USER MOD reduce.3.24.130724 H: found=0, std=0, add=626, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 628 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 75 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 87 ASN : amide:sc= 0.272 X(o=0.27,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl -142:sc= -0.271 (180deg=-1.18) USER MOD Single : A 15 LYS NZ :NH3+ -156:sc= -2.41 (180deg=-3.36!) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.219 USER MOD Single : A 19 ASN : amide:sc= -0.429 K(o=-0.43,f=-1.4) USER MOD Single : A 27 SER OG : rot 56:sc= -0.107 USER MOD Single : A 29 ASN : amide:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0296 X(o=-0.03,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.598 K(o=-0.6,f=-2.1) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.154) USER MOD Single : A 56 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 61 SER OG : rot -152:sc= 0.351 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.054) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0291 USER MOD Single : A 67 ASN : amide:sc= -2.83! C(o=-2.8!,f=-4.1!) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc=0.000702 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 CYS SG : rot 14:sc= 0.185 USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 81 GLN : amide:sc= -0.419 K(o=-0.42,f=-6.5!) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 MET CE :methyl -158:sc= -0.31 (180deg=-1.3!) USER MOD Single : A 90 ASN : amide:sc= -0.259 K(o=-0.26,f=-3.3!) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LEU A 11 -8.272 -11.224 -2.852 1.00 0.00 N ATOM 155 CA LEU A 11 -8.926 -10.150 -2.110 1.00 0.00 C ATOM 156 C LEU A 11 -8.879 -10.428 -0.610 1.00 0.00 C ATOM 157 O LEU A 11 -8.933 -11.585 -0.189 1.00 0.00 O ATOM 158 CB LEU A 11 -10.381 -9.997 -2.568 1.00 0.00 C ATOM 159 CG LEU A 11 -11.246 -11.256 -2.435 1.00 0.00 C ATOM 160 CD1 LEU A 11 -12.618 -10.904 -1.880 1.00 0.00 C ATOM 161 CD2 LEU A 11 -11.376 -11.959 -3.781 1.00 0.00 C ATOM 0 HA LEU A 11 -8.392 -9.221 -2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.844 -9.196 -1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.385 -9.682 -3.612 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.759 -11.937 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.218 -11.810 -1.792 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.506 -10.446 -0.897 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.114 -10.204 -2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.993 -12.850 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.841 -11.285 -4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.387 -12.245 -4.139 1.00 0.00 H new ATOM 173 N SER A 12 -8.785 -9.359 0.189 1.00 0.00 N ATOM 174 CA SER A 12 -8.736 -9.480 1.649 1.00 0.00 C ATOM 175 C SER A 12 -7.474 -10.222 2.111 1.00 0.00 C ATOM 176 O SER A 12 -7.350 -11.435 1.928 1.00 0.00 O ATOM 177 CB SER A 12 -9.994 -10.192 2.166 1.00 0.00 C ATOM 178 OG SER A 12 -9.840 -10.599 3.515 1.00 0.00 O ATOM 0 H SER A 12 -8.741 -8.399 -0.153 1.00 0.00 H new ATOM 0 HA SER A 12 -8.700 -8.474 2.066 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.852 -9.525 2.081 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.203 -11.062 1.543 1.00 0.00 H new ATOM 0 HG SER A 12 -10.657 -11.048 3.817 1.00 0.00 H new ATOM 184 N ASN A 13 -6.540 -9.485 2.723 1.00 0.00 N ATOM 185 CA ASN A 13 -5.295 -10.073 3.219 1.00 0.00 C ATOM 186 C ASN A 13 -4.680 -9.206 4.322 1.00 0.00 C ATOM 187 O ASN A 13 -4.786 -9.533 5.505 1.00 0.00 O ATOM 188 CB ASN A 13 -4.293 -10.265 2.072 1.00 0.00 C ATOM 189 CG ASN A 13 -4.037 -11.728 1.759 1.00 0.00 C ATOM 190 OD1 ASN A 13 -4.517 -12.252 0.754 1.00 0.00 O ATOM 191 ND2 ASN A 13 -3.277 -12.399 2.619 1.00 0.00 N ATOM 0 H ASN A 13 -6.625 -8.482 2.886 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.531 -11.049 3.643 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.669 -9.767 1.179 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.351 -9.783 2.333 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.073 -13.385 2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.898 -11.928 3.440 1.00 0.00 H new ATOM 198 N MET A 14 -4.041 -8.100 3.925 1.00 0.00 N ATOM 199 CA MET A 14 -3.410 -7.185 4.877 1.00 0.00 C ATOM 200 C MET A 14 -2.857 -5.955 4.160 1.00 0.00 C ATOM 201 O MET A 14 -2.061 -6.079 3.229 1.00 0.00 O ATOM 202 CB MET A 14 -2.281 -7.893 5.635 1.00 0.00 C ATOM 203 CG MET A 14 -1.836 -7.159 6.890 1.00 0.00 C ATOM 204 SD MET A 14 -0.662 -8.108 7.874 1.00 0.00 S ATOM 205 CE MET A 14 -1.634 -9.568 8.244 1.00 0.00 C ATOM 0 H MET A 14 -3.948 -7.818 2.949 1.00 0.00 H new ATOM 0 HA MET A 14 -4.170 -6.864 5.589 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.611 -8.895 5.908 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.425 -8.009 4.970 1.00 0.00 H new ATOM 0 HG2 MET A 14 -1.382 -6.209 6.608 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.710 -6.927 7.499 1.00 0.00 H new ATOM 0 HE1 MET A 14 -1.426 -9.895 9.263 1.00 0.00 H new ATOM 0 HE2 MET A 14 -2.694 -9.334 8.147 1.00 0.00 H new ATOM 0 HE3 MET A 14 -1.373 -10.365 7.547 1.00 0.00 H new ATOM 215 N LYS A 15 -3.279 -4.768 4.596 1.00 0.00 N ATOM 216 CA LYS A 15 -2.821 -3.520 3.992 1.00 0.00 C ATOM 217 C LYS A 15 -2.627 -2.439 5.053 1.00 0.00 C ATOM 218 O LYS A 15 -3.312 -2.427 6.077 1.00 0.00 O ATOM 219 CB LYS A 15 -3.813 -3.042 2.930 1.00 0.00 C ATOM 220 CG LYS A 15 -3.181 -2.158 1.868 1.00 0.00 C ATOM 221 CD LYS A 15 -3.972 -2.185 0.572 1.00 0.00 C ATOM 222 CE LYS A 15 -3.573 -3.367 -0.299 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.975 -2.929 -1.591 1.00 0.00 N ATOM 0 H LYS A 15 -3.937 -4.646 5.365 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.860 -3.711 3.515 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.264 -3.909 2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.619 -2.493 3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.120 -1.134 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.160 -2.490 1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.037 -2.240 0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.808 -1.257 0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.858 -3.989 0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.449 -3.985 -0.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.089 -3.682 -2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.455 -2.067 -1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.963 -2.732 -1.456 1.00 0.00 H new ATOM 237 N PHE A 16 -1.683 -1.540 4.805 1.00 0.00 N ATOM 238 CA PHE A 16 -1.386 -0.459 5.737 1.00 0.00 C ATOM 239 C PHE A 16 -0.694 0.689 5.007 1.00 0.00 C ATOM 240 O PHE A 16 0.262 0.464 4.269 1.00 0.00 O ATOM 241 CB PHE A 16 -0.518 -0.989 6.881 1.00 0.00 C ATOM 242 CG PHE A 16 -0.116 0.049 7.892 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.046 0.944 8.398 1.00 0.00 C ATOM 244 CD2 PHE A 16 1.194 0.125 8.339 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.678 1.893 9.330 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.568 1.074 9.272 1.00 0.00 C ATOM 247 CZ PHE A 16 0.631 1.959 9.767 1.00 0.00 C ATOM 0 H PHE A 16 -1.108 -1.538 3.963 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.316 -0.077 6.158 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.059 -1.785 7.392 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.383 -1.436 6.460 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.070 0.898 8.059 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.931 -0.565 7.954 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.413 2.583 9.717 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.592 1.123 9.613 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.921 2.702 10.495 1.00 0.00 H new ATOM 257 N TYR A 17 -1.187 1.912 5.204 1.00 0.00 N ATOM 258 CA TYR A 17 -0.612 3.081 4.540 1.00 0.00 C ATOM 259 C TYR A 17 -0.198 4.151 5.550 1.00 0.00 C ATOM 260 O TYR A 17 -1.040 4.767 6.199 1.00 0.00 O ATOM 261 CB TYR A 17 -1.616 3.655 3.538 1.00 0.00 C ATOM 262 CG TYR A 17 -1.466 3.096 2.139 1.00 0.00 C ATOM 263 CD1 TYR A 17 -1.554 1.729 1.900 1.00 0.00 C ATOM 264 CD2 TYR A 17 -1.235 3.935 1.060 1.00 0.00 C ATOM 265 CE1 TYR A 17 -1.413 1.216 0.626 1.00 0.00 C ATOM 266 CE2 TYR A 17 -1.093 3.431 -0.219 1.00 0.00 C ATOM 267 CZ TYR A 17 -1.183 2.072 -0.432 1.00 0.00 C ATOM 268 OH TYR A 17 -1.037 1.566 -1.703 1.00 0.00 O ATOM 0 H TYR A 17 -1.978 2.118 5.814 1.00 0.00 H new ATOM 0 HA TYR A 17 0.286 2.763 4.010 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.626 3.454 3.894 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.501 4.738 3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.736 1.057 2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.165 5.001 1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.482 0.151 0.458 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.912 4.099 -1.048 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.882 2.301 -2.332 1.00 0.00 H new ATOM 278 N LEU A 18 1.109 4.362 5.676 1.00 0.00 N ATOM 279 CA LEU A 18 1.648 5.352 6.605 1.00 0.00 C ATOM 280 C LEU A 18 3.072 5.741 6.200 1.00 0.00 C ATOM 281 O LEU A 18 4.040 5.137 6.662 1.00 0.00 O ATOM 282 CB LEU A 18 1.637 4.794 8.035 1.00 0.00 C ATOM 283 CG LEU A 18 0.894 5.645 9.075 1.00 0.00 C ATOM 284 CD1 LEU A 18 -0.613 5.503 8.917 1.00 0.00 C ATOM 285 CD2 LEU A 18 1.315 5.253 10.484 1.00 0.00 C ATOM 0 H LEU A 