CG LYS A 44 -15.817 8.564 8.265 1.00 0.00 C ATOM 219 CD LYS A 44 -16.435 8.033 9.548 1.00 0.00 C ATOM 220 CE LYS A 44 -16.546 9.121 10.605 1.00 0.00 C ATOM 221 NZ LYS A 44 -17.829 9.870 10.497 1.00 0.00 N ATOM 0 H LYS A 44 -13.332 6.129 6.059 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.006 8.524 5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.088 6.852 7.011 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.669 6.774 8.036 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -15.020 9.267 8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.568 9.116 7.700 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.424 7.628 9.336 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.830 7.212 9.932 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -16.469 8.674 11.596 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -15.711 9.814 10.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -17.867 10.602 11.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.892 10.318 9.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.626 9.213 10.621 1.00 0.00 H new ATOM 235 N GLN A 45 -12.238 8.169 7.332 1.00 0.00 N ATOM 236 CA GLN A 45 -11.094 8.893 7.874 1.00 0.00 C ATOM 237 C GLN A 45 -9.979 9.002 6.839 1.00 0.00 C ATOM 238 O GLN A 45 -9.868 8.188 5.922 1.00 0.00 O ATOM 239 CB GLN A 45 -10.573 8.198 9.132 1.00 0.00 C ATOM 240 CG GLN A 45 -9.755 6.949 8.843 1.00 0.00 C ATOM 241 CD GLN A 45 -8.726 6.664 9.918 1.00 0.00 C ATOM 242 OE1 GLN A 45 -8.084 7.577 10.438 1.00 0.00 O ATOM 243 NE2 GLN A 45 -8.561 5.390 10.258 1.00 0.00 N ATOM 0 H GLN A 45 -12.177 7.155 7.422 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.423 9.899 8.134 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.961 8.900 9.698 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -11.419 7.930 9.765 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -10.425 6.094 8.751 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.250 7.064 7.884 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.114 4.665 9.802 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.881 5.138 10.975 1.00 0.00 H new ATOM 252 N PRO A 46 -9.131 10.031 6.988 1.00 0.00 N ATOM 253 CA PRO A 46 -8.009 10.270 6.076 1.00 0.00 C ATOM 254 C PRO A 46 -6.913 9.220 6.218 1.00 0.00 C ATOM 255 O PRO A 46 -5.908 9.443 6.895 1.00 0.00 O ATOM 256 CB PRO A 46 -7.491 11.645 6.504 1.00 0.00 C ATOM 257 CG PRO A 46 -7.899 11.777 7.931 1.00 0.00 C ATOM 258 CD PRO A 46 -9.204 11.040 8.058 1.00 0.00 C ATOM 0 HA PRO A 46 -8.315 10.221 5.031 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.409 11.712 6.394 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.923 12.438 5.894 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.145 11.352 8.593 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.014 12.825 8.209 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.311 10.578 9.039 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.056 11.706 7.925 1.00 0.00 H new ATOM 266 N THR A 47 -7.111 8.073 5.575 1.00 0.00 N ATOM 267 CA THR A 47 -6.139 6.988 5.630 1.00 0.00 C ATOM 268 C THR A 47 -4.737 7.489 5.306 1.00 0.00 C ATOM 269 O THR A 47 -4.569 8.554 4.712 1.00 0.00 O ATOM 270 CB THR A 47 -6.506 5.856 4.652 1.00 0.00 C ATOM 271 OG1 THR A 47 -7.853 5.428 4.881 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.560 4.675 4.813 1.00 0.00 C ATOM 0 H THR A 47 -7.936 7.872 5.010 1.00 0.00 H new ATOM 0 HA THR A 47 -6.156 6.599 6.648 1.00 0.00 H new ATOM 0 HB THR A 47 -6.415 6.240 3.636 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.005 4.572 4.430 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.838 3.888 4.112 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.539 4.997 4.610 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.625 4.293 5.832 1.00 0.00 H new ATOM 280 N PHE A 48 -3.731 6.715 5.701 1.00 0.00 N ATOM 281 CA PHE A 48 -2.341 7.081 5.453 1.00 0.00 C ATOM 282 C PHE A 48 -1.752 6.244 4.321 1.00 0.00 C ATOM 283 O PHE A 48 -1.791 5.014 4.358 1.00 0.00 O ATOM 284 CB PHE A 48 -1.509 6.899 6.724 1.00 0.00 C ATOM 285 CG PHE A 48 -0.147 7.526 6.643 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.809 7.028 5.773 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.178 8.613 7.439 1.00 0.00 C ATOM 288 CE1 PHE A 48 2.064 7.602 5.696 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.431 9.192 7.366 1.00 0.00 C ATOM 290 CZ PHE A 48 2.375 8.685 6.494 1.00 0.00 C ATOM 0 H PHE A 48 -3.852 5.830 