USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 616 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 21 SER OG : rot -128:sc= 0.09 USER MOD Set 1.2: A 25 ASN :FLIP amide:sc= -0.484 F(o=-5.8,f=-5) USER MOD Set 1.3: A 26 CYS SG : rot 43:sc= 0.245 USER MOD Set 1.4: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 1.5: A 71 HIS :FLIP no HD1:sc= -4.88! C(o=-5.8!,f=-5!) USER MOD Set 2.1: A 70 THR OG1 : rot 180:sc=-0.00723 USER MOD Set 2.2: A 73 SER OG : rot 180:sc=-0.00345 USER MOD Set 3.1: A 30 CYS SG : rot 132:sc= -0.0794 USER MOD Set 3.2: A 42 MET CE :methyl 162:sc= -4.21 (180deg=-6.58!) USER MOD Set 3.3: A 93 CYS SG : rot -170:sc= -3.03! USER MOD Set 4.1: A 29 TYR OH : rot 180:sc= -0.0732 USER MOD Set 4.2: A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.00313 X(o=0.0031,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 22 SER OG : rot 180:sc=-0.00195 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -53:sc= 0.646 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 45 THR OG1 : rot 170:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.786 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 MET CE :methyl -151:sc= -0.162 (180deg=-1.43!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -57:sc= 0.531 USER MOD Single : A 64 SER OG : rot 46:sc= 0.46 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 76 HIS : no HD1:sc= -0.0227 X(o=-0.023,f=-0.15) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.0978 X(o=-0.098,f=0) USER MOD Single : A 84 THR OG1 : rot -71:sc= 1.14 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS : no HD1:sc= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 94 TYR OH : rot 180:sc= -0.18 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -12.230 2.198 11.929 1.00 0.00 N ATOM 177 CA PHE A 14 -12.044 3.515 11.329 1.00 0.00 C ATOM 178 C PHE A 14 -11.991 4.599 12.400 1.00 0.00 C ATOM 179 O PHE A 14 -11.162 5.506 12.340 1.00 0.00 O ATOM 180 CB PHE A 14 -13.174 3.813 10.342 1.00 0.00 C ATOM 181 CG PHE A 14 -13.153 5.217 9.812 1.00 0.00 C ATOM 182 CD1 PHE A 14 -13.729 6.252 10.531 1.00 0.00 C ATOM 183 CD2 PHE A 14 -12.557 5.505 8.594 1.00 0.00 C ATOM 184 CE1 PHE A 14 -13.710 7.547 10.048 1.00 0.00 C ATOM 185 CE2 PHE A 14 -12.535 6.797 8.105 1.00 0.00 C ATOM 186 CZ PHE A 14 -13.113 7.820 8.832 1.00 0.00 C ATOM 0 HA PHE A 14 -11.094 3.511 10.794 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -13.108 3.117 9.506 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -14.131 3.633 10.832 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -14.199 6.044 11.481 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.104 4.710 8.020 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.161 8.344 10.620 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.066 7.007 7.155 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.098 8.830 8.451 1.00 0.00 H new ATOM 196 N GLU A 15 -12.883 4.497 13.382 1.00 0.00 N ATOM 197 CA GLU A 15 -12.938 5.469 14.467 1.00 0.00 C ATOM 198 C GLU A 15 -11.596 5.557 15.187 1.00 0.00 C ATOM 199 O GLU A 15 -11.197 6.627 15.649 1.00 0.00 O ATOM 200 CB GLU A 15 -14.039 5.095 15.461 1.00 0.00 C ATOM 201 CG GLU A 15 -15.413 5.614 15.071 1.00 0.00 C ATOM 202 CD GLU A 15 -16.451 5.388 16.154 1.00 0.00 C ATOM 203 OE1 GLU A 15 -16.402 4.326 16.809 1.00 0.00 O ATOM 204 OE2 GLU A 15 -17.312 6.272 16.346 1.00 0.00 O ATOM 0 H GLU A 15 -13.576 3.752 13.448 1.00 0.00 H new ATOM 0 HA GLU A 15 -13.164 6.444 14.036 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.082 4.010 15.551 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.778 5.486 16.444 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.346 6.680 14.854 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -15.737 5.121 14.154 1.00 0.00 H new ATOM 211 N ASP A 16 -10.906 4.426 15.280 1.00 0.00 N ATOM 212 CA ASP A 16 -9.608 4.375 15.944 1.00 0.00 C ATOM 213 C ASP A 16 -8.496 4.820 14.998 1.00 0.00 C ATOM 214 O ASP A 16 -7.498 5.401 15.426 1.00 0.00 O ATOM 215 CB ASP A 16 -9.327 2.961 16.452 1.00 0.00 C ATOM 216 CG ASP A 16 -8.882 2.943 17.900 1.00 0.00 C ATOM 217 OD1 ASP A 16 -9.595 3.523 18.748 1.00 0.00 O ATOM 218 OD2 ASP A 16 -7.821 2.350 18.188 1.00 0.00 O ATOM 0 H ASP A 16 -11.223 3.532 14.904 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.634 5.059 16.792 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.226 2.354 16.344 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.556 2.502 15.833 1.00 0.00 H new ATOM 223 N VAL A 17 -8.675 4.543 13.711 1.00 0.00 N ATOM 224 CA VAL A 17 -7.687 4.913 12.704 1.00 0.00 C ATOM 225 C VAL A 17 -7.652 6.424 12.499 1.00 0.00 C ATOM 226 O VAL A 17 -6.610 6.993 12.176 1.00 0.00 O ATOM 227 CB VAL A 17 -7.976 4.230 11.355 1.00 0.00 C ATOM 228 CG1 VAL A 17 -7.041 4.757 10.278 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.855 2.719 11.487 1.00 0.00 C ATOM 0 H VAL A 17 -9.495 4.063 13.340 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.718 4.576 13.072 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.999 4.465 11.060 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -7.260 4.262 9.332 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.183 5.832 10.167 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.008 4.555 10.562 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.062 2.252 10.524 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.845 2.461 11.805 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.571 2.360 12.226 1.00 0.00 H new ATOM 239 N VAL A 18 -8.799 7.068 12.691 1.00 0.00 N ATOM 240 CA VAL A 18 -8.900 8.513 12.529 1.00 0.00 C ATOM 241 C VAL A 18 -8.475 9.241 13.800 1.00 0.00 C ATOM 242 O VAL A 18 -8.997 10.307 14.121 1.00 0.00 O ATOM 243 CB VAL A 18 -10.334 8.938 12.162 1.00 0.00 C ATOM 244 CG1 VAL A 18 -10.736 8.357 10.815 1.00 0.00 C ATOM 245 CG2 VAL A 18 -11.310 8.512 13.249 1.00 0.00 C ATOM 0 H VAL A 18 -9.671 6.612 12.959 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.228 8.787 11.716 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.364 10.025 12.084 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.752 8.668 10.573 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.053 8.717 10.045 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.691 7.269 10.860 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.319 8.820 12.974 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.280 7.428 13.361 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.032 8.982 14.192 1.00 0.00 H new ATOM 255 N ASN A 19 -7.525 8.655 14.520 1.00 0.00 N ATOM 256 CA ASN A 19 -7.030 9.246 15.758 1.00 0.00 C ATOM 257 C ASN A 19 -5.544 8.951 15.946 1.00 0.00 C ATOM 258 O ASN A 19 -4.792 9.794 16.433 1.00 0.00 O ATOM 259 CB ASN A 19 -7.821 8.714 16.955 1.00 0.00 C ATOM 260 CG ASN A 19 -8.847 9.712 17.457 1.00 0.00 C ATOM 261 OD1 ASN A 19 -8.497 10.739 18.039 1.00 0.00 O ATOM 262 ND2 ASN A 19 -10.122 9.413 17.235 1.00 0.00 N ATOM 0 H ASN A 19 -7.082 7.771 14.268 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.164 10.326 15.693 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.325 7.789 16.673 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.132 8.468 17.763 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.857 10.046 17.551 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.366 8.550 16.748 1.00 0.00 H new ATOM 269 N GLN A 20 -5.130 7.750 15.554 1.00 0.00 N ATOM 270 CA GLN A 20 -3.736 7.345 15.680 1.00 0.00 C ATOM 271 C GLN A 20 -2.802 8.527 15.443 1.00 0.00 C ATOM 272 O GLN A 20 -1.812 8.701 16.153 1.00 0.00 O ATOM 273 CB GLN A 20 -3.418 6.222 14.691 1.00 0.00 C ATOM 274 CG GLN A 20 -4.184 4.937 14.963 1.00 0.00 C ATOM 275 CD GLN A 20 -3.274 3.786 15.343 1.00 0.00 C ATOM 276 OE1 GLN A 20 -2.407 3.923 16.206 1.00 0.00 O ATOM 277 NE2 GLN A 20 -3.468 2.640 14.699 1.00 0.00 N ATOM 0 H GLN A 20 -5.740 7.041 15.147 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.580 6.980 16.695 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.645 6.564 13.681 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.349 6.012 14.724 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.901 5.109 15.766 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.757 4.665 14.076 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.198 2.570 13.990 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.886 1.830 14.913 1.00 0.00 H new ATOM 286 N SER A 21 -3.123 9.336 14.438 1.00 0.00 N ATOM 287 CA SER A 21 -2.311 10.500 14.104 1.00 0.00 C ATOM 288 C SER A 21 -3.173 11.754 14.000 1.00 0.00 C ATOM 289 O SER A 21 -4.348 11.683 13.639 1.00 0.00 O ATOM 290 CB SER A 21 -1.566 10.268 12.787 1.00 0.00 C ATOM 291 OG SER A 21 -2.339 10.702 11.681 1.00 0.00 O ATOM 0 H SER A 21 -3.940 9.206 13.841 1.00 0.00 H new ATOM 0 HA SER A 21 -1.585 10.646 14.904 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.616 10.803 12.803 