18 1.818 3.858 5.144 1.00 0.00 H new ATOM 0 HA LEU A 18 1.021 6.243 6.570 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.186 3.802 8.015 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.668 4.669 8.365 1.00 0.00 H new ATOM 0 HG LEU A 18 1.159 6.689 8.908 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.117 6.115 9.665 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.907 5.833 7.921 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.896 4.459 9.052 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.778 5.866 11.208 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.081 4.202 10.655 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.387 5.409 10.600 1.00 0.00 H new ATOM 297 N ASN A 19 3.194 6.742 5.326 1.00 0.00 N ATOM 298 CA ASN A 19 4.506 7.194 4.854 1.00 0.00 C ATOM 299 C ASN A 19 5.385 7.666 6.014 1.00 0.00 C ATOM 300 O ASN A 19 4.883 8.157 7.027 1.00 0.00 O ATOM 301 CB ASN A 19 4.358 8.321 3.827 1.00 0.00 C ATOM 302 CG ASN A 19 3.555 7.903 2.607 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.326 7.950 2.613 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.248 7.492 1.550 1.00 0.00 N ATOM 0 H ASN A 19 2.405 7.254 4.932 1.00 0.00 H new ATOM 0 HA ASN A 19 4.990 6.341 4.379 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.874 9.176 4.299 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.348 8.650 3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.761 7.201 0.703 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.267 7.468 1.586 1.00 0.00 H new ATOM 311 N ARG A 20 6.701 7.518 5.851 1.00 0.00 N ATOM 312 CA ARG A 20 7.658 7.933 6.874 1.00 0.00 C ATOM 313 C ARG A 20 8.317 9.256 6.486 1.00 0.00 C ATOM 314 O ARG A 20 7.960 10.309 7.013 1.00 0.00 O ATOM 315 CB ARG A 20 8.717 6.842 7.090 1.00 0.00 C ATOM 316 CG ARG A 20 9.738 7.173 8.169 1.00 0.00 C ATOM 317 CD ARG A 20 11.067 6.480 7.907 1.00 0.00 C ATOM 318 NE ARG A 20 11.181 5.209 8.625 1.00 0.00 N ATOM 319 CZ ARG A 20 12.284 4.456 8.635 1.00 0.00 C ATOM 320 NH1 ARG A 20 13.362 4.826 7.948 1.00 0.00 N ATOM 321 NH2 ARG A 20 12.309 3.324 9.333 1.00 0.00 N ATOM 0 H ARG A 20 7.127 7.113 5.018 1.00 0.00 H new ATOM 0 HA ARG A 20 7.121 8.081 7.811 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.215 5.911 7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.241 6.668 6.150 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.890 8.252 8.210 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.353 6.869 9.142 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.177 6.302 6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.883 7.138 8.206 1.00 0.00 H new ATOM 0 HE ARG A 20 10.370 4.879 9.148 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.350 5.691 7.408 1.00 0.00 H new ATOM 0 HH12 ARG A 20 14.200 4.244 7.962 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.486 3.032 9.860 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.151 2.748 9.341 1.00 0.00 H new ATOM 397 N ASP A 26 5.749 10.722 -3.759 1.00 0.00 N ATOM 398 CA ASP A 26 5.496 9.510 -4.530 1.00 0.00 C ATOM 399 C ASP A 26 4.013 9.150 -4.500 1.00 0.00 C ATOM 400 O ASP A 26 3.435 8.788 -5.526 1.00 0.00 O ATOM 401 CB ASP A 26 6.332 8.345 -3.990 1.00 0.00 C ATOM 402 CG ASP A 26 6.644 7.309 -5.054 1.00 0.00 C ATOM 403 OD1 ASP A 26 7.096 7.700 -6.153 1.00 0.00 O ATOM 404 OD2 ASP A 26 6.436 6.106 -4.790 1.00 0.00 O ATOM 0 HA ASP A 26 5.786 9.700 -5.564 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.265 8.732 -3.580 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.796 7.868 -3.169 1.00 0.00 H new ATOM 409 N SER A 27 3.404 9.257 -3.317 1.00 0.00 N ATOM 410 CA SER A 27 1.985 8.948 -3.143 1.00 0.00 C ATOM 411 C SER A 27 1.531 9.262 -1.718 1.00 0.00 C ATOM 412 O SER A 27 2.118 8.769 -0.751 1.00 0.00 O ATOM 413 CB SER A 27 1.719 7.473 -3.460 1.00 0.00 C ATOM 414 OG SER A 27 1.079 7.321 -4.717 1.00 0.00 O ATOM 0 H SER A 27 3.874 9.557 -2.463 1.00 0.00 H new ATOM 0 HA SER A 27 1.416 9.570 -3.834 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.661 6.924 -3.461 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.097 7.038 -2.678 1.00 0.00 H new ATOM 0 HG SER A 27 1.621 7.746 -5.414 1.00 0.00 H new ATOM 420 N LEU A 28 0.485 10.082 -1.593 1.00 0.00 N ATOM 421 CA LEU A 28 -0.042 10.459 -0.282 1.00 0.00 C ATOM 422 C LEU A 28 -1.567 10.564 -0.309 1.00 0.00 C ATOM 423 O LEU A 28 -2.261 9.752 0.302 1.00 0.00 O ATOM 424 CB LEU A 28 0.565 11.786 0.182 1.00 0.00 C ATOM 425 CG LEU A 28 2.084 11.781 0.373 1.00 0.00 C ATOM 426 CD1 LEU A 28 2.635 13.195 0.275 1.00 0.00 C ATOM 427 CD2 LEU A 28 2.448 11.152 1.710 1.00 0.00 C ATOM 0 H LEU A 28 -0.012 10.496 -2.382 1.00 0.00 H new ATOM 0 HA LEU A 28 0.236 9.676 0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.310 12.557 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.098 12.070 1.125 1.00 0.00 H new ATOM 0 HG LEU A 28 2.533 11.183 -0.420 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.716 13.175 0.413 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.402 13.609 -0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.182 13.816 1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.531 11.156 1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.991 11.724 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.083 10.125 1.740 1.00 0.00 H new ATOM 439 N ASN A 29 -2.082 11.568 -1.020 1.00 0.00 N ATOM 440 CA ASN A 29 -3.527 11.775 -1.124 1.00 0.00 C ATOM 441 C ASN A 29 -4.109 10.997 -2.302 1.00 0.00 C ATOM 442 O ASN A 29 -5.233 10.501 -2.231 1.00 0.00 O ATOM 443 CB ASN A 29 -3.849 13.265 -1.278 1.00 0.00 C ATOM 444 CG ASN A 29 -4.061 13.953 0.059 1.00 0.00 C ATOM 445 OD1 ASN A 29 -5.048 13.703 0.749 1.00 0.00 O ATOM 446 ND2 ASN A 29 -3.130 14.825 0.431 1.00 0.00 N ATOM 0 H ASN A 29 -1.521 12.249 -1.531 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.982 11.406 -0.205 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.035 13.756 -1.811 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.745 13.379 -1.888 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.218 15.317 1.320 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.327 15.002 -0.172 1.00 0.00 H new ATOM 453 N ASP A 30 -3.336 10.897 -3.387 1.00 0.00 N ATOM 454 CA ASP A 30 -3.776 10.179 -4.585 1.00 0.00 C ATOM 455 C ASP A 30 -4.093 8.716 -4.267 1.00 0.00 C ATOM 456 O ASP A 30 -5.042 8.150 -4.811 1.00 0.00 O ATOM 457 CB ASP A 30 -2.704 10.255 -5.680 1.00 0.00 C ATOM 458 CG ASP A 30 -2.172 11.662 -5.888 1.00 0.00 C ATOM 459 OD1 ASP A 30 -2.930 12.517 -6.392 1.00 0.00 O ATOM 460 OD2 ASP A 30 -0.997 11.908 -5.545 1.00 0.00 O ATOM 0 H ASP A 30 -2.404 11.304 -3.460 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.687 10.658 -4.944 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.877 9.594 -5.419 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.122 9.888 -6.617 1.00 0.00 H new ATOM 465 N ILE A 31 -3.296 8.114 -3.381 1.00 0.00 N ATOM 466 CA ILE A 31 -3.501 6.718 -2.991 1.00 0.00 C ATOM 467 C ILE A 31 -4.799 6.540 -2.212 1.00 0.00 C ATOM 468 O ILE A 31 -5.429 5.493 -2.292 1.00 0.00 O ATOM 469 CB ILE A 31 -2.332 6.166 -2.150 1.00 0.00 C ATOM 470 CG1 ILE A 31 -2.077 7.052 -0.922 1.00 0.00 C ATOM 471 CG2 ILE A 31 -1.086 6.049 -3.011 1.00 0.00 C ATOM 472 CD1 ILE A 31 -0.700 6.882 -0.311 1.00 0.00 C ATOM 0 H ILE A 31 -2.507 8.569 -2.922 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.556 6.154 -3.922 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.596 5.172 -1.788 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.210 8.096 -1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.829 6.830 -0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.264 5.659 -2.411 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.281 5.372 -3.843 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.817 7.032 -3.398 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.600 7.542 0.551 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.568 5.848 0.007 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.060 7.134 -1.051 1.00 0.00 H new ATOM 484 N ASP A 32 -5.198 7.572 -1.468 1.00 0.00 N ATOM 485 CA ASP A 32 -6.432 7.525 -0.686 1.00 0.00 C ATOM 486 C ASP A 32 -7.631 7.194 -1.578 1.00 0.00 C ATOM 487 O ASP A 32 -8.606 6.595 -1.121 1.00 0.00 O ATOM 488 CB ASP A 32 -6.658 8.861 0.027 1.00 0.00 C ATOM 489 CG ASP A 32 -7.849 8.824 0.964 1.00 0.00 C ATOM 490 OD1 ASP A 32 -7.775 8.118 1.991 1.00 0.00 O ATOM 491 OD2 ASP A 32 -8.856 9.501 0.669 1.00 0.00 O ATOM 0 H ASP A 32 -4.684 8.450 -1.391 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.333 6.737 0.060 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.763 9.124 0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.808 9.645 -0.716 1.00 0.00 H new ATOM 496 N GLN A 33 -7.548 7.587 -2.851 1.00 0.00 N ATOM 497 CA GLN A 33 -8.621 7.333 -3.803 1.00 0.00 C ATOM 498 C GLN A 33 -8.496 5.942 -4.423 1.00 0.00 C ATOM 499 O GLN A 33 -9.462 5.177 -4.438 1.00 0.00 O ATOM 500 CB GLN A 33 -8.619 8.405 -4.894 1.00 0.00 C ATOM 501 CG GLN A 33 -9.763 8.269 -5.887 1.00 0.00 C ATOM 502 CD GLN A 33 -9.744 9.349 -6.952 1.00 0.00 C ATOM 503 OE1 GLN A 33 -10.720 10.078 -7.129 1.00 0.00 O ATOM 504 NE2 GLN A 33 -8.632 9.458 -7.671 1.00 0.00 N ATOM 0 H GLN A 33 -6.747 8.082 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.568 7.374 -3.265 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.671 9.388 -4.425 