USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=14 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 155:sc= 0.124 USER MOD Set 1.2: A 51 HIS : no HD1:sc= -0.247 X(o=-3.7,f=-3.5) USER MOD Set 1.3: A 52 CYS SG : rot -47:sc= -0.611 USER MOD Set 1.4: A 74 HIS : no HD1:sc= -1.4 K(o=-3.7,f=-10!) USER MOD Set 1.5: A 77 CYS SG : rot 133:sc= -1.53 USER MOD Set 2.1: A 36 HIS : +bothHN:sc= -1.84 K(o=-9.9,f=-11) USER MOD Set 2.2: A 66 CYS SG : rot 30:sc= -2.61 USER MOD Set 2.3: A 69 CYS SG : rot 1:sc= -1.49! USER MOD Set 2.4: A 85 CYS SG : rot 55:sc= -3.99 USER MOD Set 3.1: A 65 GLN :FLIP amide:sc= -4.63! C(o=-7.2!,f=-4.6!) USER MOD Set 3.2: A 70 SER OG : rot 180:sc=-0.00884 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= -0.0347 X(o=-0.035,f=0) USER MOD Single : A 47 THR OG1 : rot 150:sc= 0.162 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0826 USER MOD Single : A 67 GLN : amide:sc= 0.114 X(o=0.11,f=-0.0056) USER MOD Single : A 78 HIS : no HD1:sc= -3.42! C(o=-3.4!,f=-6.4!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.029 -7.804 -8.051 1.00 0.00 N ATOM 60 CA GLY A 35 -0.173 -6.754 -7.070 1.00 0.00 C ATOM 61 C GLY A 35 -0.968 -7.229 -5.869 1.00 0.00 C ATOM 62 O GLY A 35 -1.653 -8.250 -5.933 1.00 0.00 O ATOM 0 HA2 GLY A 35 0.795 -6.381 -6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.692 -5.918 -7.538 1.00 0.00 H new ATOM 66 N HIS A 36 -0.877 -6.486 -4.770 1.00 0.00 N ATOM 67 CA HIS A 36 -1.593 -6.838 -3.549 1.00 0.00 C ATOM 68 C HIS A 36 -3.083 -7.015 -3.825 1.00 0.00 C ATOM 69 O HIS A 36 -3.549 -6.799 -4.944 1.00 0.00 O ATOM 70 CB HIS A 36 -1.385 -5.761 -2.483 1.00 0.00 C ATOM 71 CG HIS A 36 0.040 -5.619 -2.046 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.469 -5.915 -0.770 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.138 -5.211 -2.726 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.769 -5.693 -0.682 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.199 -5.266 -1.855 1.00 0.00 N ATOM 0 H HIS A 36 -0.315 -5.638 -4.700 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.194 -7.784 -3.183 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.734 -4.804 -2.872 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.001 -5.997 -1.615 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -0.124 -6.253 -0.012 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.173 -4.900 -3.760 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.376 -5.836 0.200 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.163 -5.017 -2.078 1.00 0.00 H new ATOM 83 N LYS A 37 -3.827 -7.412 -2.798 1.00 0.00 N ATOM 84 CA LYS A 37 -5.265 -7.619 -2.928 1.00 0.00 C ATOM 85 C LYS A 37 -6.016 -6.295 -2.829 1.00 0.00 C ATOM 86 O LYS A 37 -7.091 -6.223 -2.234 1.00 0.00 O ATOM 87 CB LYS A 37 -5.762 -8.582 -1.848 1.00 0.00 C ATOM 88 CG LYS A 37 -5.153 -9.970 -1.943 1.00 0.00 C ATOM 89 CD LYS A 37 -6.032 -11.012 -1.273 1.00 0.00 C ATOM 90 CE LYS A 37 -5.393 -12.392 -1.315 1.00 0.00 C ATOM 91 NZ LYS A 37 -5.826 -13.239 -0.171 1.00 0.00 N ATOM 0 H LYS A 37 -3.458 -7.597 -1.865 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.457 -8.053 -3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.537 -8.162 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.847 -8.665 -1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.009 -10.234 -2.991 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.168 -9.969 -1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.213 -10.725 -0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.002 -11.044 -1.769 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.655 -12.885 -2.251 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.308 -12.290 -1.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.369 -14.171 -0.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.554 -12.781 0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.859 -13.358 -0.198 1.00 0.00 H new ATOM 105 N PHE A 38 -5.444 -5.250 -3.417 1.00 0.00 N ATOM 106 CA PHE A 38 -6.060 -3.928 -3.396 1.00 0.00 C ATOM 107 C PHE A 38 -7.519 -4.002 -3.836 1.00 0.00 C ATOM 108 O PHE A 38 -7.839 -4.585 -4.873 1.00 0.00 O ATOM 109 CB PHE A 38 -5.289 -2.968 -4.303 1.00 0.00 C ATOM 110 CG PHE A 38 -3.890 -2.691 -3.832 1.00 0.00 C ATOM 111 CD1 PHE A 38 -3.664 -2.077 -2.611 1.00 0.00 C ATOM 112 CD2 PHE A 38 -2.800 -3.045 -4.611 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.378 -1.822 -2.174 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.512 -2.793 -4.180 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.300 -2.179 -2.961 1.00 0.00 C ATOM 0 H PHE A 38 -4.554 -5.293 -3.914 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.026 -3.554 -2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.249 -3.385 -5.309 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.834 -2.027 -4.369 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.503 -1.794 -1.993 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.959 -3.523 -5.566 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.216 -1.344 -1.219 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.671 -3.076 -4.796 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.294 -1.978 -2.624 1.00 0.00 H new ATOM 125 N THR A 39 -8.402 -3.406 -3.041 1.00 0.00 N ATOM 126 CA THR A 39 -9.827 -3.404 -3.347 1.00 0.00 C ATOM 127 C THR A 39 -10.468 -2.072 -2.975 1.00 0.00 C ATOM 128 O THR A 39 -10.482 -1.683 -1.807 1.00 0.00 O ATOM 129 CB THR A 39 -10.562 -4.538 -2.607 1.00 0.00 C ATOM 130 OG1 THR A 39 -11.978 -4.348 -2.702 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.149 -4.586 -1.143 1.00 0.00 C ATOM 0 H THR A 39 -8.155 -2.918 -2.180 1.00 0.00 H new ATOM 0 HA THR A 39 -9.919 -3.561 -4.422 1.00 0.00 H new ATOM 0 HB THR A 39 -10.290 -5.484 -3.076 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.438 -5.074 -2.230 