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.333 9.209 12.679 1.00 0.00 H new ATOM 0 HG SER A 21 -2.396 9.982 11.019 1.00 0.00 H new ATOM 297 N SER A 22 -2.581 12.900 14.317 1.00 0.00 N ATOM 298 CA SER A 22 -3.295 14.170 14.264 1.00 0.00 C ATOM 299 C SER A 22 -4.160 14.254 13.010 1.00 0.00 C ATOM 300 O SER A 22 -3.847 13.677 11.968 1.00 0.00 O ATOM 301 CB SER A 22 -2.306 15.337 14.295 1.00 0.00 C ATOM 302 OG SER A 22 -2.457 16.103 15.476 1.00 0.00 O ATOM 0 H SER A 22 -1.608 12.976 14.614 1.00 0.00 H new ATOM 0 HA SER A 22 -3.944 14.231 15.137 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.287 14.955 14.233 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.462 15.973 13.423 1.00 0.00 H new ATOM 0 HG SER A 22 -1.812 16.841 15.472 1.00 0.00 H new ATOM 308 N PRO A 23 -5.277 14.990 13.110 1.00 0.00 N ATOM 309 CA PRO A 23 -6.211 15.168 11.995 1.00 0.00 C ATOM 310 C PRO A 23 -5.626 16.030 10.881 1.00 0.00 C ATOM 311 O PRO A 23 -6.092 15.991 9.742 1.00 0.00 O ATOM 312 CB PRO A 23 -7.407 15.871 12.643 1.00 0.00 C ATOM 313 CG PRO A 23 -6.839 16.573 13.827 1.00 0.00 C ATOM 314 CD PRO A 23 -5.714 15.706 14.322 1.00 0.00 C ATOM 0 HA PRO A 23 -6.463 14.220 11.519 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.874 16.574 11.953 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.174 15.155 12.938 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.477 17.565 13.556 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.596 16.710 14.600 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.907 16.300 14.751 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.049 15.017 15.097 1.00 0.00 H new ATOM 322 N LYS A 24 -4.602 16.808 11.216 1.00 0.00 N ATOM 323 CA LYS A 24 -3.952 17.678 10.245 1.00 0.00 C ATOM 324 C LYS A 24 -3.028 16.879 9.331 1.00 0.00 C ATOM 325 O LYS A 24 -3.109 16.982 8.108 1.00 0.00 O ATOM 326 CB LYS A 24 -3.157 18.772 10.961 1.00 0.00 C ATOM 327 CG LYS A 24 -4.029 19.849 11.584 1.00 0.00 C ATOM 328 CD LYS A 24 -3.389 20.430 12.834 1.00 0.00 C ATOM 329 CE LYS A 24 -2.322 21.456 12.488 1.00 0.00 C ATOM 330 NZ LYS A 24 -1.926 22.266 13.674 1.00 0.00 N ATOM 0 H LYS A 24 -4.205 16.853 12.154 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.727 18.141 9.634 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.546 18.315 11.740 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.473 19.236 10.251 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.201 20.644 10.859 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.004 19.430 11.834 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.155 20.895 13.454 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.946 19.628 13.424 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.446 20.947 12.087 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.694 22.117 11.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.197 22.954 13.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.757 22.772 14.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.547 21.639 14.412 1.00 0.00 H new ATOM 344 N ASN A 25 -2.151 16.083 9.935 1.00 0.00 N ATOM 345 CA ASN A 25 -1.212 15.265 9.175 1.00 0.00 C ATOM 346 C ASN A 25 -1.873 13.972 8.705 1.00 0.00 C ATOM 347 O ASN A 25 -2.168 13.086 9.508 1.00 0.00 O ATOM 348 CB ASN A 25 0.019 14.942 10.024 1.00 0.00 C ATOM 349 CG ASN A 25 0.685 13.646 9.607 1.00 0.00 C ATOM 350 OD1 ASN A 25 0.250 12.540 10.199 1.00 0.00 O flip ATOM 351 ND2 ASN A 25 1.581 13.638 8.761 1.00 0.00 N flip ATOM 0 H ASN A 25 -2.071 15.987 10.947 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.901 15.833 8.298 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.737 15.758 9.944 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.273 14.876 11.072 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.884 14.512 8.331 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.019 12.758 8.490 1.00 0.00 H new ATOM 358 N CYS A 26 -2.101 13.871 7.400 1.00 0.00 N ATOM 359 CA CYS A 26 -2.727 12.687 6.823 1.00 0.00 C ATOM 360 C CYS A 26 -1.788 12.004 5.834 1.00 0.00 C ATOM 361 O CYS A 26 -1.620 12.460 4.703 1.00 0.00 O ATOM 362 CB CYS A 26 -4.035 13.063 6.127 1.00 0.00 C ATOM 363 SG CYS A 26 -4.952 14.390 6.945 1.00 0.00 S ATOM 0 H CYS A 26 -1.862 14.595 6.722 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.943 11.990 7.632 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.815 13.365 5.103 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.670 12.179 6.069 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.129 15.331 7.302 1.00 0.00 H new ATOM 369 N THR A 27 -1.177 10.905 6.268 1.00 0.00 N ATOM 370 CA THR A 27 -0.253 10.160 5.423 1.00 0.00 C ATOM 371 C THR A 27 -0.593 8.674 5.413 1.00 0.00 C ATOM 372 O THR A 27 -1.152 8.148 6.376 1.00 0.00 O ATOM 373 CB THR A 27 1.203 10.338 5.890 1.00 0.00 C ATOM 374 OG1 THR A 27 1.438 11.704 6.253 1.00 0.00 O ATOM 375 CG2 THR A 27 2.177 9.925 4.796 1.00 0.00 C ATOM 0 H THR A 27 -1.306 10.512 7.200 1.00 0.00 H new ATOM 0 HA THR A 27 -0.355 10.560 4.414 1.00 0.00 H new ATOM 0 HB THR A 27 1.363 9.699 6.758 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.366 11.808 6.551 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.199 10.060 5.149 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.016 8.877 4.542 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.014 10.542 3.912 1.00 0.00 H new ATOM 383 N VAL A 28 -0.253 8.000 4.318 1.00 0.00 N ATOM 384 CA VAL A 28 -0.521 6.574 4.184 1.00 0.00 C ATOM 385 C VAL A 28 0.730 5.818 3.752 1.00 0.00 C ATOM 386 O VAL A 28 1.167 5.923 2.606 1.00 0.00 O ATOM 387 CB VAL A 28 -1.646 6.307 3.166 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.718 4.826 2.826 1.00 0.00 C ATOM 389 CG2 VAL A 28 -2.979 6.804 3.705 1.00 0.00 C ATOM 0 H VAL A 28 0.209 8.420 3.511 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.837 6.218 5.165 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.422 6.855 2.250 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.518 4.657 2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.769 4.505 2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.918 4.254 3.732 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.763 6.608 2.974 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.212 6.285 4.635 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.918 7.876 3.893 1.00 0.00 H new ATOM 399 N TYR A 29 1.303 5.056 4.677 1.00 0.00 N ATOM 400 CA TYR A 29 2.507 4.283 4.393 1.00 0.00 C ATOM 401 C TYR A 29 2.153 2.896 3.869 1.00 0.00 C ATOM 402 O TYR A 29 1.716 2.027 4.626 1.00 0.00 O ATOM 403 CB TYR A 29 3.370 4.162 5.650 1.00 0.00 C ATOM 404 CG TYR A 29 4.417 3.074 5.564 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.115 1.764 5.911 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.707 3.358 5.132 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.069 0.768 5.834 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.666 2.369 5.051 1.00 0.00 C ATOM 409 CZ TYR A 29 6.343 1.074 5.403 1.00 0.00 C ATOM 410 OH TYR A 29 7.295 0.084 5.324 1.00 0.00 O ATOM 0 H TYR A 29 0.953 4.957 5.630 1.00 0.00 H new ATOM 0 HA TYR A 29 3.072 4.808 3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.864 5.116 5.835 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.724 3.966 6.506 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.118 1.520 6.247 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.963 4.370 4.855 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.819 -0.246 6.110 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.664 2.607 4.714 1.00 0.00 H new ATOM 0 HH TYR A 29 8.138 0.466 5.002 1.00 0.00 H new ATOM 420 N CYS A 30 2.344 2.693 2.571 1.00 0.00 N ATOM 421 CA CYS A 30 2.044 1.411 1.944 1.00 0.00 C ATOM 422 C CYS A 30 3.321 0.614 1.699 1.00 0.00 C ATOM 423 O CYS A 30 4.152 0.990 0.873 1.00 0.00 O ATOM 424 CB CYS A 30 1.302 1.625 0.625 1.00 0.00 C ATOM 425 SG CYS A 30 0.164 0.288 0.191 1.00 0.00 S ATOM 0 H CYS A 30 2.706 3.400 1.931 1.00 0.00 H new ATOM 0 HA CYS A 30 1.407 0.844 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.743 2.559 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.033 1.740 -0.176 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.987 0.790 -0.146 1.00 0.00 H new ATOM 431 N GLY A 31 3.472 -0.491 2.425 1.00 0.00 N ATOM 432 CA GLY A 31 4.651 -1.323 2.272 1.00 0.00 C ATOM 433 C GLY A 31 4.306 -2.778 2.028 1.00 0.00 C ATOM 434 O GLY A 31 3.552 -3.382 2.791 1.00 0.00 O ATOM 0 H GLY A 31 2.799 -0.824 3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.249 -0.950 1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.266 -1.244 3.168 1.00 0.00 H new ATOM 438 N GLY A 32 4.859 -3.344 0.959 1.00 0.00 N ATOM 439 CA GLY A 32 4.591 -4.734 0.634 1.00 0.00 C ATOM 440 C GLY A 32 5.115 -5.119 -0.735 1.00 0.00 C ATOM 441 O GLY A 32 5.794 -6.136 -0.884 1.00 0.00 O ATOM 0 H GLY A 32 5.487 -2.866 