USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 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 HD1:sc= -1.71 K(o=-5,f=-6.9) USER MOD Set 1.2: A 66 CYS SG : rot 155:sc= -1.22 USER MOD Set 1.3: A 69 CYS SG : rot -28:sc= -1.23 USER MOD Set 1.4: A 85 CYS SG : rot 52:sc= -0.843 USER MOD Set 2.1: A 49 CYS SG : rot 158:sc= 0.0323 USER MOD Set 2.2: A 52 CYS SG : rot -46:sc= -2.09! USER MOD Set 2.3: A 74 HIS : no HD1:sc= -2.76! C(o=-5.5!,f=-13!) USER MOD Set 2.4: A 77 CYS SG : rot 134:sc= -0.695 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= -0.127 K(o=-0.13,f=-2.1!) USER MOD Single : A 47 THR OG1 : rot 153:sc= 0.0411 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.973 K(o=-0.97,f=-0.3) USER MOD Single : A 53 THR OG1 : rot -62:sc= 0.659 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.21) 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= -7.42! C(o=-7.4!,f=-2.6!) USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.0759 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.762 -8.032 -7.657 1.00 0.00 N ATOM 60 CA GLY A 35 0.463 -6.965 -6.721 1.00 0.00 C ATOM 61 C GLY A 35 -0.306 -7.454 -5.510 1.00 0.00 C ATOM 62 O GLY A 35 -0.426 -8.659 -5.287 1.00 0.00 O ATOM 0 HA2 GLY A 35 1.394 -6.502 -6.394 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.116 -6.193 -7.228 1.00 0.00 H new ATOM 66 N HIS A 36 -0.826 -6.517 -4.723 1.00 0.00 N ATOM 67 CA HIS A 36 -1.586 -6.860 -3.526 1.00 0.00 C ATOM 68 C HIS A 36 -3.070 -7.009 -3.850 1.00 0.00 C ATOM 69 O HIS A 36 -3.502 -6.741 -4.971 1.00 0.00 O ATOM 70 CB HIS A 36 -1.392 -5.792 -2.450 1.00 0.00 C ATOM 71 CG HIS A 36 0.006 -5.728 -1.915 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.305 -5.843 -0.574 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.189 -5.561 -2.550 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.612 -5.748 -0.407 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.172 -5.577 -1.591 1.00 0.00 N ATOM 0 H HIS A 36 -0.735 -5.515 -4.892 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.216 -7.814 -3.151 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.659 -4.819 -2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.079 -5.988 -1.627 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.333 -5.438 -3.613 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.134 -5.801 0.537 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.172 -5.474 -1.765 1.00 0.00 H new ATOM 83 N LYS A 37 -3.846 -7.439 -2.860 1.00 0.00 N ATOM 84 CA LYS A 37 -5.281 -7.624 -3.038 1.00 0.00 C ATOM 85 C LYS A 37 -6.020 -6.296 -2.914 1.00 0.00 C ATOM 86 O LYS A 37 -7.075 -6.217 -2.284 1.00 0.00 O ATOM 87 CB LYS A 37 -5.820 -8.618 -2.006 1.00 0.00 C ATOM 88 CG LYS A 37 -5.422 -10.057 -2.282 1.00 0.00 C ATOM 89 CD LYS A 37 -6.124 -11.020 -1.340 1.00 0.00 C ATOM 90 CE LYS A 37 -7.571 -11.247 -1.750 1.00 0.00 C ATOM 91 NZ LYS A 37 -7.692 -12.304 -2.792 1.00 0.00 N ATOM 0 H LYS A 37 -3.504 -7.666 -1.926 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.449 -8.022 -4.039 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.460 -8.334 -1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.908 -8.549 -1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.667 -10.312 -3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.343 -10.164 -2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.594 -11.972 -1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.090 -10.626 -0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.156 -11.530 -0.875 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.992 -10.315 -2.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.693 -12.429 -3.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.154 -12.022 -3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.313 -13.200 -2.423 1.00 0.00 H new ATOM 105 N PHE A 38 -5.461 -5.254 -3.521 1.00 0.00 N ATOM 106 CA PHE A 38 -6.067 -3.928 -3.479 1.00 0.00 C ATOM 107 C PHE A 38 -7.542 -3.993 -3.865 1.00 0.00 C ATOM 108 O PHE A 38 -7.965 -4.886 -4.600 1.00 0.00 O ATOM 109 CB PHE A 38 -5.324 -2.974 -4.415 1.00 0.00 C ATOM 110 CG PHE A 38 -3.959 -2.589 -3.920 1.00 0.00 C ATOM 111 CD1 PHE A 38 -3.815 -1.802 -2.788 1.00 0.00 C ATOM 112 CD2 PHE A 38 -2.821 -3.014 -4.585 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.561 -1.446 -2.329 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.564 -2.662 -4.130 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.434 -1.876 -3.002 1.00 0.00 C ATOM 0 H PHE A 38 -4.589 -5.302 -4.048 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.993 -3.554 -2.458 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.228 -3.441 -5.395 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.921 -2.072 -4.549 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.693 -1.463 -2.258 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.917 -3.627 -5.469 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.462 -0.833 -1.446 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.684 -3.001 -4.656 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.453 -1.598 -2.647 1.00 0.00 H new ATOM 125 N THR A 39 -8.321 -3.039 -3.364 1.00 0.00 N ATOM 126 CA THR A 39 -9.748 -2.987 -3.655 1.00 0.00 C ATOM 127 C THR A 39 -10.374 -1.707 -3.112 1.00 0.00 C ATOM 128 O THR A 39 -10.066 -1.278 -2.000 1.00 0.00 O ATOM 129 CB THR A 39 -10.488 -4.200 -3.058 1.00 0.00 C ATOM 130 OG1 THR A 39 -11.883 -4.125 -3.371 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.303 -4.257 -1.549 1.00 0.00 C ATOM 0 H THR A 39 -7.987 -2.292 -2.755 1.00 0.00 H new ATOM 0 HA THR A 39 -9.850 -3.006 -4.740 1.00 0.00 H new ATOM 0 HB THR A 39 -10.067 -5.106 -3.494 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.346 -4.900 -2.990 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.834 -5.121 -1.150 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.242 -4.344 -1.316 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.700 -3.347 -1.099 1.00 0.00 H new ATOM 139 N ALA A 40 -11.254 -1.103 -3.902 1.00 0.00 N ATOM 140 CA ALA A 40 -11.925 0.127 -3.499 1.00 0.00 C ATOM 141 C ALA A 40 -12.773 -0.094 -2.251 1.00 0.00 C ATOM 142 O ALA A 40 -13.683 -0.923 -2.246 1.00 0.00 O ATOM 143 CB ALA A 40 -12.786 0.657 -4.637 1.00 0.00 C ATOM 0 H ALA A 40 -11.520 -1.445 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.161 0.867 -3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.281 1.576 -4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.157 0.863 -5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.537 -0.087 -4.902 1.00 0.00 H new ATOM 149 N ARG A 41 -12.468 0.651 -1.194 1.00 0.00 N ATOM 150 CA ARG A 41 -13.201 0.534 0.061 1.00 0.00 C ATOM 151 C ARG A 41 -13.556 1.912 0.613 1.00 0.00 C ATOM 152 O ARG A 41 -12.676 2.725 0.895 1.00 0.00 O ATOM 153 CB ARG A 41 -12.375 -0.241 1.089 1.00 0.00 C ATOM 154 CG ARG A 41 -13.218 -1.007 2.095 1.00 0.00 C ATOM 155 CD ARG A 41 -12.352 -1.841 3.027 1.00 0.00 C ATOM 156 NE ARG A 41 -13.154 -2.621 3.966 1.00 0.00 N ATOM 157 CZ ARG A 41 -12.632 -3.399 4.908 1.00 0.00 C ATOM 158 NH1 ARG A 41 -11.316 -3.500 5.035 1.00 0.00 N ATOM 159 NH2 ARG A 41 -13.427 -4.077 5.726 1.00 0.00 N ATOM 0 H ARG A 41 -11.718 1.342 -1.181 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.125 -0.009 -0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.724 -0.941 0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.730 0.456 1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.814 -0.307 2.680 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -13.916 -1.656 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.728 -2.513 2.438 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -11.680 -1.186 3.581 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.170 -2.565 3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.702 -2.980 4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.918 -4.098 5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -14.440 -4.001 5.632 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -13.025 -4.674 6.449 1.00 0.00 H new ATOM 173 N PHE A 42 -14.852 2.166 0.764 1.00 0.00 N ATOM 174 CA PHE A 42 -15.324 3.446 1.281 1.00 0.00 C ATOM 175 C PHE A 42 -14.639 3.785 2.601 1.00 0.00 C ATOM 176 O PHE A 42 -14.920 3.177 3.634 1.00 0.00 O ATOM 177 CB PHE A 42 -16.842 3.412 1.475 1.00 0.00 C ATOM 178 CG PHE A 42 -17.609 3.343 0.186 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.753 4.468 -0.611 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.186 2.154 -0.230 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.460 4.407 -1.797 1.00 0.00 C ATOM 182 CE2 PHE A 42 -18.894 2.087 -1.415 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.030 3.215 -2.201 1.00 0.00 C ATOM 0 H PHE A 42 -15.593 1.503 0.536 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.074 4.218 0.554 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.103 2.551 2.090 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.150 4.301 2.025 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.308 5.402 -0.302 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.081 1.269 0.379 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.567 5.291 -2.408 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.340 1.154 -1.726 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.580 3.165 -3.129 1.00 0.00 H new ATOM 193 N PHE A 43 -13.738 4.761 2.559 1.00 0.00 N ATOM 194 CA PHE A 43 -13.010 5.182 3.751 1.00 0.00 C ATOM 195 C PHE A 43 -13.628 6.442 4.349 1.00 0.00 C ATOM 196 O PHE A 43 -13.822 7.442 3.656 1.00 0.00 O ATOM 197 CB PHE A 43 -11.539 5.432 3.414 1.00 0.00 C ATOM 198 CG PHE A 43 -10.687 4.197 3.497 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.665 3.430 4.650 1.00 0.00 C ATOM 200 CD2 PHE A 43 -9.908 3.805 2.420 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.882 2.294 4.729 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.124 2.669 2.493 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.110 1.913 3.649 1.00 0.00 C ATOM 0 H PHE A 43 -13.494 5.275 1.713 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.076 4.382 4.488 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.470 5.844 2.407 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.141 6.185 4.095 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.267 3.723 5.497 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -9.914 4.393 1.514 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.874 1.705 5.634 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.523 2.373 1.646 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.497 1.026 3.708 1.00 0.00 H new ATOM 213 N LYS A 44 -13.937 6.387 5.640 1.00 0.00 N ATOM 214 CA LYS A 44 -14.533 7.523 6.334 1.00 0.00 C ATOM 215 C LYS A 44 -13.456 8.402 6.963 1.00 0.00 C ATOM 216 O LYS A 44 -13.538 9.629 6.914 1.00 0.00 O ATOM 217 CB LYS A 44 -15.503 7.036 7.412 1.00 0.00 C ATOM 218 CG LYS A 44 -16.172 8.163 8.182 1.00 0.00 C ATOM 219 CD LYS A 44 -17.129 7.628 9.233 1.00 0.00 C ATOM 220 CE LYS A 44 -17.763 8.754 10.035 1.00 0.00 C ATOM 221 NZ LYS A 44 -18.616 8.237 11.141 1.00 0.00 N ATOM 0 H LYS A 44 -13.785 5.567 6.227 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.081 8.117 5.603 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.271 6.419 6.946 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.964 6.398 8.113 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -15.411 8.779 8.661 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.714 8.807 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.909 7.040 8.750 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.594 6.957 9.906 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -16.981 9.391 10.448 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -18.365 9.377 9.