6.194 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.315 8.130 5.157 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.049 7.330 7.567 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.398 5.834 6.927 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.571 6.181 5.147 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.556 9.012 8.124 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.800 7.204 5.013 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.672 10.040 7.990 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.355 9.135 6.437 1.00 0.00 H new ATOM 300 N CYS A 49 -1.207 6.920 3.315 1.00 0.00 N ATOM 301 CA CYS A 49 -0.611 6.241 2.172 1.00 0.00 C ATOM 302 C CYS A 49 0.831 5.838 2.469 1.00 0.00 C ATOM 303 O CYS A 49 1.732 6.676 2.472 1.00 0.00 O ATOM 304 CB CYS A 49 -0.655 7.142 0.936 1.00 0.00 C ATOM 305 SG CYS A 49 -0.077 6.338 -0.592 1.00 0.00 S ATOM 0 H CYS A 49 -1.166 7.938 3.269 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.190 5.338 1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.678 7.487 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.045 8.026 1.122 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.527 6.990 -1.623 1.00 0.00 H new ATOM 310 N SER A 50 1.040 4.550 2.720 1.00 0.00 N ATOM 311 CA SER A 50 2.371 4.036 3.022 1.00 0.00 C ATOM 312 C SER A 50 3.205 3.908 1.751 1.00 0.00 C ATOM 313 O SER A 50 3.959 2.948 1.583 1.00 0.00 O ATOM 314 CB SER A 50 2.270 2.678 3.719 1.00 0.00 C ATOM 315 OG SER A 50 2.005 2.832 5.102 1.00 0.00 O ATOM 0 H SER A 50 0.305 3.843 2.720 1.00 0.00 H new ATOM 0 HA SER A 50 2.864 4.743 3.689 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.479 2.087 3.258 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.200 2.126 3.583 1.00 0.00 H new ATOM 0 HG SER A 50 1.944 1.949 5.524 1.00 0.00 H new ATOM 321 N HIS A 51 3.065 4.882 0.858 1.00 0.00 N ATOM 322 CA HIS A 51 3.806 4.880 -0.398 1.00 0.00 C ATOM 323 C HIS A 51 4.413 6.253 -0.674 1.00 0.00 C ATOM 324 O HIS A 51 5.597 6.367 -0.993 1.00 0.00 O ATOM 325 CB HIS A 51 2.892 4.472 -1.554 1.00 0.00 C ATOM 326 CG HIS A 51 3.560 4.521 -2.893 1.00 0.00 C ATOM 327 ND1 HIS A 51 3.967 3.392 -3.572 1.00 0.00 N ATOM 328 CD2 HIS A 51 3.891 5.571 -3.680 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.521 3.746 -4.718 1.00 0.00 C ATOM 330 NE2 HIS A 51 4.487 5.063 -4.808 1.00 0.00 N ATOM 0 H HIS A 51 2.445 5.683 0.981 1.00 0.00 H new ATOM 0 HA HIS A 51 4.616 4.155 -0.312 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.526 3.461 -1.377 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.022 5.128 -1.567 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.718 6.615 -3.462 1.00 0.00 H new ATOM 0 HE1 HIS A 51 4.932 3.073 -5.456 1.00 0.00 H new ATOM 0 HE2 HIS A 51 4.845 5.613 -5.588 1.00 0.00 H new ATOM 338 N CYS A 52 3.594 7.291 -0.550 1.00 0.00 N ATOM 339 CA CYS A 52 4.048 8.656 -0.786 1.00 0.00 C ATOM 340 C CYS A 52 3.824 9.526 0.448 1.00 0.00 C ATOM 341 O CYS A 52 3.644 10.740 0.342 1.00 0.00 O ATOM 342 CB CYS A 52 3.316 9.259 -1.988 1.00 0.00 C ATOM 343 SG CYS A 52 1.505 9.323 -1.799 1.00 0.00 S ATOM 0 H CYS A 52 2.612 7.213 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 52 5.117 8.625 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.689 10.269 -2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.558 8.676 -2.877 1.00 0.00 H new ATOM 0 HG CYS A 52 1.074 8.178 -1.359 1.00 0.00 H new ATOM 348 N THR A 53 3.837 8.896 1.619 1.00 0.00 N ATOM 349 CA THR A 53 3.635 9.611 2.873 1.00 0.00 C ATOM 350 C THR A 53 2.598 10.716 2.715 1.00 0.00 C ATOM 351 O THR A 53 2.853 11.873 3.048 1.00 0.00 O ATOM 352 CB THR A 53 4.950 10.227 3.387 1.00 0.00 C ATOM 353 OG1 THR A 53 5.950 9.210 3.515 1.00 0.00 O ATOM 354 CG2 THR A 53 4.739 10.910 4.729 1.00 0.00 C ATOM 0 H THR A 53 3.985 7.892 1.725 1.00 0.00 H new ATOM 0 HA THR A 53 3.276 8.881 3.598 1.00 0.00 H new ATOM 0 HB THR A 53 5.282 10.974 2.666 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.783 9.610 3.841 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.681 11.337 5.072 1.00 0.00 H new ATOM 0 HG22 THR A 53 3.999 11.703 4.621 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.385 10.180 5.457 1.00 0.00 H new ATOM 362 N ASP A 54 1.426 10.353 2.205 1.00 0.00 N ATOM 363 CA ASP A 54 0.348 11.314 2.004 1.00 0.00 C ATOM 364 C ASP A 54 -0.984 10.745 2.484 1.00 0.00 C ATOM 365 O ASP A 54 -1.138 9.532 2.623 1.00 0.00 O ATOM 366 CB ASP A 54 0.249 11.701 0.528 1.00 0.00 C