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.681 -5.394 -0.641 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.075 -4.760 -1.073 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.395 -3.638 -0.664 1.00 0.00 H new ATOM 139 N ALA A 40 -10.997 -1.375 -3.975 1.00 0.00 N ATOM 140 CA ALA A 40 -11.642 -0.087 -3.753 1.00 0.00 C ATOM 141 C ALA A 40 -12.815 -0.220 -2.787 1.00 0.00 C ATOM 142 O ALA A 40 -13.716 -1.031 -2.999 1.00 0.00 O ATOM 143 CB ALA A 40 -12.108 0.505 -5.074 1.00 0.00 C ATOM 0 H ALA A 40 -10.991 -1.681 -4.948 1.00 0.00 H new ATOM 0 HA ALA A 40 -10.910 0.585 -3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -12.588 1.467 -4.893 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.251 0.646 -5.732 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -12.820 -0.172 -5.545 1.00 0.00 H new ATOM 149 N ARG A 41 -12.796 0.581 -1.727 1.00 0.00 N ATOM 150 CA ARG A 41 -13.858 0.551 -0.728 1.00 0.00 C ATOM 151 C ARG A 41 -14.106 1.944 -0.157 1.00 0.00 C ATOM 152 O ARG A 41 -13.270 2.838 -0.288 1.00 0.00 O ATOM 153 CB ARG A 41 -13.498 -0.418 0.400 1.00 0.00 C ATOM 154 CG ARG A 41 -12.205 -0.066 1.117 1.00 0.00 C ATOM 155 CD ARG A 41 -12.234 -0.513 2.570 1.00 0.00 C ATOM 156 NE ARG A 41 -11.869 -1.919 2.717 1.00 0.00 N ATOM 157 CZ ARG A 41 -12.432 -2.736 3.600 1.00 0.00 C ATOM 158 NH1 ARG A 41 -13.381 -2.289 4.411 1.00 0.00 N ATOM 159 NH2 ARG A 41 -12.045 -4.003 3.674 1.00 0.00 N ATOM 0 H ARG A 41 -12.057 1.259 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.771 0.209 -1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -14.312 -0.437 1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.413 -1.424 -0.010 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.365 -0.537 0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.043 1.011 1.070 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.548 0.102 3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.232 -0.353 2.979 1.00 0.00 H new ATOM 0 HE ARG A 41 -11.142 -2.294 2.108 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -13.680 -1.315 4.358 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -13.812 -2.919 5.088 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -11.315 -4.350 3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.478 -4.630 4.352 1.00 0.00 H new ATOM 173 N PHE A 42 -15.260 2.121 0.478 1.00 0.00 N ATOM 174 CA PHE A 42 -15.620 3.405 1.068 1.00 0.00 C ATOM 175 C PHE A 42 -14.841 3.648 2.357 1.00 0.00 C ATOM 176 O PHE A 42 -14.898 2.847 3.291 1.00 0.00 O ATOM 177 CB PHE A 42 -17.123 3.458 1.349 1.00 0.00 C ATOM 178 CG PHE A 42 -17.942 3.864 0.157 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.807 3.201 -1.052 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.846 4.910 0.246 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.559 3.572 -2.150 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.601 5.286 -0.849 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.457 4.617 -2.049 1.00 0.00 C ATOM 0 H PHE A 42 -15.962 1.391 0.597 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.363 4.189 0.356 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.455 2.478 1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.308 4.159 2.163 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.105 2.384 -1.137 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.962 5.437 1.181 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.445 3.046 -3.086 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -20.303 6.102 -0.766 1.00 0.00 H new ATOM 0 HZ PHE A 42 -20.045 4.910 -2.906 1.00 0.00 H new ATOM 193 N PHE A 43 -14.112 4.758 2.401 1.00 0.00 N ATOM 194 CA PHE A 43 -13.320 5.107 3.574 1.00 0.00 C ATOM 195 C PHE A 43 -13.975 6.243 4.355 1.00 0.00 C ATOM 196 O PHE A 43 -13.821 7.416 4.014 1.00 0.00 O ATOM 197 CB PHE A 43 -11.904 5.509 3.158 1.00 0.00 C ATOM 198 CG PHE A 43 -10.943 4.356 3.110 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.762 3.540 4.215 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.220 4.087 1.959 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.879 2.478 4.174 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.336 3.026 1.911 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.164 2.221 3.020 1.00 0.00 C ATOM 0 H PHE A 43 -14.053 5.432 1.637 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.267 4.230 4.219 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.943 5.981 2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.527 6.257 3.856 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.318 3.736 5.120 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.349 4.714 1.089 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.748 1.850 5.043 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.780 2.826 1.007 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.472 1.392 2.985 1.00 0.00 H new ATOM 213 N LYS A 44 -14.708 5.887 5.404 1.00 0.00 N ATOM 214 CA LYS A 44 -15.387 6.874 6.235 1.00 0.00 C ATOM 215 C LYS A 44 -14.391 7.872 6.818 1.00 0.00 C ATOM 216 O LYS A 44 -14.637 9.078 6.821 1.00 0.00 O ATOM 217 CB LYS A 44 -16.151 6.181 7.365 1.00 0.00 C ATOM 218 CG LYS A 44 -17.249 7.037 7.971 1.00 0.00 C ATOM 219 CD LYS A 44 -18.570 6.846 7.246 1.00 0.00 C ATOM 220 CE LYS A 44 -19.735 7.396 8.054 1.00 0.00 C ATOM 221 NZ LYS A 44 -20.913 7.699 7.195 1.00 0.00 N ATOM 0 H LYS A 44 -14.847 4.921 5.699 1.00 0.00 H new ATOM 0 HA LYS A 44 -16.093 7.417 5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.590 5.259 6.984 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.447 5.899 8.148 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.371 6.782 9.024 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.958 8.087 7.929 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -18.530 7.345 6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -18.729 5.785 7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -20.020 6.673 8.819 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.421 8.302 8.