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 64 ASN : amide:sc= -0.635 K(o=-1.3,f=-1.9) USER MOD Set 1.2: A 90 ASN : amide:sc= -0.664 X(o=-1.3,f=-1.1) USER MOD Single : A 12 SER OG : rot -13:sc= 0.872 USER MOD Single : A 13 ASN : amide:sc= -1.74 X(o=-1.7,f=-1.6) USER MOD Single : A 14 MET CE :methyl -136:sc= -0.0986 (180deg=-1.71!) USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -2.06 (180deg=-2.56!) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.406 USER MOD Single : A 19 ASN : amide:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 27 SER OG : rot 170:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0379 K(o=-0.038,f=-1.9!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 41 ASN : amide:sc= -1.04 X(o=-1,f=-0.58) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00076) USER MOD Single : A 53 SER OG : rot 38:sc= 1.09 USER MOD Single : A 54 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0466) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -143:sc= -1.31! USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 66 THR OG1 : rot -8:sc= 1.53 USER MOD Single : A 67 ASN : amide:sc= -0.0349 X(o=-0.035,f=-0.032) USER MOD Single : A 70 THR OG1 : rot -38:sc= 0.0353 USER MOD Single : A 72 THR OG1 : rot 170:sc=-0.00895 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 TYR OH : 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 29:sc= 0.00878 USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 81 GLN : amide:sc= -0.0335 K(o=-0.033,f=-0.83) USER MOD Single : A 82 SER OG : rot 130:sc= -0.0344 USER MOD Single : A 83 ASN : amide:sc= -0.331 K(o=-0.33,f=-2.2!) USER MOD Single : A 84 SER OG : rot 57:sc= 0.219 USER MOD Single : A 87 ASN : amide:sc= -0.011 X(o=-0.011,f=0) USER MOD Single : A 88 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LEU A 11 -6.686 -9.679 -3.258 1.00 0.00 N ATOM 155 CA LEU A 11 -6.978 -8.727 -2.192 1.00 0.00 C ATOM 156 C LEU A 11 -7.509 -9.469 -0.962 1.00 0.00 C ATOM 157 O LEU A 11 -7.351 -10.686 -0.856 1.00 0.00 O ATOM 158 CB LEU A 11 -8.009 -7.700 -2.691 1.00 0.00 C ATOM 159 CG LEU A 11 -7.458 -6.570 -3.568 1.00 0.00 C ATOM 160 CD1 LEU A 11 -6.137 -6.049 -3.022 1.00 0.00 C ATOM 161 CD2 LEU A 11 -7.301 -7.032 -5.010 1.00 0.00 C ATOM 0 HA LEU A 11 -6.065 -8.202 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.777 -8.230 -3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.499 -7.255 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.176 -5.750 -3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.769 -5.248 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.286 -5.666 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.408 -6.859 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.909 -6.214 -5.614 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.611 -7.875 -5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.271 -7.339 -5.401 1.00 0.00 H new ATOM 173 N SER A 12 -8.142 -8.732 -0.045 1.00 0.00 N ATOM 174 CA SER A 12 -8.714 -9.308 1.168 1.00 0.00 C ATOM 175 C SER A 12 -7.665 -10.060 1.997 1.00 0.00 C ATOM 176 O SER A 12 -7.779 -11.268 2.227 1.00 0.00 O ATOM 177 CB SER A 12 -9.908 -10.216 0.817 1.00 0.00 C ATOM 178 OG SER A 12 -9.494 -11.470 0.300 1.00 0.00 O ATOM 0 H SER A 12 -8.270 -7.723 -0.125 1.00 0.00 H new ATOM 0 HA SER A 12 -9.074 -8.488 1.789 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.515 -10.375 1.708 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.541 -9.714 0.085 1.00 0.00 H new ATOM 0 HG SER A 12 -8.540 -11.433 0.078 1.00 0.00 H new ATOM 184 N ASN A 13 -6.645 -9.331 2.453 1.00 0.00 N ATOM 185 CA ASN A 13 -5.580 -9.923 3.263 1.00 0.00 C ATOM 186 C ASN A 13 -5.113 -8.959 4.358 1.00 0.00 C ATOM 187 O ASN A 13 -5.422 -9.159 5.534 1.00 0.00 O ATOM 188 CB ASN A 13 -4.404 -10.342 2.371 1.00 0.00 C ATOM 189 CG ASN A 13 -3.868 -11.715 2.731 1.00 0.00 C ATOM 190 OD1 ASN A 13 -4.333 -12.729 2.213 1.00 0.00 O ATOM 191 ND2 ASN A 13 -2.887 -11.758 3.628 1.00 0.00 N ATOM 0 H ASN A 13 -6.534 -8.333 2.276 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.981 -10.810 3.753 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.723 -10.341 1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.604 -9.607 2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.493 -12.655 3.910 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.529 -10.894 4.034 1.00 0.00 H new ATOM 198 N MET A 14 -4.370 -7.914 3.972 1.00 0.00 N ATOM 199 CA MET A 14 -3.870 -6.927 4.933 1.00 0.00 C ATOM 200 C MET A 14 -3.223 -5.737 4.220 1.00 0.00 C ATOM 201 O MET A 14 -2.463 -5.914 3.266 1.00 0.00 O ATOM 202 CB MET A 14 -2.857 -7.576 5.884 1.00 0.00 C ATOM 203 CG MET A 14 -3.297 -7.568 7.339 1.00 0.00 C ATOM 204 SD MET A 14 -2.528 -6.244 8.290 1.00 0.00 S ATOM 205 CE MET A 14 -3.775 -4.965 8.169 1.00 0.00 C ATOM 0 H MET A 14 -4.103 -7.732 3.004 1.00 0.00 H new ATOM 0 HA MET A 14 -4.721 -6.561 5.508 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.685 -8.606 5.571 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.904 -7.053 5.798 1.00 0.00 H new ATOM 0 HG2 MET A 14 -4.381 -7.462 7.386 1.00 0.00 H new ATOM 0 HG3 MET A 14 -3.051 -8.527 7.794 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.296 -4.009 7.958 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.469 -5.209 7.365 1.00 0.00 H new ATOM 0 HE3 MET A 14 -4.320 -4.898 9.111 1.00 0.00 H new ATOM 215 N LYS A 15 -3.525 -4.526 4.695 1.00 0.00 N ATOM 216 CA LYS A 15 -2.970 -3.305 4.115 1.00 0.00 C ATOM 217 C LYS A 15 -2.752 -2.235 5.187 1.00 0.00 C ATOM 218 O LYS A 15 -3.446 -2.211 6.203 1.00 0.00 O ATOM 219 CB LYS A 15 -3.884 -2.765 3.015 1.00 0.00 C ATOM 220 CG LYS A 15 -3.161 -1.881 2.012 1.00 0.00 C ATOM 221 CD LYS A 15 -3.856 -1.879 0.663 1.00 0.00 C ATOM 222 CE LYS A 15 -3.387 -3.038 -0.203 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.846 -2.574 -1.510 1.00 0.00 N ATOM 0 H LYS A 15 -4.153 -4.367 5.483 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.004 -3.556 3.678 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.340 -3.603 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.694 -2.197 3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.109 -0.862 2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.135 -2.230 1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.934 -1.943 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.659 -0.937 0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.619 -3.600 0.328 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.219 -3.721 -0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.823 -3.370 -2.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.454 -1.820 -1.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.882 -2.207 -1.376 1.00 0.00 H new ATOM 237 N PHE A 16 -1.780 -1.356 4.950 1.00 0.00 N ATOM 238 CA PHE A 16 -1.459 -0.283 5.890 1.00 0.00 C ATOM 239 C PHE A 16 -0.734 0.856 5.163 1.00 0.00 C ATOM 240 O PHE A 16 0.232 0.612 4.443 1.00 0.00 O ATOM 241 CB PHE A 16 -0.603 -0.844 7.031 1.00 0.00 C ATOM 242 CG PHE A 16 -0.203 0.166 8.072 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.143 1.015 8.634 1.00 0.00 C ATOM 244 CD2 PHE A 16 1.113 0.255 8.496 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.777 1.936 9.598 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.484 1.175 9.460 1.00 0.00 C ATOM 247 CZ PHE A 16 0.539 2.015 10.011 1.00 0.00 C ATOM 0 H PHE A 16 -1.199 -1.366 4.112 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.379 0.122 6.312 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.153 -1.649 7.518 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.299 -1.285 6.607 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.173 0.957 8.315 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.857 -0.401 8.069 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.519 2.593 10.028 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.513 1.236 9.781 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.827 2.733 10.764 1.00 0.00 H new ATOM 257 N TYR A 17 -1.219 2.092 5.331 1.00 0.00 N ATOM 258 CA TYR A 17 -0.619 3.250 4.659 1.00 0.00 C ATOM 259 C TYR A 17 -0.262 4.362 5.650 1.00 0.00 C ATOM 260 O TYR A 17 -1.131 5.110 6.098 1.00 0.00 O ATOM 261 CB TYR A 17 -1.586 3.782 3.593 1.00 0.00 C ATOM 262 CG TYR A 17 -1.423 3.133 2.235 1.00 0.00 C ATOM 263 CD1 TYR A 17 -1.540 1.755 2.078 1.00 0.00 C ATOM 264 CD2 TYR A 17 -1.154 3.898 1.110 1.00 0.00 C ATOM 265 CE1 TYR A 17 -1.393 1.164 0.838 1.00 0.00 C ATOM 266 CE2 TYR A 17 -1.007 3.315 -0.134 1.00 0.00 C ATOM 267 CZ TYR A 17 -1.127 1.948 -0.266 1.00 0.00 C ATOM 268 OH TYR A 17 -0.978 1.363 -1.502 1.00 0.00 O ATOM 0 H TYR A 17 -2.020 2.315 5.922 1.00 0.00 H new ATOM 0 HA TYR A 17 0.308 2.924 4.187 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.609 3.630 3.937 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.441 4.857 3.490 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.749 1.138 2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.058 4.969 1.208 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.486 0.093 0.733 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.799 3.927 -0.999 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.796 2.055 -2.172 1.00 0.00 H new ATOM 278 N LEU A 18 1.021 4.470 5.987 1.00 0.00 N ATOM 279 CA LEU A 18 1.491 5.489 6.925 1.00 0.00 C ATOM 280 C LEU A 18 2.983 5.764 6.724 1.00 0.00 C ATOM 281 O LEU A 18 3.823 5.153 7.380 1.00 0.00 O ATOM 282 CB