USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=15 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 36 HIS : no HE2:sc= -1.46 K(o=-6.4,f=-8) USER MOD Set 1.2: A 66 CYS SG : rot -148:sc= -1.7 USER MOD Set 1.3: A 69 CYS SG : rot -94:sc= -1.81! USER MOD Set 1.4: A 85 CYS SG : rot 108:sc= -1.45 USER MOD Set 2.1: A 49 CYS SG : rot 154:sc= -4.05 USER MOD Set 2.2: A 51 HIS :FLIP no HD1:sc= -0.156 F(o=-9.2,f=-8.4) USER MOD Set 2.3: A 52 CYS SG : rot -52:sc= -0.602 USER MOD Set 2.4: A 74 HIS : no HE2:sc= -2.28! K(o=-8.4!,f=-10) USER MOD Set 2.5: A 77 CYS SG : rot -96:sc= -1.32 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=-0.048) USER MOD Single : A 47 THR OG1 : rot 145:sc= 0.0124 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0082 USER MOD Single : A 65 GLN : amide:sc= -0.0306 K(o=-0.031,f=-0.82) USER MOD Single : A 67 GLN : amide:sc= -0.0529 X(o=-0.053,f=-0.01) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -8.07! C(o=-8.1!,f=-12!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.290 -7.862 -7.988 1.00 0.00 N ATOM 60 CA GLY A 35 0.216 -6.817 -6.985 1.00 0.00 C ATOM 61 C GLY A 35 -0.505 -7.268 -5.730 1.00 0.00 C ATOM 62 O GLY A 35 -0.742 -8.461 -5.536 1.00 0.00 O ATOM 0 HA2 GLY A 35 1.224 -6.495 -6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.297 -5.951 -7.404 1.00 0.00 H new ATOM 66 N HIS A 36 -0.855 -6.312 -4.874 1.00 0.00 N ATOM 67 CA HIS A 36 -1.553 -6.618 -3.631 1.00 0.00 C ATOM 68 C HIS A 36 -3.051 -6.772 -3.872 1.00 0.00 C ATOM 69 O HIS A 36 -3.568 -6.369 -4.915 1.00 0.00 O ATOM 70 CB HIS A 36 -1.301 -5.519 -2.597 1.00 0.00 C ATOM 71 CG HIS A 36 0.097 -5.510 -2.061 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.393 -5.703 -0.728 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.284 -5.332 -2.686 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.701 -5.642 -0.556 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.265 -5.418 -1.729 1.00 0.00 N ATOM 0 H HIS A 36 -0.667 -5.320 -5.019 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.166 -7.563 -3.249 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.514 -4.550 -3.049 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.998 -5.644 -1.769 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -0.292 -5.867 0.010 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.432 -5.155 -3.741 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.221 -5.756 0.384 1.00 0.00 H new ATOM 83 N LYS A 37 -3.745 -7.359 -2.902 1.00 0.00 N ATOM 84 CA LYS A 37 -5.184 -7.566 -3.008 1.00 0.00 C ATOM 85 C LYS A 37 -5.945 -6.288 -2.670 1.00 0.00 C ATOM 86 O LYS A 37 -6.523 -6.165 -1.591 1.00 0.00 O ATOM 87 CB LYS A 37 -5.627 -8.697 -2.077 1.00 0.00 C ATOM 88 CG LYS A 37 -5.089 -10.060 -2.477 1.00 0.00 C ATOM 89 CD LYS A 37 -5.834 -10.623 -3.676 1.00 0.00 C ATOM 90 CE LYS A 37 -5.572 -12.112 -3.845 1.00 0.00 C ATOM 91 NZ LYS A 37 -6.472 -12.721 -4.863 1.00 0.00 N ATOM 0 H LYS A 37 -3.333 -7.700 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.411 -7.841 -4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.300 -8.470 -1.062 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.716 -8.736 -2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.028 -9.979 -2.712 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.177 -10.748 -1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.904 -10.452 -3.554 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.527 -10.094 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.534 -12.267 -4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.711 -12.616 -2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.262 -13.736 -4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.462 -12.596 -4.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.321 -12.257 -5.782 1.00 0.00 H new ATOM 105 N PHE A 38 -5.941 -5.339 -3.601 1.00 0.00 N ATOM 106 CA PHE A 38 -6.631 -4.070 -3.401 1.00 0.00 C ATOM 107 C PHE A 38 -8.131 -4.225 -3.632 1.00 0.00 C ATOM 108 O PHE A 38 -8.561 -4.826 -4.617 1.00 0.00 O ATOM 109 CB PHE A 38 -6.066 -3.005 -4.343 1.00 0.00 C ATOM 110 CG PHE A 38 -4.678 -2.560 -3.981 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.449 -1.828 -2.828 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.601 -2.874 -4.795 1.00 0.00 C ATOM 113 CE1 PHE A 38 -3.173 -1.417 -2.491 1.00 0.00 C ATOM 114 CE2 PHE A 38 -2.323 -2.467 -4.464 1.00 0.00 C ATOM 115 CZ PHE A 38 -2.108 -1.737 -3.311 1.00 0.00 C ATOM 0 H PHE A 38 -5.468 -5.425 -4.501 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.470 -3.756 -2.370 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.059 -3.397 -5.360 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.729 -2.140 -4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.278 -1.575 -2.184 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.763 -3.443 -5.698 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.009 -0.847 -1.589 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.492 -2.719 -5.106 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.110 -1.417 -3.051 1.00 0.00 H new ATOM 125 N THR A 39 -8.924 -3.679 -2.716 1.00 0.00 N ATOM 126 CA THR A 39 -10.376 -3.757 -2.817 1.00 0.00 C ATOM 127 C THR A 39 -11.022 -2.411 -2.507 1.00 0.00 C ATOM 128 O THR A 39 -10.935 -1.914 -1.384 1.00 0.00 O ATOM 129 CB THR A 39 -10.949 -4.821 -1.862 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.373 -4.691 -1.782 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.344 -4.684 -0.473 1.00 0.00 C ATOM 0 H THR A 39 -8.585 -3.178 -1.895 1.00 0.00 H new ATOM 0 HA THR A 39 -10.607 -4.039 -3.844 1.00 0.00 H new ATOM 0 HB THR A 39 -10.695 -5.805 -2.256 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.730 -5.372 -1.174 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.764 -5.446 0.184 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.263 -4.812 -0.533 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.571 -3.696 -0.073 1.00 0.00 H new ATOM 139 N ALA A 40 -11.671 -1.827 -3.509 1.00 0.00 N ATOM 140 CA ALA A 40 -12.334 -0.540 -3.342 1.00 0.00 C ATOM 141 C ALA A 40 -13.234 -0.541 -2.111 1.00 0.00 C ATOM 142 O ALA A 40 -14.069 -1.430 -1.942 1.00 0.00 O ATOM 143 CB ALA A 40 -13.139 -0.195 -4.586 1.00 0.00 C ATOM 0 H ALA A 40 -11.752 -2.225 -4.445 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.566 0.220 -3.197 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.629 0.769 -4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.473 -0.143 -5.447 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.893 -0.964 -4.756 1.00 0.00 H new ATOM 149 N ARG A 41 -13.057 0.458 -1.253 1.00 0.00 N ATOM 150 CA ARG A 41 -13.852 0.570 -0.036 1.00 0.00 C ATOM 151 C ARG A 41 -13.939 2.022 0.425 1.00 0.00 C ATOM 152 O ARG A 41 -12.923 2.707 0.550 1.00 0.00 O ATOM 153 CB ARG A 41 -13.249 -0.293 1.074 1.00 0.00 C ATOM 154 CG ARG A 41 -11.956 0.267 1.646 1.00 0.00 C ATOM 155 CD ARG A 41 -11.359 -0.665 2.689 1.00 0.00 C ATOM 156 NE ARG A 41 -11.858 -0.376 4.031 1.00 0.00 N ATOM 157 CZ ARG A 41 -11.901 -1.274 5.008 1.00 0.00 C ATOM 158 NH1 ARG A 41 -11.477 -2.512 4.795 1.00 0.00 N ATOM 159 NH2 ARG A 41 -12.369 -0.935 6.203 1.00 0.00 N ATOM 0 H ARG A 41 -12.370 1.202 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.859 0.216 -0.256 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.977 -0.397 1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.061 -1.293 0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.238 0.422 0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.147 1.242 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.594 -1.697 2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.273 -0.573 2.678 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.192 0.567 4.228 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.116 -2.777 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.511 -3.199 5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.696 0.016 6.372 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.402 -1.626 6.953 1.00 0.00 H new ATOM 173 N PHE A 42 -15.159 2.486 0.674 1.00 0.00 N ATOM 174 CA PHE A 42 -15.379 3.857 1.119 1.00 0.00 C ATOM 175 C PHE A 42 -14.597 4.147 2.397 1.00 0.00 C ATOM 176 O PHE A 42 -14.561 3.328 3.316 1.00 0.00 O ATOM 177 CB PHE A 42 -16.871 4.106 1.355 1.00 0.00 C ATOM 178 CG PHE A 42 -17.643 4.357 0.091 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.664 3.413 -0.923 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.348 5.537 -0.083 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.374 3.640 -2.087 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.061 5.769 -1.245 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.072 4.820 -2.248 1.00 0.00 C ATOM 0 H PHE A 42 -16.010 1.933 0.575 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.024 4.527 0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.299 3.244 1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -16.988 4.962 2.019 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.119 2.488 -0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.341 6.284 0.697 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.383 2.895 -2.869 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.609 6.692 -1.368 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.626 5.001 -3.157 1.00 0.00 H new ATOM 193 N PHE A 43 -13.969 5.318 2.446 1.00 0.00 N ATOM 194 CA PHE A 43 -13.185 5.716 3.610 1.00 0.00 C ATOM 195 C PHE A 43 -13.727 7.007 4.215 1.00 0.00 C ATOM 196 O PHE A 43 -13.861 8.021 3.528 1.00 0.00 O ATOM 197 CB PHE A 43 -11.716 5.898 3.223 1.00 0.00 C ATOM 198 CG PHE A 43 -10.896 4.650 3.379 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.891 3.953 4.576 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.128 4.174 2.328 1.00 0.00 C ATOM 201 CE1 PHE A 43 -10.137 2.804 4.723 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.373 3.025 2.469 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.377 2.340 3.668 1.00 0.00 C ATOM 0 H PHE A 43 -13.988 6.007 1.694 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.262 4.926 4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.660 6.233 2.187 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.282 6.687 3.837 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.484 4.312 5.405 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.119 4.707 1.389 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.142 2.270 5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.780 2.663 1.642 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.787 1.443 3.780 1.00 0.00 H new ATOM 213 N LYS A 44 -14.039 6.963 5.506 1.00 0.00 N ATOM 214 CA LYS A 44 -14.567 8.128 6.206 1.00 0.00 C ATOM 215 C LYS A 44 -13.435 9.021 6.706 1.00 0.00 C ATOM 216 O LYS A 44 -13.526 10.247 6.641 1.00 0.00 O ATOM 217 CB LYS A 44 -15.441 7.689 7.382 1.00 0.00 C ATOM 218 CG LYS A 44 -16.650 6.868 6.968 1.00 0.00 C ATOM 219 CD LYS A 44 -16.339 5.381 6.962 1.00 0.00 C ATOM 220 CE LYS A 44 -17.559 4.558 6.578 1.00 0.00 C ATOM 221 NZ LYS A 44 -17.827 4.613 5.115 1.00 0.00 N ATOM 0 H LYS A 44 -13.935 6.132 6.089 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.174 8.699 5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -14.836 7.105 8.075 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.780 8.573 7.922 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.476 7.065 7.651 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.977 7.176 5.975 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.528 5.181 6.261 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.990 5.077 7.949 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -17.408 3.522 6.881 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -18.430 4.925 7.