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.673 8.359 -5.434 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.709 7.291 -6.366 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.711 8.310 -5.351 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -7.846 8.834 -7.492 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.565 10.166 -8.402 1.00 0.00 H new ATOM 513 N LEU A 34 -7.304 5.612 -4.926 1.00 0.00 N ATOM 514 CA LEU A 34 -7.070 4.300 -5.536 1.00 0.00 C ATOM 515 C LEU A 34 -7.121 3.192 -4.483 1.00 0.00 C ATOM 516 O LEU A 34 -7.395 2.033 -4.804 1.00 0.00 O ATOM 517 CB LEU A 34 -5.723 4.271 -6.269 1.00 0.00 C ATOM 518 CG LEU A 34 -4.480 4.210 -5.374 1.00 0.00 C ATOM 519 CD1 LEU A 34 -4.095 2.767 -5.081 1.00 0.00 C ATOM 520 CD2 LEU A 34 -3.320 4.947 -6.027 1.00 0.00 C ATOM 0 H LEU A 34 -6.492 6.229 -4.924 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.864 4.124 -6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.711 3.408 -6.935 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.653 5.159 -6.897 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.716 4.699 -4.429 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.210 2.749 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.919 2.267 -4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.880 2.251 -6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.445 4.895 -5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.089 4.485 -6.987 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.594 5.990 -6.183 1.00 0.00 H new ATOM 532 N ALA A 35 -6.866 3.558 -3.225 1.00 0.00 N ATOM 533 CA ALA A 35 -6.892 2.601 -2.123 1.00 0.00 C ATOM 534 C ALA A 35 -8.312 2.408 -1.603 1.00 0.00 C ATOM 535 O ALA A 35 -8.619 1.377 -1.003 1.00 0.00 O ATOM 536 CB ALA A 35 -5.969 3.044 -0.999 1.00 0.00 C ATOM 0 H ALA A 35 -6.639 4.513 -2.946 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.534 1.644 -2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.006 2.315 -0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.948 3.119 -1.374 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.290 4.017 -0.626 1.00 0.00 H new ATOM 542 N ARG A 36 -9.184 3.393 -1.850 1.00 0.00 N ATOM 543 CA ARG A 36 -10.579 3.306 -1.420 1.00 0.00 C ATOM 544 C ARG A 36 -11.215 2.034 -1.982 1.00 0.00 C ATOM 545 O ARG A 36 -12.053 1.408 -1.333 1.00 0.00 O ATOM 546 CB ARG A 36 -11.366 4.539 -1.882 1.00 0.00 C ATOM 547 CG ARG A 36 -12.156 5.210 -0.769 1.00 0.00 C ATOM 548 CD ARG A 36 -13.455 5.811 -1.289 1.00 0.00 C ATOM 549 NE ARG A 36 -13.727 7.123 -0.701 1.00 0.00 N ATOM 550 CZ ARG A 36 -14.169 7.308 0.549 1.00 0.00 C ATOM 551 NH1 ARG A 36 -14.376 6.268 1.354 1.00 0.00 N ATOM 552 NH2 ARG A 36 -14.397 8.539 0.993 1.00 0.00 N ATOM 0 H ARG A 36 -8.947 4.254 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.607 3.270 -0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.673 5.262 -2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.052 4.245 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -12.378 4.482 0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.550 5.992 -0.312 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.403 5.904 -2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.281 5.136 -1.066 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.570 7.948 -1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.198 5.321 1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.713 6.418 2.305 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.235 9.340 0.382 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -14.734 8.684 1.945 1.00 0.00 H new ATOM 566 N LEU A 37 -10.785 1.652 -3.187 1.00 0.00 N ATOM 567 CA LEU A 37 -11.280 0.448 -3.843 1.00 0.00 C ATOM 568 C LEU A 37 -10.650 -0.799 -3.220 1.00 0.00 C ATOM 569 O LEU A 37 -11.325 -1.808 -3.016 1.00 0.00 O ATOM 570 CB LEU A 37 -10.971 0.498 -5.342 1.00 0.00 C ATOM 571 CG LEU A 37 -12.102 1.039 -6.220 1.00 0.00 C ATOM 572 CD1 LEU A 37 -12.055 2.559 -6.283 1.00 0.00 C ATOM 573 CD2 LEU A 37 -12.028 0.439 -7.619 1.00 0.00 C ATOM 0 H LEU A 37 -10.090 2.166 -3.728 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.360 0.399 -3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.086 1.116 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.719 -0.508 -5.679 1.00 0.00 H new ATOM 0 HG LEU A 37 -13.052 0.747 -5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -12.868 2.922 -6.912 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -12.163 2.968 -5.279 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -11.101 2.876 -6.703 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -12.840 0.836 -8.228 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.072 0.697 -8.075 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.119 -0.645 -7.555 1.00 0.00 H new ATOM 585 N ILE A 38 -9.352 -0.715 -2.912 1.00 0.00 N ATOM 586 CA ILE A 38 -8.627 -1.830 -2.301 1.00 0.00 C ATOM 587 C ILE A 38 -9.112 -2.084 -0.873 1.00 0.00 C ATOM 588 O ILE A 38 -9.086 -3.218 -0.393 1.00 0.00 O ATOM 589 CB ILE A 38 -7.099 -1.587 -2.281 1.00 0.00 C ATOM 590 CG1 ILE A 38 -6.606 -1.086 -3.644 1.00 0.00 C ATOM 591 CG2 ILE A 38 -6.366 -2.862 -1.886 1.00 0.00 C ATOM 592 CD1 ILE A 38 -6.887 -2.040 -4.786 1.00 0.00 C ATOM 0 H ILE A 38 -8.783 0.115 -3.077 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.831 -2.706 -2.917 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.886 -0.817 -1.540 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -7.077 -0.127 -3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.532 -0.908 -3.588 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.292 -2.676 -1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.689 -3.175 -0.893 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -6.591 -3.649 -2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -6.509 -1.616 -5.716 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -6.393 -2.992 -4.594 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -7.962 -2.200 -4.871 1.00 0.00 H new ATOM 604 N ARG A 39 -9.570 -1.022 -0.205 1.00 0.00 N ATOM 605 CA ARG A 39 -10.082 -1.126 1.155 1.00 0.00 C ATOM 606 C ARG A 39 -11.450 -1.801 1.151 1.00 0.00 C ATOM 607 O ARG A 39 -11.843 -2.436 2.129 1.00 0.00 O ATOM 608 CB ARG A 39 -10.188 0.264 1.789 1.00 0.00 C ATOM 609 CG ARG A 39 -10.146 0.246 3.308 1.00 0.00 C ATOM 610 CD ARG A 39 -11.225 1.133 3.908 1.00 0.00 C ATOM 611 NE ARG A 39 -12.571 0.678 3.555 1.00 0.00 N ATOM 612 CZ ARG A 39 -13.664 1.444 3.621 1.00 0.00 C ATOM 613 NH1 ARG A 39 -13.584 2.702 4.046 1.00 0.00 N ATOM 614 NH2 ARG A 39 -14.842 0.946 3.261 1.00 0.00 N ATOM 0 H ARG A 39 -9.595 -0.078 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.390 -1.730 1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.373 0.886 1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.118 0.732 1.465 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.275 -0.776 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.167 0.582 3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.120 1.147 4.993 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.086 2.157 3.561 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.682 -0.285 3.238 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.683 3.090 4.325 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -14.424 3.279 4.093 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -14.910 -0.018 2.935 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -15.678 1.528 3.310 1.00 0.00 H new ATOM 628 N ALA A 40 -12.167 -1.659 0.032 1.00 0.00 N ATOM 629 CA ALA A 40 -13.487 -2.255 -0.123 1.00 0.00 C ATOM 630 C ALA A 40 -13.402 -3.649 -0.759 1.00 0.00 C ATOM 631 O ALA A 40 -14.403 -4.364 -0.831 1.00 0.00 O ATOM 632 CB ALA A 40 -14.381 -1.344 -0.952 1.00 0.00 C ATOM 0 H ALA A 40 -11.848 -1.132 -0.781 1.00 0.00 H new ATOM 0 HA ALA A 40 -13.923 -2.371 0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -15.365 -1.801 -1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -14.481 -0.380 -0.453 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.938 -1.198 -1.937 1.00 0.00 H new ATOM 638 N ASN A 41 -12.204 -4.029 -1.218 1.00 0.00 N ATOM 639 CA ASN A 41 -11.982 -5.332 -1.848 1.00 0.00 C ATOM 640 C ASN A 41 -12.198 -6.479 -0.858 1.00 0.00 C ATOM 641 O ASN A 41 -12.560 -7.587 -1.252 1.00 0.00 O ATOM 642 CB ASN A 41 -10.555 -5.405 -2.406 1.00 0.00 C ATOM 643 CG ASN A 41 -10.390 -6.481 -3.464 1.00 0.00 C ATOM 644 OD1 ASN A 41 -9.485 -7.310 -3.381 1.00 0.00 O ATOM 645 ND2 ASN A 41 -11.260 -6.475 -4.471 1.00 0.00 N ATOM 0 H ASN A 41 -11.369 -3.446 -1.163 1.00 0.00 H new ATOM 0 HA ASN A 41 -12.705 -5.437 -2.657 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.287 -4.438 -2.833 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -9.860 -5.596 -1.589 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -11.190 -7.175 -5.210 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -11.997 -5.771 -4.504 1.00 0.00 H new ATOM 652 N GLY A 42 -11.960 -6.202 0.425 1.00 0.00 N ATOM 653 CA GLY A 42 -12.119 -7.214 1.456 1.00 0.00 C ATOM 654 C GLY A 42 -11.093 -7.069 2.569 1.00 0.00 C ATOM 655 O GLY A 42 -11.343 -7.479 3.702 1.00 0.00 O ATOM 0 H GLY A 42 -11.659 -5.290 0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -13.122 -7.146 1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.029 -8.204 1.008 1.00 0.00 H new ATOM 659 N GLY A 43 -9.937 -6.481 2.244 1.00 0.00 N ATOM 660 CA GLY A 43 -8.889 -6.293 3.233 