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -19.029 9.036 11.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -19.378 7.650 10.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.037 7.664 11.787 1.00 0.00 H new ATOM 235 N GLN A 45 -12.449 7.765 7.552 1.00 0.00 N ATOM 236 CA GLN A 45 -11.356 8.491 8.189 1.00 0.00 C ATOM 237 C GLN A 45 -10.250 8.801 7.186 1.00 0.00 C ATOM 238 O GLN A 45 -10.085 8.116 6.176 1.00 0.00 O ATOM 239 CB GLN A 45 -10.790 7.680 9.356 1.00 0.00 C ATOM 240 CG GLN A 45 -10.264 6.313 8.949 1.00 0.00 C ATOM 241 CD GLN A 45 -9.139 5.831 9.843 1.00 0.00 C ATOM 242 OE1 GLN A 45 -8.445 6.629 10.473 1.00 0.00 O ATOM 243 NE2 GLN A 45 -8.952 4.517 9.904 1.00 0.00 N ATOM 0 H GLN A 45 -12.367 6.749 7.601 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.751 9.433 8.568 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.984 8.246 9.823 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -11.568 7.551 10.109 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.080 5.591 8.977 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.911 6.356 7.919 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.551 3.891 9.365 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.210 4.134 10.490 1.00 0.00 H new ATOM 252 N PRO A 46 -9.473 9.857 7.469 1.00 0.00 N ATOM 253 CA PRO A 46 -8.368 10.281 6.603 1.00 0.00 C ATOM 254 C PRO A 46 -7.205 9.296 6.623 1.00 0.00 C ATOM 255 O PRO A 46 -6.205 9.513 7.309 1.00 0.00 O ATOM 256 CB PRO A 46 -7.943 11.623 7.204 1.00 0.00 C ATOM 257 CG PRO A 46 -8.359 11.548 8.632 1.00 0.00 C ATOM 258 CD PRO A 46 -9.612 10.717 8.655 1.00 0.00 C ATOM 0 HA PRO A 46 -8.669 10.342 5.557 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.867 11.775 7.113 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.427 12.456 6.694 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.578 11.094 9.243 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.543 12.543 9.038 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.688 10.130 9.570 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.507 11.337 8.599 1.00 0.00 H new ATOM 266 N THR A 47 -7.340 8.211 5.866 1.00 0.00 N ATOM 267 CA THR A 47 -6.301 7.192 5.797 1.00 0.00 C ATOM 268 C THR A 47 -4.958 7.802 5.411 1.00 0.00 C ATOM 269 O THR A 47 -4.896 8.926 4.912 1.00 0.00 O ATOM 270 CB THR A 47 -6.661 6.090 4.784 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.003 5.641 5.005 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.703 4.914 4.900 1.00 0.00 C ATOM 0 H THR A 47 -8.160 8.016 5.292 1.00 0.00 H new ATOM 0 HA THR A 47 -6.225 6.751 6.791 1.00 0.00 H new ATOM 0 HB THR A 47 -6.578 6.509 3.781 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.377 5.301 4.165 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.977 4.148 4.174 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.686 5.253 4.703 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.758 4.497 5.906 1.00 0.00 H new ATOM 280 N PHE A 48 -3.885 7.054 5.645 1.00 0.00 N ATOM 281 CA PHE A 48 -2.542 7.521 5.322 1.00 0.00 C ATOM 282 C PHE A 48 -1.859 6.576 4.338 1.00 0.00 C ATOM 283 O PHE A 48 -1.834 5.362 4.541 1.00 0.00 O ATOM 284 CB PHE A 48 -1.702 7.645 6.595 1.00 0.00 C ATOM 285 CG PHE A 48 -0.222 7.637 6.339 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.443 8.807 6.007 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.505 6.461 6.431 1.00 0.00 C ATOM 288 CE1 PHE A 48 1.805 8.803 5.771 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.867 6.451 6.196 1.00 0.00 C ATOM 290 CZ PHE A 48 2.518 7.624 5.866 1.00 0.00 C ATOM 0 H PHE A 48 -3.919 6.122 6.057 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.628 8.502 4.855 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.969 8.569 7.108 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.951 6.823 7.267 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.109 9.732 5.932 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.001 5.541 6.689 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.311 9.721 5.512 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.422 5.527 6.270 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.582 7.619 5.683 1.00 0.00 H new ATOM 300 N CYS A 49 -1.306 7.142 3.270 1.00 0.00 N ATOM 301 CA CYS A 49 -0.623 6.352 2.253 1.00 0.00 C ATOM 302 C CYS A 49 0.773 5.951 2.721 1.00 0.00 C ATOM 303 O CYS A 49 1.617 6.805 2.990 1.00 0.00 O ATOM 304 CB CYS A 49 -0.528 7.139 0.945 1.00 0.00 C ATOM 305 SG CYS A 49 0.057 6.157 -0.474 1.00 0.00 S ATOM 0 H CYS A 49 -1.318 8.145 3.087 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.204 5.445 2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.510 7.550 0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.145 7.984 1.090 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.332 6.718 -1.580 1.00 0.00 H new ATOM 310 N SER A 50 1.007 4.646 2.816 1.00 0.00 N ATOM 311 CA SER A 50 2.299 4.131 3.255 1.00 0.00 C ATOM 312 C SER A 50 3.255 3.986 2.075 1.00 0.00 C ATOM 313 O SER A 50 4.093 3.084 2.047 1.00 0.00 O ATOM 314 CB SER A 50 2.123 2.781 3.953 1.00 0.00 C ATOM 315 OG SER A 50 3.171 2.545 4.877 1.00 0.00 O ATOM 0 H SER A 50 0.319 3.926 2.595 1.00 0.00 H new ATOM 0 HA SER A 50 2.726 4.844 3.961 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.165 2.758 4.472 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.102 1.984 3.210 1.00 0.00 H new ATOM 0 HG SER A 50 3.035 1.677 5.311 1.00 0.00 H new ATOM 321 N HIS A 51 3.124 4.881 1.101 1.00 0.00 N ATOM 322 CA HIS A 51 3.976 4.854 -0.083 1.00 0.00 C ATOM 323 C HIS A 51 4.592 6.226 -0.340 1.00 0.00 C ATOM 324 O HIS A 51 5.792 6.343 -0.590 1.00 0.00 O ATOM 325 CB HIS A 51 3.174 4.405 -1.304 1.00 0.00 C ATOM 326 CG HIS A 51 3.962 4.424 -2.578 