ATOM 367 CG ASP A 54 1.266 12.756 0.137 1.00 0.00 C ATOM 368 OD1 ASP A 54 1.474 13.700 0.926 1.00 0.00 O ATOM 369 OD2 ASP A 54 1.853 12.637 -0.959 1.00 0.00 O ATOM 0 H ASP A 54 1.198 9.399 1.923 1.00 0.00 H new ATOM 0 HA ASP A 54 0.575 12.204 2.590 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.395 10.814 -0.088 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.754 12.072 0.319 1.00 0.00 H new ATOM 374 N PHE A 55 -1.943 11.630 2.737 1.00 0.00 N ATOM 375 CA PHE A 55 -3.261 11.216 3.203 1.00 0.00 C ATOM 376 C PHE A 55 -4.196 10.951 2.026 1.00 0.00 C ATOM 377 O PHE A 55 -4.080 11.580 0.974 1.00 0.00 O ATOM 378 CB PHE A 55 -3.862 12.288 4.115 1.00 0.00 C ATOM 379 CG PHE A 55 -2.982 12.649 5.277 1.00 0.00 C ATOM 380 CD1 PHE A 55 -3.031 11.918 6.453 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.105 13.718 5.193 1.00 0.00 C ATOM 382 CE1 PHE A 55 -2.223 12.249 7.524 1.00 0.00 C ATOM 383 CE2 PHE A 55 -1.294 14.053 6.261 1.00 0.00 C ATOM 384 CZ PHE A 55 -1.352 13.317 7.427 1.00 0.00 C ATOM 0 H PHE A 55 -1.832 12.638 2.627 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.145 10.291 3.768 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.060 13.184 3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.822 11.936 4.492 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -3.708 11.080 6.533 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.054 14.296 4.282 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.272 11.673 8.436 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.616 14.890 6.183 1.00 0.00 H new ATOM 0 HZ PHE A 55 -0.718 13.575 8.262 1.00 0.00 H new ATOM 394 N ILE A 56 -5.121 10.015 2.212 1.00 0.00 N ATOM 395 CA ILE A 56 -6.075 9.667 1.167 1.00 0.00 C ATOM 396 C ILE A 56 -7.472 10.174 1.507 1.00 0.00 C ATOM 397 O ILE A 56 -8.248 9.488 2.173 1.00 0.00 O ATOM 398 CB ILE A 56 -6.135 8.144 0.944 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.764 7.616 0.514 1.00 0.00 C ATOM 400 CG2 ILE A 56 -7.190 7.802 -0.097 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.612 6.121 0.688 1.00 0.00 C ATOM 0 H ILE A 56 -5.230 9.485 3.076 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.729 10.147 0.252 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.411 7.664 1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.597 7.871 -0.533 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.991 8.122 1.092 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.220 6.722 -0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -8.165 8.149 0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.942 8.289 -1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.617 5.816 0.364 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.747 5.861 1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.363 5.607 0.088 1.00 0.00 H new ATOM 509 N GLY A 63 -8.993 5.321 -1.370 1.00 0.00 N ATOM 510 CA GLY A 63 -7.775 4.576 -1.110 1.00 0.00 C ATOM 511 C GLY A 63 -7.994 3.076 -1.148 1.00 0.00 C ATOM 512 O GLY A 63 -8.999 2.575 -0.642 1.00 0.00 O ATOM 0 HA2 GLY A 63 -7.021 4.849 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.382 4.858 -0.133 1.00 0.00 H new ATOM 516 N LEU A 64 -7.052 2.357 -1.749 1.00 0.00 N ATOM 517 CA LEU A 64 -7.147 0.905 -1.852 1.00 0.00 C ATOM 518 C LEU A 64 -6.367 0.227 -0.730 1.00 0.00 C ATOM 519 O LEU A 64 -5.142 0.324 -0.668 1.00 0.00 O ATOM 520 CB LEU A 64 -6.622 0.436 -3.210 1.00 0.00 C ATOM 521 CG LEU A 64 -7.210 1.135 -4.436 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.370 0.846 -5.670 1.00 0.00 C ATOM 523 CD2 LEU A 64 -8.652 0.700 -4.657 1.00 0.00 C ATOM 0 H LEU A 64 -6.214 2.756 -2.172 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.197 0.626 -1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.540 0.570 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -6.812 -0.633 -3.301 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.198 2.210 -4.258 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -6.804 1.352 -6.532 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.354 1.207 -5.511 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.349 -0.228 -5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.055 1.207 -5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.687 -0.378 -4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.248 0.959 -3.782 1.00 0.00 H new ATOM 535 N GLN A 65 -7.086 -0.459 0.152 1.00 0.00 N ATOM 536 CA GLN A 65 -6.461 -1.155 1.270 1.00 0.00 C ATOM 537 C GLN A 65 -6.233 -2.626 0.938 1.00 0.00 C ATOM 538 O GLN A 65 -7.060 -3.261 0.283 1.00 0.00 O ATOM 539 CB GLN A 65 -7.328 -1.032 2.524 1.00 0.00 C ATOM 540 CG GLN A 65 -6.844 -1.884 3.686 1.00 0.00 C ATOM 541 CD GLN A 65 -5.657 -1.273 4.403 1.00 0.00 C ATOM 542 OE1 GLN A 65 -4.523 -1.351 3.930 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.912 -0.659 5.553 1.00 0.00 N ATOM 0 H GLN A 65 -8.101 -0.548 0.114 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.493 -0.690 1.458 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.354 0.012 2.836 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.351 -1.317 2.277 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -7.660 -2.022 4.395 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -6.571 -2.873 3.318 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -6.867 -0.618 5.908 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -5.153 -0.229 6.081 1.00 0.00 H new ATOM 552 N CYS A 66 -5.105 -3.162 1.393 1.00 0.00 N ATOM 553 CA CYS A 66 -4.767 -4.558 1.144 1.00 0.00 C ATOM 554 C CYS A 66 -5.339 -5.459 2.235 1.00 0.00 C ATOM 555 O CYS A 66 -5.258 -5.142 3.421 1.00 0.00 O ATOM 556 CB CYS A 66 -3.249 -4.731 1.069 1.00 0.00 C ATOM 557 SG CYS A 66 -2.702 -6.466 0.975 1.00 0.00 S ATOM 0 H CYS A 66 -4.410 -2.650 1.936 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.207 -4.848 0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.876 -4.196 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.797 -4.266 1.945 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.558 -6.528 0.360 1.00 0.00 H new ATOM 562 N GLN A 67 -5.915 -6.584 1.823 1.00 0.00 N ATOM 563 CA GLN A 67 -6.501 -7.531 2.765 1.00 0.00 C ATOM 564 C GLN A 67 -5.467 -8.555 3.220 1.00 0.00 C ATOM 565 O GLN A 67 -5.804 -9.701 3.520 1.00 0.00 O ATOM 566 CB GLN A 67 -7.696 -8.242 2.129 1.00 0.00 C ATOM 567 CG GLN A 67 -8.758 -7.292 1.597 1.00 0.00 C ATOM 568 CD GLN A 67 -10.100 -7.968 1.401 1.00 0.00 C ATOM 569 OE1 GLN A 67 -11.040 -7.741 2.163 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.197 -8.805 0.374 1.00 0.00 N ATOM 0 H GLN A 67 -5.988 -6.862 0.844 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.842 -6.974 3.638 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.341 -8.871 1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.149 -8.904 2.867 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.873 -6.458 2.289 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.424 -6.874 0.647 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -9.392 -8.964 -0.232 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.076 -9.289 0.192 1.00 0.00 H new ATOM 579 N VAL A 68 -4.207 -8.136 3.269 1.00 0.00 N ATOM 580 CA VAL A 68 -3.124 -9.017 3.689 1.00 0.00 C ATOM 581 C VAL A 68 -2.215 -8.328 4.700 1.00 0.00 C ATOM 582 O VAL A 68 -2.144 -8.729 5.862 1.00 0.00 O ATOM 583 CB VAL A 68 -2.278 -9.478 2.486 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.231 -10.490 2.927 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.171 -10.061 1.401 1.00 0.00 C ATOM 0 H VAL A 68 -3.911 -7.191 3.023 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.586 -9.887 4.155 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.761 -8.612 2.073 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.643 -10.804 2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.574 -10.034 3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.725 -11.357 3.365 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.558 -10.382 0.559 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.716 -10.917 1.799 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.879 -9.303 1.066 1.00 0.00 H new ATOM 595 N CYS A 69 -1.521 -7.287 4.251 1.00 0.00 N ATOM 596 CA CYS A 69 -0.616 -6.540 5.116 1.00 0.00 C ATOM 597 C CYS A 69 -1.200 -5.174 5.464 1.00 0.00 C ATOM 598 O CYS A 69 -0.466 -4.234 5.772 1.00 0.00 O ATOM 599 CB CYS A 69 0.745 -6.368 4.439 1.00 0.00 C ATOM 600 SG CYS A 69 0.654 -5.691 2.750 1.00 0.00 S ATOM 0 H CYS A 69 -1.568 -6.942 3.292 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.486 -7.106 6.039 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.362 -5.710 5.050 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.247 -7.335 4.405 1.00 0.00 H new ATOM 0 HG CYS A 69 0.576 -6.667 1.895 1.00 0.00 H new ATOM 605 N SER A 70 -2.524 -5.071 5.412 1.00 0.00 N ATOM 606 CA SER A 70 -3.206 -3.820 5.718 1.00 0.00 C ATOM 607 C SER A 70 -2.520 -2.644 5.029 1.00 0.00 C ATOM 608 O SER A 70 -2.554 -1.516 5.520 1.00 0.00 O ATOM 609 CB SER A 70 -3.241 -3.589 7.230 1.00 0.00 C ATOM 610 OG SER A 70 -4.357 -4.235 7.818 1.00 0.00 O ATOM 0 H SER A 70 -3.146 -5.840 5.161 1.00 0.00 H new ATOM 0 HA SER A 70 -4.228 -3.892 5.345 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.321 -3.963 7.680 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.285 -2.520 7.437 1.00 0.00 H new ATOM 0 HG SER A 70 -4.356 -4.074 8.785 1.00 0.00 H new ATOM 616 N PHE A 71 -1.897 -2.918 3.887 1.00 0.00 N ATOM 617 CA PHE A 71 -1.200 -1.884 3.130 1.00 0.00 C ATOM 618 C PHE A 71 -2.172 -1.116 2.238 1.00 0.00 C ATOM 619 O PHE A 71 -2.639 -1.630 1.222 1.00 0.00 O ATOM 620 CB PHE A 71 -0.092 -2.506 2.278 1.00 0.00 C ATOM 621 CG PHE A 71 0.795 -1.491 1.614 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.762 -0.816 2.341 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.661 -1.212 0.264 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.579 0.119 1.733 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.475 -0.279 -0.350 1.00 0.00 C ATOM 626 CZ PHE A 71 2.436 0.387 0.386 1.00 0.00 C ATOM 0 H PHE A 71 -1.861 -3.846 3.466 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.755 -1.186 3.839 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.518 -3.154 2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.544 -3.138 1.513 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.879 -1.023 3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -0.089 -1.730 -0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.328 0.639 2.311 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.360 -0.071 -1.404 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.074 1.116 -0.091 1.00 0.00 H new ATOM 636 N VAL A 72 -2.471 0.120 2.627 1.00 0.00 N ATOM 637 CA VAL A 72 -3.386 0.960 1.864 1.00 0.00 C ATOM 638 C VAL A 72 -2.661 2.162 1.268 1.00 0.00 C ATOM 639 O VAL A 72 -1.976 2.901 1.976 1.00 0.00 O ATOM 640 CB VAL A 72 -4.551 1.460 2.739 1.00 0.00 C ATOM 641 CG1 VAL A 72 -4.025 2.230 3.941 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.502 2.319 1.919 1.00 0.00 C ATOM 0 H VAL A 72 -2.093 0.561 3.465 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.785 0.343 1.059 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.104 0.595 3.106 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.863 2.575 4.547 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.388 1.579 4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.447 3.088 3.599 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.319 2.664 2.553 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.964 3.179 1.521 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.905 1.730 1.095 1.00 0.00 H new ATOM 652 N VAL A 73 -2.817 2.352 -0.038 1.00 0.00 N ATOM 653 CA VAL A 73 -2.179 3.465 -0.730 1.00 0.00 C ATOM 654 C VAL A 73 -3.064 3.994 -1.853 1.00 0.00 C ATOM 655 O VAL A 73 -3.888 3.264 -2.405 1.00 0.00 O ATOM 656 CB VAL A 73 -0.815 3.054 -1.316 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.153 2.680 -0.204 1.00 0.00 C ATOM 658 CG2 VAL A 73 -0.982 1.904 -2.298 1.00 0.00 C ATOM 0 H VAL A 73 -3.380 1.749 -0.638 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.026 4.251 0.009 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.400 3.905 -1.856 1.00 0.00 H new ATOM 0 HG11 VAL A 73 1.111 2.392 -0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.296 3.535 0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.253 1.844 0.366 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.009 1.627 -2.702 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.419 1.048 -1.785 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.638 2.213 -3.112 1.00 0.00 H new ATOM 668 N HIS A 74 -2.887 5.268 -2.188 1.00 0.00 N ATOM 669 CA HIS A 74 -3.669 5.895 -3.248 1.00 0.00 C ATOM 670 C HIS A 74 -3.978 4.897 -4.359 1.00 0.00 C ATOM 671 O HIS A 74 -3.226 3.948 -4.581 1.00 0.00 O ATOM 672 CB HIS A 74 -2.919 7.098 -3.821 1.00 0.00 C ATOM 673 CG HIS A 74 -2.876 8.274 -2.895 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.703 8.782 -2.377 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.871 9.045 -2.396 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.979 9.812 -1.598 1.00 0.00 C ATOM 677 NE2 HIS A 74 -3.287 9.993 -1.593 1.00 0.00 N ATOM 0 H HIS A 74 -2.210 5.886 -1.741 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.611 6.235 -2.817 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -1.899 6.799 -4.062 