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -21.685 8.072 7.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -20.649 8.408 6.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -21.229 6.830 6.720 1.00 0.00 H new ATOM 235 N GLN A 45 -13.266 7.361 7.308 1.00 0.00 N ATOM 236 CA GLN A 45 -12.234 8.209 7.892 1.00 0.00 C ATOM 237 C GLN A 45 -11.076 8.405 6.919 1.00 0.00 C ATOM 238 O GLN A 45 -10.821 7.578 6.044 1.00 0.00 O ATOM 239 CB GLN A 45 -11.721 7.597 9.197 1.00 0.00 C ATOM 240 CG GLN A 45 -10.698 6.492 8.990 1.00 0.00 C ATOM 241 CD GLN A 45 -10.224 5.883 10.296 1.00 0.00 C ATOM 242 OE1 GLN A 45 -9.028 5.863 10.586 1.00 0.00 O ATOM 243 NE2 GLN A 45 -11.163 5.384 11.091 1.00 0.00 N ATOM 0 H GLN A 45 -13.046 6.365 7.312 1.00 0.00 H new ATOM 0 HA GLN A 45 -12.675 9.183 8.104 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -11.276 8.383 9.807 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -12.566 7.198 9.758 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.133 5.711 8.366 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.841 6.892 8.448 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -12.143 5.422 10.810 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.905 4.962 11.983 1.00 0.00 H new ATOM 252 N PRO A 46 -10.357 9.527 7.073 1.00 0.00 N ATOM 253 CA PRO A 46 -9.214 9.859 6.217 1.00 0.00 C ATOM 254 C PRO A 46 -8.020 8.944 6.464 1.00 0.00 C ATOM 255 O PRO A 46 -7.380 9.010 7.514 1.00 0.00 O ATOM 256 CB PRO A 46 -8.877 11.298 6.617 1.00 0.00 C ATOM 257 CG PRO A 46 -9.383 11.431 8.012 1.00 0.00 C ATOM 258 CD PRO A 46 -10.605 10.558 8.095 1.00 0.00 C ATOM 0 HA PRO A 46 -9.449 9.740 5.159 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -7.804 11.482 6.566 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.356 12.016 5.952 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.628 11.115 8.732 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.628 12.468 8.241 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -10.720 10.121 9.087 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -11.515 11.120 7.886 1.00 0.00 H new ATOM 266 N THR A 47 -7.724 8.089 5.490 1.00 0.00 N ATOM 267 CA THR A 47 -6.607 7.159 5.602 1.00 0.00 C ATOM 268 C THR A 47 -5.331 7.762 5.026 1.00 0.00 C ATOM 269 O THR A 47 -5.381 8.639 4.164 1.00 0.00 O ATOM 270 CB THR A 47 -6.906 5.832 4.879 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.125 5.268 5.376 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.768 4.842 5.073 1.00 0.00 C ATOM 0 H THR A 47 -8.243 8.021 4.614 1.00 0.00 H new ATOM 0 HA THR A 47 -6.465 6.961 6.664 1.00 0.00 H new ATOM 0 HB THR A 47 -7.009 6.039 3.814 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.561 4.754 4.665 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.002 3.913 4.554 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.847 5.262 4.668 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.638 4.641 6.136 1.00 0.00 H new ATOM 280 N PHE A 48 -4.188 7.284 5.507 1.00 0.00 N ATOM 281 CA PHE A 48 -2.897 7.777 5.039 1.00 0.00 C ATOM 282 C PHE A 48 -2.292 6.825 4.012 1.00 0.00 C ATOM 283 O PHE A 48 -2.648 5.647 3.954 1.00 0.00 O ATOM 284 CB PHE A 48 -1.937 7.951 6.217 1.00 0.00 C ATOM 285 CG PHE A 48 -0.752 8.818 5.902 1.00 0.00 C ATOM 286 CD1 PHE A 48 -0.927 10.104 5.415 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.538 8.349 6.092 1.00 0.00 C ATOM 288 CE1 PHE A 48 0.161 10.903 5.123 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.630 9.144 5.802 1.00 0.00 C ATOM 290 CZ PHE A 48 1.442 10.423 5.318 1.00 0.00 C ATOM 0 H PHE A 48 -4.129 6.557 6.220 1.00 0.00 H new ATOM 0 HA PHE A 48 -3.056 8.744 4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.480 8.383 7.057 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.585 6.970 6.536 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.926 10.486 5.262 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.692 7.350 6.471 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.011 11.902 4.742 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.630 8.765 5.954 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.294 11.047 5.092 1.00 0.00 H new ATOM 300 N CYS A 49 -1.375 7.343 3.202 1.00 0.00 N ATOM 301 CA CYS A 49 -0.719 6.542 2.175 1.00 0.00 C ATOM 302 C CYS A 49 0.645 6.056 2.654 1.00 0.00 C ATOM 303 O CYS A 49 1.571 6.848 2.832 1.00 0.00 O ATOM 304 CB CYS A 49 -0.561 7.354 0.888 1.00 0.00 C ATOM 305 SG CYS A 49 0.113 6.405 -0.512 1.00 0.00 S ATOM 0 H CYS A 49 -1.069 8.315 3.237 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.345 5.673 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.533 7.758 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.093 8.204 1.085 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.259 6.956 -1.629 1.00 0.00 H new ATOM 310 N SER A 50 0.763 4.748 2.859 1.00 0.00 N ATOM 311 CA SER A 50 2.013 4.155 3.320 1.00 0.00 C ATOM 312 C SER A 50 2.974 3.939 2.155 1.00 0.00 C ATOM 313 O SER A 50 3.696 2.942 2.107 1.00 0.00 O ATOM 314 CB SER A 50 1.742 2.825 4.026 1.00 0.00 C ATOM 315 OG SER A 50 2.723 2.563 5.014 1.00 0.00 O ATOM 0 H SER A 50 0.008 4.078 2.713 1.00 0.00 H new ATOM 0 HA SER A 50 2.475 4.845 4.026 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.755 2.849 4.487 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.733 2.017 3.295 1.00 0.00 H new ATOM 0 HG SER A 50 2.527 1.708 5.451 1.00 0.00 H new ATOM 321 N HIS A 51 2.977 4.881 1.216 1.00 0.00 N ATOM 322 CA HIS A 51 3.850 4.795 0.050 1.00 0.00 C ATOM 323 C HIS A 51 4.542 6.129 -0.210 1.00 0.00 C ATOM 324 O HIS A 51 5.765 6.192 -0.339 1.00 0.00 O ATOM 325 CB HIS A 51 3.049 4.373 -1.182 1.00 0.00 C ATOM 326 CG HIS A 