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.300 3.280 -3.271 1.00 0.00 N ATOM 328 CD2 HIS A 51 4.478 5.456 -3.285 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.991 3.609 -4.348 1.00 0.00 C ATOM 330 NE2 HIS A 51 5.112 4.924 -4.380 1.00 0.00 N ATOM 0 H HIS A 51 2.436 5.634 1.108 1.00 0.00 H new ATOM 0 HA HIS A 51 4.781 4.141 0.095 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.801 3.395 -1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.304 5.052 -1.415 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.405 6.504 -3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.389 2.920 -5.078 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.598 5.457 -5.101 1.00 0.00 H new ATOM 338 N CYS A 52 3.762 7.263 -0.278 1.00 0.00 N ATOM 339 CA CYS A 52 4.224 8.627 -0.505 1.00 0.00 C ATOM 340 C CYS A 52 3.907 9.515 0.694 1.00 0.00 C ATOM 341 O CYS A 52 3.746 10.729 0.557 1.00 0.00 O ATOM 342 CB CYS A 52 3.577 9.203 -1.766 1.00 0.00 C ATOM 343 SG CYS A 52 1.756 9.236 -1.719 1.00 0.00 S ATOM 0 H CYS A 52 2.766 7.184 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 52 5.305 8.601 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.944 10.218 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.897 8.615 -2.626 1.00 0.00 H new ATOM 0 HG CYS A 52 1.312 8.093 -1.288 1.00 0.00 H new ATOM 348 N THR A 53 3.818 8.903 1.870 1.00 0.00 N ATOM 349 CA THR A 53 3.519 9.637 3.094 1.00 0.00 C ATOM 350 C THR A 53 2.563 10.792 2.822 1.00 0.00 C ATOM 351 O THR A 53 2.855 11.942 3.149 1.00 0.00 O ATOM 352 CB THR A 53 4.801 10.189 3.745 1.00 0.00 C ATOM 353 OG1 THR A 53 4.476 10.892 4.949 1.00 0.00 O ATOM 354 CG2 THR A 53 5.535 11.119 2.791 1.00 0.00 C ATOM 0 H THR A 53 3.949 7.900 2.001 1.00 0.00 H new ATOM 0 HA THR A 53 3.047 8.932 3.779 1.00 0.00 H new ATOM 0 HB THR A 53 5.453 9.348 3.981 1.00 0.00 H new ATOM 0 HG1 THR A 53 3.900 11.656 4.736 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.437 11.496 3.273 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.807 10.573 1.888 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.887 11.955 2.528 1.00 0.00 H new ATOM 362 N ASP A 54 1.419 10.479 2.223 1.00 0.00 N ATOM 363 CA ASP A 54 0.418 11.491 1.909 1.00 0.00 C ATOM 364 C ASP A 54 -0.983 10.995 2.252 1.00 0.00 C ATOM 365 O ASP A 54 -1.222 9.790 2.340 1.00 0.00 O ATOM 366 CB ASP A 54 0.491 11.869 0.429 1.00 0.00 C ATOM 367 CG ASP A 54 1.417 13.042 0.175 1.00 0.00 C ATOM 368 OD1 ASP A 54 2.271 13.322 1.043 1.00 0.00 O ATOM 369 OD2 ASP A 54 1.290 13.679 -0.891 1.00 0.00 O ATOM 0 H ASP A 54 1.162 9.532 1.945 1.00 0.00 H new ATOM 0 HA ASP A 54 0.628 12.374 2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.833 11.009 -0.146 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.508 12.115 0.070 1.00 0.00 H new ATOM 374 N PHE A 55 -1.906 11.931 2.445 1.00 0.00 N ATOM 375 CA PHE A 55 -3.284 11.589 2.780 1.00 0.00 C ATOM 376 C PHE A 55 -4.067 11.199 1.530 1.00 0.00 C ATOM 377 O PHE A 55 -3.865 11.768 0.456 1.00 0.00 O ATOM 378 CB PHE A 55 -3.968 12.765 3.479 1.00 0.00 C ATOM 379 CG PHE A 55 -4.164 13.959 2.589 1.00 0.00 C ATOM 380 CD1 PHE A 55 -3.147 14.884 2.414 1.00 0.00 C ATOM 381 CD2 PHE A 55 -5.365 14.157 1.927 1.00 0.00 C ATOM 382 CE1 PHE A 55 -3.325 15.984 1.597 1.00 0.00 C ATOM 383 CE2 PHE A 55 -5.549 15.255 1.108 1.00 0.00 C ATOM 384 CZ PHE A 55 -4.527 16.169 0.942 1.00 0.00 C ATOM 0 H PHE A 55 -1.725 12.932 2.375 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.266 10.735 3.456 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.938 12.439 3.856 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.373 13.060 4.343 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -2.204 14.743 2.922 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -6.167 13.445 2.053 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.525 16.699 1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -6.491 15.398 0.599 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.667 17.027 0.301 1.00 0.00 H new ATOM 394 N ILE A 56 -4.961 10.227 1.678 1.00 0.00 N ATOM 395 CA ILE A 56 -5.775 9.762 0.562 1.00 0.00 C ATOM 396 C ILE A 56 -7.148 10.424 0.570 1.00 0.00 C ATOM 397 O ILE A 56 -7.610 10.930 -0.453 1.00 0.00 O ATOM 398 CB ILE A 56 -5.954 8.233 0.595 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.604 7.535 0.423 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.927 7.790 -0.488 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.522 6.196 1.123 1.00 0.00 C ATOM 0 H ILE A 56 -5.140 9.746 2.560 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.247 10.038 -0.351 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.366 7.952 1.564 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.411 7.392 -0.640 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.817 8.185 0.806 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.043 6.707 -0.452 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.895 8.264 -0.324 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.541 8.081 -1.465 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.537 5.759 0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.683 6.334 2.192 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.286 5.529 0.724 1.00 0.00 H new ATOM 509 N GLY A 63 -8.895 5.370 -1.765 1.00 0.00 N ATOM 510 CA GLY A 63 -7.687 4.567 -1.701 1.00 0.00 C ATOM 511 C GLY A 63 -7.981 3.081 -1.654 1.00 0.00 C ATOM 512 O GLY A 63 -9.070 2.668 -1.252 1.00 0.00 O ATOM 0 HA2 GLY A 63 -7.064 4.784 -2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.113 4.849 -0.818 1.00 0.00 H new ATOM 516 N LEU A 64 -7.010 2.274 -2.067 1.00 0.00 N ATOM 517 CA LEU A 64 -7.170 0.824 -2.071 1.00 0.00 C ATOM 518 C LEU A 64 -6.386 0.186 -0.930 1.00 0.00 C ATOM 519 O LEU A 64 -5.188 0.424 -0.778 1.00 0.00 O ATOM 520 CB LEU A 64 -6.708 0.244 -3.409 1.00 