0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.047 -5.375 1.388 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.516 -4.912 0.672 1.00 0.00 H new ATOM 445 N ILE A 33 4.798 -4.308 -1.738 1.00 0.00 N ATOM 446 CA ILE A 33 5.241 -4.570 -3.102 1.00 0.00 C ATOM 447 C ILE A 33 6.760 -4.484 -3.213 1.00 0.00 C ATOM 448 O ILE A 33 7.405 -3.743 -2.472 1.00 0.00 O ATOM 449 CB ILE A 33 4.608 -3.583 -4.100 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.105 -3.459 -3.844 1.00 0.00 C ATOM 451 CG2 ILE A 33 4.873 -4.032 -5.529 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.625 -2.029 -3.740 1.00 0.00 C ATOM 0 H ILE A 33 4.236 -3.464 -1.632 1.00 0.00 H new ATOM 0 HA ILE A 33 4.917 -5.581 -3.349 1.00 0.00 H new ATOM 0 HB ILE A 33 5.063 -2.603 -3.958 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.565 -3.957 -4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.857 -3.985 -2.922 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.419 -3.324 -6.223 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.948 -4.073 -5.704 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.442 -5.021 -5.686 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.550 -2.018 -3.558 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.137 -1.532 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.841 -1.504 -4.671 1.00 0.00 H new ATOM 464 N ALA A 34 7.324 -5.246 -4.144 1.00 0.00 N ATOM 465 CA ALA A 34 8.766 -5.252 -4.356 1.00 0.00 C ATOM 466 C ALA A 34 9.104 -5.362 -5.838 1.00 0.00 C ATOM 467 O ALA A 34 10.027 -4.710 -6.325 1.00 0.00 O ATOM 468 CB ALA A 34 9.408 -6.394 -3.580 1.00 0.00 C ATOM 0 H ALA A 34 6.804 -5.867 -4.764 1.00 0.00 H new ATOM 0 HA ALA A 34 9.166 -4.307 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.485 -6.387 -3.747 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.205 -6.270 -2.516 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.994 -7.343 -3.920 1.00 0.00 H new ATOM 474 N SER A 35 8.350 -6.192 -6.553 1.00 0.00 N ATOM 475 CA SER A 35 8.573 -6.391 -7.980 1.00 0.00 C ATOM 476 C SER A 35 7.403 -5.846 -8.793 1.00 0.00 C ATOM 477 O SER A 35 7.163 -6.274 -9.921 1.00 0.00 O ATOM 478 CB SER A 35 8.772 -7.877 -8.284 1.00 0.00 C ATOM 479 OG SER A 35 9.177 -8.072 -9.628 1.00 0.00 O ATOM 0 H SER A 35 7.579 -6.737 -6.167 1.00 0.00 H new ATOM 0 HA SER A 35 9.474 -5.846 -8.262 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.522 -8.292 -7.611 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.844 -8.417 -8.098 1.00 0.00 H new ATOM 0 HG SER A 35 8.546 -7.622 -10.228 1.00 0.00 H new ATOM 485 N GLY A 36 6.677 -4.895 -8.211 1.00 0.00 N ATOM 486 CA GLY A 36 5.541 -4.306 -8.895 1.00 0.00 C ATOM 487 C GLY A 36 5.149 -2.962 -8.314 1.00 0.00 C ATOM 488 O GLY A 36 3.966 -2.624 -8.255 1.00 0.00 O ATOM 0 H GLY A 36 6.856 -4.523 -7.278 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.779 -4.186 -9.952 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.692 -4.986 -8.835 1.00 0.00 H new ATOM 492 N LEU A 37 6.143 -2.193 -7.884 1.00 0.00 N ATOM 493 CA LEU A 37 5.896 -0.877 -7.304 1.00 0.00 C ATOM 494 C LEU A 37 6.025 0.216 -8.360 1.00 0.00 C ATOM 495 O LEU A 37 7.114 0.472 -8.875 1.00 0.00 O ATOM 496 CB LEU A 37 6.873 -0.612 -6.157 1.00 0.00 C ATOM 497 CG LEU A 37 6.300 0.125 -4.945 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.396 0.888 -4.218 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.185 1.068 -5.372 1.00 0.00 C ATOM 0 H LEU A 37 7.127 -2.458 -7.926 1.00 0.00 H new ATOM 0 HA LEU A 37 4.878 -0.863 -6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.274 -1.568 -5.820 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.711 -0.034 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 37 5.882 -0.612 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.970 1.406 -3.359 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.161 0.190 -3.878 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.843 1.616 -4.895 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.789 1.584 -4.497 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.578 1.800 -6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.388 0.497 -5.848 1.00 0.00 H new ATOM 511 N THR A 38 4.907 0.862 -8.676 1.00 0.00 N ATOM 512 CA THR A 38 4.895 1.929 -9.669 1.00 0.00 C ATOM 513 C THR A 38 3.882 3.008 -9.305 1.00 0.00 C ATOM 514 O THR A 38 2.762 2.707 -8.890 1.00 0.00 O ATOM 515 CB THR A 38 4.567 1.386 -11.073 1.00 0.00 C ATOM 516 OG1 THR A 38 3.404 0.552 -11.017 1.00 0.00 O ATOM 517 CG2 THR A 38 5.739 0.595 -11.635 1.00 0.00 C ATOM 0 H THR A 38 3.998 0.665 -8.258 1.00 0.00 H new ATOM 0 HA THR A 38 5.895 2.362 -9.679 1.00 0.00 H new ATOM 0 HB THR A 38 4.373 2.234 -11.730 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.201 0.212 -11.914 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.484 0.222 -12.627 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.614 1.241 -11.705 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.960 -0.245 -10.977 1.00 0.00 H new ATOM 525 N ASP A 39 4.281 4.265 -9.462 1.00 0.00 N ATOM 526 CA ASP A 39 3.407 5.390 -9.150 1.00 0.00 C ATOM 527 C ASP A 39 1.994 5.139 -9.666 1.00 0.00 C ATOM 528 O ASP A 39 1.020 5.637 -9.102 1.00 0.00 O ATOM 529 CB ASP A 39 3.963 6.679 -9.758 1.00 0.00 C ATOM 530 CG ASP A 39 3.041 7.863 -9.546 1.00 0.00 C ATOM 531 OD1 ASP A 39 1.956 7.886 -10.163 1.00 0.00 O ATOM 532 OD2 ASP A 39 3.404 8.768 -8.765 1.00 0.00 O ATOM 0 H ASP A 39 5.205 4.531 -9.804 1.00 0.00 H new ATOM 0 HA ASP A 39 3.366 5.497 -8.066 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.936 6.896 -9.316 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.123 6.534 -10.826 1.00 0.00 H new ATOM 537 N GLN A 40 1.891 4.363 -10.740 1.00 0.00 N ATOM 538 CA GLN A 40 0.597 4.047 -11.332 1.00 0.00 C ATOM 539 C GLN A 40 -0.185 3.080 -10.449 1.00 0.00 C ATOM 540 O GLN A 40 -1.392 3.236 -10.256 1.00 0.00 O ATOM 541 CB GLN A 40 0.782 3.446 -12.726 1.00 0.00 C ATOM 542 CG GLN A 40 -0.509 3.346 -13.523 1.00 0.00 C ATOM 543 CD GLN A 40 -0.579 4.360 -14.649 1.00 0.00 C ATOM 544 OE1 GLN A 40 -0.966 5.510 -14.442 1.00 0.00 O ATOM 545 NE2 GLN A 40 -0.203 3.936 -15.850 1.00 0.00 N ATOM 0 H GLN A 40 2.688 3.942 -11.218 1.00 0.00 H new ATOM 0 HA GLN A 40 0.030 4.974 -11.416 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.496 4.053 -13.282 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.217 2.451 -12.629 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.599 2.342 -13.937 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.357 3.492 -12.854 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.111 2.974 -15.976 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.228 4.573 -16.647 1.00 0.00 H new ATOM 554 N LEU A 41 0.509 2.082 -9.913 1.00 0.00 N ATOM 555 CA LEU A 41 -0.120 1.089 -9.050 1.00 0.00 C ATOM 556 C LEU A 41 -0.761 1.752 -7.835 1.00 0.00 C ATOM 557 O LEU A 41 -1.972 1.670 -7.638 1.00 0.00 O ATOM 558 CB LEU A 41 0.911 0.053 -8.597 1.00 0.00 C ATOM 559 CG LEU A 41 0.351 -1.199 -7.920 1.00 0.00 C ATOM 560 CD1 LEU A 41 1.480 -2.120 -7.485 1.00 0.00 C ATOM 561 CD2 LEU A 41 -0.520 -0.819 -6.732 1.00 0.00 C ATOM 0 H LEU A 41 1.508 1.939 -10.061 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.902 0.588 -9.622 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.491 -0.257 -9.466 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.603 0.536 -7.907 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.268 -1.733 -8.641 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.063 -3.005 -7.005 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.062 -2.420 -8.357 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.126 -1.596 -6.781 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.910 -1.722 -6.263 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.075 -0.262 -6.008 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.350 -0.200 -7.073 1.00 0.00 H new ATOM 573 N MET A 42 0.062 2.409 -7.023 1.00 0.00 N ATOM 574 CA MET A 42 -0.426 3.089 -5.829 1.00 0.00 C ATOM 575 C MET A 42 -1.510 4.100 -6.184 1.00 0.00 C ATOM 576 O MET A 42 -2.496 4.247 -5.461 1.00 0.00 O ATOM 577 CB MET A 42 0.727 3.791 -5.109 1.00 0.00 C ATOM 578 CG MET A 42 1.795 2.837 -4.597 1.00 0.00 C ATOM 579 SD MET A 42 1.310 2.007 -3.073 1.00 0.00 S ATOM 580 CE MET A 42 0.671 0.462 -3.717 1.00 0.00 C ATOM 0 H MET A 42 1.068 2.485 -7.170 1.00 0.00 H new ATOM 0 HA MET A 42 -0.857 2.340 -5.165 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.187 4.507 -5.790 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.328 4.360 -4.270 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.006 2.090 -5.362 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.719 3.389 -4.427 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.630 -0.277 -2.916 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.331 0.621 -4.116 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.325 