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.392 7.399 -4.756 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.927 8.935 -2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -1.257 10.406 -1.057 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.783 10.719 -1.076 1.00 0.00 H new ATOM 685 N ARG A 75 -5.089 5.117 -5.054 1.00 0.00 N ATOM 686 CA ARG A 75 -5.498 4.235 -6.140 1.00 0.00 C ATOM 687 C ARG A 75 -4.373 4.066 -7.157 1.00 0.00 C ATOM 688 O ARG A 75 -4.045 2.948 -7.555 1.00 0.00 O ATOM 689 CB ARG A 75 -6.746 4.788 -6.832 1.00 0.00 C ATOM 690 CG ARG A 75 -7.492 3.754 -7.660 1.00 0.00 C ATOM 691 CD ARG A 75 -8.541 4.404 -8.548 1.00 0.00 C ATOM 692 NE ARG A 75 -8.895 3.559 -9.686 1.00 0.00 N ATOM 693 CZ ARG A 75 -9.815 3.885 -10.586 1.00 0.00 C ATOM 694 NH1 ARG A 75 -10.471 5.033 -10.482 1.00 0.00 N ATOM 695 NH2 ARG A 75 -10.081 3.063 -11.593 1.00 0.00 N ATOM 0 H ARG A 75 -5.722 5.899 -4.884 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.729 3.259 -5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.421 5.192 -6.077 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.456 5.617 -7.477 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -6.784 3.200 -8.277 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.971 3.032 -6.998 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.435 4.613 -7.960 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -8.167 5.361 -8.910 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.408 2.669 -9.795 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -10.269 5.668 -9.709 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -11.177 5.281 -11.175 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.578 2.179 -11.676 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.788 3.315 -12.284 1.00 0.00 H new ATOM 709 N ARG A 76 -3.785 5.183 -7.572 1.00 0.00 N ATOM 710 CA ARG A 76 -2.698 5.159 -8.543 1.00 0.00 C ATOM 711 C ARG A 76 -1.438 4.549 -7.934 1.00 0.00 C ATOM 712 O ARG A 76 -0.831 3.647 -8.511 1.00 0.00 O ATOM 713 CB ARG A 76 -2.401 6.574 -9.044 1.00 0.00 C ATOM 714 CG ARG A 76 -1.994 7.538 -7.941 1.00 0.00 C ATOM 715 CD ARG A 76 -1.787 8.945 -8.479 1.00 0.00 C ATOM 716 NE ARG A 76 -0.975 9.760 -7.580 1.00 0.00 N ATOM 717 CZ ARG A 76 -1.478 10.473 -6.578 1.00 0.00 C ATOM 718 NH1 ARG A 76 -2.784 10.469 -6.348 1.00 0.00 N ATOM 719 NH2 ARG A 76 -0.675 11.190 -5.803 1.00 0.00 N ATOM 0 H ARG A 76 -4.043 6.116 -7.251 1.00 0.00 H new ATOM 0 HA ARG A 76 -3.010 4.541 -9.385 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.604 6.528 -9.787 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.285 6.965 -9.549 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.762 7.552 -7.167 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.075 7.188 -7.471 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -1.305 8.893 -9.455 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -2.755 9.423 -8.626 1.00 0.00 H new ATOM 0 HE ARG A 76 0.034 9.783 -7.729 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -3.405 9.918 -6.941 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -3.168 11.017 -5.578 1.00 0.00 H new ATOM 0 HH21 ARG A 76 0.330 11.195 -5.976 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -1.063 11.737 -5.034 1.00 0.00 H new ATOM 733 N CYS A 77 -1.052 5.048 -6.764 1.00 0.00 N ATOM 734 CA CYS A 77 0.135 4.555 -6.077 1.00 0.00 C ATOM 735 C CYS A 77 0.223 3.034 -6.167 1.00 0.00 C ATOM 736 O CYS A 77 1.305 2.473 -6.343 1.00 0.00 O ATOM 737 CB CYS A 77 0.118 4.990 -4.610 1.00 0.00 C ATOM 738 SG CYS A 77 0.672 6.703 -4.336 1.00 0.00 S ATOM 0 H CYS A 77 -1.545 5.794 -6.272 1.00 0.00 H new ATOM 0 HA CYS A 77 1.011 4.982 -6.566 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.894 4.880 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.755 4.317 -4.035 1.00 0.00 H new ATOM 0 HG CYS A 77 0.860 6.900 -3.065 1.00 0.00 H new ATOM 743 N HIS A 78 -0.924 2.372 -6.044 1.00 0.00 N ATOM 744 CA HIS A 78 -0.977 0.916 -6.112 1.00 0.00 C ATOM 745 C HIS A 78 -0.060 0.390 -7.212 1.00 0.00 C ATOM 746 O HIS A 78 0.982 -0.202 -6.934 1.00 0.00 O ATOM 747 CB HIS A 78 -2.412 0.449 -6.361 1.00 0.00 C ATOM 748 CG HIS A 78 -2.498 -0.889 -7.029 1.00 0.00 C ATOM 749 ND1 HIS A 78 -1.482 -1.820 -6.985 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.490 -1.451 -7.759 1.00 0.00 C ATOM 751 CE1 HIS A 78 -1.843 -2.896 -7.660 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.058 -2.698 -8.139 1.00 0.00 N ATOM 0 H HIS