0.00 C ATOM 521 CG LEU A 64 -7.290 0.901 -4.662 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.413 0.615 -5.871 1.00 0.00 C ATOM 523 CD2 LEU A 64 -8.712 0.417 -4.906 1.00 0.00 C ATOM 0 H LEU A 64 -6.104 2.599 -2.403 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.227 0.600 -1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.621 0.315 -3.457 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -6.959 -0.816 -3.429 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.316 1.979 -4.505 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -6.843 1.090 -6.753 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.413 1.011 -5.697 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.354 -0.462 -6.031 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.110 0.895 -5.801 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.710 -0.664 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.336 0.674 -4.050 1.00 0.00 H new ATOM 535 N GLN A 65 -7.069 -0.628 -0.131 1.00 0.00 N ATOM 536 CA GLN A 65 -6.435 -1.302 0.996 1.00 0.00 C ATOM 537 C GLN A 65 -6.225 -2.782 0.697 1.00 0.00 C ATOM 538 O GLN A 65 -7.059 -3.421 0.055 1.00 0.00 O ATOM 539 CB GLN A 65 -7.284 -1.139 2.258 1.00 0.00 C ATOM 540 CG GLN A 65 -6.683 -1.805 3.485 1.00 0.00 C ATOM 541 CD GLN A 65 -7.348 -1.363 4.774 1.00 0.00 C ATOM 542 OE1 GLN A 65 -8.468 -1.773 5.080 1.00 0.00 O ATOM 543 NE2 GLN A 65 -6.660 -0.521 5.537 1.00 0.00 N ATOM 0 H GLN A 65 -8.061 -0.837 -0.243 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.461 -0.842 1.161 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.419 -0.077 2.461 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.274 -1.557 2.076 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.773 -2.887 3.387 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.618 -1.576 3.533 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -5.735 -0.207 5.244 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -7.057 -0.188 6.416 1.00 0.00 H new ATOM 552 N CYS A 66 -5.105 -3.322 1.165 1.00 0.00 N ATOM 553 CA CYS A 66 -4.783 -4.728 0.948 1.00 0.00 C ATOM 554 C CYS A 66 -5.411 -5.603 2.029 1.00 0.00 C ATOM 555 O CYS A 66 -5.329 -5.291 3.217 1.00 0.00 O ATOM 556 CB CYS A 66 -3.267 -4.929 0.930 1.00 0.00 C ATOM 557 SG CYS A 66 -2.749 -6.675 0.880 1.00 0.00 S ATOM 0 H CYS A 66 -4.404 -2.807 1.698 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.193 -5.024 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.853 -4.413 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.838 -4.459 1.815 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.563 -6.761 0.356 1.00 0.00 H new ATOM 562 N GLN A 67 -6.036 -6.698 1.608 1.00 0.00 N ATOM 563 CA GLN A 67 -6.677 -7.617 2.541 1.00 0.00 C ATOM 564 C GLN A 67 -5.687 -8.665 3.040 1.00 0.00 C ATOM 565 O GLN A 67 -6.068 -9.791 3.359 1.00 0.00 O ATOM 566 CB GLN A 67 -7.871 -8.303 1.874 1.00 0.00 C ATOM 567 CG GLN A 67 -8.873 -7.330 1.272 1.00 0.00 C ATOM 568 CD GLN A 67 -10.267 -7.918 1.170 1.00 0.00 C ATOM 569 OE1 GLN A 67 -10.647 -8.468 0.136 1.00 0.00 O ATOM 570 NE2 GLN A 67 -11.038 -7.804 2.245 1.00 0.00 N ATOM 0 H GLN A 67 -6.112 -6.970 0.628 1.00 0.00 H new ATOM 0 HA GLN A 67 -7.029 -7.040 3.396 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.507 -8.968 1.091 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.379 -8.926 2.610 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.907 -6.426 1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.534 -7.033 0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.682 -7.340 3.081 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.986 -8.180 2.235 1.00 0.00 H new ATOM 579 N VAL A 68 -4.415 -8.286 3.104 1.00 0.00 N ATOM 580 CA VAL A 68 -3.370 -9.193 3.565 1.00 0.00 C ATOM 581 C VAL A 68 -2.475 -8.520 4.600 1.00 0.00 C ATOM 582 O VAL A 68 -2.438 -8.925 5.762 1.00 0.00 O ATOM 583 CB VAL A 68 -2.500 -9.687 2.394 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.532 -10.762 2.865 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.374 -10.205 1.262 1.00 0.00 C ATOM 0 H VAL A 68 -4.083 -7.358 2.843 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.870 -10.047 4.022 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.918 -8.846 2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.926 -11.099 2.024 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.883 -10.353 3.640 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -2.093 -11.605 3.269 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.742 -10.550 0.443 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.984 -11.033 1.623 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -4.023 -9.404 0.907 1.00 0.00 H new ATOM 595 N CYS A 69 -1.756 -7.488 4.170 1.00 0.00 N ATOM 596 CA CYS A 69 -0.861 -6.757 5.059 1.00 0.00 C ATOM 597 C CYS A 69 -1.432 -5.383 5.396 1.00 0.00 C ATOM 598 O CYS A 69 -0.696 -4.467 5.765 1.00 0.00 O ATOM 599 CB CYS A 69 0.519 -6.605 4.415 1.00 0.00 C ATOM 600 SG CYS A 69 0.480 -5.906 2.732 1.00 0.00 S ATOM 0 H CYS A 69 -1.776 -7.139 3.212 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.762 -7.326 5.983 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.136 -5.967 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.002 -7.582 4.380 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.648 -6.209 2.162 1.00 0.00 H new ATOM 605 N SER A 70 -2.747 -5.247 5.267 1.00 0.00 N ATOM 606 CA SER A 70 -3.417 -3.984 5.554 1.00 0.00 C ATOM 607 C SER A 70 -2.662 -2.814 4.931 1.00 0.00 C ATOM 608 O SER A 70 -2.716 -1.690 5.429 1.00 0.00 O ATOM 609 CB SER A 70 -3.541 -3.780 7.065 1.00 0.00 C ATOM 610 OG SER A 70 -4.702 -4.413 7.573 1.00 0.00 O ATOM 0 H SER A 70 -3.370 -5.996 4.965 1.00 0.00 H new ATOM 0 HA SER A 70 -4.415 -4.023 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.658 -4.181 7.563 