51 3.830 4.445 -2.458 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.470 3.356 -3.011 1.00 0.00 N ATOM 328 CD2 HIS A 51 4.072 5.484 -3.291 1.00 0.00 C ATOM 329 CE1 HIS A 51 5.073 3.722 -4.128 1.00 0.00 C ATOM 330 NE2 HIS A 51 4.846 5.009 -4.320 1.00 0.00 N ATOM 0 H HIS A 51 2.385 5.712 1.240 1.00 0.00 H new ATOM 0 HA HIS A 51 4.614 4.044 0.252 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.692 3.353 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.168 5.010 -1.268 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.721 6.498 -3.169 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.652 3.079 -4.774 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.190 5.561 -5.106 1.00 0.00 H new ATOM 338 N CYS A 52 3.751 7.195 -0.287 1.00 0.00 N ATOM 339 CA CYS A 52 4.287 8.528 -0.534 1.00 0.00 C ATOM 340 C CYS A 52 4.047 9.441 0.666 1.00 0.00 C ATOM 341 O CYS A 52 3.925 10.657 0.520 1.00 0.00 O ATOM 342 CB CYS A 52 3.648 9.134 -1.785 1.00 0.00 C ATOM 343 SG CYS A 52 1.835 9.286 -1.695 1.00 0.00 S ATOM 0 H CYS A 52 2.737 7.161 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 52 5.362 8.437 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.077 10.121 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.908 8.519 -2.647 1.00 0.00 H new ATOM 0 HG CYS A 52 1.328 8.174 -1.253 1.00 0.00 H new ATOM 348 N THR A 53 3.981 8.844 1.852 1.00 0.00 N ATOM 349 CA THR A 53 3.756 9.602 3.077 1.00 0.00 C ATOM 350 C THR A 53 2.837 10.792 2.825 1.00 0.00 C ATOM 351 O THR A 53 3.186 11.933 3.130 1.00 0.00 O ATOM 352 CB THR A 53 5.081 10.108 3.677 1.00 0.00 C ATOM 353 OG1 THR A 53 5.847 10.782 2.672 1.00 0.00 O ATOM 354 CG2 THR A 53 5.891 8.955 4.250 1.00 0.00 C ATOM 0 H THR A 53 4.080 7.838 1.990 1.00 0.00 H new ATOM 0 HA THR A 53 3.282 8.924 3.786 1.00 0.00 H new ATOM 0 HB THR A 53 4.847 10.803 4.483 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.687 11.102 3.061 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.822 9.337 4.668 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.317 8.461 5.034 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.115 8.239 3.459 1.00 0.00 H new ATOM 362 N ASP A 54 1.662 10.520 2.269 1.00 0.00 N ATOM 363 CA ASP A 54 0.692 11.569 1.978 1.00 0.00 C ATOM 364 C ASP A 54 -0.714 11.136 2.380 1.00 0.00 C ATOM 365 O ASP A 54 -0.962 9.958 2.636 1.00 0.00 O ATOM 366 CB ASP A 54 0.724 11.925 0.491 1.00 0.00 C ATOM 367 CG ASP A 54 1.857 12.872 0.146 1.00 0.00 C ATOM 368 OD1 ASP A 54 2.252 13.668 1.023 1.00 0.00 O ATOM 369 OD2 ASP A 54 2.348 12.817 -1.001 1.00 0.00 O ATOM 0 H ASP A 54 1.358 9.581 2.011 1.00 0.00 H new ATOM 0 HA ASP A 54 0.962 12.450 2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.826 11.012 -0.096 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.225 12.381 0.209 1.00 0.00 H new ATOM 374 N PHE A 55 -1.631 12.097 2.435 1.00 0.00 N ATOM 375 CA PHE A 55 -3.012 11.815 2.808 1.00 0.00 C ATOM 376 C PHE A 55 -3.834 11.412 1.587 1.00 0.00 C ATOM 377 O PHE A 55 -3.661 11.964 0.500 1.00 0.00 O ATOM 378 CB PHE A 55 -3.641 13.038 3.479 1.00 0.00 C ATOM 379 CG PHE A 55 -3.919 14.167 2.529 1.00 0.00 C ATOM 380 CD1 PHE A 55 -2.911 15.042 2.159 1.00 0.00 C ATOM 381 CD2 PHE A 55 -5.188 14.352 2.005 1.00 0.00 C ATOM 382 CE1 PHE A 55 -3.164 16.083 1.285 1.00 0.00 C ATOM 383 CE2 PHE A 55 -5.447 15.391 1.130 1.00 0.00 C ATOM 384 CZ PHE A 55 -4.433 16.256 0.769 1.00 0.00 C ATOM 0 H PHE A 55 -1.442 13.077 2.226 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.009 10.983 3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.573 12.740 3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.976 13.392 4.267 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.916 14.910 2.558 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -5.984 13.677 2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.370 16.760 1.006 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -6.441 15.526 0.730 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.632 17.067 0.084 1.00 0.00 H new ATOM 394 N ILE A 56 -4.727 10.447 1.775 1.00 0.00 N ATOM 395 CA ILE A 56 -5.576 9.970 0.690 1.00 0.00 C ATOM 396 C ILE A 56 -6.860 10.788 0.597 1.00 0.00 C ATOM 397 O ILE A 56 -7.279 11.183 -0.491 1.00 0.00 O ATOM 398 CB ILE A 56 -5.939 8.484 0.870 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.672 7.627 0.890 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.875 8.030 -0.239 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.893 6.236 1.443 1.00 0.00 C ATOM 0 H ILE A 56 -4.882 9.980 2.668 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.006 10.087 -0.232 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.452 8.363 1.824 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.280 7.548 -0.124 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.912 8.130 1.487 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.123 6.978 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.788 8.625 -0.211 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.386 8.162 -1.204 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.953 5.685 1.427 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.256 6.306 2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.630 5.714 0.832 1.00 0.00 H new ATOM 509 N GLY A 63 -8.681 5.156 -1.261 1.00 0.00 N ATOM 510 CA GLY A 63 -7.488 4.331 -1.303 1.00 0.00 C ATOM 511 C GLY A 63 -7.808 2.854 -1.408 1.00 0.00 C ATOM 512 O GLY A 63 -8.976 2.467 -1.475 1.00 0.00 O ATOM 0 HA2 GLY A 63 -6.874 4.628 -2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -6.896 4.508 -0.405 1.00 0.00 H new ATOM 516 N LEU A 64 -6.770 2.025 -1.423 1.00 0.00 N ATOM 517 CA LEU A 64 -6.946 0.580 -1.523 1.00 0.00 C ATOM 518 C LEU A 64 -6.194 -0.138 -0.407 1.00 0.00 C ATOM 519 O LEU A 64 -4.966 -0.220 -0.427 1.00 0.00 O ATOM 520 CB LEU A 64 -6.462 0.080 -2.884 1.00 