LEU A 18 1.230 5.029 8.366 1.00 0.00 C ATOM 283 CG LEU A 18 0.296 5.921 9.192 1.00 0.00 C ATOM 284 CD1 LEU A 18 -1.146 5.453 9.071 1.00 0.00 C ATOM 285 CD2 LEU A 18 0.729 5.933 10.651 1.00 0.00 C ATOM 0 H LEU A 18 1.756 3.863 5.624 1.00 0.00 H new ATOM 0 HA LEU A 18 0.944 6.413 6.737 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.809 4.024 8.336 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.187 4.959 8.884 1.00 0.00 H new ATOM 0 HG LEU A 18 0.359 6.936 8.800 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.790 6.101 9.666 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.455 5.494 8.027 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.228 4.428 9.434 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.056 6.571 11.225 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.695 4.919 11.049 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.746 6.318 10.726 1.00 0.00 H new ATOM 297 N ASN A 19 3.310 6.675 5.808 1.00 0.00 N ATOM 298 CA ASN A 19 4.710 7.004 5.530 1.00 0.00 C ATOM 299 C ASN A 19 5.286 7.932 6.600 1.00 0.00 C ATOM 300 O ASN A 19 4.560 8.711 7.216 1.00 0.00 O ATOM 301 CB ASN A 19 4.849 7.637 4.144 1.00 0.00 C ATOM 302 CG ASN A 19 5.276 6.630 3.088 1.00 0.00 C ATOM 303 OD1 ASN A 19 6.196 6.884 2.315 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.610 5.478 3.048 1.00 0.00 N ATOM 0 H ASN A 19 2.633 7.195 5.250 1.00 0.00 H new ATOM 0 HA ASN A 19 5.280 6.075 5.549 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.897 8.083 3.854 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.579 8.445 4.188 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.858 4.769 2.358 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.851 5.304 3.707 1.00 0.00 H new ATOM 311 N ARG A 20 6.601 7.834 6.818 1.00 0.00 N ATOM 312 CA ARG A 20 7.285 8.658 7.820 1.00 0.00 C ATOM 313 C ARG A 20 7.866 9.944 7.211 1.00 0.00 C ATOM 314 O ARG A 20 8.688 10.613 7.840 1.00 0.00 O ATOM 315 CB ARG A 20 8.398 7.851 8.508 1.00 0.00 C ATOM 316 CG ARG A 20 9.415 7.244 7.550 1.00 0.00 C ATOM 317 CD ARG A 20 9.201 5.746 7.392 1.00 0.00 C ATOM 318 NE ARG A 20 10.407 5.056 6.933 1.00 0.00 N ATOM 319 CZ ARG A 20 10.436 3.773 6.555 1.00 0.00 C ATOM 320 NH1 ARG A 20 9.326 3.036 6.576 1.00 0.00 N ATOM 321 NH2 ARG A 20 11.579 3.226 6.153 1.00 0.00 N ATOM 0 H ARG A 20 7.213 7.192 6.314 1.00 0.00 H new ATOM 0 HA ARG A 20 6.540 8.951 8.560 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.920 8.500 9.211 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.943 7.051 9.091 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.336 7.729 6.577 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.423 7.432 7.919 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.885 5.324 8.346 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.393 5.570 6.682 1.00 0.00 H new ATOM 0 HE ARG A 20 11.278 5.585 6.899 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.445 3.449 6.882 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.357 2.059 6.286 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.432 3.784 6.133 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.603 2.248 5.865 1.00 0.00 H new ATOM 397 N ASP A 26 6.139 8.581 -3.293 1.00 0.00 N ATOM 398 CA ASP A 26 5.245 8.489 -4.448 1.00 0.00 C ATOM 399 C ASP A 26 4.010 9.372 -4.264 1.00 0.00 C ATOM 400 O ASP A 26 3.870 10.399 -4.930 1.00 0.00 O ATOM 401 CB ASP A 26 4.824 7.033 -4.679 1.00 0.00 C ATOM 402 CG ASP A 26 4.944 6.612 -6.131 1.00 0.00 C ATOM 403 OD1 ASP A 26 6.088 6.504 -6.627 1.00 0.00 O ATOM 404 OD2 ASP A 26 3.894 6.388 -6.771 1.00 0.00 O ATOM 0 HA ASP A 26 5.788 8.846 -5.323 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.441 6.379 -4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.793 6.901 -4.351 1.00 0.00 H new ATOM 409 N SER A 27 3.119 8.966 -3.356 1.00 0.00 N ATOM 410 CA SER A 27 1.895 9.720 -3.083 1.00 0.00 C ATOM 411 C SER A 27 1.428 9.504 -1.645 1.00 0.00 C ATOM 412 O SER A 27 1.978 8.672 -0.921 1.00 0.00 O ATOM 413 CB SER A 27 0.787 9.314 -4.060 1.00 0.00 C ATOM 414 OG SER A 27 0.455 10.385 -4.930 1.00 0.00 O ATOM 0 H SER A 27 3.223 8.119 -2.798 1.00 0.00 H new ATOM 0 HA SER A 27 2.116 10.779 -3.218 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.111 8.453 -4.645 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.098 9.006 -3.503 1.00 0.00 H new ATOM 0 HG SER A 27 -0.133 10.057 -5.643 1.00 0.00 H new ATOM 420 N LEU A 28 0.404 10.260 -1.240 1.00 0.00 N ATOM 421 CA LEU A 28 -0.149 10.158 0.112 1.00 0.00 C ATOM 422 C LEU A 28 -1.654 10.425 0.113 1.00 0.00 C ATOM 423 O LEU A 28 -2.425 9.654 0.684 1.00 0.00 O ATOM 424 CB LEU A 28 0.558 11.135 1.056 1.00 0.00 C ATOM 425 CG LEU A 28 2.015 10.791 1.372 1.00 0.00 C ATOM 426 CD1 LEU A 28 2.730 11.993 1.971 1.00 0.00 C ATOM 427 CD2 LEU A 28 2.089 9.593 2.312 1.00 0.00 C ATOM 0 H LEU A 28 -0.059 10.950 -1.831 1.00 0.00 H new ATOM 0 HA LEU A 28 0.019 9.141 0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.523 12.131 0.615 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.000 11.180 1.991 1.00 0.00 H new ATOM 0 HG LEU A 28 2.517 10.526 0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.765 11.729 2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.708 12.820 1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.230 12.292 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.133 9.362 2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.571 9.828 3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.616 8.731 1.841 1.00 0.00 H new ATOM 439 N ASN A 29 -2.065 11.519 -0.528 1.00 0.00 N ATOM 440 CA ASN A 29 -3.480 11.880 -0.602 1.00 0.00 C ATOM 441 C ASN A 29 -4.149 11.228 -1.813 1.00 0.00 C ATOM 442 O ASN A 29 -5.312 10.825 -1.742 1.00 0.00 O ATOM 443 CB ASN A 29 -3.641 13.403 -0.666 1.00 0.00 C ATOM 444 CG ASN A 29 -3.016 14.098 0.532 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.899 14.607 0.454 1.00 0.00 O ATOM 446 ND2 ASN A 29 -3.737 14.120 1.649 1.00 0.00 N ATOM 0 H ASN A 29 -1.439 12.170 -1.003 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.970 11.511 0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.182 13.777 -1.581 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.701 13.653 -0.716 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.368 14.572 2.486 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.659 13.685 1.669 1.00 0.00 H new ATOM 453 N ASP A 30 -3.412 11.121 -2.922 1.00 0.00 N ATOM 454 CA ASP A 30 -3.940 10.511 -4.143 1.00 0.00 C ATOM 455 C ASP A 30 -4.199 9.017 -3.946 1.00 0.00 C ATOM 456 O ASP A 30 -5.182 8.479 -4.458 1.00 0.00 O ATOM 457 CB ASP A 30 -2.973 10.721 -5.311 1.00 0.00 C ATOM 458 CG ASP A 30 -3.545 11.634 -6.377 1.00 0.00 C ATOM 459 OD1 ASP A 30 -3.517 12.867 -6.181 1.00 0.00 O ATOM 460 OD2 ASP A 30 -4.024 11.115 -7.407 1.00 0.00 O ATOM 0 H ASP A 30 -2.449 11.449 -2.998 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.888 10.998 -4.373 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.041 11.144 -4.936 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.729 9.756 -5.755 1.00 0.00 H new ATOM 465 N ILE A 31 -3.314 8.353 -3.197 1.00 0.00 N ATOM 466 CA ILE A 31 -3.454 6.919 -2.932 1.00 0.00 C ATOM 467 C ILE A 31 -4.721 6.621 -2.135 1.00 0.00 C ATOM 468 O ILE A 31 -5.300 5.547 -2.274 1.00 0.00 O ATOM 469 CB ILE A 31 -2.240 6.339 -2.177 1.00 0.00 C ATOM 470 CG1 ILE A 31 -1.922 7.178 -0.935 1.00 0.00 C ATOM 471 CG2 ILE A 31 -1.037 6.261 -3.105 1.00 0.00 C ATOM 472 CD1 ILE A 31 -0.595 6.838 -0.292 1.00 0.00 C ATOM 0 H ILE A 31 -2.496 8.784 -2.765 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.515 6.440 -3.909 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.484 5.331 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.922 8.233 -1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.716 7.040 -0.202 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.185 5.850 -2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.272 5.617 -3.952 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.790 7.260 -3.466 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.440 7.473 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.597 5.792 0.016 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.210 7.003 -1.009 1.00 0.00 H new ATOM 484 N ASP A 32 -5.156 7.579 -1.314 1.00 0.00 N ATOM 485 CA ASP A 32 -6.369 7.413 -0.515 1.00 0.00 C ATOM 486 C ASP A 32 -7.551 7.043 -1.416 1.00 0.00 C ATOM 487 O ASP A 32 -8.459 6.321 -1.000 1.00 0.00 O ATOM 488 CB ASP A 32 -6.676 8.701 0.254 1.00 0.00 C ATOM 489 CG ASP A 32 -7.815 8.532 1.243 1.00 0.00 C ATOM 490 OD1 ASP A 32 -8.981 8.742 0.847 1.00 0.00 O ATOM 491 OD2 ASP A 32 -7.540 8.195 2.413 1.00 0.00 O ATOM 0 H ASP A 32 -4.687 8.476 -1.186 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.208 6.607 0.200 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.782 9.024 0.787 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.928 9.491 -0.453 1.00 0.00 H new ATOM 496 N GLN A 33 -7.525 7.545 -2.653 1.00 0.00 N ATOM 497 CA GLN A 33 -8.580 7.274 -3.621 1.00 0.00 C ATOM 498 C GLN A 33 -8.406 5.901 -4.266 1.00 0.00 C ATOM 499 O GLN A 33 -9.356 5.120 -4.329 1.00 0.00 O ATOM 500 CB GLN A 33 -8.609 8.369 -4.692 1.00 0.00 C ATOM 501 CG GLN A 33 -9.759 8.233 -5.680 1.00 0.00 C ATOM 502 CD GLN A 33 -10.971 9.058 -5.290 1.00 0.00 C ATOM 503 OE1 GLN A 33 -11.322 9.152 -4.113 1.00 0.00 O ATOM 504 NE2 GLN A 33 -11.622 9.663 -6.278 1.00 0.00 N ATOM 0 