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.577 -2.714 7.289 1.00 0.00 H new ATOM 0 HG SER A 70 -4.756 -4.269 8.541 1.00 0.00 H new ATOM 616 N PHE A 71 -1.956 -3.088 3.839 1.00 0.00 N ATOM 617 CA PHE A 71 -1.188 -2.060 3.147 1.00 0.00 C ATOM 618 C PHE A 71 -2.081 -1.250 2.212 1.00 0.00 C ATOM 619 O PHE A 71 -2.429 -1.703 1.121 1.00 0.00 O ATOM 620 CB PHE A 71 -0.043 -2.695 2.355 1.00 0.00 C ATOM 621 CG PHE A 71 0.898 -1.691 1.752 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.924 -1.144 2.505 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.756 -1.295 0.432 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.790 -0.220 1.953 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.620 -0.371 -0.126 1.00 0.00 C ATOM 626 CZ PHE A 71 2.639 0.166 0.636 1.00 0.00 C ATOM 0 H PHE A 71 -1.900 -4.014 3.414 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.772 -1.387 3.896 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.519 -3.358 3.013 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.461 -3.313 1.560 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.048 -1.443 3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -0.039 -1.713 -0.168 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.585 0.200 2.551 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.498 -0.070 -1.156 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.317 0.887 0.202 1.00 0.00 H new ATOM 636 N VAL A 72 -2.449 -0.050 2.648 1.00 0.00 N ATOM 637 CA VAL A 72 -3.302 0.825 1.850 1.00 0.00 C ATOM 638 C VAL A 72 -2.483 1.910 1.161 1.00 0.00 C ATOM 639 O VAL A 72 -1.480 2.382 1.697 1.00 0.00 O ATOM 640 CB VAL A 72 -4.390 1.489 2.715 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.764 2.218 3.894 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.231 2.438 1.875 1.00 0.00 C ATOM 0 H VAL A 72 -2.171 0.339 3.549 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.780 0.200 1.095 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.044 0.710 3.107 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.548 2.681 4.494 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.209 1.508 4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.086 2.988 3.527 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -5.995 2.899 2.501 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.592 3.213 1.453 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.710 1.883 1.068 1.00 0.00 H new ATOM 652 N VAL A 73 -2.918 2.303 -0.033 1.00 0.00 N ATOM 653 CA VAL A 73 -2.226 3.335 -0.796 1.00 0.00 C ATOM 654 C VAL A 73 -3.136 3.930 -1.865 1.00 0.00 C ATOM 655 O VAL A 73 -4.024 3.255 -2.386 1.00 0.00 O ATOM 656 CB VAL A 73 -0.957 2.779 -1.470 1.00 0.00 C ATOM 657 CG1 VAL A 73 -0.026 2.170 -0.434 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.324 1.757 -2.536 1.00 0.00 C ATOM 0 H VAL A 73 -3.746 1.922 -0.492 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.941 4.114 -0.089 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.433 3.603 -1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.865 1.782 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.263 2.933 0.289 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.537 1.357 0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.416 1.375 -3.002 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.871 0.933 -2.077 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.949 2.230 -3.294 1.00 0.00 H new ATOM 668 N HIS A 74 -2.910 5.200 -2.187 1.00 0.00 N ATOM 669 CA HIS A 74 -3.709 5.887 -3.195 1.00 0.00 C ATOM 670 C HIS A 74 -4.094 4.936 -4.324 1.00 0.00 C ATOM 671 O HIS A 74 -3.402 3.952 -4.583 1.00 0.00 O ATOM 672 CB HIS A 74 -2.939 7.081 -3.759 1.00 0.00 C ATOM 673 CG HIS A 74 -2.676 8.156 -2.750 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.409 8.494 -2.322 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.526 8.972 -2.083 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.491 9.469 -1.435 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.765 9.778 -1.273 1.00 0.00 N ATOM 0 H HIS A 74 -2.180 5.774 -1.764 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.621 6.245 -2.718 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -1.988 6.732 -4.162 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.501 7.505 -4.591 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.602 8.986 -2.172 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.658 9.934 -0.928 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.125 10.499 -0.647 1.00 0.00 H new ATOM 685 N ARG A 75 -5.204 5.236 -4.991 1.00 0.00 N ATOM 686 CA ARG A 75 -5.683 4.407 -6.090 1.00 0.00 C ATOM 687 C ARG A 75 -4.589 4.205 -7.135 1.00 0.00 C ATOM 688 O ARG A 75 -4.371 3.092 -7.612 1.00 0.00 O ATOM 689 CB ARG A 75 -6.913 5.044 -6.740 1.00 0.00 C ATOM 690 CG ARG A 75 -7.872 4.034 -7.348 1.00 0.00 C ATOM 691 CD ARG A 75 -7.385 3.551 -8.706 1.00 0.00 C ATOM 692 NE ARG A 75 -7.605 4.546 -9.751 1.00 0.00 N ATOM 693 CZ ARG A 75 -8.803 4.844 -10.243 1.00 0.00 C ATOM 694 NH1 ARG A 75 -9.883 4.226 -9.785 1.00 0.00 N ATOM 695 NH2 ARG A 75 -8.922 5.761 -11.194 1.00 0.00 N ATOM 0 H ARG A 75 -5.788 6.047 -4.789 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.959 3.434 -5.684 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.445 5.633 -5.992 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.586 5.735 -7.517 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.981 3.183 -6.675 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.859 4.485 -7.453 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.322 3.316 -8.647 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.902 2.628 -8.969 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.794 5.040 -10.124 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.795 3.520 -9.054 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.802 