0.00 C ATOM 521 CG LEU A 64 -6.953 0.864 -4.101 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.182 0.455 -5.347 1.00 0.00 C ATOM 523 CD2 LEU A 64 -8.447 0.654 -4.304 1.00 0.00 C ATOM 0 H LEU A 64 -5.798 2.328 -1.367 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.009 0.360 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.372 0.091 -2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -6.771 -0.959 -2.998 1.00 0.00 H new ATOM 0 HG LEU A 64 -6.776 1.924 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -6.546 1.024 -6.203 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.121 0.657 -5.201 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.326 -0.610 -5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -8.779 1.220 -5.175 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.647 -0.406 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -8.986 0.998 -3.421 1.00 0.00 H new ATOM 535 N GLN A 65 -6.939 -0.659 0.563 1.00 0.00 N ATOM 536 CA GLN A 65 -6.342 -1.372 1.686 1.00 0.00 C ATOM 537 C GLN A 65 -6.216 -2.861 1.380 1.00 0.00 C ATOM 538 O GLN A 65 -7.215 -3.549 1.171 1.00 0.00 O ATOM 539 CB GLN A 65 -7.178 -1.168 2.950 1.00 0.00 C ATOM 540 CG GLN A 65 -6.694 -1.983 4.138 1.00 0.00 C ATOM 541 CD GLN A 65 -5.667 -1.245 4.973 1.00 0.00 C ATOM 542 OE1 GLN A 65 -4.448 -1.141 4.456 1.00 0.00 O flip ATOM 543 NE2 GLN A 65 -5.965 -0.774 6.071 1.00 0.00 N flip ATOM 0 H GLN A 65 -7.957 -0.601 0.594 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.343 -0.968 1.851 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.167 -0.111 3.216 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.214 -1.432 2.737 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -7.546 -2.245 4.765 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -6.262 -2.918 3.781 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -6.914 -0.877 6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -5.263 -0.280 6.622 1.00 0.00 H new ATOM 552 N CYS A 66 -4.981 -3.352 1.356 1.00 0.00 N ATOM 553 CA CYS A 66 -4.723 -4.759 1.075 1.00 0.00 C ATOM 554 C CYS A 66 -5.253 -5.644 2.200 1.00 0.00 C ATOM 555 O CYS A 66 -5.063 -5.346 3.379 1.00 0.00 O ATOM 556 CB CYS A 66 -3.224 -4.997 0.887 1.00 0.00 C ATOM 557 SG CYS A 66 -2.760 -6.754 0.755 1.00 0.00 S ATOM 0 H CYS A 66 -4.143 -2.796 1.528 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.243 -5.021 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.895 -4.477 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.689 -4.553 1.726 1.00 0.00 H new ATOM 0 HG CYS A 66 -3.741 -7.423 0.226 1.00 0.00 H new ATOM 562 N GLN A 67 -5.916 -6.733 1.826 1.00 0.00 N ATOM 563 CA GLN A 67 -6.473 -7.661 2.804 1.00 0.00 C ATOM 564 C GLN A 67 -5.429 -8.683 3.241 1.00 0.00 C ATOM 565 O GLN A 67 -5.759 -9.826 3.559 1.00 0.00 O ATOM 566 CB GLN A 67 -7.693 -8.377 2.221 1.00 0.00 C ATOM 567 CG GLN A 67 -8.772 -7.431 1.719 1.00 0.00 C ATOM 568 CD GLN A 67 -9.400 -6.619 2.834 1.00 0.00 C ATOM 569 OE1 GLN A 67 -10.341 -7.067 3.490 1.00 0.00 O ATOM 570 NE2 GLN A 67 -8.882 -5.416 3.055 1.00 0.00 N ATOM 0 H GLN A 67 -6.081 -6.995 0.854 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.781 -7.087 3.678 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.370 -9.016 1.399 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.119 -9.029 2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.342 -6.755 0.980 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -9.547 -8.006 1.212 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -8.102 -5.084 2.487 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -9.264 -4.824 3.792 1.00 0.00 H new ATOM 579 N VAL A 68 -4.167 -8.265 3.253 1.00 0.00 N ATOM 580 CA VAL A 68 -3.074 -9.144 3.651 1.00 0.00 C ATOM 581 C VAL A 68 -2.125 -8.438 4.613 1.00 0.00 C ATOM 582 O VAL A 68 -1.951 -8.864 5.756 1.00 0.00 O ATOM 583 CB VAL A 68 -2.277 -9.636 2.429 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.238 -10.665 2.849 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.214 -10.211 1.378 1.00 0.00 C ATOM 0 H VAL A 68 -3.876 -7.323 2.992 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.523 -10.002 4.152 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.755 -8.785 1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.684 -11.002 1.973 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.548 -10.215 3.563 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.736 -11.517 3.313 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.634 -10.554 0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.765 -11.050 1.802 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.916 -9.442 1.056 1.00 0.00 H new ATOM 595 N CYS A 69 -1.512 -7.357 4.145 1.00 0.00 N ATOM 596 CA CYS A 69 -0.579 -6.591 4.962 1.00 0.00 C ATOM 597 C CYS A 69 -1.159 -5.223 5.312 1.00 0.00 C ATOM 598 O CYS A 69 -0.423 -4.286 5.621 1.00 0.00 O ATOM 599 CB CYS A 69 0.753 -6.420 4.230 1.00 0.00 C ATOM 600 SG CYS A 69 0.593 -5.764 2.538 1.00 0.00 S ATOM 0 H CYS A 69 -1.645 -6.991 3.202 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.409 -7.142 5.887 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.390 -5.751 4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.259 -7.385 4.188 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.661 -5.542 2.275 1.00 0.00 H new ATOM 605 N SER A 70 -2.483 -5.116 5.259 1.00 0.00 N ATOM 606 CA SER A 70 -3.161 -3.863 5.567 1.00 0.00 C ATOM 607 C SER A 70 -2.411 -2.678 4.967 1.00 0.00 C ATOM 608 O SER A 70 -2.260 -1.636 5.606 1.00 0.00 O ATOM 609 CB SER A 70 -3.291 -3.686 7.081 1.00 0.00 C ATOM 610 OG SER A 70 -4.361 -2.816 7.403 1.00 0.00 O ATOM 0 H SER A 70 -3.107 -5.882 5.006 1.00 0.00 H new ATOM 0 HA SER A 70 -4.158 -3.901 5.127 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.453 -4.656 7.551 1.00 0.00 H new ATOM 0 HB3 SER A 70 -2.360 -3.288 7.485 1.00 0.00 H new ATOM 0 HG SER A 70 -4.424 -2.721 8.376 1.00 0.00 H new ATOM 616 N PHE A 71 -1.943 -2.844 3.735 1.00 0.00 N ATOM 617 CA PHE A 71 -1.207 -1.789 3.047 1.00 0.00 C ATOM 618 C PHE A 71 -2.151 -0.910 2.232 1.00 0.00 C ATOM 619 O PHE A 71 -2.477 -1.225 1.088 1.00 0.00 O ATOM 620 CB PHE A 71 -0.139 -2.395 2.134 1.00 0.00 C ATOM 621 CG PHE A 71 0.913 -1.412 1.707 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.739 -0.811 2.643 1.00 0.00 C ATOM 623 CD2 PHE A 71 1.076 -1.089 0.369 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.707 0.095 2.252 1.00 0.00 C ATOM 625 CE2 PHE A 71 2.042 -0.184 -0.027 1.00 0.00 C ATOM 626 CZ PHE A 71 2.860 0.408 0.916 1.00 0.00 C ATOM 0 H PHE A 71 -2.060 -3.699 3.192 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.721 -1.169 3.800 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.340 -3.226 2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.621 -2.807 1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.625 -1.053 3.689 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.441 -1.550 -0.373 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.344 0.558 2.991 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.158 0.060 -1.073 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.617 1.114 0.609 1.00 0.00 H new ATOM 636 N VAL A 72 -2.586 0.194 2.830 1.00 0.00 N ATOM 637 CA VAL A 72 -3.492 1.120 2.161 1.00 0.00 C ATOM 638 C VAL A 72 -2.727 2.283 1.539 1.00 0.00 C ATOM 639 O VAL A 72 -2.068 3.052 2.238 1.00 0.00 O ATOM 640 CB VAL A 72 -4.547 1.676 3.136 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.878 2.436 4.271 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.536 2.566 2.398 1.00 0.00 C ATOM 0 H VAL A 72 -2.326 0.469 3.777 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.996 0.558 1.375 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.096 0.839 3.566 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.639 2.821 4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.213 1.766 4.815 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.302 3.266 3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.275 2.951 3.101 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -5.004 3.399 1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.039 1.987 1.624 1.00 0.00 H new ATOM 652 N VAL A 73 -2.821 2.407 0.219 1.00 0.00 N ATOM 653 CA VAL A 73 -2.140 3.478 -0.499 1.00 0.00 C ATOM 654 C VAL A 73 -3.016 4.035 -1.615 1.00 0.00 C ATOM 655 O VAL A 73 -3.896 3.346 -2.132 1.00 0.00 O ATOM 656 CB VAL A 73 -0.808 2.991 -1.101 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.147 2.555 -0.001 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.052 1.859 -2.087 1.00 0.00 C ATOM 0 H VAL A 73 -3.362 1.779 -0.375 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.936 4.266 0.226 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.348 3.819 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 73 1.082 2.214 -0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.346 3.396 0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.302 1.741 0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.101 1.527 -2.503 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.534 1.027 -1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.697 2.211 -2.892 1.00 0.00 H new ATOM 668 N HIS A 74 -2.769 5.288 -1.984 1.00 0.00 N ATOM 669 CA HIS A 74 -3.535 5.939 -3.041 1.00 0.00 C ATOM 670 C HIS A 74 -3.901 4.944 -4.138 1.00 0.00 C ATOM 671 O HIS A 74 -3.128 4.040 -4.453 1.00 0.00 O ATOM 672 CB HIS A 74 -2.739 7.101 -3.635 1.00 0.00 C ATOM 673 CG HIS A 74 -2.593 8.265 -2.704 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.370 8.777 -2.326 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.525 9.019 -2.076 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.556 9.795 -1.504 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.856 9.963 -1.337 1.00 0.00 N ATOM 0 H HIS A 74 -2.045 5.873 -1.567 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.456 6.325 -2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -1.748 6.745 -3.917 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.229 7.437 -4.549 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.596 8.900 -2.144 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.778 10.388 -1.047 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.292 10.678 -0.754 1.00 0.00 H new ATOM 685 N ARG A 75 -5.086 5.117 -4.716 1.00 0.00 N ATOM 686 CA ARG A 75 -5.555 4.233 -5.776 1.00 0.00 C ATOM 687 C ARG A 75 -4.541 4.163 -6.914 1.00 0.00 C ATOM 688 O ARG A 75 -4.311 3.099 -7.489 1.00 0.00 O ATOM 689 CB ARG A 75 -6.905 4.715 -6.311 1.00 0.00 C ATOM 690 CG ARG A 75 -7.780 3.597 -6.852 1.00 0.00 C ATOM 691 CD ARG A 75 -7.365 3.197 -8.260 1.00 0.00 C ATOM 692 NE ARG A 75 -8.256 2.188 -8.827 1.00 0.00 N ATOM 693 CZ ARG A 75 -9.406 2.476 -9.426 1.00 0.00 C ATOM 694 NH1 ARG A 75 -9.802 3.737 -9.537 1.00 0.00 N ATOM 695 NH2 ARG A 75 -10.162 1.502 -9.917 1.00 0.00 N ATOM 0 H ARG A 75 -5.738 5.861 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.674 3.234 -5.356 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.440 5.229 -5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.733 5.445 -7.102 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.716 2.731 -6.193 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.822 3.918 -6.856 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.361 4.079 -8.901 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.346 2.811 -8.242 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.980 1.208 -8.759 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.223 4.488 -9.162 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.686 3.955 -9.997 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.860 0.531 -9.835 