1.00 0.00 C ATOM 661 C GLY A 43 -9.116 -5.071 4.104 1.00 0.00 C ATOM 662 O GLY A 43 -10.254 -4.752 4.452 1.00 0.00 O ATOM 0 H GLY A 43 -9.712 -6.133 1.312 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.829 -7.179 3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.929 -6.199 2.725 1.00 0.00 H new ATOM 666 N GLU A 44 -8.028 -4.392 4.460 1.00 0.00 N ATOM 667 CA GLU A 44 -8.106 -3.202 5.300 1.00 0.00 C ATOM 668 C GLU A 44 -6.894 -2.304 5.080 1.00 0.00 C ATOM 669 O GLU A 44 -5.759 -2.723 5.297 1.00 0.00 O ATOM 670 CB GLU A 44 -8.195 -3.610 6.773 1.00 0.00 C ATOM 671 CG GLU A 44 -8.488 -2.451 7.716 1.00 0.00 C ATOM 672 CD GLU A 44 -9.640 -2.733 8.665 1.00 0.00 C ATOM 673 OE1 GLU A 44 -9.736 -3.871 9.173 1.00 0.00 O ATOM 674 OE2 GLU A 44 -10.445 -1.808 8.907 1.00 0.00 O ATOM 0 H GLU A 44 -7.081 -4.647 4.179 1.00 0.00 H new ATOM 0 HA GLU A 44 -9.001 -2.644 5.026 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.975 -4.363 6.885 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.256 -4.078 7.068 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.593 -2.227 8.297 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -8.718 -1.562 7.129 1.00 0.00 H new ATOM 681 N VAL A 45 -7.144 -1.070 4.649 1.00 0.00 N ATOM 682 CA VAL A 45 -6.073 -0.105 4.399 1.00 0.00 C ATOM 683 C VAL A 45 -6.441 1.280 4.940 1.00 0.00 C ATOM 684 O VAL A 45 -7.609 1.669 4.929 1.00 0.00 O ATOM 685 CB VAL A 45 -5.747 0.000 2.891 1.00 0.00 C ATOM 686 CG1 VAL A 45 -6.951 0.499 2.106 1.00 0.00 C ATOM 687 CG2 VAL A 45 -4.541 0.900 2.661 1.00 0.00 C ATOM 0 H VAL A 45 -8.081 -0.713 4.465 1.00 0.00 H new ATOM 0 HA VAL A 45 -5.189 -0.468 4.923 1.00 0.00 H new ATOM 0 HB VAL A 45 -5.501 -0.998 2.530 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.695 0.564 1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.783 -0.194 2.236 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -7.240 1.485 2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.330 0.959 1.593 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.753 1.898 3.045 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.675 0.488 3.180 1.00 0.00 H new ATOM 697 N LEU A 46 -5.433 2.014 5.411 1.00 0.00 N ATOM 698 CA LEU A 46 -5.643 3.355 5.956 1.00 0.00 C ATOM 699 C LEU A 46 -4.646 4.342 5.354 1.00 0.00 C ATOM 700 O LEU A 46 -3.496 4.402 5.782 1.00 0.00 O ATOM 701 CB LEU A 46 -5.501 3.341 7.485 1.00 0.00 C ATOM 702 CG LEU A 46 -6.177 2.167 8.200 1.00 0.00 C ATOM 703 CD1 LEU A 46 -5.822 2.169 9.682 1.00 0.00 C ATOM 704 CD2 LEU A 46 -7.687 2.221 8.010 1.00 0.00 C ATOM 0 H LEU A 46 -4.462 1.702 5.426 1.00 0.00 H new ATOM 0 HA LEU A 46 -6.653 3.672 5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.440 3.333 7.734 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.913 4.270 7.879 1.00 0.00 H new ATOM 0 HG LEU A 46 -5.811 1.239 7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.311 1.328 10.174 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.742 2.079 9.798 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.159 3.101 10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -8.149 1.379 8.525 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.072 3.154 8.422 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -7.922 2.169 6.947 1.00 0.00 H new ATOM 716 N ASP A 47 -5.090 5.109 4.358 1.00 0.00 N ATOM 717 CA ASP A 47 -4.224 6.088 3.697 1.00 0.00 C ATOM 718 C ASP A 47 -4.113 7.368 4.524 1.00 0.00 C ATOM 719 O ASP A 47 -5.055 8.160 4.587 1.00 0.00 O ATOM 720 CB ASP A 47 -4.748 6.416 2.294 1.00 0.00 C ATOM 721 CG ASP A 47 -4.998 5.176 1.460 1.00 0.00 C ATOM 722 OD1 ASP A 47 -6.047 4.526 1.662 1.00 0.00 O ATOM 723 OD2 ASP A 47 -4.146 4.853 0.607 1.00 0.00 O ATOM 0 H ASP A 47 -6.041 5.072 3.991 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.232 5.646 3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.674 6.984 2.380 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.029 7.055 1.782 1.00 0.00 H new ATOM 728 N SER A 48 -2.956 7.564 5.158 1.00 0.00 N ATOM 729 CA SER A 48 -2.721 8.746 5.981 1.00 0.00 C ATOM 730 C SER A 48 -1.343 9.348 5.698 1.00 0.00 C ATOM 731 O SER A 48 -0.337 8.635 5.677 1.00 0.00 O ATOM 732 CB SER A 48 -2.850 8.391 7.468 1.00 0.00 C ATOM 733 OG SER A 48 -2.340 9.424 8.296 1.00 0.00 O ATOM 0 H SER A 48 -2.168 6.918 5.116 1.00 0.00 H new ATOM 0 HA SER A 48 -3.475 9.491 5.728 1.00 0.00 H new ATOM 0 HB2 SER A 48 -3.898 8.213 7.711 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.314 7.464 7.670 1.00 0.00 H new ATOM 0 HG SER A 48 -2.438 9.168 9.237 1.00 0.00 H new ATOM 739 N LYS A 49 -1.310 10.666 5.488 1.00 0.00 N ATOM 740 CA LYS A 49 -0.059 11.375 5.212 1.00 0.00 C ATOM 741 C LYS A 49 0.896 11.272 6.405 1.00 0.00 C ATOM 742 O LYS A 49 0.459 11.125 7.548 1.00 0.00 O ATOM 743 CB LYS A 49 -0.332 12.851 4.900 1.00 0.00 C ATOM 744 CG LYS A 49 -1.358 13.073 3.797 1.00 0.00 C ATOM 745 CD LYS A 49 -1.498 14.550 3.460 1.00 0.00 C ATOM 746 CE LYS A 49 -2.850 15.098 3.898 1.00 0.00 C ATOM 747 NZ LYS A 49 -2.952 15.231 5.381 1.00 0.00 N ATOM 0 H LYS A 49 -2.136 11.264 5.504 1.00 0.00 H new ATOM 0 HA LYS A 49 0.406 10.908 4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.677 13.345 5.808 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.604 13.330 4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.061 12.521 2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.324 12.676 4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.701 15.112 3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.378 14.692 2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.012 16.072 3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.641 14.439 3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.888 15.607 5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.824 14.298 5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.215 15.880 5.723 1.00 0.00 H new ATOM 761 N PRO A 50 2.218 11.351 6.155 1.00 0.00 N ATOM 762 CA PRO A 50 3.231 11.268 7.214 1.00 0.00 C ATOM 763 C PRO A 50 3.187 12.472 8.156 1.00 0.00 C ATOM 764 O PRO A 50 3.347 13.614 7.723 1.00 0.00 O ATOM 765 CB PRO A 50 4.557 11.237 6.447 1.00 0.00 C ATOM 766 CG PRO A 50 4.256 11.874 5.135 1.00 0.00 C ATOM 767 CD PRO A 50 2.826 11.529 4.823 1.00 0.00 C ATOM 0 HA PRO A 50 3.076 10.399 7.854 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.335 11.782 6.981 1.00 0.00 H new ATOM 0 HB3 PRO A 50 4.915 10.216 6.317 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.394 12.954 5.185 1.00 0.00 H new ATOM 0 HG3 PRO A 50 4.925 11.503 4.359 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.335 12.323 4.260 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.753 10.621 4.224 1.00 0.00 H new ATOM 775 N ARG A 51 2.970 12.207 9.443 1.00 0.00 N ATOM 776 CA ARG A 51 2.908 13.268 10.445 1.00 0.00 C ATOM 777 C ARG A 51 4.077 13.164 11.417 1.00 0.00 C ATOM 778 O ARG A 51 5.027 13.946 11.339 1.00 0.00 O ATOM 779 CB ARG A 51 1.583 13.208 11.209 1.00 0.00 C ATOM 780 CG ARG A 51 0.431 13.881 10.480 1.00 0.00 C ATOM 781 CD ARG A 51 0.116 15.248 11.070 1.00 0.00 C ATOM 782 NE ARG A 51 1.278 16.142 11.049 1.00 0.00 N ATOM 783 CZ ARG A 51 1.403 17.226 11.820 1.00 0.00 C ATOM 784 NH1 ARG A 51 0.431 17.576 12.656 1.00 0.00 N ATOM 785 NH2 ARG A 51 2.504 17.967 11.748 1.00 0.00 N ATOM 0 H ARG A 51 2.834 11.267 9.816 1.00 0.00 H new ATOM 0 HA ARG A 51 2.972 14.225 9.927 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.326 12.165 11.393 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.712 13.681 12.182 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.681 13.989 9.425 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.454 13.248 10.535 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.701 15.704 10.510 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.229 15.128 12.097 1.00 0.00 H new ATOM 0 HE ARG A 51 2.038 15.923 10.406 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.419 17.015 12.713 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.535 18.405 13.241 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.252 17.708 11.105 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.601 18.795 12.336 1.00 0.00 H new ATOM 799 N GLU A 52 4.010 12.189 12.322 1.00 0.00 N ATOM 800 CA GLU A 52 5.071 11.980 13.298 1.00 0.00 C ATOM 801 C GLU A 52 6.119 11.027 12.738 1.00 0.00 C ATOM 802 O GLU A 52 5.801 9.898 12.354 1.00 0.00 O ATOM 803 CB GLU A 52 4.498 11.419 14.603 1.00 0.00 C ATOM 804 CG GLU A 52 4.290 12.468 15.685 1.00 0.00 C ATOM 805 CD GLU A 52 5.514 12.660 16.561 1.00 0.00 C ATOM 806 OE1 GLU A 52 5.961 11.674 17.185 1.00 0.00 O ATOM 807 OE2 GLU A 52 6.025 13.797 16.622 1.00 0.00 O ATOM 0 H GLU A 52 3.232 11.534 12.397 1.00 0.00 H new ATOM 0 HA GLU A 52 5.540 12.941 13.508 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.544 10.935 14.391 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.169 10.648 14.982 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.030 13.418 15.218 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.445 12.177 16.309 1.00 0.00 H new ATOM 814 N SER A 53 7.365 11.484 12.694 1.00 0.00 N ATOM 815 CA SER A 53 8.459 10.669 12.180 1.00 0.00 C ATOM 816 C SER A 53 9.206 9.983 13.320 1.00 0.00 C ATOM 817 O SER A 53 10.081 10.574 13.952 1.00 0.00 O ATOM 818 CB SER A 53 9.422 11.522 11.348 1.00 0.00 C ATOM 819 OG SER A 53 10.063 10.741 10.354 1.00 0.00 O ATOM 0 H SER A 53 7.643 12.414 13.008 1.00 0.00 H new ATOM 0 HA SER A 53 8.034 9.899 11.536 1.00 0.00 H new ATOM 0 HB2 SER A 53 8.876 12.339 10.877 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.170 11.973 12.000 1.00 0.00 H new ATOM 0 HG SER A 53 10.671 11.307 9.835 1.00 0.00 H new ATOM 825 N LYS A 54 8.846 8.727 13.571 1.00 0.00 N ATOM 826 CA LYS A 54 9.468 7.935 14.629 1.00 0.00 C ATOM 827 C LYS A 54 9.912 6.570 14.091 1.00 0.00 C ATOM 828 O LYS A 54 9.890 5.574 14.816 1.00 0.00 O ATOM 829 CB LYS A 54 8.479 7.747 15.787 1.00 0.00 C ATOM 830 CG LYS A 54 7.236 6.952 15.406 1.00 0.00 C ATOM 831 CD LYS A 54 5.969 7.584 15.958 1.00 0.00 C ATOM 832 CE LYS A 54 4.784 7.352 15.035 1.00 0.00 C ATOM 833 NZ LYS A 54 3.574 8.094 15.483 1.00 0.00 N ATOM 0 H LYS A 54 8.121 8.232 13.052 1.00 0.00 H new ATOM 0 HA LYS A 54 10.349 8.466 14.991 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.986 7.240 16.608 1.00 0.00 H new ATOM 0 HB3 LYS A 54 8.174 8.726 16.156 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.166 6.886 14.320 1.00 0.00 H new ATOM 0 HG3 LYS A 54 7.327 5.933 15.782 1.00 0.00 H new ATOM 0 HD2 LYS A 54 5.752 7.168 16.942 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.123 8.655 16.092 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.046 7.663 14.024 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.561 6.286 14.