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -18.666 4.040 4.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.996 5.599 4.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.006 4.239 4.597 1.00 0.00 H new ATOM 235 N GLN A 45 -12.371 8.398 7.202 1.00 0.00 N ATOM 236 CA GLN A 45 -11.222 9.138 7.711 1.00 0.00 C ATOM 237 C GLN A 45 -10.101 9.181 6.678 1.00 0.00 C ATOM 238 O GLN A 45 -9.983 8.309 5.817 1.00 0.00 O ATOM 239 CB GLN A 45 -10.714 8.502 9.006 1.00 0.00 C ATOM 240 CG GLN A 45 -10.186 7.088 8.824 1.00 0.00 C ATOM 241 CD GLN A 45 -9.284 6.651 9.961 1.00 0.00 C ATOM 242 OE1 GLN A 45 -9.553 6.937 11.128 1.00 0.00 O ATOM 243 NE2 GLN A 45 -8.205 5.953 9.627 1.00 0.00 N ATOM 0 H GLN A 45 -12.281 7.384 7.262 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.541 10.160 7.916 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.922 9.126 9.421 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -11.524 8.487 9.736 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.026 6.398 8.746 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.636 7.028 7.885 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.020 5.738 8.647 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.561 5.632 10.350 1.00 0.00 H new ATOM 252 N PRO A 46 -9.258 10.221 6.763 1.00 0.00 N ATOM 253 CA PRO A 46 -8.131 10.403 5.843 1.00 0.00 C ATOM 254 C PRO A 46 -7.032 9.367 6.060 1.00 0.00 C ATOM 255 O PRO A 46 -6.079 9.604 6.803 1.00 0.00 O ATOM 256 CB PRO A 46 -7.619 11.805 6.183 1.00 0.00 C ATOM 257 CG PRO A 46 -8.035 12.028 7.596 1.00 0.00 C ATOM 258 CD PRO A 46 -9.338 11.297 7.764 1.00 0.00 C ATOM 0 HA PRO A 46 -8.431 10.285 4.802 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.536 11.868 6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.050 12.555 5.520 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.283 11.650 8.289 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.154 13.091 7.805 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.448 10.900 8.773 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.191 11.951 7.584 1.00 0.00 H new ATOM 266 N THR A 47 -7.171 8.218 5.406 1.00 0.00 N ATOM 267 CA THR A 47 -6.191 7.147 5.527 1.00 0.00 C ATOM 268 C THR A 47 -4.793 7.637 5.171 1.00 0.00 C ATOM 269 O THR A 47 -4.633 8.677 4.532 1.00 0.00 O ATOM 270 CB THR A 47 -6.550 5.953 4.622 1.00 0.00 C ATOM 271 OG1 THR A 47 -7.910 5.562 4.842 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.628 4.773 4.893 1.00 0.00 C ATOM 0 H THR A 47 -7.953 8.006 4.787 1.00 0.00 H new ATOM 0 HA THR A 47 -6.205 6.823 6.568 1.00 0.00 H new ATOM 0 HB THR A 47 -6.425 6.262 3.584 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.306 5.265 3.996 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.900 3.942 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.596 5.065 4.696 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.726 4.466 5.934 1.00 0.00 H new ATOM 280 N PHE A 48 -3.782 6.883 5.589 1.00 0.00 N ATOM 281 CA PHE A 48 -2.395 7.241 5.314 1.00 0.00 C ATOM 282 C PHE A 48 -1.790 6.311 4.267 1.00 0.00 C ATOM 283 O PHE A 48 -1.774 5.092 4.438 1.00 0.00 O ATOM 284 CB PHE A 48 -1.568 7.187 6.600 1.00 0.00 C ATOM 285 CG PHE A 48 -0.149 7.646 6.420 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.127 8.936 5.995 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.908 6.788 6.675 1.00 0.00 C ATOM 288 CE1 PHE A 48 1.432 9.360 5.828 1.00 0.00 C ATOM 289 CE2 PHE A 48 2.215 7.206 6.510 1.00 0.00 C ATOM 290 CZ PHE A 48 2.477 8.495 6.086 1.00 0.00 C ATOM 0 H PHE A 48 -3.897 6.020 6.120 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.379 8.258 4.922 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.048 7.806 7.358 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.566 6.165 6.978 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.686 9.617 5.792 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.708 5.780 7.007 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.634 10.368 5.496 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.030 6.527 6.712 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.497 8.825 5.957 1.00 0.00 H new ATOM 300 N CYS A 49 -1.294 6.896 3.182 1.00 0.00 N ATOM 301 CA CYS A 49 -0.688 6.122 2.105 1.00 0.00 C ATOM 302 C CYS A 49 0.721 5.673 2.483 1.00 0.00 C ATOM 303 O CYS A 49 1.621 6.496 2.651 1.00 0.00 O ATOM 304 CB CYS A 49 -0.644 6.947 0.817 1.00 0.00 C ATOM 305 SG CYS A 49 -0.179 5.992 -0.663 1.00 0.00 S ATOM 0 H CYS A 49 -1.300 7.904 3.025 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.301 5.236 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.623 7.397 0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.065 7.765 0.946 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.674 6.563 -1.721 1.00 0.00 H new ATOM 310 N SER A 50 0.903 4.363 2.615 1.00 0.00 N ATOM 311 CA SER A 50 2.201 3.805 2.977 1.00 0.00 C ATOM 312 C SER A 50 3.121 3.736 1.761 1.00 0.00 C ATOM 313 O SER A 50 3.932 2.818 1.633 1.00 0.00 O ATOM 314 CB SER A 50 2.029 2.410 3.580 1.00 0.00 C ATOM 315 OG SER A 50 1.295 2.465 4.791 1.00 0.00 O ATOM 0 H SER A 50 0.169 3.669 2.477 1.00 0.00 H new ATOM 0 HA SER A 50 2.657 4.460 3.719 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.515 1.764 2.869 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.008 1.967 3.764 1.00 0.00 H new ATOM 0 HG SER A 50 1.197 1.561 5.156 1.00 0.00 H new ATOM 321 N HIS A 51 2.987 4.713 0.870 1.00 0.00 N ATOM 322 CA HIS A 51 3.806 4.764 -0.337 1.00 0.00 C ATOM 323 C HIS A 51 4.345 6.173 -0.567 1.00 0.00 C ATOM 324 O HIS A 51 5.512 6.352 -0.917 1.00 0.00 O ATOM 325 CB HIS A 51 2.993 4.312 -1.550 1.00 0.00 C ATOM 326 CG HIS A 51 3.727 4.451 -2.848 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.036 5.549 -3.577 1.00 0.00 N flip ATOM 328 CD2 HIS A 51 4.235 3.375 -3.545 1.00 0.00 C flip ATOM 329 CE1 HIS A 51 4.719 5.120 -4.689 1.00 0.00 C flip ATOM 330 NE2 HIS A 51 4.826 3.804 -4.645 1.00 0.00 N flip ATOM 0 H HIS A 51 2.320 5.479 0.960 1.00 0.00 H new ATOM 0 HA HIS A 51 4.650 4.088 -0.203 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.704 3.270 -1.415 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.073 4.894 -1.598 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.161 2.342 -3.239 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.106 5.755 -5.472 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.287 3.219 -5.342 1.00 0.00 H new ATOM 338 N CYS A 52 3.489 7.169 -0.369 1.00 0.00 N ATOM 339 CA CYS A 52 3.878 8.561 -0.557 1.00 0.00 C ATOM 340 C CYS A 52 3.648 9.367 0.719 1.00 0.00 C ATOM 341 O CYS A 52 3.402 10.572 0.670 1.00 0.00 O ATOM 342 CB CYS A 52 3.091 9.182 -1.713 1.00 0.00 C ATOM 343 SG CYS A 52 1.286 9.183 -1.467 1.00 0.00 S ATOM 0 H CYS A 52 2.520 7.038 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 52 4.941 8.585 -0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.428 10.208 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.322 8.638 -2.629 1.00 0.00 H new ATOM 0 HG CYS A 52 0.889 7.983 -1.165 1.00 0.00 H new ATOM 348 N THR A 53 3.732 8.692 1.861 1.00 0.00 N ATOM 349 CA THR A 53 3.532 9.343 3.150 1.00 0.00 C ATOM 350 C THR A 53 2.554 10.506 3.033 1.00 0.00 C ATOM 351 O THR A 53 2.782 11.580 3.590 1.00 0.00 O ATOM 352 CB THR A 53 4.862 9.862 3.729 1.00 0.00 C ATOM 353 OG1 THR A 53 5.531 10.679 2.762 1.00 0.00 O ATOM 354 CG2 THR A 53 5.764 8.705 4.133 1.00 0.00 C ATOM 0 H THR A 53 3.937 7.695 1.920 1.00 0.00 H new ATOM 0 HA THR A 53 3.119 8.591 3.823 1.00 0.00 H new ATOM 0 HB THR A 53 4.640 10.456 4.615 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.375 11.006 3.138 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.697 9.096 4.539 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.264 8.101 4.890 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.978 8.089 3.260 1.00 0.00 H new ATOM 362 N ASP A 54 1.464 10.285 2.306 1.00 0.00 N ATOM 363 CA ASP A 54 0.449 11.315 2.118 1.00 0.00 C ATOM 364 C ASP A 54 -0.927 10.804 2.532 1.00 0.00 C ATOM 365 O ASP A 54 -1.174 9.598 2.549 1.00 0.00 O ATOM 366 CB ASP A 54 0.419 11.771 0.658 1.00 0.00 C ATOM 367 CG ASP A 54 -0.550 12.913 0.428 1.00 0.00 C ATOM 368 OD1 ASP A 54 -0.151 14.080 0.625 1.00 0.00 O ATOM 369 OD2 ASP A 54 -1.709 12.640 0.050 1.00 0.00 O ATOM 0 H ASP A 54 1.261 9.402 1.837 1.00 0.00 H new ATOM 0 HA ASP A 54 0.707 12.164 2.751 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.420 12.081 0.357 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.141 10.929 0.023 1.00 0.00 H new ATOM 374 N PHE A 55 -1.820 11.730 2.868 1.00 0.00 N ATOM 375 CA PHE A 55 -3.171 11.373 3.284 1.00 0.00 C ATOM 376 C PHE A 55 -4.088 11.209 2.076 1.00 0.00 C ATOM 377 O PHE A 55 -4.011 11.977 1.116 1.00 0.00 O ATOM 378 CB PHE A 55 -3.735 12.439 4.226 1.00 0.00 C ATOM 379 CG PHE A 55 -2.907 12.647 5.461 1.00 0.00 C ATOM 380 CD1 PHE A 55 -2.569 11.576 6.273 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.467 13.913 5.812 1.00 0.00 C ATOM 382 CE1 PHE A 55 -1.808 11.764 7.411 1.00 0.00 C ATOM 383 CE2 PHE A 55 -1.705 14.108 6.948 1.00 0.00 C ATOM 384 CZ PHE A 55 -1.374 13.032 7.748 1.00 0.00 C ATOM 0 H PHE A 55 -1.632 12.732 2.860 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.122 10.420 3.811 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.813 13.383 3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.746 12.155 4.520 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -2.904 10.583 6.013 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.723 14.758 5.190 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -1.553 10.921 8.036 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.369 15.100 7.210 1.00 0.00 H new ATOM 0 HZ PHE A 55 -0.777 13.181 8.636 1.00 0.00 H new ATOM 394 N ILE A 56 -4.954 10.203 2.129 1.00 0.00 N ATOM 395 CA ILE A 56 -5.885 9.938 1.040 1.00 0.00 C ATOM 396 C ILE A 56 -7.216 10.647 1.270 1.00 0.00 C ATOM 397 O ILE A 56 -8.191 10.032 1.703 1.00 0.00 O ATOM 398 CB ILE A 56 -6.142 8.429 0.873 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.836 7.699 0.551 1.00 0.00 C ATOM 400 CG2 ILE A 56 -7.175 8.184 -0.217 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.839 6.244 0.963 1.00 0.00 C ATOM 0 H ILE A 56 -5.030 9.558 2.915 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.424 10.322 0.130 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.534 8.037 1.812 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.648 7.764 -0.521 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.012 8.208 1.051 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.345 7.113 -0.323 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -8.110 8.675 0.051 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.810 8.588 -1.161 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.882 5.791 0.704 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.996 6.171 2.039 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.641 5.720 0.443 1.00 0.00 H new ATOM 509 N GLY A 63 -8.820 5.216 -1.802 1.00 0.00 N ATOM 510 CA GLY A 63 -8.011 4.476 -0.851 1.00 0.00 C ATOM 511 C GLY A 63 -8.256 2.982 -0.920 1.00 0.00 C ATOM 512 O GLY A 63 -9.301 2.496 -0.485 1.00 0.00 O ATOM 0 HA2 GLY A 63 -6.957 4.677 -1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.226 4.830 0.157 1.00 0.00 H new ATOM 516 N LEU A 64 -7.293 2.251 -1.469 1.00 0.00 N ATOM 517 CA LEU A 64 -7.410 0.802 -1.595 1.00 0.00 C ATOM 518 C LEU A 64 -6.515 0.093 -0.583 1.00 0.00 C ATOM 519 O LEU A 64 -5.290 0.117 -0.702 1.00 0.00 O ATOM 520 CB LEU A 64 -7.043 0.363 -3.014 1.00 0.00 C ATOM 521 CG LEU A 64 -7.684 1.160 -4.150 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.914 0.955 -5.446 1.00 0.00 C ATOM 523 CD2 LEU A 64 -9.142 0.763 -4.325 1.00 0.00 C ATOM 0 H LEU A 64 -6.422 2.637 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.445 0.526 -1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.960 0.421 -3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.319 -0.685 -3.131 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.646 2.218 -3.892 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.385 1.530 -6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.885 1.291 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.920 -0.103 -5.709 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.581 1.341 -5.138 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.204 -0.300 -4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.687 0.963 -3.402 1.00 0.00 H new ATOM 535 N GLN A 65 -7.135 -0.537 0.408 1.00 0.00 N ATOM 536 CA GLN A 65 -6.394 -1.254 1.439 1.00 0.00 C ATOM 537 C GLN A 65 -6.215 -2.721 1.061 1.00 0.00 C ATOM 538 O GLN A 65 -7.120 -3.344 0.505 1.00 0.00 O ATOM 539 CB GLN A 65 -7.115 -1.146 2.784 1.00 0.00 C ATOM 540 CG GLN A 65 -6.244 -1.520 3.973 1.00 0.00 C ATOM 541 CD GLN A 65 -6.660 -0.812 5.247 1.00 0.00 C ATOM 542 OE1 GLN A 65 -7.769 -0.285 5.344 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.772 -0.796 6.233 1.00 0.00 N ATOM 0 H GLN A 65 -8.148 -0.566 0.519 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.408 -0.797 1.526 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.473 -0.125 2.914 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -7.993 -1.792 2.769 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.292 -2.598 4.129 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.206 -1.276 3.749 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.865 -1.245 6.110 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -5.997 -0.334 7.114 1.00 0.00 H new ATOM 552 N CYS A 66 -5.043 -3.267 1.366 1.00 0.00 N ATOM 553 CA CYS A 66 -4.745 -4.660 1.058 1.00 0.00 C ATOM 554 C CYS A 66 -5.282 -5.585 2.146 1.00 0.00 C ATOM 555 O CYS A 66 -5.072 -5.347 3.335 1.00 0.00 O ATOM 556 CB CYS A 66 -3.236 -4.859 0.904 1.00 0.00 C ATOM 557 SG CYS A 66 -2.732 -6.597 0.693 1.00 0.00 S ATOM 0 H CYS A 66 -4.284 -2.765 1.827 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.236 -4.911 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.891 -4.285 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.735 -4.451 1.782 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.563 -6.779 1.233 1.00 0.00 H new ATOM 562 N GLN A 67 -5.975 -6.640 1.730 1.00 0.00 N ATOM 563 CA GLN A 67 -6.542 -7.600 2.670 1.00 0.00 C ATOM 564 C GLN A 67 -5.499 -8.629 3.093 1.00 0.00 C ATOM 565 O GLN A 67 -5.827 -9.780 3.379 1.00 0.00 O ATOM 566 CB GLN A 67 -7.747 -8.306 2.045 1.00 0.00 C ATOM 567 CG GLN A 67 -8.777 -7.351 1.464 1.00 0.00 C ATOM 568 CD GLN A 67 -10.141 -7.994 1.301 1.00 0.00 C ATOM 569 OE1 GLN A 67 -10.771 -8.397 2.279 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.605 -8.091 0.060 1.00 0.00 N ATOM 0 H GLN A 67 -6.157 -6.852 0.749 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.868 -7.054 3.556 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.398 -8.974 1.258 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.226 -8.928 2.801 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.865 -6.479 2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.430 -6.993 0.495 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.049 -7.744 -0.721 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.518 -8.513 -0.112 1.00 0.00 H new ATOM 579 N VAL A 68 -4.239 -8.206 3.132 1.00 0.00 N ATOM 580 CA VAL A 68 -3.147 -9.089 3.521 1.00 0.00 C ATOM 581 C VAL A 68 -2.219 -8.409 4.521 1.00 0.00 C ATOM 582 O VAL A 68 -2.043 -8.884 5.644 1.00 0.00 O ATOM 583 CB VAL A 68 -2.325 -9.539 2.299 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.314 -10.603 2.696 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.243 -10.048 1.198 1.00 0.00 C ATOM 0 H VAL A 68 -3.950 -7.256 2.899 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.600 -9.964 3.987 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.777 -8.678 1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.743 -10.908 1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.636 -10.198 3.447 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.837 -11.467 3.107 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.645 -10.362 0.342 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.820 -10.896 1.568 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.922 -9.252 0.894 1.00 0.00 H new ATOM 595 N CYS A 69 -1.629 -7.293 4.108 1.00 0.00 N ATOM 596 CA CYS A 69 -0.718 -6.545 4.966 1.00 0.00 C ATOM 597 C CYS A 69 -1.288 -5.168 5.294 1.00 0.00 C ATOM 598 O CYS A 69 -0.543 -4.226 5.565 1.00 0.00 O ATOM 599 CB CYS A 69 0.647 -6.397 4.292 1.00 0.00 C ATOM 600 SG CYS A 69 0.566 -5.793 2.575 1.00 0.00 S ATOM 0 H CYS A 69 -1.766 -6.886 3.183 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.597 -7.100 5.896 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.258 -5.711 4.879 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.152 -7.363 4.303 1.00 0.00 H new ATOM 0 HG CYS A 69 0.551 -6.805 1.759 1.00 0.00 H new ATOM 605 N SER A 70 -2.612 -5.060 5.268 1.00 0.00 N ATOM 606 CA SER A 70 -3.282 -3.798 5.559 1.00 0.00 C ATOM 607 C SER A 70 -2.568 -2.634 4.877 1.00 0.00 C ATOM 608 O SER A 70 -2.567 -1.511 5.381 1.00 0.00 O ATOM 609 CB SER A 70 -3.338 -3.562 7.070 1.00 0.00 C ATOM 610 OG SER A 70 -4.340 -4.361 7.674 1.00 0.00 O ATOM 0 H SER A 70 -3.242 -5.831 5.048 1.00 0.00 H new ATOM 0 HA SER A 70 -4.298 -3.857 5.170 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.369 -3.792 7.513 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.538 -2.509 7.270 1.00 0.00 H new ATOM 0 HG SER A 70 -4.354 -4.193 8.639 