A 78 -1.828 2.821 -5.897 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.634 0.519 -5.157 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -2.942 0.406 -5.409 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -2.924 1.188 -6.978 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.443 -1.003 -7.998 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.247 -3.786 -7.797 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -3.589 -3.364 -8.700 1.00 0.00 H new ATOM 760 N GLU A 79 -0.457 0.609 -8.462 1.00 0.00 N ATOM 761 CA GLU A 79 0.329 0.155 -9.603 1.00 0.00 C ATOM 762 C GLU A 79 1.812 0.448 -9.393 1.00 0.00 C ATOM 763 O GLU A 79 2.672 -0.355 -9.756 1.00 0.00 O ATOM 764 CB GLU A 79 -0.158 0.830 -10.887 1.00 0.00 C ATOM 765 CG GLU A 79 0.334 2.258 -11.049 1.00 0.00 C ATOM 766 CD GLU A 79 -0.579 3.094 -11.926 1.00 0.00 C ATOM 767 OE1 GLU A 79 -0.790 2.714 -13.096 1.00 0.00 O ATOM 768 OE2 GLU A 79 -1.082 4.129 -11.440 1.00 0.00 O ATOM 0 H GLU A 79 -1.317 1.098 -8.710 1.00 0.00 H new ATOM 0 HA GLU A 79 0.198 -0.923 -9.696 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.171 0.242 -11.744 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.248 0.827 -10.898 1.00 0.00 H new ATOM 0 HG2 GLU A 79 0.415 2.724 -10.067 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.335 2.247 -11.480 1.00 0.00 H new ATOM 775 N PHE A 80 2.104 1.603 -8.805 1.00 0.00 N ATOM 776 CA PHE A 80 3.482 2.004 -8.548 1.00 0.00 C ATOM 777 C PHE A 80 4.112 1.125 -7.471 1.00 0.00 C ATOM 778 O PHE A 80 5.300 0.807 -7.529 1.00 0.00 O ATOM 779 CB PHE A 80 3.538 3.472 -8.121 1.00 0.00 C ATOM 780 CG PHE A 80 3.387 4.435 -9.264 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.230 4.365 -10.361 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.404 5.410 -9.240 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.094 5.249 -11.415 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.263 6.297 -10.291 1.00 0.00 C ATOM 785 CZ PHE A 80 3.110 6.217 -11.379 1.00 0.00 C ATOM 0 H PHE A 80 1.404 2.278 -8.497 1.00 0.00 H new ATOM 0 HA PHE A 80 4.048 1.880 -9.471 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.750 3.660 -7.391 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.488 3.661 -7.621 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.003 3.611 -10.393 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.740 5.478 -8.391 1.00 0.00 H new ATOM 0 HE1 PHE A 80 4.756 5.183 -12.265 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.491 7.052 -10.261 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.003 6.910 -12.200 1.00 0.00 H new ATOM 795 N VAL A 81 3.306 0.735 -6.488 1.00 0.00 N ATOM 796 CA VAL A 81 3.783 -0.107 -5.398 1.00 0.00 C ATOM 797 C VAL A 81 4.702 -1.208 -5.915 1.00 0.00 C ATOM 798 O VAL A 81 4.385 -1.889 -6.891 1.00 0.00 O ATOM 799 CB VAL A 81 2.611 -0.749 -4.631 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.126 -1.758 -3.615 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.769 0.320 -3.953 1.00 0.00 C ATOM 0 H VAL A 81 2.320 0.989 -6.425 1.00 0.00 H new ATOM 0 HA VAL A 81 4.341 0.539 -4.720 1.00 0.00 H new ATOM 0 HB VAL A 81 1.979 -1.278 -5.344 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.284 -2.201 -3.083 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.682 -2.541 -4.130 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.781 -1.256 -2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.946 -0.151 -3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.387 0.879 -3.251 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.369 1.000 -4.705 1.00 0.00 H new ATOM 811 N THR A 82 5.843 -1.379 -5.254 1.00 0.00 N ATOM 812 CA THR A 82 6.809 -2.397 -5.647 1.00 0.00 C ATOM 813 C THR A 82 6.947 -3.468 -4.571 1.00 0.00 C ATOM 814 O THR A 82 6.979 -4.662 -4.870 1.00 0.00 O ATOM 815 CB THR A 82 8.193 -1.781 -5.924 1.00 0.00 C ATOM 816 OG1 THR A 82 8.616 -1.003 -4.799 1.00 0.00 O ATOM 817 CG2 THR A 82 8.157 -0.906 -7.168 1.00 0.00 C ATOM 0 H THR A 82 6.120 -0.825 -4.444 1.00 0.00 H new ATOM 0 HA THR A 82 6.433 -2.853 -6.563 1.00 0.00 H new ATOM 0 HB THR A 82 8.901 -2.593 -6.091 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.498 -0.616 -4.982 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.146 -0.482 -7.343 1.00 0.00 H new ATOM 0 HG22 THR A 82 7.863 -1.508 -8.028 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.437 -0.100 -7.025 1.00 0.00 H new ATOM 825 N PHE A 83 7.028 -3.034 -3.318 1.00 0.00 N ATOM 826 CA PHE A 83 