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.045 1.724 -10.377 1.00 0.00 H new ATOM 709 N ARG A 76 -3.937 5.303 -7.233 1.00 0.00 N ATOM 710 CA ARG A 76 -2.949 5.371 -8.303 1.00 0.00 C ATOM 711 C ARG A 76 -1.615 4.785 -7.849 1.00 0.00 C ATOM 712 O ARG A 76 -0.917 4.130 -8.623 1.00 0.00 O ATOM 713 CB ARG A 76 -2.755 6.819 -8.756 1.00 0.00 C ATOM 714 CG ARG A 76 -2.464 7.780 -7.614 1.00 0.00 C ATOM 715 CD ARG A 76 -3.727 8.488 -7.147 1.00 0.00 C ATOM 716 NE ARG A 76 -3.454 9.845 -6.683 1.00 0.00 N ATOM 717 CZ ARG A 76 -3.274 10.878 -7.498 1.00 0.00 C ATOM 718 NH1 ARG A 76 -3.339 10.709 -8.812 1.00 0.00 N ATOM 719 NH2 ARG A 76 -3.030 12.084 -7.000 1.00 0.00 N ATOM 0 H ARG A 76 -4.115 6.192 -6.766 1.00 0.00 H new ATOM 0 HA ARG A 76 -3.318 4.782 -9.142 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.934 6.860 -9.472 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.652 7.151 -9.279 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.022 7.234 -6.781 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.730 8.518 -7.936 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -4.447 8.523 -7.965 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -4.187 7.915 -6.342 1.00 0.00 H new ATOM 0 HE ARG A 76 -3.398 10.009 -5.678 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -3.528 9.784 -9.199 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -3.200 11.504 -9.436 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -2.981 12.218 -5.990 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -2.892 12.876 -7.627 1.00 0.00 H new ATOM 733 N CYS A 77 -1.267 5.026 -6.589 1.00 0.00 N ATOM 734 CA CYS A 77 -0.017 4.524 -6.032 1.00 0.00 C ATOM 735 C CYS A 77 0.036 3.000 -6.100 1.00 0.00 C ATOM 736 O CYS A 77 1.112 2.403 -6.060 1.00 0.00 O ATOM 737 CB CYS A 77 0.140 4.986 -4.582 1.00 0.00 C ATOM 738 SG CYS A 77 0.767 6.688 -4.408 1.00 0.00 S ATOM 0 H CYS A 77 -1.833 5.566 -5.935 1.00 0.00 H new ATOM 0 HA CYS A 77 0.804 4.925 -6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.826 4.913 -4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.818 4.306 -4.066 1.00 0.00 H new ATOM 0 HG CYS A 77 0.042 7.331 -3.542 1.00 0.00 H new ATOM 743 N HIS A 78 -1.134 2.377 -6.204 1.00 0.00 N ATOM 744 CA HIS A 78 -1.221 0.923 -6.279 1.00 0.00 C ATOM 745 C HIS A 78 -0.249 0.373 -7.319 1.00 0.00 C ATOM 746 O HIS A 78 0.753 -0.252 -6.976 1.00 0.00 O ATOM 747 CB HIS A 78 -2.648 0.494 -6.620 1.00 0.00 C ATOM 748 CG HIS A 78 -2.722 -0.810 -7.355 1.00 0.00 C ATOM 749 ND1 HIS A 78 -1.764 -1.794 -7.239 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.649 -1.288 -8.217 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.097 -2.822 -8.000 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.237 -2.540 -8.604 1.00 0.00 N ATOM 0 H HIS A 78 -2.034 2.856 -6.238 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.950 0.517 -5.305 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.225 0.416 -5.699 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.117 1.270 -7.225 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.546 -0.780 -8.540 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.533 -3.737 -8.109 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -3.731 -3.153 -9.253 1.00 0.00 H new ATOM 760 N GLU A 79 -0.555 0.611 -8.591 1.00 0.00 N ATOM 761 CA GLU A 79 0.291 0.137 -9.681 1.00 0.00 C ATOM 762 C GLU A 79 1.766 0.361 -9.360 1.00 0.00 C ATOM 763 O GLU A 79 2.614 -0.477 -9.668 1.00 0.00 O ATOM 764 CB GLU A 79 -0.072 0.850 -10.985 1.00 0.00 C ATOM 765 CG GLU A 79 0.311 2.320 -11.002 1.00 0.00 C ATOM 766 CD GLU A 79 0.221 2.930 -12.388 1.00 0.00 C ATOM 767 OE1 GLU A 79 -0.892 3.333 -12.786 1.00 0.00 O ATOM 768 OE2 GLU A 79 1.262 3.005 -13.073 1.00 0.00 O ATOM 0 H GLU A 79 -1.381 1.128 -8.892 1.00 0.00 H new ATOM 0 HA GLU A 79 0.121 -0.933 -9.801 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.422 0.345 -11.815 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.146 0.761 -11.151 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.342 2.870 -10.324 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.328 2.431 -10.625 1.00 0.00 H new ATOM 775 N PHE A 80 2.065 1.497 -8.740 1.00 0.00 N ATOM 776 CA PHE A 80 3.438 1.833 -8.378 1.00 0.00 C ATOM 777 C PHE A 80 3.976 0.866 -7.328 1.00 0.00 C ATOM 778 O PHE A 80 5.115 0.408 -7.414 1.00 0.00 O ATOM 779 CB PHE A 80 3.513 3.268 -7.853 1.00 0.00 C ATOM 780 CG PHE A 80 3.356 4.308 -8.925 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.453 4.747 -9.649 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.111 4.847 -9.209 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.312 5.704 -10.636 1.00 0.00 C ATOM 784 CE2 PHE A 80 1.964 5.803 -10.196 1.00 0.00 C ATOM 785 CZ PHE A 80 3.066 6.233 -10.910 1.00 0.00 C ATOM 0 H PHE A 80 1.375 2.201 -8.477 1.00 0.00 H new ATOM 0 HA PHE A 80 4.054 1.749 -9.273 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.737 3.412 -7.102 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.471 3.414 -7.354 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.430 4.336 -9.439 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.246 4.516 -8.653 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.175 6.038 -11.192 1.00 0.00 H new ATOM 0 HE2 PHE A 80 0.988 6.214 -10.409 1.00 0.00 H new ATOM 0 HZ PHE A 80 2.953 6.981 -11.681 1.00 0.00 H new ATOM 795 N VAL A 81 3.147 0.560 -6.334 1.00 0.00 N ATOM 796 CA VAL A 81 3.538 -0.352 -5.266 1.00 0.00 C ATOM 797 C VAL A 81 4.430 -1.469 -5.797 1.00 0.00 C ATOM 798 O VAL A 81 3.955 -2.408 -6.436 1.00 0.00 O ATOM 799 CB VAL A 81 2.306 -0.975 -4.582 1.00 0.00 C ATOM 800 CG1 VAL A 81 2.734 -2.001 -3.543 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.443 0.107 -3.951 1.00 0.00 C ATOM 0 H VAL A 81 2.201 0.931 -6.247 1.00 0.00 H new ATOM 0 HA VAL A 81 4.093 0.235 -4.534 1.00 0.00 H new ATOM 