H GLN A 33 -6.778 8.144 -3.005 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.532 7.272 -3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.676 9.341 -4.203 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.667 8.352 -5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.420 8.540 -6.669 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.047 7.184 -5.753 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.299 9.560 -7.240 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.445 10.230 -6.074 1.00 0.00 H new ATOM 513 N LEU A 34 -7.192 5.604 -4.741 1.00 0.00 N ATOM 514 CA LEU A 34 -6.921 4.309 -5.371 1.00 0.00 C ATOM 515 C LEU A 34 -6.976 3.179 -4.341 1.00 0.00 C ATOM 516 O LEU A 34 -7.233 2.025 -4.686 1.00 0.00 O ATOM 517 CB LEU A 34 -5.566 4.320 -6.084 1.00 0.00 C ATOM 518 CG LEU A 34 -4.335 4.276 -5.174 1.00 0.00 C ATOM 519 CD1 LEU A 34 -3.964 2.840 -4.839 1.00 0.00 C ATOM 520 CD2 LEU A 34 -3.166 4.989 -5.834 1.00 0.00 C ATOM 0 H LEU A 34 -6.391 6.234 -4.702 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.697 4.131 -6.116 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.525 3.466 -6.760 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.508 5.218 -6.700 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.576 4.790 -4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.087 2.832 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.797 2.359 -4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.741 2.298 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.298 4.950 -5.176 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.928 4.500 -6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.433 6.029 -6.021 1.00 0.00 H new ATOM 532 N ALA A 35 -6.742 3.525 -3.073 1.00 0.00 N ATOM 533 CA ALA A 35 -6.774 2.547 -1.986 1.00 0.00 C ATOM 534 C ALA A 35 -8.199 2.343 -1.473 1.00 0.00 C ATOM 535 O ALA A 35 -8.505 1.306 -0.880 1.00 0.00 O ATOM 536 CB ALA A 35 -5.854 2.974 -0.850 1.00 0.00 C ATOM 0 H ALA A 35 -6.528 4.477 -2.775 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.417 1.596 -2.381 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.893 2.233 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.832 3.055 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.178 3.940 -0.463 1.00 0.00 H new ATOM 542 N ARG A 36 -9.076 3.325 -1.723 1.00 0.00 N ATOM 543 CA ARG A 36 -10.475 3.233 -1.303 1.00 0.00 C ATOM 544 C ARG A 36 -11.141 1.998 -1.921 1.00 0.00 C ATOM 545 O ARG A 36 -12.102 1.463 -1.369 1.00 0.00 O ATOM 546 CB ARG A 36 -11.241 4.500 -1.702 1.00 0.00 C ATOM 547 CG ARG A 36 -11.756 5.295 -0.513 1.00 0.00 C ATOM 548 CD ARG A 36 -12.702 6.405 -0.948 1.00 0.00 C ATOM 549 NE ARG A 36 -14.022 6.281 -0.325 1.00 0.00 N ATOM 550 CZ ARG A 36 -14.255 6.447 0.980 1.00 0.00 C ATOM 551 NH1 ARG A 36 -13.261 6.751 1.814 1.00 0.00 N ATOM 552 NH2 ARG A 36 -15.490 6.310 1.455 1.00 0.00 N ATOM 0 H ARG A 36 -8.839 4.188 -2.212 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.500 3.137 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.589 5.137 -2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.083 4.222 -2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -12.271 4.626 0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.914 5.725 0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.269 7.371 -0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.810 6.384 -2.032 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.814 6.053 -0.926 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.311 6.859 1.458 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.450 6.876 2.809 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.257 6.079 0.823 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.670 6.436 2.451 1.00 0.00 H new ATOM 566 N LEU A 37 -10.612 1.553 -3.063 1.00 0.00 N ATOM 567 CA LEU A 37 -11.135 0.378 -3.753 1.00 0.00 C ATOM 568 C LEU A 37 -10.502 -0.900 -3.202 1.00 0.00 C ATOM 569 O LEU A 37 -11.186 -1.907 -3.018 1.00 0.00 O ATOM 570 CB LEU A 37 -10.873 0.488 -5.255 1.00 0.00 C ATOM 571 CG LEU A 37 -12.030 1.066 -6.073 1.00 0.00 C ATOM 572 CD1 LEU A 37 -11.897 2.577 -6.190 1.00 0.00 C ATOM 573 CD2 LEU A 37 -12.086 0.418 -7.450 1.00 0.00 C ATOM 0 H LEU A 37 -9.818 1.993 -3.529 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.211 0.331 -3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.992 1.110 -5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.635 -0.503 -5.641 1.00 0.00 H new ATOM 0 HG LEU A 37 -12.964 0.846 -5.556 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -12.728 2.971 -6.775 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -11.910 3.022 -5.195 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.957 2.822 -6.684 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -12.915 0.841 -8.018 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.151 0.605 -7.978 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.232 -0.657 -7.341 1.00 0.00 H new ATOM 585 N ILE A 38 -9.193 -0.849 -2.936 1.00 0.00 N ATOM 586 CA ILE A 38 -8.467 -2.002 -2.397 1.00 0.00 C ATOM 587 C ILE A 38 -9.032 -2.415 -1.039 1.00 0.00 C ATOM 588 O ILE A 38 -9.141 -3.606 -0.741 1.00 0.00 O ATOM 589 CB ILE A 38 -6.954 -1.709 -2.252 1.00 0.00 C ATOM 590 CG1 ILE A 38 -6.375 -1.190 -3.572 1.00 0.00 C ATOM 591 CG2 ILE A 38 -6.215 -2.960 -1.800 1.00 0.00 C ATOM 592 CD1 ILE A 38 -6.627 -2.105 -4.752 1.00 0.00 C ATOM 0 H ILE A 38 -8.615 -0.022 -3.085 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.597 -2.818 -3.108 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.823 -0.936 -1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -6.803 -0.211 -3.786 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.300 -1.049 -3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.152 -2.739 -1.702 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.608 -3.287 -0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -6.355 -3.751 -2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -6.188 -1.670 -5.650 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -6.174 -3.078 -4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -7.701 -2.226 -4.896 1.00 0.00 H new ATOM 604 N ARG A 39 -9.408 -1.421 -0.229 1.00 0.00 N ATOM 605 CA ARG A 39 -9.986 -1.678 1.088 1.00 0.00 C ATOM 606 C ARG A 39 -11.408 -2.218 0.943 1.00 0.00 C ATOM 607 O ARG A 39 -11.912 -2.912 1.826 1.00 0.00 O ATOM 608 CB ARG A 39 -9.992 -0.404 1.940 1.00 0.00 C ATOM 609 CG ARG A 39 -10.685 0.783 1.284 1.00 0.00 C ATOM 610 CD ARG A 39 -11.994 1.124 1.982 1.00 0.00 C ATOM 611 NE ARG A 39 -11.812 1.338 3.420 1.00 0.00 N ATOM 612 CZ ARG A 39 -12.765 1.135 4.333 1.00 0.00 C ATOM 613 NH1 ARG A 39 -13.984 0.745 3.967 1.00 0.00 N ATOM 614 NH2 ARG A 39 -12.501 1.328 5.622 1.00 0.00 N ATOM 0 H ARG A 39 -9.321 -0.432 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.371 -2.424 1.591 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.483 -0.618 2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.962 -0.128 2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.024 1.649 1.307 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.879 0.558 0.235 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.421 2.021 1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -12.710 0.317 1.824 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.901 1.662 3.744 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -14.198 0.598 2.981 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -14.704 0.593 4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.571 1.631 5.912 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.228 1.173 6.320 1.00 0.00 H new ATOM 628 N ALA A 40 -12.044 -1.900 -0.188 1.00 0.00 N ATOM 629 CA ALA A 40 -13.397 -2.358 -0.467 1.00 0.00 C ATOM 630 C ALA A 40 -13.381 -3.749 -1.109 1.00 0.00 C ATOM 631 O ALA A 40 -14.382 -4.466 -1.079 1.00 0.00 O ATOM 632 CB ALA A 40 -14.121 -1.363 -1.365 1.00 0.00 C ATOM 0 H ALA A 40 -11.637 -1.324 -0.925 1.00 0.00 H new ATOM 0 HA ALA A 40 -13.935 -2.427 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -15.131 -1.721 -1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -14.170 -0.394 -0.869 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.580 -1.262 -2.306 1.00 0.00 H new ATOM 638 N ASN A 41 -12.233 -4.118 -1.684 1.00 0.00 N ATOM 639 CA ASN A 41 -12.061 -5.417 -2.334 1.00 0.00 C ATOM 640 C ASN A 41 -12.174 -6.567 -1.328 1.00 0.00 C ATOM 641 O ASN A 41 -12.541 -7.684 -1.693 1.00 0.00 O ATOM 642 CB ASN A 41 -10.692 -5.470 -3.020 1.00 0.00 C ATOM 643 CG ASN A 41 -10.696 -6.317 -4.280 1.00 0.00 C ATOM 644 OD1 ASN A 41 -10.490 -5.809 -5.380 1.00 0.00 O ATOM 645 ND2 ASN A 41 -10.928 -7.618 -4.127 1.00 0.00 N ATOM 0 H ASN A 41 -11.402 -3.527 -1.711 1.00 0.00 H new ATOM 0 HA ASN A 41 -12.854 -5.533 -3.072 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.377 -4.457 -3.270 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -9.956 -5.869 -2.322 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.939 -8.233 -4.941 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -11.094 -8.000 -3.196 1.00 0.00 H new ATOM 652 N GLY A 42 -11.850 -6.285 -0.064 1.00 0.00 N ATOM 653 CA GLY A 42 -11.916 -7.302 0.970 1.00 0.00 C ATOM 654 C GLY A 42 -10.968 -7.027 2.125 1.00 0.00 C ATOM 655 O GLY A 42 -11.240 -7.418 3.261 1.00 0.00 O ATOM 0 H GLY A 42 -11.543 -5.368 0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.936 -7.363 1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.679 -8.273 0.535 1.00 0.00 H new ATOM 659 N GLY A 43 -9.852 -6.349 1.837 1.00 0.00 N ATOM 660 CA GLY A 43 -8.883 -6.034 2.874 1.00 0.00 C ATOM 661 C GLY A 43 -9.230 -4.762 3.624 1.00 0.00 C ATOM 662 O GLY A 43 -10.405 -4.417 3.762 1.00 0.00 O ATOM 0 H GLY A 43 -9.606 -6.015 0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.827 -6.864 3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.895 -5.930 2.425 1.00 0.00 H new ATOM 666 N GLU A 44 -8.205 -4.063 4.107 1.00 0.00 N ATOM 667 CA GLU A 44 -8.400 -2.820 4.845 1.00 0.00 C ATOM 668 C GLU A 44 -7.147 -1.953 4.775 1.00 0.00 C ATOM 669 O GLU A 44 -6.070 -2.369 5.206 1.00 0.00 O ATOM 670 CB GLU A 44 -8.754 -3.113 6.306 1.00 0.00 C ATOM 671 CG GLU A 44 -8.905 -1.864 7.163 1.00 0.00 C ATOM 672 CD GLU A 44 -10.346 -1.588 7.551 1.00 0.00 C ATOM 673 OE1 GLU A 44 -10.911 -2.376 8.339 1.00 0.00 O ATOM 674 OE2 GLU A 44 -10.908 -0.585 7.067 1.00 0.00 O ATOM 0 H GLU A 44 -7.229 -4.338 3.999 1.00 0.00 H new ATOM 0 HA GLU A 44 -9.227 -2.278 4.386 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.685 -3.679 6.338 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.980 -3.747 6.738 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.305 -1.974 8.066 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -8.509 -1.006 6.620 1.00 0.00 H new ATOM 681 N VAL A 45 -7.298 -0.748 4.232 1.00 0.00 N ATOM 682 CA VAL A 45 -6.183 0.185 4.105 1.00 0.00 C ATOM 683 C VAL A 45 -6.530 1.543 4.713 1.00 0.00 C ATOM 684 O VAL A 45 -7.635 2.056 4.526 1.00 0.00 O ATOM 685 CB VAL A 45 -5.761 0.371 2.629 1.00 0.00 C ATOM 686 CG1 VAL A 45 -6.884 0.986 1.806 1.00 0.00 C ATOM 687 CG2 VAL A 45 -4.502 1.221 2.539 1.00 0.00 C ATOM 0 H VAL A 45 -8.184 -0.394 3.872 1.00 0.00 H new ATOM 0 HA VAL A 45 -5.345 -0.246 4.653 1.00 0.00 H new ATOM 0 HB VAL A 45 -5.547 -0.614 2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.556 1.104 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.757 0.334 1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -7.145 1.961 2.217 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.219 1.342 1.493 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.692 2.200 2.979 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.693 0.731 3.080 1.00 0.00 H new ATOM 697 N LEU A 46 -5.571 2.118 5.434 1.00 0.00 N ATOM 698 CA LEU A 46 -5.757 3.420 6.067 1.00 0.00 C ATOM 699 C LEU A 46 -4.701 4.398 5.561 1.00 0.00 C ATOM 700 O LEU A 46 -3.561 4.377 6.021 1.00 0.00 O ATOM 701 CB LEU A 46 -5.668 3.295 7.595 1.00 0.00 C ATOM 702 CG LEU A 46 -6.290 2.028 8.192 1.00 0.00 C ATOM 703 CD1 LEU A 46 -5.807 1.819 9.620 1.00 0.00 C ATOM 704 CD2 LEU A 46 -7.810 2.102 8.144 1.00 0.00 C ATOM 0 H LEU A 46 -4.654 1.701 5.595 1.00 0.00 H new ATOM 0 HA LEU A 46 -6.747 3.795 5.808 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.618 3.334 7.884 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.154 4.162 8.042 1.00 0.00 H new ATOM 0 HG LEU A 46 -5.972 1.174 7.594 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.259 0.915 10.028 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.722 1.717 9.626 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.094 2.675 10.230 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -8.232 1.193 8.572 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.151 2.965 8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.137 2.201 7.109 1.00 0.00 H new ATOM 716 N ASP A 47 -5.083 5.241 4.601 1.00 0.00 N ATOM 717 CA ASP A 47 -4.160 6.218 4.021 1.00 0.00 C ATOM 718 C ASP A 47 -4.082 7.475 4.883 1.00 0.00 C ATOM 719 O ASP A 47 -4.987 8.313 4.859 1.00 0.00 O ATOM 720 CB ASP A 47 -4.589 6.582 2.594 1.00 0.00 C ATOM 721 CG ASP A 47 -4.714 5.368 1.688 1.00 0.00 C ATOM 722 OD1 ASP A 47 -5.653 4.569 1.890 1.00 0.00 O ATOM 723 OD2 ASP A 47 -3.875 5.220 0.776 1.00 0.00 O ATOM 0 H ASP A 47 -6.024 5.267 4.209 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.170 5.764 3.986 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.546 7.103 2.629 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.864 7.275 2.167 1.00 0.00 H new ATOM 728 N SER A 48 -2.997 7.598 5.647 1.00 0.00 N ATOM 729 CA SER A 48 -2.801 8.754 6.521 1.00 0.00 C ATOM 730 C SER A 48 -1.512 9.493 6.172 1.00 0.00 C ATOM 731 O SER A 48 -0.447 8.882 6.059 1.00 0.00 O ATOM 732 CB SER A 48 -2.768 8.312 7.988 1.00 0.00 C ATOM 733 OG SER A 48 -3.718 7.289 8.245 1.00 0.00 O ATOM 0 H SER A 48 -2.242 6.913 5.678 1.00 0.00 H new ATOM 0 HA SER A 48 -3.639 9.435 6.371 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.769 7.954 8.239 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.971 9.168 8.632 1.00 0.00 H new ATOM 0 HG SER A 48 -3.785 7.140 9.211 1.00 0.00 H new ATOM 739 N LYS A 49 -1.614 10.814 6.007 1.00 0.00 N ATOM 740 CA LYS A 49 -0.454 11.642 5.678 1.00 0.00 C ATOM 741 C LYS A 49 0.573 11.603 6.813 1.00 0.00 C ATOM 742 O LYS A 49 0.208 11.632 7.990 1.00 0.00 O ATOM 743 CB LYS A 49 -0.885 13.089 5.408 1.00 0.00 C ATOM 744 CG LYS A 49 0.048 13.840 4.471 1.00 0.00 C ATOM 745 CD LYS A 49 -0.663 14.989 3.768 1.00 0.00 C ATOM 746 CE LYS A 49 0.267 16.175 3.544 1.00 0.00 C ATOM 747 NZ LYS A 49 1.420 15.834 2.658 1.00 0.00 N ATOM 0 H LYS A 49 -2.488 11.332 6.096 1.00 0.00 H new ATOM 0 HA LYS A 49 0.007 11.240 4.776 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.888 13.086 4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.942 13.625 6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.896 14.228 5.036 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.449 13.151 3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.051 14.645 2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.519 15.306 4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.297 16.997 3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.642 16.526 4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.014 16.677 2.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.985 15.079 3.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.065 15.508 1.736 1.00 0.00 H new ATOM 761 N PRO A 50 1.877 11.534 6.470 1.00 0.00 N ATOM 762 CA PRO A 50 2.961 11.487 7.461 1.00 0.00 C ATOM 763 C PRO A 50 2.880 12.628 8.472 1.00 0.00 C ATOM 764 O PRO A 50 2.708 13.789 8.097 1.00 0.00 O ATOM 765 CB PRO A 50 4.227 11.614 6.613 1.00 0.00 C ATOM 766 CG PRO A 50 3.836 11.109 5.269 1.00 0.00 C ATOM 767 CD PRO A 50 2.395 11.492 5.090 1.00 0.00 C ATOM 0 HA PRO A 50 2.922 10.577 8.059 1.00 0.00 H new ATOM 0 HB2 PRO A 50 4.568 12.648 6.563 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.045 11.029 7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.457 11.550 4.490 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.964 10.028 5.205 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.295 12.457 4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.859 10.764 4.482 1.00 0.00 H new ATOM 775 N ARG A 51 3.006 12.287 9.753 1.00 0.00 N ATOM 776 CA ARG A 51 2.947 13.279 10.821 1.00 0.00 C ATOM 777 C ARG A 51 4.197 13.218 11.694 1.00 0.00 C ATOM 778 O ARG A 51 5.066 14.087 11.602 1.00 0.00 O ATOM 779 CB ARG A 51 1.699 13.065 11.680 1.00 0.00 C ATOM 780 CG ARG A 51 0.433 13.647 11.071 1.00 0.00 C ATOM 781 CD ARG A 51 0.389 15.160 11.219 1.00 0.00 C ATOM 782 NE ARG A 51 0.009 15.575 12.571 1.00 0.00 N ATOM 783 CZ ARG A 51 0.228 16.794 13.069 1.00 0.00 C ATOM 784 NH1 ARG A 51 0.821 17.731 12.332 1.00 0.00 N ATOM 785 NH2 ARG A 51 -0.149 17.081 14.311 1.00 0.00 N ATOM 0 H ARG A 51 3.150 11.330 10.075 1.00 0.00 H new ATOM 0 HA ARG A 51 2.897 14.266 10.360 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.557 11.996 11.840 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.861 13.515 12.660 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.381 13.382 10.015 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.440 13.207 11.554 1.00 0.00 H new ATOM 0 HD2 ARG A 51 1.367 15.575 10.975 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.320 15.573 10.502 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.452 14.890 13.170 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.113 17.520 11.377 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.984 18.659 12.722 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.605 16.370 14.883 1.00 0.00 H new ATOM 0 HH22 ARG A 51 0.018 18.012 14.692 1.00 0.00 H new ATOM 799 N GLU A 52 4.286 12.186 12.532 1.00 0.00 N ATOM 800 CA GLU A 52 5.437 12.017 13.410 1.00 0.00 C ATOM 801 C GLU A 52 6.511 11.196 12.710 1.00 0.00 C ATOM 802 O GLU A 52 6.262 10.068 12.279 1.00 0.00 O ATOM 803 CB GLU A 52 5.025 11.336 14.718 1.00 0.00 C ATOM 804 CG GLU A 52 4.149 12.203 15.612 1.00 0.00 C ATOM 805 CD GLU A 52 4.880 13.422 16.140 1.00 0.00 C ATOM 806 OE1 GLU A 52 5.627 13.284 17.132 1.00 0.00 O ATOM 807 OE2 GLU A 52 4.706 14.516 15.562 1.00 0.00 O ATOM 0 H GLU A 52 3.577 11.458 12.619 1.00 0.00 H new ATOM 0 HA GLU A 52 5.838 13.003 13.646 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.491 10.415 14.485 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.923 11.053 15.268 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.271 12.525 15.052 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.791 11.607 16.451 1.00 0.00 H new ATOM 814 N SER A 53 7.706 11.769 12.600 1.00 0.00 N ATOM 815 CA SER A 53 8.819 11.088 11.946 1.00 0.00 C ATOM 816 C SER A 53 9.725 10.414 12.977 1.00 0.00 C ATOM 817 O SER A 53 10.596 11.050 13.573 1.00 0.00 O ATOM 818 CB SER A 