7.164 -3.956 -2.197 1.00 0.00 C ATOM 827 C PHE A 83 6.230 -5.152 -2.360 1.00 0.00 C ATOM 828 O PHE A 83 5.015 -4.991 -2.478 1.00 0.00 O ATOM 829 CB PHE A 83 6.866 -3.238 -0.879 1.00 0.00 C ATOM 830 CG PHE A 83 6.680 -4.171 0.284 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.730 -4.957 0.732 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.457 -4.262 0.927 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.563 -5.816 1.802 1.00 0.00 C ATOM 834 CE2 PHE A 83 5.284 -5.119 1.998 1.00 0.00 C ATOM 835 CZ PHE A 83 6.338 -5.898 2.435 1.00 0.00 C ATOM 0 H PHE A 83 7.002 -2.049 -3.053 1.00 0.00 H new ATOM 0 HA PHE A 83 8.192 -4.319 -2.181 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.682 -2.551 -0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.966 -2.635 -0.998 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.689 -4.898 0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.629 -3.657 0.588 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.389 -6.422 2.143 1.00 0.00 H new ATOM 0 HE2 PHE A 83 4.326 -5.179 2.493 1.00 0.00 H new ATOM 0 HZ PHE A 83 6.204 -6.570 3.270 1.00 0.00 H new ATOM 845 N GLU A 84 6.806 -6.349 -2.367 1.00 0.00 N ATOM 846 CA GLU A 84 6.026 -7.572 -2.517 1.00 0.00 C ATOM 847 C GLU A 84 5.256 -7.886 -1.238 1.00 0.00 C ATOM 848 O GLU A 84 5.805 -7.825 -0.137 1.00 0.00 O ATOM 849 CB GLU A 84 6.939 -8.746 -2.877 1.00 0.00 C ATOM 850 CG GLU A 84 6.249 -9.824 -3.697 1.00 0.00 C ATOM 851 CD GLU A 84 7.216 -10.602 -4.567 1.00 0.00 C ATOM 852 OE1 GLU A 84 8.111 -11.271 -4.010 1.00 0.00 O ATOM 853 OE2 GLU A 84 7.077 -10.542 -5.807 1.00 0.00 O ATOM 0 H GLU A 84 7.810 -6.499 -2.271 1.00 0.00 H new ATOM 0 HA GLU A 84 5.310 -7.418 -3.324 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.797 -8.370 -3.435 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.325 -9.190 -1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.735 -10.512 -3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 84 5.488 -9.365 -4.327 1.00 0.00 H new ATOM 860 N CYS A 85 3.979 -8.223 -1.390 1.00 0.00 N ATOM 861 CA CYS A 85 3.132 -8.546 -0.249 1.00 0.00 C ATOM 862 C CYS A 85 3.713 -9.711 0.548 1.00 0.00 C ATOM 863 O CYS A 85 4.123 -10.731 -0.006 1.00 0.00 O ATOM 864 CB CYS A 85 1.717 -8.891 -0.719 1.00 0.00 C ATOM 865 SG CYS A 85 0.437 -8.683 0.560 1.00 0.00 S ATOM 0 H CYS A 85 3.509 -8.279 -2.293 1.00 0.00 H new ATOM 0 HA CYS A 85 3.089 -7.671 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.467 -8.263 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.703 -9.924 -1.067 1.00 0.00 H new ATOM 0 HG CYS A 85 -0.724 -8.996 0.067 1.00 0.00 H new ATOM 870 N PRO A 86 3.750 -9.556 1.880 1.00 0.00 N ATOM 871 CA PRO A 86 4.278 -10.584 2.782 1.00 0.00 C ATOM 872 C PRO A 86 3.378 -11.813 2.851 1.00 0.00 C ATOM 873 O PRO A 86 3.832 -12.939 2.656 1.00 0.00 O ATOM 874 CB PRO A 86 4.323 -9.877 4.138 1.00 0.00 C ATOM 875 CG PRO A 86 3.286 -8.811 4.044 1.00 0.00 C ATOM 876 CD PRO A 86 3.278 -8.366 2.608 1.00 0.00 C ATOM 0 HA PRO A 86 5.246 -10.960 2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.107 -10.569 4.952 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.309 -9.454 4.332 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.308 -9.191 4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.520 -7.979 4.709 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.281 -8.067 2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.935 -7.511 2.449 1.00 0.00 H new ATOM 884 N GLY A 87 2.097 -11.588 3.130 1.00 0.00 N ATOM 885 CA GLY A 87 1.153 -12.687 3.219 1.00 0.00 C ATOM 886 C GLY A 87 0.941 -13.378 1.887 1.00 0.00 C ATOM 887 O GLY A 87 1.641 -14.336 1.558 1.00 0.00 O ATOM 0 H GLY A 87 1.697 -10.665 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.513 -13.413 3.948 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.198 -12.313 3.587 1.00 0.00 H new ATOM 891 N ALA A 88 -0.029 -12.894 1.118 1.00 0.00 N ATOM 892 CA ALA A 88 -0.332 -13.471 -0.185 1.00 0.00 C ATOM 893 C ALA A 88 0.933 -13.988 -0.863 1.00 0.00 C ATOM 894 O ALA A 88 2.025 -13.469 -0.640 1.00 0.00 O ATOM 895 CB ALA A 88 -1.025 -12.446 -1.069 1.00 0.00 C ATOM 0 H ALA A 88 -0.619 -12.103 1.376 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.004 -14.316 -0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.245 -12.892 -2.039 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.954 -12.127 -0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.373 -11.583 -1.206 1.00 0.00 H new