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.877 8.120 14.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.159 7.616 16.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.839 9.066 15.743 1.00 0.00 H new ATOM 847 N GLU A 55 10.297 6.539 12.806 1.00 0.00 N ATOM 848 CA GLU A 55 10.732 5.309 12.133 1.00 0.00 C ATOM 849 C GLU A 55 9.762 4.143 12.387 1.00 0.00 C ATOM 850 O GLU A 55 10.144 2.973 12.296 1.00 0.00 O ATOM 851 CB GLU A 55 12.165 4.929 12.545 1.00 0.00 C ATOM 852 CG GLU A 55 12.306 4.451 13.985 1.00 0.00 C ATOM 853 CD GLU A 55 13.621 3.735 14.240 1.00 0.00 C ATOM 854 OE1 GLU A 55 13.998 2.868 13.421 1.00 0.00 O ATOM 855 OE2 GLU A 55 14.274 4.040 15.261 1.00 0.00 O ATOM 0 H GLU A 55 10.315 7.364 12.207 1.00 0.00 H new ATOM 0 HA GLU A 55 10.727 5.510 11.062 1.00 0.00 H new ATOM 0 HB2 GLU A 55 12.524 4.145 11.879 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.812 5.793 12.398 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.227 5.306 14.656 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.480 3.781 14.223 1.00 0.00 H new ATOM 862 N ASN A 56 8.503 4.475 12.690 1.00 0.00 N ATOM 863 CA ASN A 56 7.475 3.473 12.951 1.00 0.00 C ATOM 864 C ASN A 56 6.388 3.497 11.871 1.00 0.00 C ATOM 865 O ASN A 56 5.706 2.496 11.652 1.00 0.00 O ATOM 866 CB ASN A 56 6.851 3.703 14.331 1.00 0.00 C ATOM 867 CG ASN A 56 6.156 2.468 14.869 1.00 0.00 C ATOM 868 OD1 ASN A 56 6.705 1.742 15.697 1.00 0.00 O ATOM 869 ND2 ASN A 56 4.937 2.218 14.399 1.00 0.00 N ATOM 0 H ASN A 56 8.174 5.438 12.760 1.00 0.00 H new ATOM 0 HA ASN A 56 7.949 2.492 12.931 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.628 4.012 15.030 1.00 0.00 H new ATOM 0 HB3 ASN A 56 6.134 4.521 14.270 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.423 1.400 14.725 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.516 2.845 13.713 1.00 0.00 H new ATOM 876 N VAL A 57 6.234 4.637 11.193 1.00 0.00 N ATOM 877 CA VAL A 57 5.236 4.768 10.134 1.00 0.00 C ATOM 878 C VAL A 57 5.749 4.157 8.829 1.00 0.00 C ATOM 879 O VAL A 57 6.791 4.562 8.310 1.00 0.00 O ATOM 880 CB VAL A 57 4.832 6.245 9.900 1.00 0.00 C ATOM 881 CG1 VAL A 57 3.947 6.739 11.034 1.00 0.00 C ATOM 882 CG2 VAL A 57 6.058 7.141 9.756 1.00 0.00 C ATOM 0 H VAL A 57 6.786 5.478 11.359 1.00 0.00 H new ATOM 0 HA VAL A 57 4.349 4.225 10.461 1.00 0.00 H new ATOM 0 HB VAL A 57 4.271 6.293 8.967 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.672 7.778 10.855 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.045 6.128 11.084 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.489 6.665 11.977 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.739 8.170 9.593 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.657 7.086 10.665 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.655 6.807 8.907 1.00 0.00 H new ATOM 892 N PHE A 58 5.013 3.175 8.308 1.00 0.00 N ATOM 893 CA PHE A 58 5.385 2.501 7.064 1.00 0.00 C ATOM 894 C PHE A 58 4.147 2.008 6.315 1.00 0.00 C ATOM 895 O PHE A 58 3.037 2.022 6.847 1.00 0.00 O ATOM 896 CB PHE A 58 6.323 1.317 7.341 1.00 0.00 C ATOM 897 CG PHE A 58 5.897 0.458 8.500 1.00 0.00 C ATOM 898 CD1 PHE A 58 4.830 -0.418 8.379 1.00 0.00 C ATOM 899 CD2 PHE A 58 6.564 0.530 9.713 1.00 0.00 C ATOM 900 CE1 PHE A 58 4.435 -1.204 9.445 1.00 0.00 C ATOM 901 CE2 PHE A 58 6.174 -0.253 10.781 1.00 0.00 C ATOM 902 CZ PHE A 58 5.108 -1.121 10.648 1.00 0.00 C ATOM 0 H PHE A 58 4.152 2.827 8.730 1.00 0.00 H new ATOM 0 HA PHE A 58 5.906 3.229 6.442 1.00 0.00 H new ATOM 0 HB2 PHE A 58 6.384 0.698 6.446 1.00 0.00 H new ATOM 0 HB3 PHE A 58 7.326 1.698 7.534 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.301 -0.487 7.440 1.00 0.00 H new ATOM 0 HD2 PHE A 58 7.399 1.207 9.824 1.00 0.00 H new ATOM 0 HE1 PHE A 58 3.601 -1.882 9.337 1.00 0.00 H new ATOM 0 HE2 PHE A 58 6.702 -0.187 11.721 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.801 -1.734 11.483 1.00 0.00 H new ATOM 912 N ILE A 59 4.355 1.571 5.074 1.00 0.00 N ATOM 913 CA ILE A 59 3.273 1.067 4.240 1.00 0.00 C ATOM 914 C ILE A 59 3.479 -0.412 3.902 1.00 0.00 C ATOM 915 O ILE A 59 4.519 -0.795 3.363 1.00 0.00 O ATOM 916 CB ILE A 59 3.142 1.895 2.941 1.00 0.00 C ATOM 917 CG1 ILE A 59 1.980 1.378 2.081 1.00 0.00 C ATOM 918 CG2 ILE A 59 4.444 1.886 2.155 1.00 0.00 C ATOM 919 CD1 ILE A 59 1.883 2.029 0.716 1.00 0.00 C ATOM 0 H ILE A 59 5.271 1.557 4.624 1.00 0.00 H new ATOM 0 HA ILE A 59 2.349 1.165 4.809 1.00 0.00 H new ATOM 0 HB ILE A 59 2.926 2.927 3.219 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.089 0.301 1.951 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.045 1.541 2.617 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.324 2.476 1.246 1.00 0.00 H new ATOM 0 HG22 ILE A 59 5.240 2.315 2.764 1.00 0.00 H new ATOM 0 HG23 ILE A 59 4.702 0.861 1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.037 1.609 0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.741 3.103 0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.801 1.844 0.159 1.00 0.00 H new ATOM 931 N VAL A 60 2.482 -1.236 4.229 1.00 0.00 N ATOM 932 CA VAL A 60 2.551 -2.673 3.963 1.00 0.00 C ATOM 933 C VAL A 60 1.722 -3.045 2.734 1.00 0.00 C ATOM 934 O VAL A 60 0.736 -2.377 2.409 1.00 0.00 O ATOM 935 CB VAL A 60 2.085 -3.515 5.184 1.00 0.00 C ATOM 936 CG1 VAL A 60 2.560 -2.889 6.487 1.00 0.00 C ATOM 937 CG2 VAL A 60 0.570 -3.690 5.197 1.00 0.00 C ATOM 0 H VAL A 60 1.618 -0.933 4.678 1.00 0.00 H new ATOM 0 HA VAL A 60 3.598 -2.905 3.771 1.00 0.00 H new ATOM 0 HB VAL A 60 2.535 -4.503 5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 60 2.222 -3.496 7.327 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.649 -2.839 6.491 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.150 -1.883 6.578 1.00 0.00 H new ATOM 0 HG21 VAL A 60 0.280 -4.283 6.064 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.091 -2.712 5.250 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.255 -4.200 4.287 1.00 0.00 H new ATOM 947 N SER A 61 2.133 -4.113 2.052 1.00 0.00 N ATOM 948 CA SER A 61 1.437 -4.577 0.851 1.00 0.00 C ATOM 949 C SER A 61 0.549 -5.788 1.146 1.00 0.00 C ATOM 950 O SER A 61 0.724 -6.466 2.160 1.00 0.00 O ATOM 951 CB SER A 61 2.449 -4.924 -0.245 1.00 0.00 C ATOM 952 OG SER A 61 2.388 -3.986 -1.304 1.00 0.00 O ATOM 0 H SER A 61 2.945 -4.674 2.310 1.00 0.00 H new ATOM 0 HA SER A 61 0.794 -3.767 0.507 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.455 -4.940 0.175 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.248 -5.924 -0.628 1.00 0.00 H new ATOM 0 HG SER A 61 2.665 -4.417 -2.139 1.00 0.00 H new ATOM 958 N PRO A 62 -0.421 -6.073 0.251 1.00 0.00 N ATOM 959 CA PRO A 62 -1.343 -7.206 0.409 1.00 0.00 C ATOM 960 C PRO A 62 -0.623 -8.551 0.347 1.00 0.00 C ATOM 961 O PRO A 62 0.086 -8.837 -0.618 1.00 0.00 O ATOM 962 CB PRO A 62 -2.312 -7.055 -0.769 1.00 0.00 C ATOM 963 CG PRO A 62 -1.571 -6.244 -1.774 1.00 0.00 C ATOM 964 CD PRO A 62 -0.692 -5.316 -0.985 1.00 0.00 C ATOM 0 HA PRO A 62 -1.838 -7.194 1.380 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -2.594 -8.026 -1.176 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.233 -6.559 -0.462 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -0.978 -6.881 -2.430 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -2.258 -5.685 -2.409 1.00 0.00 H new ATOM 0 HD2 PRO A 62 0.227 -5.080 -1.521 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -1.191 -4.370 -0.776 1.00 0.00 H new ATOM 972 N TYR A 63 -0.808 -9.358 1.399 1.00 0.00 N ATOM 973 CA TYR A 63 -0.181 -10.684 1.509 1.00 0.00 C ATOM 974 C TYR A 63 1.198 -10.596 2.174 1.00 0.00 C ATOM 975 O TYR A 63 1.737 -11.607 2.625 1.00 0.00 O ATOM 976 CB TYR A 63 -0.063 -11.363 0.138 1.00 0.00 C ATOM 977 CG TYR A 63 -0.248 -12.863 0.185 1.00 0.00 C ATOM 978 CD1 TYR A 63 0.775 -13.695 0.622 1.00 0.00 C ATOM 979 CD2 TYR A 63 -1.443 -13.446 -0.214 1.00 0.00 C ATOM 980 CE1 TYR A 63 0.610 -15.066 0.666 1.00 0.00 C ATOM 981 CE2 TYR A 63 -1.617 -14.816 -0.172 1.00 0.00 C ATOM 982 CZ TYR A 63 -0.587 -15.622 0.265 1.00 0.00 C ATOM 983 OH TYR A 63 -0.755 -16.987 0.305 1.00 0.00 