0.101 -4.511 1.00 0.00 H new ATOM 590 N ARG A 43 -1.322 4.797 -7.300 1.00 0.00 N ATOM 591 CA ARG A 43 -2.284 5.796 -7.749 1.00 0.00 C ATOM 592 C ARG A 43 -3.631 5.152 -8.061 1.00 0.00 C ATOM 593 O ARG A 43 -4.678 5.658 -7.660 1.00 0.00 O ATOM 594 CB ARG A 43 -1.755 6.523 -8.987 1.00 0.00 C ATOM 595 CG ARG A 43 -2.706 7.580 -9.525 1.00 0.00 C ATOM 596 CD ARG A 43 -2.633 7.676 -11.040 1.00 0.00 C ATOM 597 NE ARG A 43 -3.363 8.834 -11.552 1.00 0.00 N ATOM 598 CZ ARG A 43 -3.507 9.099 -12.845 1.00 0.00 C ATOM 599 NH1 ARG A 43 -2.975 8.293 -13.754 1.00 0.00 N ATOM 600 NH2 ARG A 43 -4.183 10.172 -13.232 1.00 0.00 N ATOM 0 H ARG A 43 -0.512 4.688 -7.910 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.424 6.517 -6.944 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.803 6.994 -8.742 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.557 5.792 -9.771 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.726 7.341 -9.223 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.462 8.547 -9.086 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.590 7.740 -11.349 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.041 6.766 -11.481 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.785 9.474 -10.879 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.454 7.467 -13.460 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.087 8.499 -14.747 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.593 10.795 -12.536 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.293 10.375 -14.226 1.00 0.00 H new ATOM 614 N GLN A 44 -3.596 4.034 -8.779 1.00 0.00 N ATOM 615 CA GLN A 44 -4.814 3.322 -9.145 1.00 0.00 C ATOM 616 C GLN A 44 -5.462 2.686 -7.920 1.00 0.00 C ATOM 617 O GLN A 44 -6.682 2.720 -7.761 1.00 0.00 O ATOM 618 CB GLN A 44 -4.508 2.248 -10.190 1.00 0.00 C ATOM 619 CG GLN A 44 -5.576 2.121 -11.264 1.00 0.00 C ATOM 620 CD GLN A 44 -5.032 1.572 -12.568 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.174 2.186 -13.203 1.00 0.00 O ATOM 622 NE2 GLN A 44 -5.529 0.410 -12.975 1.00 0.00 N ATOM 0 H GLN A 44 -2.737 3.602 -9.119 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.512 4.043 -9.569 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.553 2.476 -10.664 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.393 1.287 -9.688 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.372 1.469 -10.904 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.022 3.099 -11.444 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.239 -0.064 -12.417 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.201 -0.008 -13.845 1.00 0.00 H new ATOM 631 N THR A 45 -4.636 2.105 -7.054 1.00 0.00 N ATOM 632 CA THR A 45 -5.129 1.460 -5.844 1.00 0.00 C ATOM 633 C THR A 45 -5.780 2.471 -4.908 1.00 0.00 C ATOM 634 O THR A 45 -6.862 2.228 -4.372 1.00 0.00 O ATOM 635 CB THR A 45 -3.995 0.737 -5.091 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.683 -0.497 -5.745 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.391 0.467 -3.648 1.00 0.00 C ATOM 0 H THR A 45 -3.623 2.068 -7.169 1.00 0.00 H new ATOM 0 HA THR A 45 -5.873 0.727 -6.157 1.00 0.00 H new ATOM 0 HB THR A 45 -3.116 1.382 -5.095 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.862 -0.872 -5.362 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.575 -0.044 -3.136 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.600 1.411 -3.145 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.282 -0.160 -3.627 1.00 0.00 H new ATOM 645 N PHE A 46 -5.117 3.606 -4.716 1.00 0.00 N ATOM 646 CA PHE A 46 -5.632 4.655 -3.844 1.00 0.00 C ATOM 647 C PHE A 46 -6.540 5.608 -4.617 1.00 0.00 C ATOM 648 O PHE A 46 -7.311 6.364 -4.026 1.00 0.00 O ATOM 649 CB PHE A 46 -4.478 5.435 -3.211 1.00 0.00 C ATOM 650 CG PHE A 46 -3.711 4.646 -2.188 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.316 4.245 -1.008 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.386 4.306 -2.407 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.613 3.518 -0.065 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.679 3.579 -1.468 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.293 3.186 -0.295 1.00 0.00 C ATOM 0 H PHE A 46 -4.221 3.823 -5.153 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.217 4.182 -3.056 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.795 5.758 -3.996 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -4.873 6.336 -2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.348 4.503 -0.823 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.900 4.612 -3.322 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.096 3.210 0.851 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.647 3.318 -1.651 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.741 2.620 0.441 1.00 0.00 H new ATOM 665 N SER A 47 -6.442 5.565 -5.942 1.00 0.00 N ATOM 666 CA SER A 47 -7.250 6.427 -6.796 1.00 0.00 C ATOM 667 C SER A 47 -8.676 6.539 -6.262 1.00 0.00 C ATOM 668 O SER A 47 -9.155 7.621 -5.923 1.00 0.00 O ATOM 669 CB SER A 47 -7.270 5.887 -8.228 1.00 0.00 C ATOM 670 OG SER A 47 -8.574 5.951 -8.778 1.00 0.00 O ATOM 0 H SER A 47 -5.811 4.943 -6.447 1.00 0.00 H new ATOM 0 HA SER A 47 -6.802 7.421 -6.796 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.582 6.463 -8.847 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.919 4.855 -8.236 1.00 0.00 H new ATOM 0 HG SER A 47 -8.560 5.602 -9.694 1.00 0.00 H new ATOM 676 N PRO A 48 -9.369 5.393 -6.186 1.00 0.00 N ATOM 677 CA PRO A 48 -10.748 5.335 -5.694 1.00 0.00 C ATOM 678 C PRO A 48 -10.842 5.606 -4.197 1.00 0.00 C ATOM 679 O PRO A 48 -11.655 6.416 -3.751 1.00 0.00 O ATOM 680 CB PRO A 48 -11.176 3.898 -6.006 1.00 0.00 C ATOM 681 CG PRO A 48 -9.904 3.125 -6.042 1.00 0.00 C ATOM 682 CD PRO A 48 -8.860 4.067 -6.574 1.00 0.00 C ATOM 0 HA PRO A 48 -11.379 6.093 -6.159 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.853 3.512 -5.244 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.702 3.839 -6.959 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.636 2.768 -5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -9.999 2.247 -6.681 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.881 3.869 -6.138 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.752 3.978 -7.655 1.00 0.00 H new ATOM 690 N PHE A 49 -10.005 4.922 -3.423 1.00 0.00 N ATOM 691 CA PHE A 49 -9.994 5.089 -1.974 1.00 0.00 C ATOM 692 C PHE A 49 -10.125 6.561 -1.595 1.00 0.00 C ATOM 693 O PHE A 49 -10.567 6.893 -0.496 1.00 0.00 O ATOM 694 CB PHE A 49 -8.706 4.512 -1.383 1.00 0.00 C ATOM 695 CG PHE A 49 -8.820 3.065 -0.994 1.00 0.00 C ATOM 696 CD1 PHE A 49 -9.840 2.638 -0.159 1.00 0.00 C ATOM 697 CD2 PHE A 49 -7.910 2.134 -1.464 1.00 0.00 C ATOM 698 CE1 PHE A 49 -9.947 1.308 0.201 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.012 0.802 -1.108 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.032 0.389 -0.274 1.00 0.00 C ATOM 0 H PHE A 49 -9.326 4.247 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.848 4.549 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.901 4.622 -2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.425 5.095 -0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.559 3.352 0.214 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.111 2.452 -2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.746 0.987 0.853 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.295 0.086 -1.482 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.114 -0.651 0.006 1.00 0.00 H new ATOM 710 N GLY A 50 -9.737 7.440 -2.515 1.00 0.00 N ATOM 711 CA GLY A 50 -9.819 8.866 -2.258 1.00 0.00 C ATOM 712 C GLY A 50 -8.853 9.665 -3.112 1.00 0.00 C ATOM 713 O GLY A 50 -8.053 9.094 -3.853 1.00 0.00 O ATOM 0 H GLY A 50 -9.368 7.190 -3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.836 9.209 -2.448 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.610 9.055 -1.205 1.00 0.00 H new ATOM 717 N GLN A 51 -8.930 10.988 -3.010 1.00 0.00 N ATOM 718 CA GLN A 51 -8.057 11.865 -3.781 1.00 0.00 C ATOM 719 C GLN A 51 -6.646 11.874 -3.203 1.00 0.00 C ATOM 720 O GLN A 51 -6.463 11.829 -1.986 1.00 0.00 O ATOM 721 CB GLN A 51 -8.621 13.287 -3.805 1.00 0.00 C ATOM 722 CG GLN A 51 -7.821 14.244 -4.674 1.00 0.00 C ATOM 723 CD GLN A 51 -8.662 14.890 -5.757 1.00 0.00 C ATOM 724 OE1 GLN A 51 -8.719 14.406 -6.887 1.00 0.00 O ATOM 725 NE2 GLN A 51 -9.321 15.992 -5.415 1.00 0.00 N ATOM 0 H GLN A 51 -9.587 11.476 -2.401 1.00 0.00 H new ATOM 0 HA GLN A 51 -8.009 11.483 -4.801 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.649 13.255 -4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -8.652 13.674 -2.786 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.385 15.021 -4.046 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.993 13.705 -5.135 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.245 16.358 -4.466 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.903 