53 9.613 12.078 11.084 1.00 0.00 C ATOM 819 OG SER A 53 10.291 13.038 11.880 1.00 0.00 O ATOM 0 H SER A 53 7.928 12.700 12.954 1.00 0.00 H new ATOM 0 HA SER A 53 8.416 10.311 11.297 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.335 11.534 10.476 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.937 12.587 10.397 1.00 0.00 H new ATOM 0 HG SER A 53 10.637 12.607 12.689 1.00 0.00 H new ATOM 825 N LYS A 54 9.501 9.117 13.188 1.00 0.00 N ATOM 826 CA LYS A 54 10.280 8.345 14.150 1.00 0.00 C ATOM 827 C LYS A 54 10.592 6.939 13.619 1.00 0.00 C ATOM 828 O LYS A 54 10.820 6.012 14.399 1.00 0.00 O ATOM 829 CB LYS A 54 9.514 8.249 15.474 1.00 0.00 C ATOM 830 CG LYS A 54 8.244 7.408 15.396 1.00 0.00 C ATOM 831 CD LYS A 54 6.999 8.274 15.264 1.00 0.00 C ATOM 832 CE LYS A 54 6.090 8.144 16.479 1.00 0.00 C ATOM 833 NZ LYS A 54 5.477 6.788 16.581 1.00 0.00 N ATOM 0 H LYS A 54 8.783 8.579 12.702 1.00 0.00 H new ATOM 0 HA LYS A 54 11.228 8.858 14.312 1.00 0.00 H new ATOM 0 HB2 LYS A 54 10.172 7.825 16.233 1.00 0.00 H new ATOM 0 HB3 LYS A 54 9.252 9.254 15.804 1.00 0.00 H new ATOM 0 HG2 LYS A 54 8.308 6.731 14.544 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.163 6.789 16.289 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.292 9.316 15.139 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.450 7.988 14.367 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.663 8.351 17.383 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.301 8.894 16.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.696 6.811 17.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.111 6.501 15.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.195 6.105 16.896 1.00 0.00 H new ATOM 847 N GLU A 55 10.589 6.788 12.288 1.00 0.00 N ATOM 848 CA GLU A 55 10.856 5.497 11.647 1.00 0.00 C ATOM 849 C GLU A 55 9.930 4.399 12.192 1.00 0.00 C ATOM 850 O GLU A 55 10.261 3.211 12.141 1.00 0.00 O ATOM 851 CB GLU A 55 12.325 5.099 11.837 1.00 0.00 C ATOM 852 CG GLU A 55 13.019 4.701 10.539 1.00 0.00 C ATOM 853 CD GLU A 55 14.350 5.405 10.338 1.00 0.00 C ATOM 854 OE1 GLU A 55 15.191 5.364 11.263 1.00 0.00 O ATOM 855 OE2 GLU A 55 14.551 5.992 9.255 1.00 0.00 O ATOM 0 H GLU A 55 10.404 7.548 11.633 1.00 0.00 H new ATOM 0 HA GLU A 55 10.655 5.606 10.581 1.00 0.00 H new ATOM 0 HB2 GLU A 55 12.864 5.933 12.287 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.380 4.267 12.539 1.00 0.00 H new ATOM 0 HG2 GLU A 55 13.180 3.623 10.535 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.363 4.928 9.698 1.00 0.00 H new ATOM 862 N ASN A 56 8.765 4.804 12.711 1.00 0.00 N ATOM 863 CA ASN A 56 7.792 3.864 13.264 1.00 0.00 C ATOM 864 C ASN A 56 6.613 3.655 12.311 1.00 0.00 C ATOM 865 O ASN A 56 5.946 2.621 12.364 1.00 0.00 O ATOM 866 CB ASN A 56 7.289 4.365 14.622 1.00 0.00 C ATOM 867 CG ASN A 56 6.542 3.295 15.402 1.00 0.00 C ATOM 868 OD1 ASN A 56 7.152 2.461 16.067 1.00 0.00 O ATOM 869 ND2 ASN A 56 5.214 3.318 15.327 1.00 0.00 N ATOM 0 H ASN A 56 8.476 5.781 12.758 1.00 0.00 H new ATOM 0 HA ASN A 56 8.291 2.904 13.396 1.00 0.00 H new ATOM 0 HB2 ASN A 56 8.136 4.714 15.212 1.00 0.00 H new ATOM 0 HB3 ASN A 56 6.633 5.222 14.468 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.663 2.625 15.834 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.747 4.028 14.763 1.00 0.00 H new ATOM 876 N VAL A 57 6.359 4.636 11.438 1.00 0.00 N ATOM 877 CA VAL A 57 5.262 4.539 10.479 1.00 0.00 C ATOM 878 C VAL A 57 5.764 4.026 9.128 1.00 0.00 C ATOM 879 O VAL A 57 6.755 4.522 8.591 1.00 0.00 O ATOM 880 CB VAL A 57 4.546 5.899 10.291 1.00 0.00 C ATOM 881 CG1 VAL A 57 3.887 6.339 11.588 1.00 0.00 C ATOM 882 CG2 VAL A 57 5.511 6.967 9.796 1.00 0.00 C ATOM 0 H VAL A 57 6.897 5.500 11.379 1.00 0.00 H new ATOM 0 HA VAL A 57 4.542 3.828 10.885 1.00 0.00 H new ATOM 0 HB VAL A 57 3.773 5.767 9.534 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.389 7.297 11.436 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.154 5.593 11.895 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.645 6.443 12.364 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.978 7.910 9.674 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.315 7.095 10.521 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.932 6.661 8.838 1.00 0.00 H new ATOM 892 N PHE A 58 5.073 3.022 8.589 1.00 0.00 N ATOM 893 CA PHE A 58 5.443 2.430 7.302 1.00 0.00 C ATOM 894 C PHE A 58 4.206 1.946 6.546 1.00 0.00 C ATOM 895 O PHE A 58 3.112 1.881 7.107 1.00 0.00 O ATOM 896 CB PHE A 58 6.422 1.264 7.500 1.00 0.00 C ATOM 897 CG PHE A 58 6.134 0.433 8.718 1.00 0.00 C ATOM 898 CD1 PHE A 58 6.693 0.760 9.943 1.00 0.00 C ATOM 899 CD2 PHE A 58 5.302 -0.673 8.640 1.00 0.00 C ATOM 900 CE1 PHE A 58 6.425 0.005 11.066 1.00 0.00 C ATOM 901 CE2 PHE A 58 5.032 -1.434 9.761 1.00 0.00 C ATOM 902 CZ PHE A 58 5.596 -1.095 10.975 1.00 0.00 C ATOM 0 H PHE A 58 4.252 2.600 9.024 1.00 0.00 H new ATOM 0 HA PHE A 58 5.932 3.204 6.711 1.00 0.00 H new ATOM 0 HB2 PHE A 58 6.393 0.623 6.619 1.00 0.00 H new ATOM 0 HB3 PHE A 58 7.435 1.660 7.573 1.00 0.00 H new ATOM 0 HD1 PHE A 58 7.347 1.616 10.020 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.860 -0.943 7.692 1.00 0.00 H new ATOM 0 HE1 PHE A 58 6.863 0.274 12.016 1.00 0.00 H new ATOM 0 HE2 PHE A 58 4.381 -2.293 9.688 1.00 0.00 H new ATOM 0 HZ PHE A 58 5.389 -1.690 11.852 1.00 0.00 H new ATOM 912 N ILE A 59 4.386 1.615 5.269 1.00 0.00 N ATOM 913 CA ILE A 59 3.290 1.139 4.434 1.00 0.00 C ATOM 914 C ILE A 59 3.454 -0.343 4.085 1.00 0.00 C ATOM 915 O ILE A 59 4.495 -0.757 3.573 1.00 0.00 O ATOM 916 CB ILE A 59 3.174 1.976 3.140 1.00 0.00 C ATOM 917 CG1 ILE A 59 2.075 1.416 2.228 1.00 0.00 C ATOM 918 CG2 ILE A 59 4.508 2.037 2.407 1.00 0.00 C ATOM 919 CD1 ILE A 59 1.983 2.098 0.880 1.00 0.00 C ATOM 0 H ILE A 59 5.285 1.669 4.790 1.00 0.00 H new ATOM 0 HA ILE A 59 2.372 1.256 5.010 1.00 0.00 H new ATOM 0 HB ILE A 59 2.899 2.993 3.420 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.254 0.352 2.073 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.115 1.508 2.736 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.398 2.632 1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 59 5.257 2.495 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 59 4.824 1.028 2.143 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.182 1.644 0.296 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.772 3.158 1.022 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.928 1.984 0.349 1.00 0.00 H new ATOM 931 N VAL A 60 2.416 -1.137 4.371 1.00 0.00 N ATOM 932 CA VAL A 60 2.443 -2.573 4.093 1.00 0.00 C ATOM 933 C VAL A 60 1.578 -2.920 2.875 1.00 0.00 C ATOM 934 O VAL A 60 0.598 -2.234 2.579 1.00 0.00 O ATOM 935 CB VAL A 60 1.983 -3.409 5.320 1.00 0.00 C ATOM 936 CG1 VAL A 60 2.449 -2.769 6.619 1.00 0.00 C ATOM 937 CG2 VAL A 60 0.469 -3.599 5.336 1.00 0.00 C ATOM 0 H VAL A 60 1.549 -0.807 4.794 1.00 0.00 H new ATOM 0 HA VAL A 60 3.480 -2.830 3.874 1.00 0.00 H new ATOM 0 HB VAL A 60 2.443 -4.393 5.231 1.00 0.00 H new ATOM 0 HG11 VAL A 60 2.115 -3.373 7.463 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.537 -2.709 6.625 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.029 -1.766 6.702 1.00 0.00 H new ATOM 0 HG21 VAL A 60 0.185 -4.188 6.208 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.019 -2.626 5.381 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.158 -4.119 4.430 1.00 0.00 H new ATOM 947 N SER A 61 1.956 -3.993 2.180 1.00 0.00 N ATOM 948 CA SER A 61 1.230 -4.453 0.993 1.00 0.00 C ATOM 949 C SER A 61 0.432 -5.723 1.294 1.00 0.00 C ATOM 950 O SER A 61 0.679 -6.396 2.296 1.00 0.00 O ATOM 951 CB SER A 61 2.194 -4.696 -0.170 1.00 0.00 C ATOM 952 OG SER A 61 2.132 -3.635 -1.109 1.00 0.00 O ATOM 0 H SER A 61 2.766 -4.564 2.420 1.00 0.00 H new ATOM 0 HA SER A 61 0.529 -3.669 0.707 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.211 -4.792 0.210 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.947 -5.637 -0.662 1.00 0.00 H new ATOM 0 HG SER A 61 2.233 -3.994 -2.015 1.00 0.00 H new ATOM 958 N PRO A 62 -0.543 -6.069 0.433 1.00 0.00 N ATOM 959 CA PRO A 62 -1.375 -7.264 0.620 1.00 0.00 C ATOM 960 C PRO A 62 -0.541 -8.532 0.807 1.00 0.00 C ATOM 961 O PRO A 62 0.370 -8.803 0.022 1.00 0.00 O ATOM 962 CB PRO A 62 -2.188 -7.345 -0.677 1.00 0.00 C ATOM 963 CG PRO A 62 -2.208 -5.953 -1.207 1.00 0.00 C ATOM 964 CD PRO A 62 -0.905 -5.329 -0.791 1.00 0.00 C ATOM 0 HA PRO A 62 -1.989 -7.192 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -1.729 -8.032 -1.388 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.198 -7.710 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -2.312 -5.951 -2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -3.053 -5.395 -0.804 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -0.144 -5.436 -1.564 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -1.015 -4.262 -0.597 1.00 0.00 H new ATOM 972 N TYR A 63 -0.867 -9.303 1.854 1.00 0.00 N ATOM 973 CA TYR A 63 -0.163 -10.559 2.161 1.00 0.00 C ATOM 974 C TYR A 63 1.198 -10.331 2.832 1.00 0.00 C ATOM 975 O TYR A 63 1.924 -11.289 3.100 1.00 0.00 O ATOM 976 CB TYR A 63 0.027 -11.384 0.887 1.00 0.00 C ATOM 977 CG TYR A 63 -0.456 -12.813 1.003 1.00 0.00 C ATOM 978 CD1 TYR A 63 0.385 -13.813 1.470 1.00 0.00 C ATOM 979 CD2 TYR A 63 -1.751 -13.160 0.642 1.00 0.00 C ATOM 980 CE1 TYR A 63 -0.051 -15.120 1.574 1.00 0.00 C ATOM 981 CE2 TYR A 63 -2.196 -14.464 0.744 1.00 