4.456 -10.164 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.093 6.238 -11.549 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.842 5.989 -11.571 1.00 0.00 H new ATOM 709 N ARG A 76 -3.906 5.290 -7.486 1.00 0.00 N ATOM 710 CA ARG A 76 -2.837 5.233 -8.475 1.00 0.00 C ATOM 711 C ARG A 76 -1.586 4.587 -7.887 1.00 0.00 C ATOM 712 O ARG A 76 -0.948 3.748 -8.525 1.00 0.00 O ATOM 713 CB ARG A 76 -2.508 6.637 -8.984 1.00 0.00 C ATOM 714 CG ARG A 76 -2.088 7.600 -7.885 1.00 0.00 C ATOM 715 CD ARG A 76 -1.565 8.907 -8.460 1.00 0.00 C ATOM 716 NE ARG A 76 -1.405 9.932 -7.432 1.00 0.00 N ATOM 717 CZ ARG A 76 -2.365 10.783 -7.087 1.00 0.00 C ATOM 718 NH1 ARG A 76 -3.547 10.732 -7.685 1.00 0.00 N ATOM 719 NH2 ARG A 76 -2.143 11.688 -6.142 1.00 0.00 N ATOM 0 H ARG A 76 -4.074 6.219 -7.100 1.00 0.00 H new ATOM 0 HA ARG A 76 -3.181 4.623 -9.310 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.708 6.569 -9.721 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.380 7.042 -9.497 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.937 7.802 -7.233 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.316 7.137 -7.270 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.607 8.730 -8.948 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -2.252 9.266 -9.226 1.00 0.00 H new ATOM 0 HE ARG A 76 -0.507 9.998 -6.953 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -3.721 10.038 -8.412 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -4.282 11.387 -7.418 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -1.235 11.731 -5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -2.881 12.341 -5.878 1.00 0.00 H new ATOM 733 N CYS A 77 -1.240 4.984 -6.667 1.00 0.00 N ATOM 734 CA CYS A 77 -0.065 4.446 -5.992 1.00 0.00 C ATOM 735 C CYS A 77 -0.054 2.921 -6.051 1.00 0.00 C ATOM 736 O CYS A 77 1.003 2.293 -5.983 1.00 0.00 O ATOM 737 CB CYS A 77 -0.029 4.912 -4.535 1.00 0.00 C ATOM 738 SG CYS A 77 0.598 6.607 -4.312 1.00 0.00 S ATOM 0 H CYS A 77 -1.757 5.677 -6.125 1.00 0.00 H new ATOM 0 HA CYS A 77 0.821 4.818 -6.507 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -1.035 4.851 -4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.595 4.227 -3.961 1.00 0.00 H new ATOM 0 HG CYS A 77 -0.180 7.253 -3.495 1.00 0.00 H new ATOM 743 N HIS A 78 -1.239 2.331 -6.177 1.00 0.00 N ATOM 744 CA HIS A 78 -1.367 0.880 -6.245 1.00 0.00 C ATOM 745 C HIS A 78 -0.380 0.294 -7.250 1.00 0.00 C ATOM 746 O HIS A 78 0.621 -0.311 -6.869 1.00 0.00 O ATOM 747 CB HIS A 78 -2.795 0.490 -6.629 1.00 0.00 C ATOM 748 CG HIS A 78 -2.883 -0.810 -7.368 1.00 0.00 C ATOM 749 ND1 HIS A 78 -3.719 -1.008 -8.446 1.00 0.00 N ATOM 750 CD2 HIS A 78 -2.232 -1.981 -7.179 1.00 0.00 C ATOM 751 CE1 HIS A 78 -3.580 -2.245 -8.887 1.00 0.00 C ATOM 752 NE2 HIS A 78 -2.683 -2.857 -8.135 1.00 0.00 N ATOM 0 H HIS A 78 -2.124 2.836 -6.234 1.00 0.00 H new ATOM 0 HA HIS A 78 -1.140 0.474 -5.259 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.401 0.426 -5.725 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.225 1.279 -7.246 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -1.495 -2.188 -6.418 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -4.110 -2.682 -9.721 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -2.375 -3.823 -8.246 1.00 0.00 H new ATOM 760 N GLU A 79 -0.670 0.479 -8.534 1.00 0.00 N ATOM 761 CA GLU A 79 0.193 -0.033 -9.593 1.00 0.00 C ATOM 762 C GLU A 79 1.649 0.348 -9.341 1.00 0.00 C ATOM 763 O GLU A 79 2.561 -0.439 -9.594 1.00 0.00 O ATOM 764 CB GLU A 79 -0.258 0.504 -10.953 1.00 0.00 C ATOM 765 CG GLU A 79 -0.114 2.010 -11.091 1.00 0.00 C ATOM 766 CD GLU A 79 -0.352 2.491 -12.509 1.00 0.00 C ATOM 767 OE1 GLU A 79 -1.513 2.434 -12.967 1.00 0.00 O ATOM 768 OE2 GLU A 79 0.620 2.925 -13.161 1.00 0.00 O ATOM 0 H GLU A 79 -1.495 0.979 -8.866 1.00 0.00 H new ATOM 0 HA GLU A 79 0.115 -1.120 -9.596 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.324 0.019 -11.737 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.301 0.231 -11.114 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.820 2.502 -10.421 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.886 2.306 -10.774 1.00 0.00 H new ATOM 775 N PHE A 80 1.858 1.561 -8.840 1.00 0.00 N ATOM 776 CA PHE A 80 3.203 2.048 -8.554 1.00 0.00 C ATOM 777 C PHE A 80 3.876 1.191 -7.486 1.00 0.00 C ATOM 778 O PHE A 80 5.084 0.955 -7.534 1.00 0.00 O ATOM 779 CB PHE A 80 3.153 3.507 -8.096 1.00 0.00 C ATOM 780 CG PHE A 80 2.920 4.479 -9.217 1.00 0.00 C ATOM 781 CD1 PHE A 80 3.916 4.738 -10.145 1.00 0.00 C ATOM 782 CD2 PHE A 80 1.706 5.135 -9.343 1.00 0.00 C ATOM 783 CE1 PHE A 80 3.706 5.632 -11.178 1.00 0.00 C ATOM 784 CE2 PHE A 80 1.490 6.030 -10.374 1.00 0.00 C ATOM 785 CZ PHE A 80 2.491 6.279 -11.292 1.00 0.00 C ATOM 0 H PHE A 80 1.114 2.224 -8.624 1.00 0.00 H new ATOM 0 HA PHE A 80 3.789 1.982 -9.471 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.360 3.620 -7.357 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.091 3.756 -7.599 1.00 0.00 H new ATOM 0 HD1 PHE A 80 4.868 4.235 -10.060 1.00 0.00 H new ATOM 0 HD2 PHE A 80 0.920 4.945 -8.628 1.00 0.00 H new ATOM 0 HE1 PHE A 80 4.491 5.824 -11.895 1.00 0.00 H new ATOM 0 HE2 PHE A 80 0.539 6.534 -10.461 1.00 0.00 H new ATOM 0 HZ PHE A 80 2.324 6.978 -12.098 1.00 0.00 H new ATOM 795 N VAL A 81 3.087 0.727 -6.523 1.00 0.00 N ATOM 796 CA VAL A 81 3.605 -0.104 -5.443 1.00 0.00 C ATOM 797 C VAL A 81 4.626 -1.108 -5.965 1.00 0.00 C ATOM 798 O VAL A 81 4.416 -1.745 -6.997 1.00 0.00 O ATOM 799 CB VAL A 81 2.473 -0.864 -4.727 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.046 -1.865 -3.735 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.534 0.110 -4.032 1.00 0.00 C ATOM 0 H VAL A 81 2.086 0.913 -6.469 1.00 0.00 H new ATOM 0 HA VAL A 81 4.089 0.566 -4.732 1.00 0.00 H new ATOM 0 HB VAL