16.472 -6.101 1.00 0.00 H new ATOM 734 N ILE A 52 -5.653 11.931 -4.084 1.00 0.00 N ATOM 735 CA ILE A 52 -4.258 11.947 -3.660 1.00 0.00 C ATOM 736 C ILE A 52 -3.594 13.275 -4.006 1.00 0.00 C ATOM 737 O ILE A 52 -3.998 13.957 -4.947 1.00 0.00 O ATOM 738 CB ILE A 52 -3.459 10.802 -4.311 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.185 9.470 -4.115 1.00 0.00 C ATOM 740 CG2 ILE A 52 -2.055 10.738 -3.727 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.683 8.369 -5.024 1.00 0.00 C ATOM 0 H ILE A 52 -5.788 11.967 -5.094 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.255 11.813 -2.578 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.378 10.996 -5.381 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.073 9.153 -3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.251 9.617 -4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.502 9.924 -4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.540 11.681 -3.913 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.115 10.563 -2.653 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.243 7.454 -4.830 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.820 8.665 -6.064 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.624 8.194 -4.833 1.00 0.00 H new ATOM 753 N MET A 53 -2.570 13.636 -3.237 1.00 0.00 N ATOM 754 CA MET A 53 -1.847 14.882 -3.465 1.00 0.00 C ATOM 755 C MET A 53 -0.427 14.607 -3.949 1.00 0.00 C ATOM 756 O MET A 53 0.075 15.283 -4.846 1.00 0.00 O ATOM 757 CB MET A 53 -1.808 15.715 -2.182 1.00 0.00 C ATOM 758 CG MET A 53 -3.148 16.338 -1.821 1.00 0.00 C ATOM 759 SD MET A 53 -3.707 17.539 -3.045 1.00 0.00 S ATOM 760 CE MET A 53 -5.324 16.884 -3.448 1.00 0.00 C ATOM 0 H MET A 53 -2.223 13.084 -2.452 1.00 0.00 H new ATOM 0 HA MET A 53 -2.373 15.442 -4.238 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.477 15.083 -1.358 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.067 16.506 -2.295 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.896 15.551 -1.722 1.00 0.00 H new ATOM 0 HG3 MET A 53 -3.068 16.825 -0.849 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.578 17.148 -4.475 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.313 15.799 -3.344 1.00 0.00 H new ATOM 0 HE3 MET A 53 -6.067 17.306 -2.771 1.00 0.00 H new ATOM 770 N GLU A 54 0.215 13.608 -3.348 1.00 0.00 N ATOM 771 CA GLU A 54 1.578 13.246 -3.719 1.00 0.00 C ATOM 772 C GLU A 54 1.814 11.751 -3.525 1.00 0.00 C ATOM 773 O GLU A 54 1.307 11.148 -2.578 1.00 0.00 O ATOM 774 CB GLU A 54 2.585 14.044 -2.889 1.00 0.00 C ATOM 775 CG GLU A 54 3.832 14.439 -3.662 1.00 0.00 C ATOM 776 CD GLU A 54 4.301 15.844 -3.333 1.00 0.00 C ATOM 777 OE1 GLU A 54 4.658 16.091 -2.163 1.00 0.00 O ATOM 778 OE2 GLU A 54 4.311 16.695 -4.247 1.00 0.00 O ATOM 0 H GLU A 54 -0.186 13.037 -2.604 1.00 0.00 H new ATOM 0 HA GLU A 54 1.717 13.485 -4.773 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.100 14.945 -2.513 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.877 13.453 -2.021 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.631 13.732 -3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.630 14.368 -4.731 1.00 0.00 H new ATOM 785 N ILE A 55 2.585 11.157 -4.430 1.00 0.00 N ATOM 786 CA ILE A 55 2.890 9.734 -4.359 1.00 0.00 C ATOM 787 C ILE A 55 4.390 9.486 -4.463 1.00 0.00 C ATOM 788 O ILE A 55 5.054 10.001 -5.364 1.00 0.00 O ATOM 789 CB ILE A 55 2.172 8.949 -5.474 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.656 9.062 -5.312 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.606 7.491 -5.457 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.121 8.159 -6.245 1.00 0.00 C ATOM 0 H ILE A 55 3.010 11.640 -5.221 1.00 0.00 H new ATOM 0 HA ILE A 55 2.534 9.383 -3.390 1.00 0.00 H new ATOM 0 HB ILE A 55 2.447 9.379 -6.437 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.390 8.822 -4.282 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.356 10.095 -5.486 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.091 6.949 -6.250 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.683 7.430 -5.616 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.356 7.048 -4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.189 8.292 -6.074 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.116 8.413 -7.278 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.150 7.120 -6.056 1.00 0.00 H new ATOM 804 N ARG A 56 4.919 8.693 -3.536 1.00 0.00 N ATOM 805 CA ARG A 56 6.342 8.377 -3.524 1.00 0.00 C ATOM 806 C ARG A 56 6.563 6.866 -3.492 1.00 0.00 C ATOM 807 O ARG A 56 6.388 6.225 -2.456 1.00 0.00 O ATOM 808 CB ARG A 56 7.020 9.028 -2.317 1.00 0.00 C ATOM 809 CG ARG A 56 8.153 9.970 -2.690 1.00 0.00 C ATOM 810 CD ARG A 56 9.234 9.254 -3.485 1.00 0.00 C ATOM 811 NE ARG A 56 10.122 10.190 -4.169 1.00 0.00 N ATOM 812 CZ ARG A 56 11.148 9.812 -4.924 1.00 0.00 C ATOM 813 NH1 ARG A 56 11.414 8.524 -5.091 1.00 0.00 N ATOM 814 NH2 ARG A 56 11.910 10.724 -5.515 1.00 0.00 N ATOM 0 H ARG A 56 4.384 8.258 -2.784 1.00 0.00 H new ATOM 0 HA ARG A 56 6.785 8.773 -4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.274 9.579 -1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.408 8.247 -1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.759 10.801 -3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.587 10.395 -1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.819 8.623 -2.815 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.768 8.595 -4.218 1.00 0.00 H new ATOM 0 HE ARG A 56 9.945 11.189 -4.061 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.830 7.820 -4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.202 8.237 -5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.708 11.716 -5.390 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.697 10.433 -6.094 1.00 0.00 H new ATOM 828 N VAL A 57 6.947 6.305 -4.634 1.00 0.00 N ATOM 829 CA VAL A 57 7.191 4.872 -4.737 1.00 0.00 C ATOM 830 C VAL A 57 8.672 4.553 -4.557 1.00 0.00 C ATOM 831 O VAL A 57 9.530 5.153 -5.202 1.00 0.00 O ATOM 832 CB VAL A 57 6.720 4.318 -6.094 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.313 4.801 -6.409 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.689 4.717 -7.198 1.00 0.00 C ATOM 0 H VAL A 57 7.096 6.822 -5.501 1.00 0.00 H new ATOM 0 HA VAL A 57 6.619 4.396 -3.941 1.00 0.00 H new ATOM 0 HB VAL A 57 6.700 3.230 -6.035 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.997 4.399 -7.372 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.629 4.460 -5.632 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.303 5.890 -6.449 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.340 4.317 -8.150 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.743 5.804 -7.259 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.678 4.316 -6.976 1.00 0.00 H new ATOM 844 N PHE A 58 8.963 3.603 -3.674 1.00 0.00 N ATOM 845 CA PHE A 58 10.340 3.204 -3.408 1.00 0.00 C ATOM 846 C PHE A 58 10.553 1.730 -3.740 1.00 0.00 C ATOM 847 O PHE A 58 10.497 0.858 -2.872 1.00 0.00 O ATOM 848 CB PHE A 58 10.694 3.464 -1.942 1.00 0.00 C ATOM 849 CG PHE A 58 11.012 4.902 -1.649 1.00 0.00 C ATOM 850 CD1 PHE A 58 10.003 5.800 -1.341 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.320 5.357 -1.681 1.00 0.00 C ATOM 852 CE1 PHE A 58 10.291 7.125 -1.071 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.615 6.680 -1.410 1.00 0.00 C ATOM 854 CZ PHE A 58 11.599 7.565 -1.106 1.00 0.00 C ATOM 0 H PHE A 58 8.264 3.096 -3.131 1.00 0.00 H new ATOM 0 HA PHE A 58 10.994 3.800 -4.044 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.861 3.149 -1.314 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.550 2.848 -1.668 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.978 5.461 -1.311 1.00 0.00 H new ATOM 0 HD2 PHE A 58 13.118 4.670 -1.920 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.494 7.814 -0.833 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.639 7.021 -1.436 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.828 8.599 -0.896 1.00 0.00 H new ATOM 864 N PRO A 59 10.802 1.444 -5.026 1.00 0.00 N ATOM 865 CA PRO A 59 11.028 0.076 -5.504 1.00 0.00 C ATOM 866 C PRO A 59 12.355 -0.496 -5.018 1.00 0.00 C ATOM 867 O PRO A 59 12.676 -1.653 -5.282 1.00 0.00 O ATOM 868 CB PRO A 59 11.037 0.229 -7.027 1.00 0.00 C ATOM 869 CG PRO A 59 11.444 1.642 -7.263 1.00 0.00 C ATOM 870 CD PRO A 59 10.882 2.433 -6.114 1.00 0.00 C ATOM 0 HA PRO A 59 10.269 -0.615 -5.136 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.736 -0.467 -7.491 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.054 0.024 -7.451 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.529 1.733 -7.306 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.056 2.006 -8.214 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.527 3.271 -5.849 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.903 2.848 -6.353 1.00 0.00 H new ATOM 878 N GLU A 60 