0.00 C ATOM 982 CZ TYR A 63 -1.341 -15.440 1.210 1.00 0.00 C ATOM 983 OH TYR A 63 -1.779 -16.741 1.310 1.00 0.00 O ATOM 0 H TYR A 63 -1.618 -9.078 2.507 1.00 0.00 H new ATOM 0 HA TYR A 63 -0.788 -11.102 2.870 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.503 -10.897 0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.085 -11.389 0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.396 -13.566 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.422 -12.397 0.275 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.616 -15.887 1.939 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.207 -14.717 0.461 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.712 -16.796 1.015 1.00 0.00 H new ATOM 993 N ASN A 64 1.544 -9.074 3.103 1.00 0.00 N ATOM 994 CA ASN A 64 2.823 -8.761 3.738 1.00 0.00 C ATOM 995 C ASN A 64 2.772 -9.053 5.238 1.00 0.00 C ATOM 996 O ASN A 64 2.241 -8.262 6.019 1.00 0.00 O ATOM 997 CB ASN A 64 3.210 -7.299 3.493 1.00 0.00 C ATOM 998 CG ASN A 64 3.898 -7.099 2.153 1.00 0.00 C ATOM 999 OD1 ASN A 64 5.048 -6.665 2.095 1.00 0.00 O ATOM 1000 ND2 ASN A 64 3.200 -7.413 1.064 1.00 0.00 N ATOM 0 H ASN A 64 0.963 -8.262 2.895 1.00 0.00 H new ATOM 0 HA ASN A 64 3.584 -9.399 3.289 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.316 -6.677 3.536 1.00 0.00 H new ATOM 0 HB3 ASN A 64 3.871 -6.962 4.292 1.00 0.00 H new ATOM 0 HD21 ASN A 64 3.616 -7.297 0.140 1.00 0.00 H new ATOM 0 HD22 ASN A 64 2.249 -7.770 1.153 1.00 0.00 H new ATOM 1007 N HIS A 65 3.332 -10.200 5.627 1.00 0.00 N ATOM 1008 CA HIS A 65 3.363 -10.615 7.029 1.00 0.00 C ATOM 1009 C HIS A 65 4.416 -9.825 7.802 1.00 0.00 C ATOM 1010 O HIS A 65 5.346 -9.277 7.209 1.00 0.00 O ATOM 1011 CB HIS A 65 3.655 -12.118 7.134 1.00 0.00 C ATOM 1012 CG HIS A 65 2.575 -12.897 7.818 1.00 0.00 C ATOM 1013 ND1 HIS A 65 2.357 -12.847 9.179 1.00 0.00 N ATOM 1014 CD2 HIS A 65 1.652 -13.757 7.322 1.00 0.00 C ATOM 1015 CE1 HIS A 65 1.347 -13.641 9.490 1.00 0.00 C ATOM 1016 NE2 HIS A 65 0.902 -14.204 8.383 1.00 0.00 N ATOM 0 H HIS A 65 3.772 -10.860 4.986 1.00 0.00 H new ATOM 0 HA HIS A 65 2.385 -10.412 7.466 1.00 0.00 H new ATOM 0 HB2 HIS A 65 3.802 -12.521 6.132 1.00 0.00 H new ATOM 0 HB3 HIS A 65 4.591 -12.260 7.675 1.00 0.00 H new ATOM 0 HD2 HIS A 65 1.529 -14.038 6.287 1.00 0.00 H new ATOM 0 HE1 HIS A 65 0.953 -13.802 10.483 1.00 0.00 H new ATOM 0 HE2 HIS A 65 0.127 -14.864 8.324 1.00 0.00 H new ATOM 1025 N THR A 66 4.249 -9.768 9.127 1.00 0.00 N ATOM 1026 CA THR A 66 5.162 -9.042 10.016 1.00 0.00 C ATOM 1027 C THR A 66 5.254 -7.566 9.627 1.00 0.00 C ATOM 1028 O THR A 66 5.983 -7.193 8.705 1.00 0.00 O ATOM 1029 CB THR A 66 6.565 -9.686 10.049 1.00 0.00 C ATOM 1030 OG1 THR A 66 7.311 -9.384 8.882 1.00 0.00 O ATOM 1031 CG2 THR A 66 6.538 -11.193 10.193 1.00 0.00 C ATOM 0 H THR A 66 3.477 -10.224 9.614 1.00 0.00 H new ATOM 0 HA THR A 66 4.747 -9.106 11.022 1.00 0.00 H new ATOM 0 HB THR A 66 7.037 -9.256 10.932 1.00 0.00 H new ATOM 0 HG1 THR A 66 6.735 -8.924 8.236 1.00 0.00 H new ATOM 0 HG21 THR A 66 7.559 -11.575 10.209 1.00 0.00 H new ATOM 0 HG22 THR A 66 6.036 -11.461 11.123 1.00 0.00 H new ATOM 0 HG23 THR A 66 6.000 -11.629 9.351 1.00 0.00 H new ATOM 1039 N ASN A 67 4.509 -6.725 10.345 1.00 0.00 N ATOM 1040 CA ASN A 67 4.512 -5.289 10.081 1.00 0.00 C ATOM 1041 C ASN A 67 5.837 -4.676 10.534 1.00 0.00 C ATOM 1042 O ASN A 67 5.923 -4.055 11.595 1.00 0.00 O ATOM 1043 CB ASN A 67 3.328 -4.602 10.779 1.00 0.00 C ATOM 1044 CG ASN A 67 2.020 -5.355 10.596 1.00 0.00 C ATOM 1045 OD1 ASN A 67 1.299 -5.606 11.562 1.00 0.00 O ATOM 1046 ND2 ASN A 67 1.704 -5.727 9.356 1.00 0.00 N ATOM 0 H ASN A 67 3.899 -7.013 11.110 1.00 0.00 H new ATOM 0 HA ASN A 67 4.403 -5.133 9.008 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.543 -4.510 11.844 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.218 -3.591 10.387 1.00 0.00 H new ATOM 0 HD21 ASN A 67 0.839 -6.238 9.182 1.00 0.00 H new ATOM 0 HD22 ASN A 67 2.327 -5.500 8.581 1.00 0.00 H new ATOM 1053 N LEU A 68 6.870 -4.879 9.716 1.00 0.00 N ATOM 1054 CA LEU A 68 8.211 -4.374 10.004 1.00 0.00 C ATOM 1055 C LEU A 68 8.815 -3.684 8.771 1.00 0.00 C ATOM 1056 O LEU A 68 9.163 -2.504 8.839 1.00 0.00 O ATOM 1057 CB LEU A 68 9.119 -5.515 10.483 1.00 0.00 C ATOM 1058 CG LEU A 68 10.059 -5.164 11.639 1.00 0.00 C ATOM 1059 CD1 LEU A 68 9.965 -6.212 12.737 1.00 0.00 C ATOM 1060 CD2 LEU A 68 11.495 -5.043 11.145 1.00 0.00 C ATOM 0 H LEU A 68 6.801 -5.396 8.839 1.00 0.00 H new ATOM 0 HA LEU A 68 8.133 -3.633 10.800 1.00 0.00 H new ATOM 0 HB2 LEU A 68 8.492 -6.352 10.789 1.00 0.00 H new ATOM 0 HB3 LEU A 68 9.719 -5.857 9.640 1.00 0.00 H new ATOM 0 HG LEU A 68 9.753 -4.202 12.049 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.640 -5.947 13.551 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.943 -6.255 13.112 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.245 -7.186 12.336 1.00 0.00 H new ATOM 0 HD21 LEU A 68 12.148 -4.793 11.981 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.811 -5.991 10.709 1.00 0.00 H new ATOM 0 HD23 LEU A 68 11.555 -4.258 10.391 1.00 0.00 H new ATOM 1072 N PRO A 69 8.937 -4.396 7.621 1.00 0.00 N ATOM 1073 CA PRO A 69 9.485 -3.814 6.387 1.00 0.00 C ATOM 1074 C PRO A 69 8.496 -2.825 5.754 1.00 0.00 C ATOM 1075 O PRO A 69 7.507 -2.451 6.386 1.00 0.00 O ATOM 1076 CB PRO A 69 9.717 -5.030 5.469 1.00 0.00 C ATOM 1077 CG PRO A 69 9.455 -6.240 6.310 1.00 0.00 C ATOM 1078 CD PRO A 69 8.540 -5.796 7.412 1.00 0.00 C ATOM 0 HA PRO A 69 10.397 -3.245 6.565 1.00 0.00 H new ATOM 0 HB2 PRO A 69 9.049 -5.002 4.608 1.00 0.00 H new ATOM 0 HB3 PRO A 69 10.736 -5.037 5.082 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.996 -7.032 5.719 1.00 0.00 H new ATOM 0 HG3 PRO A 69 10.384 -6.641 6.714 1.00 0.00 H new ATOM 0 HD2 PRO A 69 7.492 -5.881 7.126 1.00 0.00 H new ATOM 0 HD3 PRO A 69 8.674 -6.393 8.314 1.00 0.00 H new ATOM 1086 N THR A 70 8.754 -2.397 4.516 1.00 0.00 N ATOM 1087 CA THR A 70 7.855 -1.445 3.839 1.00 0.00 C ATOM 1088 C THR A 70 7.634 -1.840 2.377 1.00 0.00 C ATOM 1089 O THR A 70 8.388 -2.638 1.825 1.00 0.00 O ATOM 1090 CB THR A 70 8.426 -0.015 3.924 1.00 0.00 C ATOM 1091 OG1 THR A 70 8.885 0.273 5.239 1.00 0.00 O ATOM 1092 CG2 THR A 70 7.430 1.068 3.559 1.00 0.00 C ATOM 0 H THR A 70 9.563 -2.685 3.965 1.00 0.00 H new ATOM 0 HA THR A 70 6.891 -1.472 4.347 1.00 0.00 H new ATOM 0 HB THR A 70 9.239 -0.003 3.198 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.276 -0.128 5.893 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.907 2.044 3.643 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.089 0.918 2.535 1.00 0.00 H new ATOM 0 HG23 THR A 70 6.577 1.021 4.236 1.00 0.00 H new ATOM 1100 N VAL A 71 6.589 -1.286 1.756 1.00 0.00 N ATOM 1101 CA VAL A 71 6.279 -1.590 0.358 1.00 0.00 C ATOM 1102 C VAL A 71 5.868 -0.327 -0.404 1.00 0.00 C ATOM 1103 O VAL A 71 5.385 0.636 0.188 1.00 0.00 O ATOM 1104 CB VAL A 71 5.161 -2.649 0.243 1.00 0.00 C ATOM 1105 CG1 VAL A 71 4.977 -3.079 -1.204 1.00 0.00 C ATOM 1106 CG2 VAL A 71 5.472 -3.850 1.124 1.00 0.00 C ATOM 0 H VAL A 71 5.947 -0.628 2.197 1.00 0.00 H new ATOM 0 HA VAL A 71 7.188 -1.994 -0.088 1.00 0.00 H new ATOM 0 HB VAL A 71 4.228 -2.203 0.587 1.00 0.00 H new ATOM 0 HG11 VAL A 71 4.185 -3.825 -1.264 1.00 0.00 H new ATOM 0 HG12 VAL A 71 4.707 -2.214 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 71 5.907 -3.507 -1.578 1.00 0.00 H new ATOM 0 HG21 VAL A 71 4.674 -4.586 1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 71 6.416 -4.296 0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 71 5.550 -3.529 2.163 1.00 0.00 H new ATOM 1116 N THR A 72 6.071 -0.340 -1.723 1.00 0.00 N ATOM 1117 CA THR A 72 5.725 0.806 -2.568 1.00 0.00 C ATOM 1118 C THR A 72 4.209 0.914 -2.765 1.00 0.00 C ATOM 1119 O THR A 72 3.502 -0.097 -2.774 1.00 0.00 O ATOM 1120 CB THR A 72 6.416 0.699 -3.934 1.00 0.00 C ATOM 1121 OG1 THR A 72 6.370 -0.631 -4.423 1.00 0.00 O ATOM 1122 CG2 THR A 72 7.868 1.126 -3.912 1.00 0.00 C ATOM 0 H THR A 72 6.472 -1.130 -2.229 1.00 0.00 H new ATOM 0 HA THR A 72 6.073 1.705 -2.059 1.00 0.00 H new ATOM 0 HB THR A 72 5.864 1.379 -4.583 1.00 0.00 H new ATOM 0 HG1 THR A 72 6.669 -0.647 -5.356 1.00 0.00 H new ATOM 0 HG21 THR A 72 8.292 1.024 -4.911 1.00 0.00 H new ATOM 0 HG22 THR A 72 7.937 2.166 -3.593 1.00 0.00 H new ATOM 0 HG23 THR A 72 8.422 0.496 -3.216 1.00 0.00 H new ATOM 1130 N PRO A 73 3.692 2.147 -2.940 1.00 0.00 N ATOM 1131 CA PRO A 73 2.257 2.389 -3.153 1.00 0.00 C ATOM 1132 C PRO A 73 1.798 1.937 -4.537 1.00 0.00 C ATOM 1133 O PRO A 73 0.665 1.483 -4.709 1.00 0.00 O ATOM 1134 CB PRO A 73 2.134 3.904 -3.028 1.00 0.00 C ATOM 1135 CG PRO A 73 3.469 4.424 -3.428 1.00 0.00 C ATOM 1136 CD PRO A 73 4.469 3.405 -2.956 1.00 0.00 C ATOM 0 HA PRO A 73 1.639 1.835 -2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 73 1.347 4.292 -3.675 1.00 0.00 H new ATOM 0 HB3 PRO A 73 1.883 4.198 -2.009 1.00 0.00 H new ATOM 0 HG2 PRO A 73 3.528 4.557 -4.508 1.00 0.00 H new ATOM 0 HG3 PRO A 73 3.660 5.397 -2.976 1.00 0.00 H new ATOM 0 HD2 PRO A 73 5.325 3.340 -3.628 1.00 0.00 H new ATOM 0 HD3 PRO A 73 4.857 3.650 -1.968 1.00 0.00 H new ATOM 1144 N THR A 74 2.698 2.063 -5.518 1.00 0.00 N ATOM 1145 CA THR A 74 2.410 1.667 -6.900 1.00 0.00 C ATOM 1146 C THR A 74 2.012 0.190 -6.991 1.00 0.00 C ATOM 1147 O THR A 74 1.441 -0.236 -7.995 1.00 0.00 O ATOM 1148 CB THR A 74 3.619 1.938 -7.807 1.00 0.00 C ATOM 1149 OG1 THR A 74 