O ATOM 0 H TYR A 63 -1.395 -9.113 2.197 1.00 0.00 H new ATOM 0 HA TYR A 63 -0.829 -11.293 2.139 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.806 -10.935 -0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.916 -11.140 -0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.715 -13.263 0.932 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.250 -12.818 -0.563 1.00 0.00 H new ATOM 0 HE1 TYR A 63 1.414 -15.699 1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.555 -15.254 -0.480 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.655 -17.215 -0.009 1.00 0.00 H new ATOM 993 N ASN A 64 1.760 -9.386 2.242 1.00 0.00 N ATOM 994 CA ASN A 64 3.061 -9.179 2.862 1.00 0.00 C ATOM 995 C ASN A 64 2.956 -9.344 4.380 1.00 0.00 C ATOM 996 O ASN A 64 2.378 -8.498 5.067 1.00 0.00 O ATOM 997 CB ASN A 64 3.597 -7.784 2.510 1.00 0.00 C ATOM 998 CG ASN A 64 4.775 -7.360 3.369 1.00 0.00 C ATOM 999 OD1 ASN A 64 5.933 -7.531 2.985 1.00 0.00 O ATOM 1000 ND2 ASN A 64 4.484 -6.800 4.538 1.00 0.00 N ATOM 0 H ASN A 64 1.330 -8.538 1.874 1.00 0.00 H new ATOM 0 HA ASN A 64 3.757 -9.926 2.480 1.00 0.00 H new ATOM 0 HB2 ASN A 64 3.897 -7.771 1.462 1.00 0.00 H new ATOM 0 HB3 ASN A 64 2.794 -7.055 2.621 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.234 -6.492 5.157 1.00 0.00 H new ATOM 0 HD22 ASN A 64 3.510 -6.678 4.817 1.00 0.00 H new ATOM 1007 N HIS A 65 3.514 -10.439 4.894 1.00 0.00 N ATOM 1008 CA HIS A 65 3.485 -10.714 6.329 1.00 0.00 C ATOM 1009 C HIS A 65 4.591 -9.944 7.048 1.00 0.00 C ATOM 1010 O HIS A 65 5.579 -9.545 6.429 1.00 0.00 O ATOM 1011 CB HIS A 65 3.654 -12.213 6.591 1.00 0.00 C ATOM 1012 CG HIS A 65 2.467 -13.036 6.203 1.00 0.00 C ATOM 1013 ND1 HIS A 65 1.250 -12.951 6.844 1.00 0.00 N ATOM 1014 CD2 HIS A 65 2.316 -13.973 5.236 1.00 0.00 C ATOM 1015 CE1 HIS A 65 0.404 -13.803 6.294 1.00 0.00 C ATOM 1016 NE2 HIS A 65 1.025 -14.433 5.315 1.00 0.00 N ATOM 0 H HIS A 65 3.991 -11.149 4.339 1.00 0.00 H new ATOM 0 HA HIS A 65 2.518 -10.389 6.714 1.00 0.00 H new ATOM 0 HB2 HIS A 65 4.526 -12.571 6.044 1.00 0.00 H new ATOM 0 HB3 HIS A 65 3.858 -12.365 7.651 1.00 0.00 H new ATOM 0 HD2 HIS A 65 3.070 -14.297 4.534 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -0.622 -13.958 6.594 1.00 0.00 H new ATOM 0 HE2 HIS A 65 0.612 -15.146 4.714 1.00 0.00 H new ATOM 1025 N THR A 66 4.418 -9.749 8.358 1.00 0.00 N ATOM 1026 CA THR A 66 5.399 -9.032 9.179 1.00 0.00 C ATOM 1027 C THR A 66 5.427 -7.548 8.829 1.00 0.00 C ATOM 1028 O THR A 66 5.874 -7.158 7.748 1.00 0.00 O ATOM 1029 CB THR A 66 6.801 -9.632 9.014 1.00 0.00 C ATOM 1030 OG1 THR A 66 6.738 -11.043 8.885 1.00 0.00 O ATOM 1031 CG2 THR A 66 7.728 -9.320 10.172 1.00 0.00 C ATOM 0 H THR A 66 3.603 -10.079 8.876 1.00 0.00 H new ATOM 0 HA THR A 66 5.093 -9.140 10.220 1.00 0.00 H new ATOM 0 HB THR A 66 7.202 -9.172 8.111 1.00 0.00 H new ATOM 0 HG1 THR A 66 7.644 -11.403 8.779 1.00 0.00 H new ATOM 0 HG21 THR A 66 8.702 -9.774 9.991 1.00 0.00 H new ATOM 0 HG22 THR A 66 7.843 -8.240 10.265 1.00 0.00 H new ATOM 0 HG23 THR A 66 7.307 -9.721 11.094 1.00 0.00 H new ATOM 1039 N ASN A 67 4.951 -6.721 9.758 1.00 0.00 N ATOM 1040 CA ASN A 67 4.924 -5.275 9.557 1.00 0.00 C ATOM 1041 C ASN A 67 6.239 -4.647 10.024 1.00 0.00 C ATOM 1042 O ASN A 67 6.257 -3.776 10.896 1.00 0.00 O ATOM 1043 CB ASN A 67 3.730 -4.662 10.302 1.00 0.00 C ATOM 1044 CG ASN A 67 2.463 -4.630 9.458 1.00 0.00 C ATOM 1045 OD1 ASN A 67 1.806 -3.596 9.355 1.00 0.00 O ATOM 1046 ND2 ASN A 67 2.111 -5.766 8.853 1.00 0.00 N ATOM 0 H ASN A 67 4.579 -7.028 10.657 1.00 0.00 H new ATOM 0 HA ASN A 67 4.809 -5.068 8.493 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.542 -5.234 11.211 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.982 -3.647 10.610 1.00 0.00 H new ATOM 0 HD21 ASN A 67 1.268 -5.798 8.279 1.00 0.00 H new ATOM 0 HD22 ASN A 67 2.684 -6.602 8.964 1.00 0.00 H new ATOM 1053 N LEU A 68 7.344 -5.110 9.434 1.00 0.00 N ATOM 1054 CA LEU A 68 8.677 -4.615 9.772 1.00 0.00 C ATOM 1055 C LEU A 68 9.239 -3.730 8.652 1.00 0.00 C ATOM 1056 O LEU A 68 9.551 -2.561 8.889 1.00 0.00 O ATOM 1057 CB LEU A 68 9.625 -5.786 10.055 1.00 0.00 C ATOM 1058 CG LEU A 68 10.276 -5.772 11.440 1.00 0.00 C ATOM 1059 CD1 LEU A 68 10.370 -7.183 12.002 1.00 0.00 C ATOM 1060 CD2 LEU A 68 11.655 -5.129 11.377 1.00 0.00 C ATOM 0 H LEU A 68 7.339 -5.833 8.714 1.00 0.00 H new ATOM 0 HA LEU A 68 8.593 -4.006 10.672 1.00 0.00 H new ATOM 0 HB2 LEU A 68 9.071 -6.718 9.940 1.00 0.00 H new ATOM 0 HB3 LEU A 68 10.412 -5.787 9.300 1.00 0.00 H new ATOM 0 HG LEU A 68 9.650 -5.178 12.106 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.836 -7.152 12.987 1.00 0.00 H new ATOM 0 HD12 LEU A 68 9.370 -7.608 12.086 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.972 -7.801 11.336 1.00 0.00 H new ATOM 0 HD21 LEU A 68 12.102 -5.128 12.371 1.00 0.00 H new ATOM 0 HD22 LEU A 68 12.289 -5.695 10.694 1.00 0.00 H new ATOM 0 HD23 LEU A 68 11.562 -4.103 11.020 1.00 0.00 H new ATOM 1072 N PRO A 69 9.375 -4.262 7.413 1.00 0.00 N ATOM 1073 CA PRO A 69 9.896 -3.490 6.282 1.00 0.00 C ATOM 1074 C PRO A 69 8.830 -2.560 5.686 1.00 0.00 C ATOM 1075 O PRO A 69 7.831 -2.259 6.341 1.00 0.00 O ATOM 1076 CB PRO A 69 10.316 -4.580 5.291 1.00 0.00 C ATOM 1077 CG PRO A 69 9.370 -5.699 5.545 1.00 0.00 C ATOM 1078 CD PRO A 69 9.029 -5.645 7.012 1.00 0.00 C ATOM 0 HA PRO A 69 10.713 -2.824 6.559 1.00 0.00 H new ATOM 0 HB2 PRO A 69 10.247 -4.228 4.262 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.349 -4.888 5.454 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.473 -5.595 4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 69 9.823 -6.656 5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 69 7.974 -5.858 7.184 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.599 -6.379 7.581 1.00 0.00 H new ATOM 1086 N THR A 70 9.043 -2.102 4.451 1.00 0.00 N ATOM 1087 CA THR A 70 8.088 -1.204 3.788 1.00 0.00 C ATOM 1088 C THR A 70 8.004 -1.507 2.296 1.00 0.00 C ATOM 1089 O THR A 70 8.954 -2.005 1.713 1.00 0.00 O ATOM 1090 CB THR A 70 8.494 0.259 3.999 1.00 0.00 C ATOM 1091 OG1 THR A 70 8.712 0.523 5.376 1.00 0.00 O ATOM 1092 CG2 THR A 70 7.460 1.245 3.495 1.00 0.00 C ATOM 0 H THR A 70 9.863 -2.335 3.890 1.00 0.00 H new ATOM 0 HA THR A 70 7.107 -1.369 4.233 1.00 0.00 H new ATOM 0 HB THR A 70 9.409 0.395 3.422 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.972 1.461 5.492 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.809 2.262 3.675 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.307 1.097 2.426 1.00 0.00 H new ATOM 0 HG23 THR A 70 6.519 1.086 4.021 1.00 0.00 H new ATOM 1100 N VAL A 71 6.861 -1.210 1.689 1.00 0.00 N ATOM 1101 CA VAL A 71 6.665 -1.464 0.260 1.00 0.00 C ATOM 1102 C VAL A 71 6.246 -0.196 -0.491 1.00 0.00 C ATOM 1103 O VAL A 71 5.965 0.834 0.120 1.00 0.00 O ATOM 1104 CB VAL A 71 5.602 -2.554 0.031 1.00 0.00 C ATOM 1105 CG1 VAL A 71 6.059 -3.882 0.623 1.00 0.00 C ATOM 1106 CG2 VAL A 71 4.265 -2.123 0.615 1.00 0.00 C ATOM 0 H VAL A 71 6.057 -0.795 2.159 1.00 0.00 H new ATOM 0 HA VAL A 71 7.625 -1.803 -0.130 1.00 0.00 H new ATOM 0 HB VAL A 71 5.472 -2.694 -1.042 1.00 0.00 H new ATOM 0 HG11 VAL A 71 5.294 -4.639 0.451 1.00 0.00 H new ATOM 0 HG12 VAL A 71 6.990 -4.191 0.147 1.00 0.00 H new ATOM 0 HG13 VAL A 71 6.220 -3.766 1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 71 3.525 -2.905 0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 71 4.374 -1.953 1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 71 3.937 -1.202 0.133 1.00 0.00 H new ATOM 1116 N THR A 72 6.208 -0.279 -1.822 1.00 0.00 N ATOM 1117 CA THR A 72 5.816 0.864 -2.655 1.00 0.00 C ATOM 1118 C THR A 72 4.289 0.989 -2.757 1.00 0.00 C ATOM 1119 O THR A 72 3.574 -0.016 -2.739 1.00 0.00 O ATOM 1120 CB THR A 72 6.416 0.743 -4.064 1.00 0.00 C ATOM 1121 OG1 THR A 72 6.160 -0.541 -4.622 1.00 0.00 O ATOM 1122 CG2 THR A 72 7.912 0.987 -4.106 1.00 0.00 C ATOM 0 H THR A 72 6.443 -1.122 -2.347 1.00 0.00 H new ATOM 0 HA THR A 72 6.205 1.761 -2.174 1.00 0.00 H new ATOM 0 HB THR A 72 5.927 1.522 -4.649 1.00 0.00 H new ATOM 0 HG1 THR A 72 6.551 -0.592 -5.519 1.00 0.00 H new ATOM 0 HG21 THR A 72 8.269 0.886 -5.131 1.00 0.00 H new ATOM 0 HG22 THR A 72 8.127 1.993 -3.745 1.00 0.00 H new ATOM 0 HG23 THR A 72 8.417 0.258 -3.472 1.00 0.00 H new ATOM 1130 N PRO A 73 3.770 2.232 -2.880 1.00 0.00 N ATOM 1131 CA PRO A 73 2.323 2.484 -3.001 1.00 0.00 C ATOM 1132 C PRO A 73 1.782 2.095 -4.375 1.00 0.00 C ATOM 1133 O PRO A 73 0.638 1.655 -4.503 1.00 0.00 O ATOM 1134 CB PRO A 73 2.217 3.996 -2.806 1.00 0.00 C ATOM 1135 CG PRO A 73 3.517 4.521 -3.303 1.00 0.00 C ATOM 1136 CD PRO A 73 4.547 3.491 -2.926 1.00 0.00 C ATOM 0 HA PRO A 73 1.744 1.900 -2.286 1.00 0.00 H new ATOM 0 HB2 PRO A 73 1.379 4.412 -3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 73 2.059 4.252 -1.758 1.00 0.00 H new ATOM 0 HG2 PRO A 73 3.491 4.671 -4.382 1.00 0.00 H new ATOM 0 HG3 PRO A 73 3.747 5.487 -2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 73 5.352 3.440 -3.659 1.00 0.00 H new ATOM 0 HD3 PRO A 73 5.006 3.715 -1.963 1.00 0.00 H new ATOM 1144 N THR A 74 2.625 2.263 -5.398 1.00 0.00 N ATOM 1145 CA THR A 74 2.262 1.936 -6.778 1.00 0.00 C ATOM 1146 C THR A 74 1.886 0.456 -6.934 1.00 0.00 C ATOM 1147 O THR A 74 1.292 0.072 -7.942 1.00 0.00 O ATOM 1148 CB THR A 74 3.412 2.286 -7.731 1.00 0.00 C ATOM 1149 OG1 THR A 74 4.570 1.526 -7.424 1.00 0.00 O ATOM 1150 CG2 