13.123 0.325 -4.306 1.00 0.00 N ATOM 879 CA GLU A 60 14.417 -0.101 -3.784 1.00 0.00 C ATOM 880 C GLU A 60 14.303 -0.512 -2.319 1.00 0.00 C ATOM 881 O GLU A 60 15.166 -1.211 -1.789 1.00 0.00 O ATOM 882 CB GLU A 60 15.445 1.021 -3.933 1.00 0.00 C ATOM 883 CG GLU A 60 15.200 2.199 -3.004 1.00 0.00 C ATOM 884 CD GLU A 60 15.517 3.531 -3.655 1.00 0.00 C ATOM 885 OE1 GLU A 60 14.946 3.816 -4.729 1.00 0.00 O ATOM 886 OE2 GLU A 60 16.335 4.288 -3.092 1.00 0.00 O ATOM 0 H GLU A 60 12.872 1.287 -4.078 1.00 0.00 H new ATOM 0 HA GLU A 60 14.747 -0.965 -4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 60 16.440 0.619 -3.741 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.438 1.375 -4.964 1.00 0.00 H new ATOM 0 HG2 GLU A 60 14.158 2.194 -2.684 1.00 0.00 H new ATOM 0 HG3 GLU A 60 15.809 2.083 -2.108 1.00 0.00 H new ATOM 893 N LYS A 61 13.231 -0.072 -1.668 1.00 0.00 N ATOM 894 CA LYS A 61 13.002 -0.393 -0.265 1.00 0.00 C ATOM 895 C LYS A 61 11.792 -1.308 -0.106 1.00 0.00 C ATOM 896 O LYS A 61 11.721 -2.101 0.831 1.00 0.00 O ATOM 897 CB LYS A 61 12.795 0.889 0.545 1.00 0.00 C ATOM 898 CG LYS A 61 13.892 1.919 0.344 1.00 0.00 C ATOM 899 CD LYS A 61 15.243 1.392 0.797 1.00 0.00 C ATOM 900 CE LYS A 61 15.317 1.277 2.312 1.00 0.00 C ATOM 901 NZ LYS A 61 16.076 2.406 2.917 1.00 0.00 N ATOM 0 H LYS A 61 12.507 0.509 -2.091 1.00 0.00 H new ATOM 0 HA LYS A 61 13.882 -0.915 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.838 1.332 0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.736 0.635 1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 61 13.943 2.196 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.649 2.824 0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.423 0.415 0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 61 16.031 2.056 0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.308 1.255 2.724 1.00 0.00 H new ATOM 0 HE3 LYS A 61 15.792 0.334 2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 16.104 2.291 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 17.046 2.412 2.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 15.609 3.305 2.681 1.00 0.00 H new ATOM 915 N GLY A 62 10.844 -1.193 -1.031 1.00 0.00 N ATOM 916 CA GLY A 62 9.650 -2.018 -0.976 1.00 0.00 C ATOM 917 C GLY A 62 8.504 -1.332 -0.258 1.00 0.00 C ATOM 918 O GLY A 62 7.680 -1.987 0.379 1.00 0.00 O ATOM 0 H GLY A 62 10.881 -0.544 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.340 -2.271 -1.990 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.883 -2.955 -0.470 1.00 0.00 H new ATOM 922 N TYR A 63 8.452 -0.008 -0.361 1.00 0.00 N ATOM 923 CA TYR A 63 7.401 0.767 0.287 1.00 0.00 C ATOM 924 C TYR A 63 7.058 2.009 -0.530 1.00 0.00 C ATOM 925 O TYR A 63 7.769 2.363 -1.471 1.00 0.00 O ATOM 926 CB TYR A 63 7.834 1.175 1.697 1.00 0.00 C ATOM 927 CG TYR A 63 8.752 2.375 1.726 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.251 3.661 1.563 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.119 2.224 1.915 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.085 4.761 1.588 1.00 0.00 C ATOM 931 CE2 TYR A 63 10.962 3.320 1.943 1.00 0.00 C ATOM 932 CZ TYR A 63 10.440 4.586 1.778 1.00 0.00 C ATOM 933 OH TYR A 63 11.276 5.678 1.804 1.00 0.00 O ATOM 0 H TYR A 63 9.125 0.550 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 63 6.512 0.140 0.354 1.00 0.00 H new ATOM 0 HB2 TYR A 63 6.947 1.393 2.291 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.337 0.332 2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.191 3.802 1.414 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.531 1.234 2.042 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.679 5.753 1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.023 3.185 2.093 1.00 0.00 H new ATOM 0 HH TYR A 63 11.185 6.179 0.967 1.00 0.00 H new ATOM 943 N SER A 64 5.965 2.668 -0.162 1.00 0.00 N ATOM 944 CA SER A 64 5.524 3.869 -0.862 1.00 0.00 C ATOM 945 C SER A 64 4.873 4.853 0.105 1.00 0.00 C ATOM 946 O SER A 64 4.493 4.489 1.218 1.00 0.00 O ATOM 947 CB SER A 64 4.540 3.505 -1.975 1.00 0.00 C ATOM 948 OG SER A 64 4.028 4.667 -2.604 1.00 0.00 O ATOM 0 H SER A 64 5.368 2.391 0.617 1.00 0.00 H new ATOM 0 HA SER A 64 6.400 4.344 -1.303 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.038 2.877 -2.714 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.719 2.920 -1.561 1.00 0.00 H new ATOM 0 HG SER A 64 4.762 5.288 -2.791 1.00 0.00 H new ATOM 954 N PHE A 65 4.750 6.104 -0.327 1.00 0.00 N ATOM 955 CA PHE A 65 4.146 7.143 0.499 1.00 0.00 C ATOM 956 C PHE A 65 2.988 7.816 -0.232 1.00 0.00 C ATOM 957 O PHE A 65 3.141 8.289 -1.358 1.00 0.00 O ATOM 958 CB PHE A 65 5.193 8.188 0.888 1.00 0.00 C ATOM 959 CG PHE A 65 6.004 7.804 2.094 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.387 7.566 3.312 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.381 7.682 2.009 1.00 0.00 C ATOM 962 CE1 PHE A 65 6.130 7.212 4.423 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.128 7.328 3.117 1.00 0.00 C ATOM 964 CZ PHE A 65 7.502 7.095 4.326 1.00 0.00 C ATOM 0 H PHE A 65 5.061 6.423 -1.245 1.00 0.00 H new ATOM 0 HA PHE A 65 3.758 6.673 1.403 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.865 8.349 0.045 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.693 9.137 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.314 7.658 3.394 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.876 7.865 1.067 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.637 7.027 5.366 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.201 7.234 3.037 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.085 6.822 5.193 1.00 0.00 H new ATOM 974 N VAL A 66 1.828 7.854 0.416 1.00 0.00 N ATOM 975 CA VAL A 66 0.643 8.468 -0.170 1.00 0.00 C ATOM 976 C VAL A 66 0.008 9.466 0.791 1.00 0.00 C ATOM 977 O VAL A 66 -0.551 9.083 1.819 1.00 0.00 O ATOM 978 CB VAL A 66 -0.404 7.408 -0.559 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.576 8.055 -1.283 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.229 6.323 -1.418 1.00 0.00 C ATOM 0 H VAL A 66 1.684 7.466 1.348 1.00 0.00 H new ATOM 0 HA VAL A 66 0.970 8.992 -1.068 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.781 6.944 0.353 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.306 7.290 -1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.045 8.792 -0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.218 8.547 -2.188 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.526 5.583 -1.683 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.635 6.769 -2.326 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.031 5.840 -0.861 1.00 0.00 H new ATOM 990 N ARG A 67 0.098 10.748 0.451 1.00 0.00 N ATOM 991 CA ARG A 67 -0.467 11.802 1.283 1.00 0.00 C ATOM 992 C ARG A 67 -1.826 12.245 0.752 1.00 0.00 C ATOM 993 O ARG A 67 -1.938 12.722 -0.377 1.00 0.00 O ATOM 994 CB ARG A 67 0.484 12.998 1.344 1.00 0.00 C ATOM 995 CG ARG A 67 1.605 12.835 2.358 1.00 0.00 C ATOM 996 CD ARG A 67 2.761 12.030 1.785 1.00 0.00 C ATOM 997 NE ARG A 67 3.764 12.884 1.155 1.00 0.00 N ATOM 998 CZ ARG A 67 4.526 13.740 1.827 1.00 0.00 C ATOM 999 NH1 ARG A 67 4.400 13.856 3.142 1.00 0.00 N ATOM 1000 NH2 ARG A 67 5.417 14.483 1.182 1.00 0.00 N ATOM 0 H ARG A 67 0.558 11.081 -0.396 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.602 11.403 2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.919 13.156 0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.087 13.894 1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.962 13.817 2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 67 1.221 12.339 3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 67 3.228 11.449 2.581 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.379 11.318 1.053 1.00 0.00 H new ATOM 0 HE ARG A 67 3.886 12.820 0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.716 13.287 3.641 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.987 14.514 3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 67 5.517 14.397 0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 67 6.002 15.140 1.698 1.00 0.00 H new ATOM 1014 N PHE A 68 -2.859 12.082 1.573 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.212 12.464 1.186 1.00 0.00 C ATOM 1016 C PHE A 68 -4.544 13.868 1.680 1.00 0.00 C ATOM 1017 O PHE A 68 -3.949 14.356 2.642 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.227 11.462 1.742 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.190 10.128 1.053 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.201 9.205 1.353 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.146 9.796 0.107 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.165 7.976 0.721 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.115 8.568 -0.529 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.125 7.658 -0.221 1.00 0.00 C ATOM 0 H PHE A 68 -2.784 11.688 2.511 