4.760 1.229 -7.356 1.00 0.00 O ATOM 1150 CG2 THR A 74 3.992 3.404 -7.892 1.00 0.00 C ATOM 0 H THR A 74 3.636 2.438 -5.379 1.00 0.00 H new ATOM 0 HA THR A 74 1.567 2.269 -7.240 1.00 0.00 H new ATOM 0 HB THR A 74 3.312 1.600 -8.797 1.00 0.00 H new ATOM 0 HG1 THR A 74 5.517 1.416 -7.950 1.00 0.00 H new ATOM 0 HG21 THR A 74 4.854 3.523 -8.549 1.00 0.00 H new ATOM 0 HG22 THR A 74 3.151 3.971 -8.291 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.240 3.775 -6.897 1.00 0.00 H new ATOM 1158 N TYR A 75 2.307 -0.585 -5.935 1.00 0.00 N ATOM 1159 CA TYR A 75 1.963 -2.008 -5.895 1.00 0.00 C ATOM 1160 C TYR A 75 0.508 -2.229 -6.324 1.00 0.00 C ATOM 1161 O TYR A 75 0.198 -3.195 -7.021 1.00 0.00 O ATOM 1162 CB TYR A 75 2.177 -2.562 -4.481 1.00 0.00 C ATOM 1163 CG TYR A 75 2.247 -4.075 -4.407 1.00 0.00 C ATOM 1164 CD1 TYR A 75 1.101 -4.852 -4.532 1.00 0.00 C ATOM 1165 CD2 TYR A 75 3.458 -4.722 -4.202 1.00 0.00 C ATOM 1166 CE1 TYR A 75 1.162 -6.231 -4.459 1.00 0.00 C ATOM 1167 CE2 TYR A 75 3.527 -6.101 -4.126 1.00 0.00 C ATOM 1168 CZ TYR A 75 2.377 -6.850 -4.255 1.00 0.00 C ATOM 1169 OH TYR A 75 2.442 -8.223 -4.178 1.00 0.00 O ATOM 0 H TYR A 75 2.783 -0.246 -5.099 1.00 0.00 H new ATOM 0 HA TYR A 75 2.614 -2.536 -6.592 1.00 0.00 H new ATOM 0 HB2 TYR A 75 3.100 -2.147 -4.077 1.00 0.00 H new ATOM 0 HB3 TYR A 75 1.365 -2.216 -3.841 1.00 0.00 H new ATOM 0 HD1 TYR A 75 0.147 -4.370 -4.689 1.00 0.00 H new ATOM 0 HD2 TYR A 75 4.361 -4.139 -4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 75 0.263 -6.820 -4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 75 4.477 -6.589 -3.966 1.00 0.00 H new ATOM 0 HH TYR A 75 3.371 -8.499 -4.033 1.00 0.00 H new ATOM 1179 N ILE A 76 -0.377 -1.320 -5.902 1.00 0.00 N ATOM 1180 CA ILE A 76 -1.796 -1.406 -6.239 1.00 0.00 C ATOM 1181 C ILE A 76 -2.023 -1.239 -7.744 1.00 0.00 C ATOM 1182 O ILE A 76 -2.860 -1.930 -8.325 1.00 0.00 O ATOM 1183 CB ILE A 76 -2.627 -0.352 -5.475 1.00 0.00 C ATOM 1184 CG1 ILE A 76 -2.414 -0.503 -3.965 1.00 0.00 C ATOM 1185 CG2 ILE A 76 -4.102 -0.487 -5.828 1.00 0.00 C ATOM 1186 CD1 ILE A 76 -3.262 0.435 -3.129 1.00 0.00 C ATOM 0 H ILE A 76 -0.132 -0.515 -5.325 1.00 0.00 H new ATOM 0 HA ILE A 76 -2.129 -2.399 -5.938 1.00 0.00 H new ATOM 0 HB ILE A 76 -2.293 0.643 -5.771 1.00 0.00 H new ATOM 0 HG12 ILE A 76 -2.635 -1.531 -3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 76 -1.363 -0.328 -3.737 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -4.677 0.262 -5.283 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -4.235 -0.337 -6.899 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -4.452 -1.483 -5.555 1.00 0.00 H new ATOM 0 HD11 ILE A 76 -3.055 0.268 -2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 76 -3.025 1.467 -3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -4.317 0.245 -3.326 1.00 0.00 H new ATOM 1198 N LYS A 77 -1.271 -0.330 -8.372 1.00 0.00 N ATOM 1199 CA LYS A 77 -1.391 -0.091 -9.813 1.00 0.00 C ATOM 1200 C LYS A 77 -1.306 -1.410 -10.588 1.00 0.00 C ATOM 1201 O LYS A 77 -2.083 -1.645 -11.511 1.00 0.00 O ATOM 1202 CB LYS A 77 -0.293 0.868 -10.294 1.00 0.00 C ATOM 1203 CG LYS A 77 -0.379 1.217 -11.775 1.00 0.00 C ATOM 1204 CD LYS A 77 -1.131 2.519 -12.007 1.00 0.00 C ATOM 1205 CE LYS A 77 -2.249 2.344 -13.027 1.00 0.00 C ATOM 1206 NZ LYS A 77 -3.085 3.572 -13.161 1.00 0.00 N ATOM 0 H LYS A 77 -0.574 0.251 -7.906 1.00 0.00 H new ATOM 0 HA LYS A 77 -2.363 0.364 -10.000 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.347 1.787 -9.711 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.680 0.420 -10.093 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.626 1.300 -12.188 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -0.878 0.409 -12.310 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.549 2.872 -11.064 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -0.437 3.284 -12.354 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.818 2.092 -13.996 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -2.881 1.507 -12.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -3.833 3.408 -13.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.518 3.799 -12.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.488 4.366 -13.469 1.00 0.00 H new ATOM 1220 N ALA A 78 -0.359 -2.267 -10.191 1.00 0.00 N ATOM 1221 CA ALA A 78 -0.166 -3.567 -10.830 1.00 0.00 C ATOM 1222 C ALA A 78 -1.028 -4.652 -10.176 1.00 0.00 C ATOM 1223 O ALA A 78 -1.278 -5.689 -10.783 1.00 0.00 O ATOM 1224 CB ALA A 78 1.304 -3.965 -10.794 1.00 0.00 C ATOM 0 H ALA A 78 0.288 -2.079 -9.425 1.00 0.00 H new ATOM 0 HA ALA A 78 -0.482 -3.474 -11.869 1.00 0.00 H new ATOM 0 HB1 ALA A 78 1.430 -4.935 -11.274 1.00 0.00 H new ATOM 0 HB2 ALA A 78 1.896 -3.219 -11.324 1.00 0.00 H new ATOM 0 HB3 ALA A 78 1.639 -4.026 -9.759 1.00 0.00 H new ATOM 1230 N CYS A 79 -1.488 -4.412 -8.946 1.00 0.00 N ATOM 1231 CA CYS A 79 -2.331 -5.380 -8.246 1.00 0.00 C ATOM 1232 C CYS A 79 -3.779 -5.277 -8.728 1.00 0.00 C ATOM 1233 O CYS A 79 -4.537 -6.242 -8.647 1.00 0.00 O ATOM 1234 CB CYS A 79 -2.267 -5.157 -6.735 1.00 0.00 C ATOM 1235 SG CYS A 79 -2.908 -6.537 -5.756 1.00 0.00 S ATOM 0 H CYS A 79 -1.292 -3.561 -8.418 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.956 -6.379 -8.468 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -1.231 -4.973 -6.449 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -2.830 -4.257 -6.487 1.00 0.00 H new ATOM 0 HG CYS A 79 -2.746 -7.647 -6.413 1.00 0.00 H new ATOM 1241 N CYS A 80 -4.151 -4.101 -9.234 1.00 0.00 N ATOM 1242 CA CYS A 80 -5.499 -3.868 -9.735 1.00 0.00 C ATOM 1243 C CYS A 80 -5.596 -4.207 -11.225 1.00 0.00 C ATOM 1244 O CYS A 80 -6.635 -4.674 -11.692 1.00 0.00 O ATOM 1245 CB CYS A 80 -5.908 -2.409 -9.505 1.00 0.00 C ATOM 1246 SG CYS A 80 -7.682 -2.169 -9.252 1.00 0.00 S ATOM 0 H CYS A 80 -3.532 -3.294 -9.306 1.00 0.00 H new ATOM 0 HA CYS A 80 -6.179 -4.520 -9.187 1.00 0.00 H new ATOM 0 HB2 CYS A 80 -5.373 -2.026 -8.636 1.00 0.00 H new ATOM 0 HB3 CYS A 80 -5.591 -1.815 -10.362 1.00 0.00 H new ATOM 0 HG CYS A 80 -7.927 -0.906 -9.065 1.00 0.00 H new ATOM 1252 N GLN A 81 -4.511 -3.956 -11.965 1.00 0.00 N ATOM 1253 CA GLN A 81 -4.483 -4.228 -13.403 1.00 0.00 C ATOM 1254 C GLN A 81 -3.826 -5.575 -13.721 1.00 0.00 C ATOM 1255 O GLN A 81 -4.314 -6.316 -14.575 1.00 0.00 O ATOM 1256 CB GLN A 81 -3.759 -3.095 -14.144 1.00 0.00 C ATOM 1257 CG GLN A 81 -2.239 -3.172 -14.077 1.00 0.00 C ATOM 1258 CD GLN A 81 -1.564 -1.880 -14.506 1.00 0.00 C ATOM 1259 OE1 GLN A 81 -2.208 -0.970 -15.029 1.00 0.00 O ATOM 1260 NE2 GLN A 81 -0.256 -1.791 -14.283 1.00 0.00 N ATOM 0 H GLN A 81 -3.645 -3.567 -11.593 1.00 0.00 H new ATOM 0 HA GLN A 81 -5.516 -4.280 -13.746 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -4.066 -3.107 -15.190 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -4.081 -2.141 -13.728 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -1.937 -3.413 -13.058 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -1.893 -3.986 -14.714 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.241 -2.568 -13.847 1.00 0.00 H new ATOM 0 HE22 GLN A 81 0.250 -0.946 -14.548 1.00 0.00 H new ATOM 1269 N SER A 82 -2.717 -5.886 -13.041 1.00 0.00 N ATOM 1270 CA SER A 82 -2.006 -7.147 -13.275 1.00 0.00 C ATOM 1271 C SER A 82 -2.412 -8.230 -12.269 1.00 0.00 C ATOM 1272 O SER A 82 -2.160 -9.415 -12.500 1.00 0.00 O ATOM 1273 CB SER A 82 -0.492 -6.925 -13.216 1.00 0.00 C ATOM 1274 OG SER A 82 0.099 -7.102 -14.491 1.00 0.00 O ATOM 0 H SER A 82 -2.296 -5.288 -12.330 1.00 0.00 H new ATOM 0 HA SER A 82 -2.284 -7.494 -14.270 1.00 0.00 H new ATOM 0 HB2 SER A 82 -0.283 -5.919 -12.851 1.00 0.00 H new ATOM 0 HB3 SER A 82 -0.047 -7.621 -12.505 1.00 0.00 H new ATOM 0 HG SER A 82 0.673 -6.334 -14.695 1.00 0.00 H new ATOM 1280 N ASN A 83 -3.034 -7.820 -11.156 1.00 0.00 N ATOM 1281 CA ASN A 83 -3.470 -8.749 -10.112 1.00 0.00 C ATOM 1282 C ASN A 83 -2.269 -9.329 -9.360 1.00 0.00 C ATOM 1283 O ASN A 83 -1.985 -8.921 -8.234 1.00 0.00 O ATOM 1284 CB ASN A 83 -4.338 -9.868 -10.706 1.00 0.00 C ATOM 1285 CG ASN A 83 -5.700 -9.970 -10.038 1.00 0.00 C ATOM 1286 OD1 ASN A 83 -6.181 -9.015 -9.428 1.00 0.00 O ATOM 1287 ND2 ASN A 83 -6.333 -11.133 -10.151 1.00 0.00 N ATOM 0 H ASN A 83 -3.247 -6.842 -10.957 1.00 0.00 H new ATOM 0 HA ASN A 83 -4.077 -8.194 -9.397 1.00 0.00 H new ATOM 0 HB2 ASN A 83 -4.473 -9.690 -11.773 1.00 0.00 H new ATOM 0 HB3 ASN A 83 -3.816 -10.820 -10.605 1.00 0.00 H new ATOM 0 HD21 ASN A 83 -7.251 -11.258 -9.724 1.00 0.00 H new ATOM 0 HD22 ASN A 83 -5.901 -11.901 -10.665 1.00 0.00 H new ATOM 1294 N SER A 84 -1.565 -10.277 -9.984 1.00 0.00 N ATOM 1295 CA SER A 84 -0.399 -10.901 -9.368 1.00 0.00 C ATOM 1296 C SER A 84 0.563 -11.454 -10.427 1.00 0.00 C ATOM 1297 O SER A 84 1.172 -12.511 -10.241 1.00 0.00 O ATOM 1298 CB SER A 84 -0.858 -12.011 -8.415 1.00 0.00 C ATOM 1299 OG SER A 84 -1.202 -13.196 -9.116 1.00 0.00 O ATOM 0 H SER A 84 -1.785 -10.627 -10.916 1.00 0.00 H new ATOM 0 HA SER A 84 0.144 -10.144 -8.802 1.00 0.00 H new ATOM 0 HB2 SER A 84 -0.064 -12.228 -7.700 1.00 0.00 H new ATOM 0 HB3 SER A 84 -1.718 -11.665 -7.841 1.00 0.00 H new ATOM 0 HG SER A 84 -0.439 -13.490 -9.656 1.00 0.00 H new ATOM 1305 N LEU A 85 0.698 -10.729 -11.540 1.00 0.00 N ATOM 1306 CA LEU A 85 1.579 -11.144 -12.631 1.00 0.00 C ATOM 1307 C LEU A 85 2.997 -10.568 -12.480 1.00 0.00 C ATOM 1308 O LEU A 85 3.765 -10.542 -13.444 1.00 0.00 O ATOM 1309 CB LEU A 85 0.970 -10.721 -13.975 1.00 0.00 C ATOM 1310 CG LEU A 85 1.512 -11.446 -15.212 1.00 0.00 C ATOM 1311 CD1 LEU A 85 1.163 -12.927 -15.172 1.00 0.00 C ATOM 1312 CD2 LEU A 85 0.966 -10.801 -16.478 1.00 0.00 C ATOM 0 H LEU A 85 0.207 -9.851 -11.708 1.00 0.00 H new ATOM 0 HA LEU A 85 1.669 -12.230 -12.595 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -0.108 -10.877 -13.929 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.132 -9.651 -14.105 1.00 0.00 H new ATOM 0 HG LEU A 85 2.598 -11.358 -15.214 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.559 -13.418 -16.061 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.600 -13.380 -14.282 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.080 -13.045 -15.144 1.00 0.00 H new ATOM 0 HD21 LEU A 85 1.357 -11.324 -17.351 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -0.122 -10.861 -16.477 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.271 -9.755 -16.514 1.00 0.00 H new ATOM 1324 N LEU A 86 3.347 -10.115 -11.269 1.00 0.00 N ATOM 1325 CA LEU A 86 4.676 -9.556 -11.013 1.00 0.00 C ATOM 1326 C LEU A 86 4.893 -9.290 -9.520 1.00 0.00 C ATOM 1327 O LEU A 86 4.518 -8.233 -9.008 1.00 0.00 O ATOM 1328 CB LEU A 86 4.885 -8.261 -11.814 1.00 0.00 C ATOM 1329 CG LEU A 86 3.724 -7.261 -11.764 1.00 0.00 C ATOM 1330 CD1 LEU A 86 4.249 -5.835 -11.725 1.00 0.00 C ATOM 1331 CD2 LEU A 86 2.798 -7.454 -12.956 1.00 0.00 C ATOM 0 H LEU A 86 2.730 -10.125 -10.457 1.00 0.00 H new ATOM 0 HA LEU A 86 5.409 -10.294 -11.337 1.00 0.00 H new ATOM 0 HB2 LEU A 86 5.784 -7.767 -11.445 1.00 0.00 H new ATOM 0 HB3 LEU A 86 5.071 -8.524 -12.855 1.00 0.00 H new ATOM 0 HG LEU A 86 3.154 -7.444 -10.853 1.00 0.00 H new ATOM 0 HD11 LEU A 86 3.411 -5.139 -11.690 1.00 0.00 H new ATOM 0 HD12 LEU A 86 4.870 -5.700 -10.839 1.00 0.00 H new ATOM 0 HD13 LEU A 86 4.844 -5.642 -12.618 1.00 0.00 H new ATOM 0 HD21 LEU A 86 1.981 -6.735 -12.902 1.00 0.00 H new ATOM 0 HD22 LEU A 86 3.356 -7.300 -13.879 1.00 0.00 H new ATOM 0 HD23 LEU A 86 2.393 -8.466 -12.942 1.00 0.00 H new ATOM 1343 N ASN A 87 5.513 -10.250 -8.831 1.00 0.00 N ATOM 1344 CA ASN A 87 5.791 -10.109 -7.400 1.00 0.00 C ATOM 1345 C ASN A 87 7.125 -9.403 -7.167 1.00 0.00 C ATOM 1346 O ASN A 87 7.318 -8.770 -6.128 1.00 0.00 O ATOM 1347 CB ASN A 87 5.788 -11.474 -6.704 1.00 0.00 C ATOM 1348 CG ASN A 87 5.449 -11.365 -5.227 1.00 0.00 C ATOM 1349 OD1 ASN A 87 4.320 -11.628 -4.818 1.00 0.00 O ATOM 1350 ND2 ASN A 87 6.428 -10.970 -4.419 1.00 0.00 N ATOM 0 H ASN A 87 5.831 -11.130 -9.238 1.00 0.00 H new ATOM 0 HA ASN A 87 4.998 -9.498 -6.969 1.00 0.00 H new ATOM 0 HB2 ASN A 87 5.066 -12.128 -7.193 1.00 0.00 H new ATOM 0 HB3 ASN A 87 6.767 -11.939 -6.817 1.00 0.00 H new ATOM 0 HD21 ASN A 87 6.256 -10.875 -3.418 1.00 0.00 H new ATOM 0 HD22 ASN A 87 7.351 -10.762 -4.800 1.00 0.00 H new ATOM 1357 N MET A 88 8.037 -9.497 -8.141 1.00 0.00 N ATOM 1358 CA MET A 88 9.338 -8.840 -8.036 1.00 0.00 C ATOM 1359 C MET A 88 9.161 -7.329 -7.847 1.00 0.00 C ATOM 1360 O MET A 88 10.041 -6.657 -7.309 1.00 0.00 O ATOM 1361 CB MET A 88 10.184 -9.125 -9.284 1.00 0.00 C ATOM 1362 CG MET A 88 11.632 -8.676 -9.165 1.00 0.00 C ATOM 1363 SD MET A 88 12.467 -8.583 -10.762 1.00 0.00 S ATOM 1364 CE MET A 88 13.138 -10.238 -10.898 1.00 0.00 C ATOM 0 H MET A 88 7.896 -10.020 -9.006 1.00 0.00 H new ATOM 0 HA MET A 88 9.857 -9.240 -7.165 1.00 0.00 H new ATOM 0 HB2 MET A 88 10.162 -10.195 -9.489 1.00 0.00 H new ATOM 0 HB3 MET A 88 9.729 -8.627 -10.140 1.00 0.00 H new ATOM 0 HG2 MET A 88 11.666 -7.698 -8.684 1.00 0.00 H new ATOM 0 HG3 MET A 88 12.171 -9.368 -8.518 1.00 0.00 H new ATOM 0 HE1 MET A 88 13.683 -10.334 -11.837 1.00 0.00 H new ATOM 0 HE2 MET A 88 13.815 -10.426 -10.065 1.00 0.00 H new ATOM 0 HE3 MET A 88 12.325 -10.963 -10.875 1.00 0.00 H new ATOM 1374 N GLU A 89 8.011 -6.804 -8.289 1.00 0.00 N ATOM 1375 CA GLU A 89 7.713 -5.376 -8.164 1.00 0.00 C ATOM 1376 C GLU A 89 7.316 -4.982 -6.744 1.00 0.00 C ATOM 1377 O GLU A 89 7.040 -3.809 -6.490 1.00 0.00 O ATOM 1378 CB GLU A 89 6.620 -4.963 -9.158 1.00 0.00 C ATOM 1379 CG GLU A 89 6.508 -3.455 -9.354 1.00 0.00 C ATOM 1380 CD GLU A 89 5.080 -2.937 -9.263 1.00 0.00 C ATOM 1381 OE1 GLU A 89 4.315 -3.428 -8.402 1.00 0.00 O ATOM 1382 OE2 GLU A 89 4.729 -2.034 -10.051 1.00 0.00 O ATOM 0 H GLU A 89 7.273 -7.349 -8.736 1.00 0.00 H new ATOM 0 HA GLU A 89 8.633 -4.840 -8.400 1.00 0.00 H new ATOM 0 HB2 GLU A 89 6.821 -5.432 -10.121 1.00 0.00 H new ATOM 0 HB3 GLU A 89 5.661 -5.348 -8.811 1.00 0.00 H new ATOM 0 HG2 GLU A 89 7.117 -2.952 -8.603 1.00 0.00 H new ATOM 0 HG3 GLU A 89 6.921 -3.191 -10.328 1.00 0.00 H new ATOM 1389 N ASN A 90 7.332 -5.938 -5.810 1.00 0.00 N ATOM 1390 CA ASN A 90 7.018 -5.632 -4.422 1.00 0.00 C ATOM 1391 C ASN A 90 7.810 -4.397 -3.993 1.00 0.00 C ATOM 1392 O ASN A 90 7.330 -3.579 -3.209 1.00 0.00 O ATOM 1393 CB ASN A 90 7.371 -6.818 -3.516 1.00 0.00 C ATOM 1394 CG ASN A 90 6.402 -6.979 -2.361 1.00 0.00 C ATOM 1395 OD1 ASN A 90 5.584 -7.898 -2.347 1.00 0.00 O ATOM 1396 ND2 ASN A 90 6.488 -6.084 -1.382 1.00 0.00 N ATOM 0 H ASN A 90 7.557 -6.916 -5.992 1.00 0.00 H new ATOM 0 HA ASN A 90 5.949 -5.437 -4.331 1.00 0.00 H new ATOM 0 HB2 ASN A 90 7.379 -7.733 -4.108 1.00 0.00 H new ATOM 0 HB3 ASN A 90 8.379 -6.683 -3.124 1.00 0.00 H new ATOM 0 HD21 ASN A 90 5.861 -6.144 -0.580 1.00 0.00 H new ATOM 0 HD22 ASN A 90 7.181 -5.337 -1.433 1.00 0.00 H new ATOM 1403 N TYR A 91 9.035 -4.276 -4.541 1.00 0.00 N ATOM 1404 CA TYR A 91 9.925 -3.156 -4.254 1.00 0.00 C ATOM 1405 C TYR A 91 9.887 -2.798 -2.777 1.00 0.00 C ATOM 1406 O TYR A 91 9.905 -1.625 -2.393 1.00 0.00 O ATOM 1407 CB TYR A 91 9.565 -1.952 -5.129 1.00 0.00 C ATOM 1408 CG TYR A 91 10.717 -1.000 -5.347 1.00 0.00 C ATOM 1409 CD1 TYR A 91 11.633 -1.216 -6.367 1.00 0.00 C ATOM 1410 CD2 TYR A 91 10.893 0.110 -4.530 1.00 0.00 C ATOM 1411 CE1 TYR A 91 12.691 -0.354 -6.569 1.00 0.00 C ATOM 1412 CE2 TYR A 91 11.948 0.978 -4.726 1.00 0.00 C ATOM 1413 CZ TYR A 91 12.845 0.743 -5.747 1.00 0.00 C ATOM 1414 OH TYR A 91 13.898 1.606 -5.947 1.00 0.00 O ATOM 0 H TYR A 91 9.426 -4.956 -5.193 1.00 0.00 H new ATOM 0 HA TYR A 91 10.946 -3.454 -4.493 1.00 0.00 H new ATOM 0 HB2 TYR A 91 9.211 -2.309 -6.096 1.00 0.00 H new ATOM 0 HB3 TYR A 91 8.739 -1.411 -4.667 1.00 0.00 H new ATOM 0 HD1 TYR A 91 11.516 -2.073 -7.013 1.00 0.00 H new ATOM 0 HD2 TYR A 91 10.193 0.297 -3.729 1.00 0.00 H new ATOM 0 HE1 TYR A 91 13.395 -0.537 -7.367 1.00 0.00 H new ATOM 0 HE2 TYR A 91 12.071 1.837 -4.083 1.00 0.00 H new ATOM 0 HH TYR A 91 13.861 2.326 -5.284 1.00 0.00 H new ATOM 1424 N LEU A 92 9.829 -3.836 -1.955 1.00 0.00 N ATOM 1425 CA LEU A 92 9.786 -3.673 -0.509 1.00 0.00 C ATOM 1426 C LEU A 92 11.071 -3.018 0.000 1.00 0.00 C ATOM 1427 O LEU A 92 12.151 -3.261 -0.544 1.00 0.00 O ATOM 1428 CB LEU A 92 9.577 -5.032 0.184 1.00 0.00 C ATOM 1429 CG LEU A 92 10.515 -6.166 -0.260 1.00 0.00 C ATOM 1430 CD1 LEU A 92 11.712 -6.275 0.674 1.00 0.00 C ATOM 1431 CD2 LEU A 92 9.762 -7.490 -0.314 1.00 0.00 C ATOM 0 H LEU A 92 9.811 -4.807 -2.268 1.00 0.00 H new ATOM 0 HA LEU A 92 8.944 -3.024 -0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.693 -4.891 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 92 8.549 -5.350 0.013 1.00 0.00 H new ATOM 0 HG LEU A 92 10.882 -5.932 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 92 12.362 -7.084 0.340 1.00 0.00 H new ATOM 0 HD12 LEU A 92 12.267 -5.337 0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 92 11.366 -6.482 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 92 10.441 -8.282 -0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 92 9.366 -7.724 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 92 8.939 -7.412 -1.025 1.00 0.00 H new ATOM 1443 N VAL A 93 10.965 -2.204 1.056 1.00 0.00 N ATOM 1444 CA VAL A 93 12.146 -1.565 1.611 1.00 0.00 C ATOM 1445 C VAL A 93 12.984 -2.618 2.316 1.00 0.00 C ATOM 1446 O VAL A 93 12.521 -3.272 3.260 1.00 0.00 O ATOM 1447 CB VAL A 93 11.824 -0.401 2.591 1.00 0.00 C ATOM 1448 CG1 VAL A 93 11.422 -0.915 3.968 1.00 0.00 C ATOM 1449 CG2 VAL A 93 13.024 0.526 2.714 1.00 0.00 C ATOM 0 H VAL A 93 10.090 -1.980 1.530 1.00 0.00 H new ATOM 0 HA VAL A 93 12.692 -1.117 0.781 1.00 0.00 H new ATOM 0 HB VAL A 93 10.977 0.150 2.181 1.00 0.00 H new ATOM 0 HG11 VAL A 93 11.205 -0.071 4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 93 10.534 -1.541 3.878 1.00 0.00 H new ATOM 0 HG13 VAL A 93 12.238 -1.501 4.390 1.00 0.00 H new ATOM 0 HG21 VAL A 93 12.788 1.337 3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 93 13.879 -0.034 3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 93 13.266 0.940 1.735 1.00 0.00 H new ATOM 1459 N PRO A 94 14.221 -2.816 1.822 1.00 0.00 N ATOM 1460 CA PRO A 94 15.154 -3.809 2.358 1.00 0.00 C ATOM 1461 C PRO A 94 15.626 -3.453 3.766 1.00 0.00 C ATOM 1462 O PRO A 94 15.963 -2.301 4.045 1.00 0.00 O ATOM 1463 CB PRO A 94 16.334 -3.782 1.364 1.00 0.00 C ATOM 1464 CG PRO A 94 15.834 -3.054 0.165 1.00 0.00 C ATOM 1465 CD PRO A 94 14.802 -2.097 0.674 1.00 0.00 C ATOM 0 HA PRO A 94 14.692 -4.792 2.451 1.00 0.00 H new ATOM 0 HB2 PRO A 94 17.198 -3.278 1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 94 16.651 -4.792 1.105 1.00 0.00 H new ATOM 0 HG2 PRO A 94 16.644 -2.526 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 94 15.404 -3.744 -0.561 1.00 0.00 H new ATOM 0 HD2 PRO A 94 15.245 -1.148 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 94 14.051 -1.872 -0.084 1.00 0.00 H new