1.00 0.00 H new ATOM 616 N PHE A 71 -1.962 -2.912 3.728 1.00 0.00 N ATOM 617 CA PHE A 71 -1.243 -1.890 2.976 1.00 0.00 C ATOM 618 C PHE A 71 -2.196 -1.101 2.082 1.00 0.00 C ATOM 619 O PHE A 71 -2.608 -1.575 1.024 1.00 0.00 O ATOM 620 CB PHE A 71 -0.143 -2.530 2.127 1.00 0.00 C ATOM 621 CG PHE A 71 0.876 -1.547 1.626 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.942 -1.167 2.425 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.768 -1.004 0.356 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.881 -0.262 1.967 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.704 -0.099 -0.108 1.00 0.00 C ATOM 626 CZ PHE A 71 2.763 0.272 0.698 1.00 0.00 C ATOM 0 H PHE A 71 -1.954 -3.836 3.297 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.788 -1.203 3.689 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.361 -3.295 2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.599 -3.034 1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.040 -1.583 3.417 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -0.057 -1.291 -0.279 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.706 0.028 2.601 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.608 0.318 -1.100 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.497 0.978 0.337 1.00 0.00 H new ATOM 636 N VAL A 72 -2.543 0.106 2.518 1.00 0.00 N ATOM 637 CA VAL A 72 -3.447 0.962 1.758 1.00 0.00 C ATOM 638 C VAL A 72 -2.697 2.128 1.125 1.00 0.00 C ATOM 639 O VAL A 72 -1.913 2.809 1.786 1.00 0.00 O ATOM 640 CB VAL A 72 -4.576 1.515 2.648 1.00 0.00 C ATOM 641 CG1 VAL A 72 -4.001 2.332 3.795 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.545 2.348 1.823 1.00 0.00 C ATOM 0 H VAL A 72 -2.212 0.513 3.393 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.883 0.345 0.972 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.125 0.674 3.072 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.814 2.714 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.351 1.701 4.401 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.426 3.167 3.395 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.336 2.731 2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -5.012 3.183 1.369 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.983 1.728 1.041 1.00 0.00 H new ATOM 652 N VAL A 73 -2.943 2.353 -0.162 1.00 0.00 N ATOM 653 CA VAL A 73 -2.292 3.439 -0.886 1.00 0.00 C ATOM 654 C VAL A 73 -3.176 3.954 -2.016 1.00 0.00 C ATOM 655 O VAL A 73 -4.009 3.221 -2.551 1.00 0.00 O ATOM 656 CB VAL A 73 -0.939 2.991 -1.471 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.033 2.633 -0.357 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.132 1.817 -2.419 1.00 0.00 C ATOM 0 H VAL A 73 -3.588 1.798 -0.724 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.122 4.241 -0.168 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.515 3.820 -2.037 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.983 2.319 -0.790 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.194 3.503 0.279 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.381 1.820 0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.166 1.513 -2.823 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.578 0.982 -1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.790 2.113 -3.236 1.00 0.00 H new ATOM 668 N HIS A 74 -2.990 5.220 -2.375 1.00 0.00 N ATOM 669 CA HIS A 74 -3.771 5.834 -3.444 1.00 0.00 C ATOM 670 C HIS A 74 -3.992 4.851 -4.589 1.00 0.00 C ATOM 671 O HIS A 74 -3.259 3.871 -4.729 1.00 0.00 O ATOM 672 CB HIS A 74 -3.068 7.089 -3.961 1.00 0.00 C ATOM 673 CG HIS A 74 -3.028 8.207 -2.965 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.870 8.617 -2.340 1.00 0.00 N ATOM 675 CD2 HIS A 74 -4.013 9.004 -2.489 1.00 0.00 C ATOM 676 CE1 HIS A 74 -2.144 9.616 -1.520 1.00 0.00 C ATOM 677 NE2 HIS A 74 -3.438 9.871 -1.592 1.00 0.00 N ATOM 0 H HIS A 74 -2.306 5.841 -1.942 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.743 6.113 -3.037 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.048 6.832 -4.248 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.575 7.434 -4.862 1.00 0.00 H new ATOM 0 HD1 HIS A 74 -0.945 8.212 -2.488 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -5.057 8.965 -2.763 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -1.431 10.136 -0.897 1.00 0.00 H new ATOM 685 N ARG A 75 -5.006 5.119 -5.406 1.00 0.00 N ATOM 686 CA ARG A 75 -5.323 4.257 -6.538 1.00 0.00 C ATOM 687 C ARG A 75 -4.150 4.181 -7.510 1.00 0.00 C ATOM 688 O ARG A 75 -3.723 3.094 -7.900 1.00 0.00 O ATOM 689 CB ARG A 75 -6.568 4.771 -7.264 1.00 0.00 C ATOM 690 CG ARG A 75 -7.873 4.321 -6.628 1.00 0.00 C ATOM 691 CD ARG A 75 -9.003 4.279 -7.645 1.00 0.00 C ATOM 692 NE ARG A 75 -10.262 3.842 -7.047 1.00 0.00 N ATOM 693 CZ ARG A 75 -11.456 4.213 -7.496 1.00 0.00 C ATOM 694 NH1 ARG A 75 -11.553 5.022 -8.541 1.00 0.00 N ATOM 695 NH2 ARG A 75 -12.556 3.774 -6.898 1.00 0.00 N ATOM 0 H ARG A 75 -5.622 5.926 -5.305 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.520 3.256 -6.155 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.541 5.860 -7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.541 4.430 -8.299 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.742 3.333 -6.187 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.137 5.000 -5.817 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.134 5.269 -8.082 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -8.734 3.604 -8.458 1.00 0.00 H new ATOM 0 HE ARG A 75 -10.222 3.218 -6.241 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -10.709 5.362 -9.003 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -12.471 5.305 -8.883 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -12.485 3.151 -6.093 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -13.473 4.059 -7.243 1.00 0.00 H new ATOM 709 N ARG A 76 -3.632 5.342 -7.897 1.00 0.00 N ATOM 710 CA ARG A 76 -2.509 5.407 -8.824 1.00 0.00 C ATOM 711 C ARG A 76 -1.251 4.816 -8.196 1.00 0.00 C ATOM 712 O ARG A 76 -0.465 4.146 -8.866 1.00 0.00 O ATOM 713 CB ARG A 76 -2.251 6.855 -9.245 1.00 0.00 C ATOM 714 CG ARG A 76 -2.023 7.798 -8.074 1.00 0.00 C ATOM 715 CD ARG A 76 -1.230 9.026 -8.494 1.00 0.00 C ATOM 716 NE ARG A 76 -1.493 10.170 -7.626 1.00 0.00 N ATOM 717 CZ ARG A 76 -2.188 11.236 -8.006 1.00 0.00 C ATOM 718 NH1 ARG A 76 -2.688 11.303 -9.232 1.00 0.00 N ATOM 719 NH2 ARG A 76 -2.385 12.238 -7.158 1.00 0.00 N ATOM 0 H ARG A 76 -3.972 6.251 -7.583 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.764 4.820 -9.706 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.380 6.885 -9.899 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.100 7.212 -9.828 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.984 8.107 -7.662 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.490 7.273 -7.281 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.165 8.794 -8.475 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -1.481 9.286 -9.522 1.00 0.00 H new ATOM 0 HE ARG A 76 -1.123 10.149 -6.676 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -2.539 10.535 -9.886 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -3.221 12.123 -9.521 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -2.002 12.190 -6.214 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -2.919 13.056 -7.451 1.00 0.00 H new ATOM 733 N CYS A 77 -1.065 5.070 -6.905 1.00 0.00 N ATOM 734 CA CYS A 77 0.098 4.565 -6.185 1.00 0.00 C ATOM 735 C CYS A 77 0.175 3.044 -6.275 1.00 0.00 C ATOM 736 O CYS A 77 1.262 2.465 -6.282 1.00 0.00 O ATOM 737 CB CYS A 77 0.045 4.999 -4.719 1.00 0.00 C ATOM 738 SG CYS A 77 0.542 6.729 -4.437 1.00 0.00 S ATOM 0 H CYS A 77 -1.705 5.623 -6.336 1.00 0.00 H new ATOM 0 HA CYS A 77 0.991 4.984 -6.648 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.969 4.858 -4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.693 4.346 -4.134 1.00 0.00 H new ATOM 0 HG CYS A 77 1.794 6.770 -4.088 1.00 0.00 H new ATOM 743 N HIS A 78 -0.987 2.401 -6.342 1.00 0.00 N ATOM 744 CA HIS A 78 -1.052 0.947 -6.432 1.00 0.00 C ATOM 745 C HIS A 78 -0.014 0.416 -7.416 1.00 0.00 C ATOM 746 O HIS A 78 1.001 -0.152 -7.015 1.00 0.00 O ATOM 747 CB HIS A 78 -2.452 0.504 -6.860 1.00 0.00 C ATOM 748 CG HIS A 78 -2.534 -0.945 -7.231 1.00 0.00 C ATOM 749 ND1 HIS A 78 -1.447 -1.794 -7.196 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.582 -1.695 -7.644 1.00 0.00 C ATOM 751 CE1 HIS A 78 -1.823 -3.002 -7.574 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.114 -2.970 -7.851 1.00 0.00 N ATOM 0 H HIS A 78 -1.896 2.864 -6.336 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.834 0.536 -5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.151 0.703 -6.048 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -2.771 1.107 -7.710 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.597 -1.355 -7.785 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.183 -3.869 -7.645 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -3.673 -3.763 -8.167 1.00 0.00 H new ATOM 760 N GLU A 79 -0.277 0.605 -8.706 1.00 0.00 N ATOM 761 CA GLU A 79 0.634 0.144 -9.746 1.00 0.00 C ATOM 762 C GLU A 79 2.079 0.489 -9.397 1.00 0.00 C ATOM 763 O GLU A 79 2.991 -0.307 -9.620 1.00 0.00 O ATOM 764 CB GLU A 79 0.261 0.765 -11.094 1.00 0.00 C ATOM 765 CG GLU A 79 0.542 2.256 -11.175 1.00 0.00 C ATOM 766 CD GLU A 79 0.434 2.794 -12.589 1.00 0.00 C ATOM 767 OE1 GLU A 79 -0.629 2.601 -13.216 1.00 0.00 O ATOM 768 OE2 GLU A 79 1.410 3.407 -13.068 1.00 0.00 O ATOM 0 H GLU A 79 -1.113 1.074 -9.055 1.00 0.00 H new ATOM 0 HA GLU A 79 0.545 -0.940 -9.816 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.813 0.256 -11.884 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -0.798 0.593 -11.283 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.159 2.789 -10.533 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.542 2.455 -10.790 1.00 0.00 H new ATOM 775 N PHE A 80 2.279 1.683 -8.848 1.00 0.00 N ATOM 776 CA PHE A 80 3.612 2.136 -8.468 1.00 0.00 C ATOM 777 C PHE A 80 4.205 1.236 -7.388 1.00 0.00 C ATOM 778 O PHE A 80 5.408 0.975 -7.372 1.00 0.00 O ATOM 779 CB PHE A 80 3.561 3.582 -7.972 1.00 0.00 C ATOM 780 CG PHE A 80 3.485 4.594 -9.080 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.565 4.800 -9.923 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.333 5.339 -9.278 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.498 5.729 -10.944 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.261 6.269 -10.297 1.00 0.00 C ATOM 785 CZ PHE A 80 3.345 6.466 -11.130 1.00 0.00 C ATOM 0 H PHE A 80 1.535 2.354 -8.656 1.00 0.00 H new ATOM 0 HA PHE A 80 4.251 2.085 -9.350 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.696 3.704 -7.320 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.446 3.782 -7.368 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.470 4.228 -9.781 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.483 5.191 -8.629 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.346 5.878 -11.596 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.357 6.842 -10.442 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.291 7.195 -11.925 1.00 0.00 H new ATOM 795 N VAL A 81 3.351 0.765 -6.484 1.00 0.00 N ATOM 796 CA VAL A 81 3.789 -0.105 -5.399 1.00 0.00 C ATOM 797 C VAL A 81 4.851 -1.088 -5.878 1.00 0.00 C ATOM 798 O VAL A 81 4.708 -1.711 -6.931 1.00 0.00 O ATOM 799 CB VAL A 81 2.609 -0.893 -4.801 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.105 -1.901 -3.776 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.595 0.057 -4.180 1.00 0.00 C ATOM 0 H VAL A 81 2.352 0.972 -6.482 1.00 0.00 H new ATOM 0 HA VAL A 81 4.214 0.539 -4.629 1.00 0.00 H new ATOM 0 HB VAL A 81 2.116 -1.441 -5.604 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.257 -2.448 -3.364 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.790 -2.600 -4.255 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.624 -1.378 -2.973 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.768 -0.516 -3.762 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.074 0.633 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.217 0.736 -4.944 1.00 0.00 H new ATOM 811 N THR A 82 5.919 -1.224 -5.098 1.00 0.00 N ATOM 812 CA THR A 82 7.007 -2.131 -5.442 1.00 0.00 C ATOM 813 C THR A 82 7.161 -3.228 -4.395 1.00 0.00 C ATOM 814 O THR A 82 7.350 -4.398 -4.729 1.00 0.00 O ATOM 815 CB THR A 82 8.343 -1.379 -5.581 1.00 0.00 C ATOM 816 OG1 THR A 82 8.615 -0.638 -4.386 1.00 0.00 O ATOM 817 CG2 THR A 82 8.311 -0.434 -6.773 1.00 0.00 C ATOM 0 H THR A 82 6.054 -0.717 -4.223 1.00 0.00 H new ATOM 0 HA THR A 82 6.751 -2.581 -6.401 1.00 0.00 H new ATOM 0 HB THR A 82 9.133 -2.113 -5.741 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.467 -0.164 -4.482 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.266 0.086 -6.851 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.133 -1.004 -7.685 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.511 0.294 -6.639 1.00 0.00 H new ATOM 825 N PHE A 83 7.077 -2.843 -3.126 1.00 0.00 N ATOM 826 CA PHE A 83 7.207 -3.795 -2.028 1.00 0.00 C ATOM 827 C PHE A 83 6.425 -5.072 -2.320 1.00 0.00 C ATOM 828 O PHE A 83 5.325 -5.026 -2.868 1.00 0.00 O ATOM 829 CB PHE A 83 6.715 -3.169 -0.721 1.00 0.00 C ATOM 830 CG PHE A 83 6.424 -4.177 0.353 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.437 -4.962 0.878 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.136 -4.338 0.839 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.172 -5.890 1.868 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.865 -5.265 1.828 1.00 0.00 C ATOM 835 CZ PHE A 83 5.885 -6.042 2.342 1.00 0.00 C ATOM 0 H PHE A 83 6.920 -1.879 -2.832 1.00 0.00 H new ATOM 0 HA PHE A 83 8.261 -4.051 -1.925 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.467 -2.469 -0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.812 -2.592 -0.921 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.446 -4.848 0.510 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.335 -3.733 0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 83 7.971 -6.495 2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.857 -5.382 2.198 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.675 -6.768 3.114 1.00 0.00 H new ATOM 845 N GLU A 84 7.002 -6.210 -1.949 1.00 0.00 N ATOM 846 CA GLU A 84 6.360 -7.500 -2.172 1.00 0.00 C ATOM 847 C GLU A 84 5.503 -7.896 -0.972 1.00 0.00 C ATOM 848 O GLU A 84 6.004 -8.033 0.144 1.00 0.00 O ATOM 849 CB GLU A 84 7.411 -8.579 -2.440 1.00 0.00 C ATOM 850 CG GLU A 84 7.887 -8.621 -3.882 1.00 0.00 C ATOM 851 CD GLU A 84 9.026 -7.656 -4.149 1.00 0.00 C ATOM 852 OE1 GLU A 84 9.786 -7.359 -3.204 1.00 0.00 O ATOM 853 OE2 GLU A 84 9.157 -7.199 -5.304 1.00 0.00 O ATOM 0 H GLU A 84 7.913 -6.265 -1.493 1.00 0.00 H new ATOM 0 HA GLU A 84 5.713 -7.409 -3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 84 8.268 -8.409 -1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.997 -9.552 -2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 84 8.209 -9.634 -4.125 1.00 0.00 H new ATOM 0 HG3 GLU A 84 7.053 -8.385 -4.543 1.00 0.00 H new ATOM 860 N CYS A 85 4.209 -8.078 -1.212 1.00 0.00 N ATOM 861 CA CYS A 85 3.281 -8.457 -0.153 1.00 0.00 C ATOM 862 C CYS A 85 3.831 -9.625 0.660 1.00 0.00 C ATOM 863 O CYS A 85 4.321 -10.616 0.118 1.00 0.00 O ATOM 864 CB CYS A 85 1.922 -8.831 -0.747 1.00 0.00 C ATOM 865 SG CYS A 85 0.550 -8.792 0.451 1.00 0.00 S ATOM 0 H CYS A 85 3.779 -7.969 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 85 3.157 -7.601 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.695 -8.148 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.988 -9.831 -1.175 1.00 0.00 H new ATOM 0 HG CYS A 85 -0.207 -7.763 0.211 1.00 0.00 H new ATOM 870 N PRO A 86 3.750 -9.508 1.994 1.00 0.00 N ATOM 871 CA PRO A 86 4.234 -10.544 2.911 1.00 0.00 C ATOM 872 C PRO A 86 3.372 -11.802 2.871 1.00 0.00 C ATOM 873 O PRO A 86 3.886 -12.915 2.771 1.00 0.00 O ATOM 874 CB PRO A 86 4.139 -9.875 4.284 1.00 0.00 C ATOM 875 CG PRO A 86 3.079 -8.840 4.129 1.00 0.00 C ATOM 876 CD PRO A 86 3.179 -8.354 2.710 1.00 0.00 C ATOM 0 HA PRO A 86 5.239 -10.879 2.653 1.00 0.00 H new ATOM 0 HB2 PRO A 86 3.878 -10.596 5.058 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.090 -9.427 4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.093 -9.259 4.330 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.227 -8.021 4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.204 -8.076 2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.819 -7.475 2.630 1.00 0.00 H new ATOM 884 N GLY A 87 2.058 -11.616 2.949 1.00 0.00 N ATOM 885 CA GLY A 87 1.146 -12.745 2.919 1.00 0.00 C ATOM 886 C GLY A 87 1.090 -13.410 1.558 1.00 0.00 C ATOM 887 O GLY A 87 1.510 -14.556 1.403 1.00 0.00 O ATOM 0 H GLY A 87 1.609 -10.704 3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.455 -13.477 3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.147 -12.409 3.197 1.00 0.00 H new ATOM 891 N ALA A 88 0.570 -12.689 0.570 1.00 0.00 N ATOM 892 CA ALA A 88 0.461 -13.216 -0.784 1.00 0.00 C ATOM 893 C ALA A 88 1.796 -13.774 -1.265 1.00 0.00 C ATOM 894 O ALA A 88 2.858 -13.277 -0.892 1.00 0.00 O ATOM 895 CB ALA A 88 -0.034 -12.135 -1.733 1.00 0.00 C ATOM 0 H ALA A 88 0.218 -11.738 0.682 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.261 -14.032 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.111 -12.543 -2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.014 -11.786 -1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 88 0.667 -11.301 -1.732 1.00 0.00 H new