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.266 12.459 0.097 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.038 11.318 2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.229 11.882 1.650 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.449 9.449 2.089 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -6.924 10.504 -0.137 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.388 7.266 0.963 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.865 8.322 -1.266 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.100 6.698 -0.715 1.00 0.00 H new ATOM 1034 N SER A 69 -5.496 14.514 1.015 1.00 0.00 N ATOM 1035 CA SER A 69 -5.905 15.864 1.383 1.00 0.00 C ATOM 1036 C SER A 69 -7.017 15.830 2.426 1.00 0.00 C ATOM 1037 O SER A 69 -7.373 16.856 3.007 1.00 0.00 O ATOM 1038 CB SER A 69 -6.374 16.632 0.146 1.00 0.00 C ATOM 1039 OG SER A 69 -7.708 16.295 -0.188 1.00 0.00 O ATOM 0 H SER A 69 -5.999 14.124 0.218 1.00 0.00 H new ATOM 0 HA SER A 69 -5.043 16.373 1.814 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.302 17.704 0.331 1.00 0.00 H new ATOM 0 HB3 SER A 69 -5.718 16.408 -0.695 1.00 0.00 H new ATOM 0 HG SER A 69 -7.984 16.800 -0.981 1.00 0.00 H new ATOM 1045 N THR A 70 -7.563 14.641 2.662 1.00 0.00 N ATOM 1046 CA THR A 70 -8.636 14.470 3.634 1.00 0.00 C ATOM 1047 C THR A 70 -8.387 13.256 4.520 1.00 0.00 C ATOM 1048 O THR A 70 -8.461 12.115 4.062 1.00 0.00 O ATOM 1049 CB THR A 70 -10.003 14.315 2.940 1.00 0.00 C ATOM 1050 OG1 THR A 70 -9.950 13.246 1.989 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.405 15.604 2.240 1.00 0.00 C ATOM 0 H THR A 70 -7.279 13.781 2.193 1.00 0.00 H new ATOM 0 HA THR A 70 -8.650 15.369 4.251 1.00 0.00 H new ATOM 0 HB THR A 70 -10.749 14.087 3.702 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.823 13.152 1.553 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.373 15.469 1.758 1.00 0.00 H new ATOM 0 HG22 THR A 70 -10.473 16.409 2.971 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.658 15.858 1.489 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.092 13.507 5.792 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.833 12.433 6.743 1.00 0.00 C ATOM 1061 C HIS A 71 -8.789 11.265 6.517 1.00 0.00 C ATOM 1062 O HIS A 71 -8.390 10.103 6.587 1.00 0.00 O ATOM 1063 CB HIS A 71 -7.969 12.948 8.176 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.343 12.050 9.198 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -7.885 11.387 10.247 1.00 0.00 N flip ATOM 1066 CD2 HIS A 71 -5.997 11.748 9.212 1.00 0.00 C flip ATOM 1067 CE1 HIS A 71 -6.869 10.704 10.867 1.00 0.00 C flip ATOM 1068 NE2 HIS A 71 -5.740 10.939 10.223 1.00 0.00 N flip ATOM 0 H HIS A 71 -8.027 14.445 6.187 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.813 12.081 6.587 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.512 13.935 8.243 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.026 13.070 8.411 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -5.267 12.116 8.506 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.975 10.076 11.740 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -4.825 10.560 10.466 1.00 0.00 H new ATOM 1076 N GLU A 72 -10.050 11.583 6.247 1.00 0.00 N ATOM 1077 CA GLU A 72 -11.062 10.560 6.012 1.00 0.00 C ATOM 1078 C GLU A 72 -10.586 9.553 4.969 1.00 0.00 C ATOM 1079 O GLU A 72 -10.253 8.414 5.297 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.374 11.202 5.556 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.430 11.270 6.646 1.00 0.00 C ATOM 1082 CD GLU A 72 -14.764 11.779 6.135 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -15.295 11.186 5.173 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -15.275 12.770 6.696 1.00 0.00 O ATOM 0 H GLU A 72 -10.396 12.541 6.185 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.232 10.032 6.950 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.169 12.211 5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -12.771 10.637 4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -13.565 10.278 7.078 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -13.079 11.921 7.446 1.00 0.00 H new ATOM 1091 N SER A 73 -10.557 9.982 3.711 1.00 0.00 N ATOM 1092 CA SER A 73 -10.126 9.118 2.618 1.00 0.00 C ATOM 1093 C SER A 73 -8.983 8.210 3.062 1.00 0.00 C ATOM 1094 O SER A 73 -9.021 6.998 2.851 1.00 0.00 O ATOM 1095 CB SER A 73 -9.689 9.958 1.418 1.00 0.00 C ATOM 1096 OG SER A 73 -10.805 10.355 0.639 1.00 0.00 O ATOM 0 H SER A 73 -10.827 10.923 3.424 1.00 0.00 H new ATOM 0 HA SER A 73 -10.970 8.494 2.326 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.151 10.840 1.765 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.997 9.384 0.801 1.00 0.00 H new ATOM 0 HG SER A 73 -10.499 10.892 -0.121 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.967 8.807 3.677 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.813 8.053 4.153 1.00 0.00 C ATOM 1104 C ALA A 74 -7.241 6.924 5.082 1.00 0.00 C ATOM 1105 O ALA A 74 -6.965 5.753 4.822 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.833 8.979 4.858 1.00 0.00 C ATOM 0 H ALA A 74 -7.919 9.810 3.857 1.00 0.00 H new ATOM 0 HA ALA A 74 -6.318 7.608 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.976 8.403 5.208 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.494 9.747 4.163 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -6.325 9.451 5.708 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.916 7.282 6.170 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.383 6.298 7.138 1.00 0.00 C ATOM 1114 C ALA A 75 -9.193 5.199 6.458 1.00 0.00 C ATOM 1115 O ALA A 75 -9.271 4.075 6.953 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.212 6.974 8.220 1.00 0.00 C ATOM 0 H ALA A 75 -8.151 8.247 6.403 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.510 5.837 7.599 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.554 6.227 8.936 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.603 7.717 8.734 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -10.074 7.463 7.766 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.796 5.533 5.321 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.600 4.573 4.573 1.00 0.00 C ATOM 1124 C HIS A 76 -9.710 3.610 3.791 1.00 0.00 C ATOM 1125 O HIS A 76 -9.987 2.413 3.721 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.545 5.303 3.617 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.790 5.810 4.276 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.630 5.006 5.018 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.336 7.048 4.305 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.639 5.726 5.472 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.485 6.969 5.054 1.00 0.00 N ATOM 0 H HIS A 76 -9.743 6.460 4.898 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.190 3.997 5.286 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.015 6.142 3.166 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.822 4.628 2.807 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -12.942 7.933 3.828 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.452 5.361 6.082 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -15.116 7.745 5.255 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.644 4.142 3.205 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.714 3.330 2.429 1.00 0.00 C ATOM 1141 C ALA A 77 -6.883 2.431 3.338 1.00 0.00 C ATOM 1142 O ALA A 77 -6.517 1.318 2.957 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.807 4.221 1.591 1.00 0.00 C ATOM 0 H ALA A 77 -8.402 5.132 3.252 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.294 2.693 1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.118 3.601 1.017 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.413 4.818 0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.240 4.882 2.246 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.587 2.920 4.537 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.798 2.158 5.498 1.00 0.00 C ATOM 1151 C ILE A 78 -6.601 0.995 6.069 1.00 0.00 C ATOM 1152 O ILE A 78 -6.195 -0.163 5.967 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.311 3.049 6.657 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.422 4.174 6.125 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.562 2.215 7.686 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -4.100 5.230 7.159 1.00 0.00 C ATOM 0 H ILE A 78 -6.881 3.839 4.867 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.933 1.770 4.960 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.178 3.496 7.142 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.491 3.746 5.753 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.917 4.647 5.277 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.224 2.858 8.499 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.225 1.446 8.083 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -3.700 1.743 7.214 