THR A 74 3.805 3.750 -7.693 1.00 0.00 C ATOM 0 H THR A 74 3.572 2.627 -5.293 1.00 0.00 H new ATOM 0 HA THR A 74 1.386 2.532 -7.034 1.00 0.00 H new ATOM 0 HB THR A 74 3.036 2.053 -8.727 1.00 0.00 H new ATOM 0 HG1 THR A 74 5.291 1.763 -8.044 1.00 0.00 H new ATOM 0 HG21 THR A 74 4.623 3.925 -8.391 1.00 0.00 H new ATOM 0 HG22 THR A 74 2.950 4.364 -7.975 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.125 4.015 -6.685 1.00 0.00 H new ATOM 1158 N TYR A 75 2.231 -0.366 -5.934 1.00 0.00 N ATOM 1159 CA TYR A 75 1.921 -1.798 -5.959 1.00 0.00 C ATOM 1160 C TYR A 75 0.467 -2.041 -6.376 1.00 0.00 C ATOM 1161 O TYR A 75 0.181 -2.966 -7.136 1.00 0.00 O ATOM 1162 CB TYR A 75 2.174 -2.413 -4.579 1.00 0.00 C ATOM 1163 CG TYR A 75 2.228 -3.928 -4.569 1.00 0.00 C ATOM 1164 CD1 TYR A 75 1.080 -4.690 -4.756 1.00 0.00 C ATOM 1165 CD2 TYR A 75 3.428 -4.594 -4.360 1.00 0.00 C ATOM 1166 CE1 TYR A 75 1.129 -6.072 -4.736 1.00 0.00 C ATOM 1167 CE2 TYR A 75 3.485 -5.975 -4.337 1.00 0.00 C ATOM 1168 CZ TYR A 75 2.334 -6.709 -4.527 1.00 0.00 C ATOM 1169 OH TYR A 75 2.388 -8.085 -4.500 1.00 0.00 O ATOM 0 H TYR A 75 2.726 -0.061 -5.096 1.00 0.00 H new ATOM 0 HA TYR A 75 2.572 -2.272 -6.693 1.00 0.00 H new ATOM 0 HB2 TYR A 75 3.115 -2.025 -4.189 1.00 0.00 H new ATOM 0 HB3 TYR A 75 1.388 -2.085 -3.899 1.00 0.00 H new ATOM 0 HD1 TYR A 75 0.134 -4.194 -4.920 1.00 0.00 H new ATOM 0 HD2 TYR A 75 4.333 -4.023 -4.213 1.00 0.00 H new ATOM 0 HE1 TYR A 75 0.228 -6.649 -4.883 1.00 0.00 H new ATOM 0 HE2 TYR A 75 4.427 -6.476 -4.171 1.00 0.00 H new ATOM 0 HH TYR A 75 3.312 -8.373 -4.344 1.00 0.00 H new ATOM 1179 N ILE A 76 -0.444 -1.200 -5.879 1.00 0.00 N ATOM 1180 CA ILE A 76 -1.864 -1.329 -6.207 1.00 0.00 C ATOM 1181 C ILE A 76 -2.107 -1.128 -7.705 1.00 0.00 C ATOM 1182 O ILE A 76 -2.939 -1.814 -8.295 1.00 0.00 O ATOM 1183 CB ILE A 76 -2.737 -0.328 -5.417 1.00 0.00 C ATOM 1184 CG1 ILE A 76 -2.499 -0.482 -3.910 1.00 0.00 C ATOM 1185 CG2 ILE A 76 -4.208 -0.538 -5.751 1.00 0.00 C ATOM 1186 CD1 ILE A 76 -3.398 0.391 -3.058 1.00 0.00 C ATOM 0 H ILE A 76 -0.224 -0.427 -5.251 1.00 0.00 H new ATOM 0 HA ILE A 76 -2.152 -2.341 -5.923 1.00 0.00 H new ATOM 0 HB ILE A 76 -2.456 0.685 -5.705 1.00 0.00 H new ATOM 0 HG12 ILE A 76 -2.651 -1.525 -3.632 1.00 0.00 H new ATOM 0 HG13 ILE A 76 -1.459 -0.242 -3.689 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -4.814 0.173 -5.189 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -4.364 -0.383 -6.819 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -4.500 -1.554 -5.485 1.00 0.00 H new ATOM 0 HD11 ILE A 76 -3.172 0.227 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 76 -3.230 1.439 -3.307 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -4.440 0.136 -3.249 1.00 0.00 H new ATOM 1198 N LYS A 77 -1.374 -0.194 -8.315 1.00 0.00 N ATOM 1199 CA LYS A 77 -1.511 0.077 -9.748 1.00 0.00 C ATOM 1200 C LYS A 77 -1.384 -1.214 -10.560 1.00 0.00 C ATOM 1201 O LYS A 77 -2.121 -1.419 -11.524 1.00 0.00 O ATOM 1202 CB LYS A 77 -0.450 1.084 -10.206 1.00 0.00 C ATOM 1203 CG LYS A 77 -0.809 1.809 -11.496 1.00 0.00 C ATOM 1204 CD LYS A 77 -1.066 3.289 -11.254 1.00 0.00 C ATOM 1205 CE LYS A 77 -1.671 3.961 -12.479 1.00 0.00 C ATOM 1206 NZ LYS A 77 -2.683 4.991 -12.110 1.00 0.00 N ATOM 0 H LYS A 77 -0.682 0.386 -7.841 1.00 0.00 H new ATOM 0 HA LYS A 77 -2.501 0.500 -9.918 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.296 1.820 -9.417 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.497 0.562 -10.344 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.000 1.693 -12.217 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.696 1.352 -11.936 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.738 3.408 -10.404 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -0.130 3.783 -10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.879 4.426 -13.066 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -2.137 3.207 -13.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -3.069 5.423 -12.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.453 4.544 -11.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.234 5.725 -11.526 1.00 0.00 H new ATOM 1220 N ALA A 78 -0.448 -2.078 -10.154 1.00 0.00 N ATOM 1221 CA ALA A 78 -0.217 -3.353 -10.826 1.00 0.00 C ATOM 1222 C ALA A 78 -1.056 -4.472 -10.203 1.00 0.00 C ATOM 1223 O ALA A 78 -1.330 -5.476 -10.854 1.00 0.00 O ATOM 1224 CB ALA A 78 1.259 -3.712 -10.783 1.00 0.00 C ATOM 0 H ALA A 78 0.165 -1.912 -9.356 1.00 0.00 H new ATOM 0 HA ALA A 78 -0.525 -3.244 -11.866 1.00 0.00 H new ATOM 0 HB1 ALA A 78 1.416 -4.665 -11.288 1.00 0.00 H new ATOM 0 HB2 ALA A 78 1.837 -2.936 -11.285 1.00 0.00 H new ATOM 0 HB3 ALA A 78 1.584 -3.793 -9.746 1.00 0.00 H new ATOM 1230 N CYS A 79 -1.473 -4.292 -8.949 1.00 0.00 N ATOM 1231 CA CYS A 79 -2.295 -5.289 -8.270 1.00 0.00 C ATOM 1232 C CYS A 79 -3.745 -5.185 -8.731 1.00 0.00 C ATOM 1233 O CYS A 79 -4.491 -6.163 -8.692 1.00 0.00 O ATOM 1234 CB CYS A 79 -2.219 -5.115 -6.752 1.00 0.00 C ATOM 1235 SG CYS A 79 -2.701 -6.586 -5.815 1.00 0.00 S ATOM 0 H CYS A 79 -1.255 -3.469 -8.387 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.909 -6.276 -8.526 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -1.200 -4.841 -6.479 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -2.861 -4.284 -6.460 1.00 0.00 H new ATOM 0 HG CYS A 79 -2.744 -7.613 -6.611 1.00 0.00 H new ATOM 1241 N CYS A 80 -4.137 -3.988 -9.173 1.00 0.00 N ATOM 1242 CA CYS A 80 -5.491 -3.749 -9.650 1.00 0.00 C ATOM 1243 C CYS A 80 -5.601 -4.019 -11.152 1.00 0.00 C ATOM 1244 O CYS A 80 -6.635 -4.495 -11.623 1.00 0.00 O ATOM 1245 CB CYS A 80 -5.919 -2.311 -9.344 1.00 0.00 C ATOM 1246 SG CYS A 80 -7.711 -2.072 -9.277 1.00 0.00 S ATOM 0 H CYS A 80 -3.529 -3.169 -9.208 1.00 0.00 H new ATOM 0 HA CYS A 80 -6.156 -4.437 -9.128 1.00 0.00 H new ATOM 0 HB2 CYS A 80 -5.487 -2.010 -8.389 1.00 0.00 H new ATOM 0 HB3 CYS A 80 -5.503 -1.650 -10.104 1.00 0.00 H new ATOM 0 HG CYS A 80 -7.973 -0.827 -9.011 1.00 0.00 H new ATOM 1252 N GLN A 81 -4.535 -3.714 -11.901 1.00 0.00 N ATOM 1253 CA GLN A 81 -4.535 -3.932 -13.348 1.00 0.00 C ATOM 1254 C GLN A 81 -3.937 -5.293 -13.713 1.00 0.00 C ATOM 1255 O GLN A 81 -4.458 -5.984 -14.588 1.00 0.00 O ATOM 1256 CB GLN A 81 -3.785 -2.804 -14.080 1.00 0.00 C ATOM 1257 CG GLN A 81 -2.267 -2.865 -13.956 1.00 0.00 C ATOM 1258 CD GLN A 81 -1.597 -3.448 -15.189 1.00 0.00 C ATOM 1259 OE1 GLN A 81 -1.631 -4.657 -15.416 1.00 0.00 O ATOM 1260 NE2 GLN A 81 -0.978 -2.591 -15.993 1.00 0.00 N ATOM 0 H GLN A 81 -3.670 -3.319 -11.532 1.00 0.00 H new ATOM 0 HA GLN A 81 -5.575 -3.923 -13.674 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -4.051 -2.835 -15.137 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -4.130 -1.845 -13.692 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -1.881 -1.861 -13.779 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -2.002 -3.466 -13.086 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -0.972 -1.596 -15.770 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -0.508 -2.928 -16.833 1.00 0.00 H new ATOM 1269 N SER A 82 -2.844 -5.674 -13.044 1.00 0.00 N ATOM 1270 CA SER A 82 -2.189 -6.956 -13.320 1.00 0.00 C ATOM 1271 C SER A 82 -2.665 -8.061 -12.370 1.00 0.00 C ATOM 1272 O SER A 82 -2.324 -9.231 -12.565 1.00 0.00 O ATOM 1273 CB SER A 82 -0.666 -6.808 -13.230 1.00 0.00 C ATOM 1274 OG SER A 82 -0.023 -7.487 -14.294 1.00 0.00 O ATOM 0 H SER A 82 -2.398 -5.119 -12.314 1.00 0.00 H new ATOM 0 HA SER A 82 -2.465 -7.249 -14.333 1.00 0.00 H new ATOM 0 HB2 SER A 82 -0.398 -5.752 -13.254 1.00 0.00 H new ATOM 0 HB3 SER A 82 -0.315 -7.204 -12.277 1.00 0.00 H new ATOM 0 HG SER A 82 0.947 -7.376 -14.214 1.00 0.00 H new ATOM 1280 N ASN A 83 -3.451 -7.694 -11.350 1.00 0.00 N ATOM 1281 CA ASN A 83 -3.971 -8.654 -10.381 1.00 0.00 C ATOM 1282 C ASN A 83 -2.840 -9.250 -9.536 1.00 0.00 C ATOM 1283 O ASN A 83 -2.616 -8.819 -8.404 1.00 0.00 O ATOM 1284 CB ASN A 83 -4.756 -9.759 -11.091 1.00 0.00 C ATOM 1285 CG ASN A 83 -6.257 -9.613 -10.915 1.00 0.00 C ATOM 1286 OD1 ASN A 83 -6.781 -9.778 -9.814 1.00 0.00 O ATOM 1287 ND2 ASN A 83 -6.957 -9.305 -12.002 1.00 0.00 N ATOM 0 H ASN A 83 -3.740 -6.731 -11.178 1.00 0.00 H new ATOM 0 HA ASN A 83 -4.648 -8.126 -9.710 1.00 0.00 H new ATOM 0 HB2 ASN A 83 -4.515 -9.745 -12.154 1.00 0.00 H new ATOM 0 HB3 ASN A 83 -4.441 -10.729 -10.705 1.00 0.00 H new ATOM 0 HD21 ASN A 83 -7.969 -9.197 -11.943 1.00 0.00 H new ATOM 0 HD22 ASN A 83 -6.482 -9.177 -12.895 1.00 0.00 H new ATOM 1294 N SER A 84 -2.128 -10.233 -10.088 1.00 0.00 N ATOM 1295 CA SER A 84 -1.023 -10.873 -9.380 1.00 0.00 C ATOM 1296 C SER A 84 -0.064 -11.549 -10.360 1.00 0.00 C ATOM 1297 O SER A 84 -0.124 -12.762 -10.571 1.00 0.00 O ATOM 1298 CB SER A 84 -1.555 -11.891 -8.366 1.00 0.00 C ATOM 1299 OG SER A 84 -0.757 -11.908 -7.195 1.00 0.00 O ATOM 0 H SER A 84 -2.298 -10.602 -11.023 1.00 0.00 H new ATOM 0 HA SER A 84 -0.472 -10.101 -8.844 1.00 0.00 H new ATOM 0 HB2 SER A 84 -2.584 -11.645 -8.105 1.00 0.00 H new ATOM 0 HB3 SER A 84 -1.568 -12.884 -8.815 1.00 0.00 H new ATOM 0 HG SER A 84 -1.118 -12.564 -6.563 1.00 0.00 H new ATOM 1305 N LEU A 85 0.816 -10.750 -10.961 1.00 0.00 N ATOM 1306 CA LEU A 85 1.788 -11.262 -11.923 1.00 0.00 C ATOM 1307 C LEU A 85 3.094 -10.458 -11.876 1.00 0.00 C ATOM 1308 O LEU A 85 3.773 -10.302 -12.893 1.00 0.00 O ATOM 1309 CB LEU A 85 1.190 -11.225 -13.335 1.00 0.00 C ATOM 1310 CG LEU A 85 1.701 -12.302 -14.298 1.00 0.00 C ATOM 1311 CD1 LEU A 85 1.033 -13.641 -14.013 1.00 0.00 C ATOM 1312 CD2 LEU A 85 1.458 -11.877 -15.739 1.00 0.00 C ATOM 0 H LEU A 85 0.875 -9.745 -10.798 1.00 0.00 H new ATOM 0 HA LEU A 85 2.022 -12.293 -11.658 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.107 -11.319 -13.254 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.393 -10.247 -13.771 1.00 0.00 H new ATOM 0 HG LEU A 85 2.774 -12.421 -14.147 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.410 -14.391 -14.708 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.256 -13.949 -12.991 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -0.046 -13.543 -14.135 1.00 0.00 H new ATOM 0 HD21 LEU A 85 1.825 -12.651 -16.413 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.390 -11.732 -15.900 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.985 -10.943 -15.937 1.00 0.00 H new ATOM 1324 N LEU A 86 3.445 -9.955 -10.686 1.00 0.00 N ATOM 1325 CA LEU A 86 4.670 -9.170 -10.512 1.00 0.00 C ATOM 1326 C LEU A 86 4.946 -8.892 -9.030 1.00 0.00 C ATOM 1327 O LEU A 86 4.902 -7.743 -8.583 1.00 0.00 O ATOM 1328 CB LEU A 86 4.584 -7.848 -11.292 1.00 0.00 C ATOM 1329 CG LEU A 86 3.177 -7.250 -11.431 1.00 0.00 C ATOM 1330 CD1 LEU A 86 2.734 -6.596 -10.130 1.00 0.00 C ATOM 1331 CD2 LEU A 86 3.140 -6.248 -12.575 1.00 0.00 C ATOM 0 H LEU A 86 2.899 -10.078 -9.833 1.00 0.00 H new ATOM 0 HA LEU A 86 5.498 -9.758 -10.908 1.00 0.00 H new ATOM 0 HB2 LEU A 86 5.224 -7.115 -10.801 1.00 0.00 H new ATOM 0 HB3 LEU A 86 4.991 -8.009 -12.290 1.00 0.00 H new ATOM 0 HG LEU A 86 2.481 -8.059 -11.655 1.00 0.00 H new ATOM 0 HD11 LEU A 86 1.734 -6.180 -10.254 1.00 0.00 H new ATOM 0 HD12 LEU A 86 2.721 -7.341 -9.334 1.00 0.00 H new ATOM 0 HD13 LEU A 86 3.429 -5.798 -9.869 1.00 0.00 H new ATOM 0 HD21 LEU A 86 2.136 -5.832 -12.662 1.00 0.00 H new ATOM 0 HD22 LEU A 86 3.850 -5.445 -12.378 1.00 0.00 H new ATOM 0 HD23 LEU A 86 3.407 -6.748 -13.506 1.00 0.00 H new ATOM 1343 N ASN A 87 5.241 -9.948 -8.274 1.00 0.00 N ATOM 1344 CA ASN A 87 5.534 -9.809 -6.848 1.00 0.00 C ATOM 1345 C ASN A 87 6.914 -9.199 -6.631 1.00 0.00 C ATOM 1346 O ASN A 87 7.147 -8.529 -5.625 1.00 0.00 O ATOM 1347 CB ASN A 87 5.432 -11.157 -6.126 1.00 0.00 C ATOM 1348 CG ASN A 87 4.711 -11.047 -4.794 1.00 0.00 C ATOM 1349 OD1 ASN A 87 3.780 -11.802 -4.517 1.00 0.00 O ATOM 1350 ND2 ASN A 87 5.140 -10.104 -3.957 1.00 0.00 N ATOM 0 H ASN A 87 5.284 -10.906 -8.623 1.00 0.00 H new ATOM 0 HA ASN A 87 4.787 -9.137 -6.425 1.00 0.00 H new ATOM 0 HB2 ASN A 87 4.906 -11.868 -6.763 1.00 0.00 H new ATOM 0 HB3 ASN A 87 6.433 -11.555 -5.962 1.00 0.00 H new ATOM 0 HD21 ASN A 87 4.693 -9.988 -3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 87 5.916 -9.498 -4.225 1.00 0.00 H new ATOM 1357 N MET A 88 7.822 -9.416 -7.588 1.00 0.00 N ATOM 1358 CA MET A 88 9.168 -8.855 -7.496 1.00 0.00 C ATOM 1359 C MET A 88 9.104 -7.327 -7.430 1.00 0.00 C ATOM 1360 O MET A 88 10.045 -6.679 -6.971 1.00 0.00 O ATOM 1361 CB MET A 88 10.017 -9.294 -8.693 1.00 0.00 C ATOM 1362 CG MET A 88 11.421 -9.738 -8.311 1.00 0.00 C ATOM 1363 SD MET A 88 12.334 -10.443 -9.698 1.00 0.00 S ATOM 1364 CE MET A 88 11.198 -11.716 -10.247 1.00 0.00 C ATOM 0 H MET A 88 7.649 -9.971 -8.426 1.00 0.00 H new ATOM 0 HA MET A 88 9.633 -9.228 -6.584 1.00 0.00 H new ATOM 0 HB2 MET A 88 9.512 -10.113 -9.205 1.00 0.00 H new ATOM 0 HB3 MET A 88 10.086 -8.469 -9.402 1.00 0.00 H new ATOM 0 HG2 MET A 88 11.972 -8.885 -7.916 1.00 0.00 H new ATOM 0 HG3 MET A 88 11.359 -10.475 -7.511 1.00 0.00 H new ATOM 0 HE1 MET A 88 11.744 -12.473 -10.809 1.00 0.00 H new ATOM 0 HE2 MET A 88 10.724 -12.179 -9.381 1.00 0.00 H new ATOM 0 HE3 MET A 88 10.434 -11.271 -10.885 1.00 0.00 H new ATOM 1374 N GLU A 89 7.981 -6.759 -7.894 1.00 0.00 N ATOM 1375 CA GLU A 89 7.787 -5.310 -7.887 1.00 0.00 C ATOM 1376 C GLU A 89 7.415 -4.778 -6.509 1.00 0.00 C ATOM 1377 O GLU A 89 7.220 -3.573 -6.351 1.00 0.00 O ATOM 1378 CB GLU A 89 6.721 -4.910 -8.910 1.00 0.00 C ATOM 1379 CG GLU A 89 7.280 -4.598 -10.290 1.00 0.00 C ATOM 1380 CD GLU A 89 6.966 -3.184 -10.749 1.00 0.00 C ATOM 1381 OE1 GLU A 89 5.806 -2.744 -10.584 1.00 0.00 O ATOM 1382 OE2 GLU A 89 7.881 -2.519 -11.279 1.00 0.00 O ATOM 0 H GLU A 89 7.196 -7.285 -8.278 1.00 0.00 H new ATOM 0 HA GLU A 89 8.742 -4.860 -8.161 1.00 0.00 H new ATOM 0 HB2 GLU A 89 5.993 -5.717 -8.997 1.00 0.00 H new ATOM 0 HB3 GLU A 89 6.185 -4.036 -8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 89 8.361 -4.740 -10.279 1.00 0.00 H new ATOM 0 HG3 GLU A 89 6.873 -5.307 -11.010 1.00 0.00 H new ATOM 1389 N ASN A 90 7.356 -5.656 -5.505 1.00 0.00 N ATOM 1390 CA ASN A 90 7.056 -5.220 -4.148 1.00 0.00 C ATOM 1391 C ASN A 90 7.966 -4.049 -3.784 1.00 0.00 C ATOM 1392 O ASN A 90 7.571 -3.152 -3.038 1.00 0.00 O ATOM 1393 CB ASN A 90 7.258 -6.366 -3.153 1.00 0.00 C ATOM 1394 CG ASN A 90 6.175 -6.419 -2.091 1.00 0.00 C ATOM 1395 OD1 ASN A 90 5.409 -5.473 -1.919 1.00 0.00 O ATOM 1396 ND2 ASN A 90 6.108 -7.532 -1.370 1.00 0.00 N ATOM 0 H ASN A 90 7.510 -6.659 -5.608 1.00 0.00 H new ATOM 0 HA ASN A 90 6.013 -4.906 -4.100 1.00 0.00 H new ATOM 0 HB2 ASN A 90 7.277 -7.312 -3.694 1.00 0.00 H new ATOM 0 HB3 ASN A 90 8.229 -6.255 -2.670 1.00 0.00 H new ATOM 0 HD21 ASN A 90 5.401 -7.625 -0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 90 6.763 -8.294 -1.545 1.00 0.00 H new ATOM 1403 N TYR A 91 9.190 -4.075 -4.341 1.00 0.00 N ATOM 1404 CA TYR A 91 10.182 -3.035 -4.111 1.00 0.00 C ATOM 1405 C TYR A 91 10.209 -2.622 -2.647 1.00 0.00 C ATOM 1406 O TYR A 91 10.290 -1.438 -2.310 1.00 0.00 O ATOM 1407 CB TYR A 91 9.908 -1.838 -5.023 1.00 0.00 C ATOM 1408 CG TYR A 91 11.110 -0.944 -5.211 1.00 0.00 C ATOM 1409 CD1 TYR A 91 12.174 -1.350 -6.003 1.00 0.00 C ATOM 1410 CD2 TYR A 91 11.186 0.297 -4.593 1.00 0.00 C ATOM 1411 CE1 TYR A 91 13.281 -0.546 -6.177 1.00 0.00 C ATOM 1412 CE2 TYR A 91 12.290 1.109 -4.761 1.00 0.00 C ATOM 1413 CZ TYR A 91 13.335 0.684 -5.554 1.00 0.00 C ATOM 1414 OH TYR A 91 14.440 1.488 -5.724 1.00 0.00 O ATOM 0 H TYR A 91 9.509 -4.820 -4.960 1.00 0.00 H new ATOM 0 HA TYR A 91 11.168 -3.432 -4.354 1.00 0.00 H new ATOM 0 HB2 TYR A 91 9.577 -2.200 -5.996 1.00 0.00 H new ATOM 0 HB3 TYR A 91 9.089 -1.252 -4.606 1.00 0.00 H new ATOM 0 HD1 TYR A 91 12.135 -2.312 -6.492 1.00 0.00 H new ATOM 0 HD2 TYR A 91 10.369 0.632 -3.971 1.00 0.00 H new ATOM 0 HE1 TYR A 91 14.101 -0.877 -6.797 1.00 0.00 H new ATOM 0 HE2 TYR A 91 12.335 2.072 -4.274 1.00 0.00 H new ATOM 0 HH TYR A 91 14.320 2.320 -5.220 1.00 0.00 H new ATOM 1424 N LEU A 92 10.121 -3.624 -1.787 1.00 0.00 N ATOM 1425 CA LEU A 92 10.116 -3.403 -0.349 1.00 0.00 C ATOM 1426 C LEU A 92 11.520 -3.096 0.186 1.00 0.00 C ATOM 1427 O LEU A 92 12.519 -3.630 -0.306 1.00 0.00 O ATOM 1428 CB LEU A 92 9.518 -4.617 0.390 1.00 0.00 C ATOM 1429 CG LEU A 92 9.968 -6.007 -0.092 1.00 0.00 C ATOM 1430 CD1 LEU A 92 11.462 -6.202 0.119 1.00 0.00 C ATOM 1431 CD2 LEU A 92 9.185 -7.097 0.630 1.00 0.00 C ATOM 0 H LEU A 92 10.052 -4.604 -2.062 1.00 0.00 H new ATOM 0 HA LEU A 92 9.490 -2.531 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.764 -4.527 1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 92 8.432 -4.564 0.310 1.00 0.00 H new ATOM 0 HG LEU A 92 9.765 -6.076 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 92 11.753 -7.193 -0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 92 12.010 -5.444 -0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 92 11.695 -6.109 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 92 9.514 -8.075 0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 92 9.359 -7.020 1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 92 8.121 -6.977 0.425 1.00 0.00 H new ATOM 1443 N VAL A 93 11.589 -2.247 1.216 1.00 0.00 N ATOM 1444 CA VAL A 93 12.863 -1.904 1.831 1.00 0.00 C ATOM 1445 C VAL A 93 13.363 -3.086 2.657 1.00 0.00 C ATOM 1446 O VAL A 93 12.604 -3.663 3.443 1.00 0.00 O ATOM 1447 CB VAL A 93 12.792 -0.625 2.708 1.00 0.00 C ATOM 1448 CG1 VAL A 93 11.917 -0.827 3.940 1.00 0.00 C ATOM 1449 CG2 VAL A 93 14.193 -0.188 3.117 1.00 0.00 C ATOM 0 H VAL A 93 10.779 -1.790 1.635 1.00 0.00 H new ATOM 0 HA VAL A 93 13.563 -1.684 1.025 1.00 0.00 H new ATOM 0 HB VAL A 93 12.333 0.160 2.108 1.00 0.00 H new ATOM 0 HG11 VAL A 93 11.895 0.092 4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 93 10.904 -1.083 3.629 1.00 0.00 H new ATOM 0 HG13 VAL A 93 12.325 -1.634 4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 93 14.129 0.710 3.732 1.00 0.00 H new ATOM 0 HG22 VAL A 93 14.671 -0.985 3.687 1.00 0.00 H new ATOM 0 HG23 VAL A 93 14.783 0.024 2.225 1.00 0.00 H new ATOM 1459 N PRO A 94 14.644 -3.470 2.447 1.00 0.00 N ATOM 1460 CA PRO A 94 15.285 -4.608 3.125 1.00 0.00 C ATOM 1461 C PRO A 94 15.047 -4.655 4.633 1.00 0.00 C ATOM 1462 O PRO A 94 14.608 -3.680 5.245 1.00 0.00 O ATOM 1463 CB PRO A 94 16.771 -4.402 2.827 1.00 0.00 C ATOM 1464 CG PRO A 94 16.803 -3.689 1.525 1.00 0.00 C ATOM 1465 CD PRO A 94 15.566 -2.829 1.482 1.00 0.00 C ATOM 0 HA PRO A 94 14.876 -5.553 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 94 17.254 -3.817 3.610 1.00 0.00 H new ATOM 0 HB3 PRO A 94 17.298 -5.354 2.769 1.00 0.00 H new ATOM 0 HG2 PRO A 94 17.703 -3.080 1.437 1.00 0.00 H new ATOM 0 HG3 PRO A 94 16.814 -4.396 0.695 1.00 0.00 H new ATOM 0 HD2 PRO A 94 15.786 -1.800 1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 94 15.137 -2.799 0.481 1.00 0.00 H new