0 HB VAL A 81 1.711 -1.486 -5.339 1.00 0.00 H new ATOM 0 HG11 VAL A 81 1.851 -2.430 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.307 -2.792 -4.027 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.351 -1.517 -2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.577 -0.351 -3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.026 0.648 -3.206 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.107 0.800 -4.722 1.00 0.00 H new ATOM 811 N THR A 82 5.727 -1.361 -5.526 1.00 0.00 N ATOM 812 CA THR A 82 6.687 -2.361 -5.976 1.00 0.00 C ATOM 813 C THR A 82 6.893 -3.441 -4.920 1.00 0.00 C ATOM 814 O THR A 82 7.172 -4.595 -5.244 1.00 0.00 O ATOM 815 CB THR A 82 8.048 -1.722 -6.312 1.00 0.00 C ATOM 816 OG1 THR A 82 8.972 -2.731 -6.733 1.00 0.00 O ATOM 817 CG2 THR A 82 8.611 -0.983 -5.107 1.00 0.00 C ATOM 0 H THR A 82 6.137 -0.591 -4.997 1.00 0.00 H new ATOM 0 HA THR A 82 6.273 -2.813 -6.877 1.00 0.00 H new ATOM 0 HB THR A 82 7.899 -1.006 -7.120 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.834 -2.317 -6.946 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.572 -0.540 -5.368 1.00 0.00 H new ATOM 0 HG22 THR A 82 7.919 -0.196 -4.807 1.00 0.00 H new ATOM 0 HG23 THR A 82 8.746 -1.682 -4.282 1.00 0.00 H new ATOM 825 N PHE A 83 6.751 -3.059 -3.655 1.00 0.00 N ATOM 826 CA PHE A 83 6.922 -3.996 -2.550 1.00 0.00 C ATOM 827 C PHE A 83 6.105 -5.264 -2.781 1.00 0.00 C ATOM 828 O PHE A 83 4.994 -5.211 -3.309 1.00 0.00 O ATOM 829 CB PHE A 83 6.507 -3.341 -1.231 1.00 0.00 C ATOM 830 CG PHE A 83 6.280 -4.326 -0.119 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.348 -4.978 0.475 1.00 0.00 C ATOM 832 CD2 PHE A 83 4.999 -4.599 0.332 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.143 -5.885 1.498 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.788 -5.503 1.356 1.00 0.00 C ATOM 835 CZ PHE A 83 5.861 -6.148 1.938 1.00 0.00 C ATOM 0 H PHE A 83 6.518 -2.108 -3.369 1.00 0.00 H new ATOM 0 HA PHE A 83 7.976 -4.269 -2.497 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.278 -2.633 -0.927 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.594 -2.768 -1.390 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.353 -4.775 0.135 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.156 -4.100 -0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 83 7.984 -6.387 1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.785 -5.705 1.701 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.698 -6.857 2.736 1.00 0.00 H new ATOM 845 N GLU A 84 6.664 -6.402 -2.382 1.00 0.00 N ATOM 846 CA GLU A 84 5.988 -7.683 -2.547 1.00 0.00 C ATOM 847 C GLU A 84 5.233 -8.067 -1.278 1.00 0.00 C ATOM 848 O GLU A 84 5.827 -8.221 -0.210 1.00 0.00 O ATOM 849 CB GLU A 84 6.998 -8.776 -2.903 1.00 0.00 C ATOM 850 CG GLU A 84 7.267 -8.894 -4.394 1.00 0.00 C ATOM 851 CD GLU A 84 6.209 -9.708 -5.114 1.00 0.00 C ATOM 852 OE1 GLU A 84 5.059 -9.231 -5.214 1.00 0.00 O ATOM 853 OE2 GLU A 84 6.532 -10.821 -5.579 1.00 0.00 O ATOM 0 H GLU A 84 7.582 -6.463 -1.943 1.00 0.00 H new ATOM 0 HA GLU A 84 5.270 -7.583 -3.361 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.937 -8.573 -2.388 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.631 -9.733 -2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 84 7.313 -7.897 -4.831 1.00 0.00 H new ATOM 0 HG3 GLU A 84 8.243 -9.355 -4.548 1.00 0.00 H new ATOM 860 N CYS A 85 3.919 -8.220 -1.402 1.00 0.00 N ATOM 861 CA CYS A 85 3.080 -8.585 -0.266 1.00 0.00 C ATOM 862 C CYS A 85 3.711 -9.723 0.532 1.00 0.00 C ATOM 863 O CYS A 85 4.176 -10.719 -0.021 1.00 0.00 O ATOM 864 CB CYS A 85 1.686 -8.995 -0.746 1.00 0.00 C ATOM 865 SG CYS A 85 0.436 -9.065 0.577 1.00 0.00 S ATOM 0 H CYS A 85 3.412 -8.097 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 85 2.991 -7.714 0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.354 -8.290 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.750 -9.973 -1.223 1.00 0.00 H new ATOM 0 HG CYS A 85 0.393 -7.922 1.194 1.00 0.00 H new ATOM 870 N PRO A 86 3.726 -9.573 1.865 1.00 0.00 N ATOM 871 CA PRO A 86 4.295 -10.577 2.768 1.00 0.00 C ATOM 872 C PRO A 86 3.456 -11.849 2.823 1.00 0.00 C ATOM 873 O PRO A 86 3.991 -12.957 2.827 1.00 0.00 O ATOM 874 CB PRO A 86 4.291 -9.875 4.128 1.00 0.00 C ATOM 875 CG PRO A 86 3.203 -8.861 4.027 1.00 0.00 C ATOM 876 CD PRO A 86 3.189 -8.411 2.593 1.00 0.00 C ATOM 0 HA PRO A 86 5.284 -10.902 2.444 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.101 -10.580 4.937 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.253 -9.405 4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.242 -9.290 4.311 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.388 -8.022 4.698 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.182 -8.159 2.261 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.805 -7.524 2.444 1.00 0.00 H new ATOM 884 N GLY A 87 2.138 -11.682 2.864 1.00 0.00 N ATOM 885 CA GLY A 87 1.246 -12.826 2.917 1.00 0.00 C ATOM 886 C GLY A 87 1.123 -13.528 1.580 1.00 0.00 C ATOM 887 O GLY A 87 1.513 -14.687 1.442 1.00 0.00 O ATOM 0 H GLY A 87 1.672 -10.775 2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.610 -13.533 3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.259 -12.498 3.244 1.00 0.00 H new ATOM 891 N ALA A 88 0.578 -12.826 0.592 1.00 0.00 N ATOM 892 CA ALA A 88 0.405 -13.389 -0.741 1.00 0.00 C ATOM 893 C ALA A 88 1.574 -14.296 -1.110 1.00 0.00 C ATOM 894 O ALA A 88 2.730 -13.978 -0.834 1.00 0.00 O ATOM 895 CB ALA A 88 0.252 -12.277 -1.768 1.00 0.00 C ATOM 0 H ALA A 88 0.249 -11.866 0.690 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.502 -13.993 -0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 88 0.124 -12.712 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.620 -11.672 -1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.143 -11.649 -1.760 1.00 0.00 H new