A 81 1.900 -1.415 -5.473 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.231 -2.392 -3.239 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.674 -2.582 -4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.644 -1.338 -2.991 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.740 -0.444 -3.531 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.091 0.690 -3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.097 0.783 -4.770 1.00 0.00 H new ATOM 811 N THR A 82 5.735 -1.246 -5.243 1.00 0.00 N ATOM 812 CA THR A 82 6.790 -2.173 -5.633 1.00 0.00 C ATOM 813 C THR A 82 6.964 -3.275 -4.595 1.00 0.00 C ATOM 814 O THR A 82 7.079 -4.452 -4.938 1.00 0.00 O ATOM 815 CB THR A 82 8.134 -1.445 -5.823 1.00 0.00 C ATOM 816 OG1 THR A 82 8.547 -0.847 -4.590 1.00 0.00 O ATOM 817 CG2 THR A 82 8.023 -0.376 -6.899 1.00 0.00 C ATOM 0 H THR A 82 5.925 -0.727 -4.385 1.00 0.00 H new ATOM 0 HA THR A 82 6.488 -2.616 -6.582 1.00 0.00 H new ATOM 0 HB THR A 82 8.877 -2.178 -6.137 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.403 -0.388 -4.720 1.00 0.00 H new ATOM 0 HG21 THR A 82 8.984 0.124 -7.015 1.00 0.00 H new ATOM 0 HG22 THR A 82 7.738 -0.839 -7.844 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.267 0.354 -6.610 1.00 0.00 H new ATOM 825 N PHE A 83 6.984 -2.887 -3.324 1.00 0.00 N ATOM 826 CA PHE A 83 7.145 -3.844 -2.235 1.00 0.00 C ATOM 827 C PHE A 83 6.331 -5.108 -2.497 1.00 0.00 C ATOM 828 O PHE A 83 5.272 -5.058 -3.121 1.00 0.00 O ATOM 829 CB PHE A 83 6.717 -3.214 -0.908 1.00 0.00 C ATOM 830 CG PHE A 83 6.468 -4.220 0.180 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.526 -4.864 0.801 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.177 -4.521 0.581 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.301 -5.790 1.803 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.946 -5.445 1.583 1.00 0.00 C ATOM 835 CZ PHE A 83 6.009 -6.081 2.193 1.00 0.00 C ATOM 0 H PHE A 83 6.891 -1.917 -3.023 1.00 0.00 H new ATOM 0 HA PHE A 83 8.199 -4.117 -2.177 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.489 -2.519 -0.579 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.810 -2.631 -1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.538 -4.640 0.499 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.342 -4.028 0.106 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.134 -6.285 2.280 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.935 -5.669 1.888 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.830 -6.805 2.974 1.00 0.00 H new ATOM 845 N GLU A 84 6.836 -6.240 -2.015 1.00 0.00 N ATOM 846 CA GLU A 84 6.157 -7.517 -2.198 1.00 0.00 C ATOM 847 C GLU A 84 5.374 -7.901 -0.946 1.00 0.00 C ATOM 848 O GLU A 84 5.926 -7.955 0.153 1.00 0.00 O ATOM 849 CB GLU A 84 7.169 -8.614 -2.537 1.00 0.00 C ATOM 850 CG GLU A 84 8.285 -8.749 -1.514 1.00 0.00 C ATOM 851 CD GLU A 84 9.273 -9.843 -1.870 1.00 0.00 C ATOM 852 OE1 GLU A 84 10.221 -9.562 -2.632 1.00 0.00 O ATOM 853 OE2 GLU A 84 9.096 -10.981 -1.386 1.00 0.00 O ATOM 0 H GLU A 84 7.712 -6.298 -1.496 1.00 0.00 H new ATOM 0 HA GLU A 84 5.456 -7.411 -3.026 1.00 0.00 H new ATOM 0 HB2 GLU A 84 6.646 -9.567 -2.619 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.606 -8.405 -3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 84 8.814 -7.800 -1.431 1.00 0.00 H new ATOM 0 HG3 GLU A 84 7.853 -8.959 -0.536 1.00 0.00 H new ATOM 860 N CYS A 85 4.084 -8.167 -1.121 1.00 0.00 N ATOM 861 CA CYS A 85 3.223 -8.546 -0.007 1.00 0.00 C ATOM 862 C CYS A 85 3.822 -9.712 0.772 1.00 0.00 C ATOM 863 O CYS A 85 4.277 -10.704 0.202 1.00 0.00 O ATOM 864 CB CYS A 85 1.830 -8.921 -0.517 1.00 0.00 C ATOM 865 SG CYS A 85 0.533 -8.875 0.762 1.00 0.00 S ATOM 0 H CYS A 85 3.612 -8.127 -2.024 1.00 0.00 H new ATOM 0 HA CYS A 85 3.140 -7.690 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.555 -8.241 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.869 -9.923 -0.944 1.00 0.00 H new ATOM 0 HG CYS A 85 0.568 -7.729 1.374 1.00 0.00 H new ATOM 870 N PRO A 86 3.824 -9.593 2.108 1.00 0.00 N ATOM 871 CA PRO A 86 4.364 -10.628 2.995 1.00 0.00 C ATOM 872 C PRO A 86 3.502 -11.885 3.011 1.00 0.00 C ATOM 873 O PRO A 86 4.006 -12.998 2.863 1.00 0.00 O ATOM 874 CB PRO A 86 4.356 -9.956 4.371 1.00 0.00 C ATOM 875 CG PRO A 86 3.288 -8.921 4.280 1.00 0.00 C ATOM 876 CD PRO A 86 3.299 -8.438 2.856 1.00 0.00 C ATOM 0 HA PRO A 86 5.350 -10.964 2.676 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.144 -10.675 5.162 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.323 -9.508 4.599 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.316 -9.339 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.480 -8.101 4.972 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.301 -8.161 2.518 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.932 -7.559 2.735 1.00 0.00 H new ATOM 884 N GLY A 87 2.197 -11.701 3.191 1.00 0.00 N ATOM 885 CA GLY A 87 1.286 -12.830 3.222 1.00 0.00 C ATOM 886 C GLY A 87 1.129 -13.486 1.865 1.00 0.00 C ATOM 887 O GLY A 87 1.331 -14.691 1.723 1.00 0.00 O ATOM 0 H GLY A 87 1.755 -10.790 3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.650 -13.567 3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.311 -12.496 3.576 1.00 0.00 H new ATOM 891 N ALA A 88 0.765 -12.691 0.863 1.00 0.00 N ATOM 892 CA ALA A 88 0.581 -13.202 -0.489 1.00 0.00 C ATOM 893 C ALA A 88 1.702 -14.162 -0.871 1.00 0.00 C ATOM 894 O ALA A 88 1.457 -15.327 -1.180 1.00 0.00 O ATOM 895 CB ALA A 88 0.509 -12.051 -1.482 1.00 0.00 C ATOM 0 H ALA A 88 0.592 -11.691 0.963 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.359 -13.753 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 88 0.371 -12.447 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.331 -11.404 -1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.435 -11.477 -1.441 1.00 0.00 H new