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.466 5.996 6.712 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -5.024 5.686 7.514 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.577 4.771 7.998 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.745 1.309 6.669 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.608 0.290 7.254 1.00 0.00 C ATOM 1170 C VAL A 79 -8.866 -0.843 6.267 1.00 0.00 C ATOM 1171 O VAL A 79 -9.100 -1.985 6.665 1.00 0.00 O ATOM 1172 CB VAL A 79 -9.957 0.885 7.699 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.796 1.659 8.998 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.534 1.774 6.607 1.00 0.00 C ATOM 0 H VAL A 79 -8.096 2.262 6.763 1.00 0.00 H new ATOM 0 HA VAL A 79 -8.087 -0.103 8.127 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.655 0.066 7.875 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.759 2.072 9.297 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.430 0.990 9.777 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.083 2.470 8.852 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.487 2.186 6.939 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -9.841 2.588 6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.688 1.186 5.702 1.00 0.00 H new ATOM 1184 N SER A 80 -8.821 -0.520 4.978 1.00 0.00 N ATOM 1185 CA SER A 80 -9.053 -1.511 3.934 1.00 0.00 C ATOM 1186 C SER A 80 -7.737 -2.126 3.467 1.00 0.00 C ATOM 1187 O SER A 80 -7.462 -3.299 3.720 1.00 0.00 O ATOM 1188 CB SER A 80 -9.780 -0.873 2.749 1.00 0.00 C ATOM 1189 OG SER A 80 -10.573 -1.827 2.064 1.00 0.00 O ATOM 0 H SER A 80 -8.626 0.420 4.632 1.00 0.00 H new ATOM 0 HA SER A 80 -9.676 -2.302 4.350 1.00 0.00 H new ATOM 0 HB2 SER A 80 -10.411 -0.057 3.102 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.053 -0.440 2.062 1.00 0.00 H new ATOM 0 HG SER A 80 -11.028 -1.394 1.312 1.00 0.00 H new ATOM 1195 N VAL A 81 -6.926 -1.324 2.782 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.638 -1.788 2.279 1.00 0.00 C ATOM 1197 C VAL A 81 -4.885 -2.576 3.344 1.00 0.00 C ATOM 1198 O VAL A 81 -4.224 -3.569 3.044 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.763 -0.610 1.811 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.365 -1.094 1.454 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.409 0.096 0.629 1.00 0.00 C ATOM 0 H VAL A 81 -7.138 -0.351 2.563 1.00 0.00 H new ATOM 0 HA VAL A 81 -5.844 -2.438 1.429 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.677 0.105 2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -2.760 -0.249 1.125 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -2.904 -1.552 2.329 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.428 -1.829 0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -4.777 0.926 0.311 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.526 -0.607 -0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.387 0.477 0.923 1.00 0.00 H new ATOM 1211 N ASN A 82 -4.987 -2.126 4.591 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.315 -2.789 5.702 1.00 0.00 C ATOM 1213 C ASN A 82 -4.731 -4.254 5.793 1.00 0.00 C ATOM 1214 O ASN A 82 -5.691 -4.595 6.483 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.632 -2.074 7.017 1.00 0.00 C ATOM 1216 CG ASN A 82 -3.965 -2.734 8.209 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -2.777 -2.530 8.460 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -4.729 -3.530 8.948 1.00 0.00 N ATOM 0 H ASN A 82 -5.529 -1.304 4.857 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.241 -2.745 5.523 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.307 -1.036 6.951 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.711 -2.061 7.169 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -4.336 -4.002 9.762 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.709 -3.669 8.701 1.00 0.00 H new ATOM 1225 N GLY A 83 -4.001 -5.115 5.092 1.00 0.00 N ATOM 1226 CA GLY A 83 -4.309 -6.533 5.107 1.00 0.00 C ATOM 1227 C GLY A 83 -4.778 -7.040 3.758 1.00 0.00 C ATOM 1228 O GLY A 83 -5.437 -8.077 3.669 1.00 0.00 O ATOM 0 H GLY A 83 -3.202 -4.856 4.514 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.424 -7.090 5.413 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.081 -6.726 5.852 1.00 0.00 H new ATOM 1232 N THR A 84 -4.439 -6.307 2.702 1.00 0.00 N ATOM 1233 CA THR A 84 -4.833 -6.686 1.351 1.00 0.00 C ATOM 1234 C THR A 84 -3.664 -7.302 0.591 1.00 0.00 C ATOM 1235 O THR A 84 -2.512 -7.201 1.013 1.00 0.00 O ATOM 1236 CB THR A 84 -5.363 -5.474 0.560 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.336 -4.484 0.434 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.578 -4.869 1.247 1.00 0.00 C ATOM 0 H THR A 84 -3.892 -5.448 2.757 1.00 0.00 H new ATOM 0 HA THR A 84 -5.629 -7.424 1.448 1.00 0.00 H new ATOM 0 HB THR A 84 -5.660 -5.816 -0.431 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.182 -4.060 1.304 1.00 0.00 H new ATOM 0 HG21 THR A 84 -6.934 -4.015 0.671 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.368 -5.617 1.314 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.303 -4.541 2.249 1.00 0.00 H new ATOM 1246 N THR A 85 -3.968 -7.942 -0.535 1.00 0.00 N ATOM 1247 CA THR A 85 -2.943 -8.576 -1.354 1.00 0.00 C ATOM 1248 C THR A 85 -2.829 -7.898 -2.714 1.00 0.00 C ATOM 1249 O THR A 85 -3.606 -8.184 -3.627 1.00 0.00 O ATOM 1250 CB THR A 85 -3.237 -10.074 -1.562 1.00 0.00 C ATOM 1251 OG1 THR A 85 -3.491 -10.703 -0.301 1.00 0.00 O ATOM 1252 CG2 THR A 85 -2.070 -10.764 -2.252 1.00 0.00 C ATOM 0 H THR A 85 -4.916 -8.034 -0.900 1.00 0.00 H new ATOM 0 HA THR A 85 -2.000 -8.470 -0.818 1.00 0.00 H new ATOM 0 HB THR A 85 -4.119 -10.164 -2.197 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.679 -11.654 -0.442 1.00 0.00 H new ATOM 0 HG21 THR A 85 -2.301 -11.821 -2.388 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.897 -10.302 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 85 -1.174 -10.664 -1.639 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.858 -7.002 -2.845 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.642 -6.286 -4.095 1.00 0.00 C ATOM 1262 C ILE A 86 -0.612 -6.998 -4.966 1.00 0.00 C ATOM 1263 O ILE A 86 0.518 -7.233 -4.541 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.173 -4.841 -3.843 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.339 -3.981 -3.352 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -0.569 -4.251 -5.109 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -1.971 -2.531 -3.132 1.00 0.00 C ATOM 0 H ILE A 86 -1.207 -6.754 -2.100 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.600 -6.263 -4.614 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.405 -4.854 -3.070 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -3.150 -4.035 -4.078 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.718 -4.397 -2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.242 -3.229 -4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 86 0.286 -4.852 -5.419 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.317 -4.248 -5.902 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -2.846 -1.982 -2.785 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -1.181 -2.466 -2.384 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -1.620 -2.099 -4.069 1.00 0.00 H new ATOM 1279 N GLU A 87 -1.011 -7.337 -6.188 1.00 0.00 N ATOM 1280 CA GLU A 87 -0.122 -8.020 -7.119 1.00 0.00 C ATOM 1281 C GLU A 87 0.460 -9.282 -6.488 1.00 0.00 C ATOM 1282 O GLU A 87 1.559 -9.713 -6.836 1.00 0.00 O ATOM 1283 CB GLU A 87 1.009 -7.088 -7.558 1.00 0.00 C ATOM 1284 CG GLU A 87 0.542 -5.681 -7.893 1.00 0.00 C ATOM 1285 CD GLU A 87 0.623 -5.376 -9.376 1.00 0.00 C ATOM 1286 OE1 GLU A 87 1.744 -5.150 -9.875 1.00 0.00 O ATOM 1287 OE2 GLU A 87 -0.437 -5.365 -10.038 1.00 0.00 O ATOM 0 H GLU A 87 -1.944 -7.150 -6.556 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.706 -8.307 -7.994 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.754 -7.035 -6.764 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.503 -7.515 -8.431 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.487 -5.554 -7.556 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.149 -4.961 -7.344 1.00 0.00 H new ATOM 1294 N GLY A 88 -0.285 -9.869 -5.556 1.00 0.00 N ATOM 1295 CA GLY A 88 0.174 -11.074 -4.891 1.00 0.00 C ATOM 1296 C GLY A 88 1.121 -10.779 -3.745 1.00 0.00 C ATOM 1297 O GLY A 88 1.813 -11.673 -3.256 1.00 0.00 O ATOM 0 H GLY A 88 -1.198 -9.532 -5.250 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.686 -11.627 -4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.674 -11.717 -5.615 1.00 0.00 H new ATOM 1301 N HIS A 89 1.154 -9.522 -3.316 1.00 0.00 N ATOM 1302 CA HIS A 89 2.025 -9.111 -2.220 1.00 0.00 C ATOM 1303 C HIS A 89 1.229 -8.393 -1.133 1.00 0.00 C ATOM 1304 O HIS A 89 0.511 -7.431 -1.408 1.00 0.00 O ATOM 1305 CB HIS A 89 3.138 -8.200 -2.738 1.00 0.00 C ATOM 1306 CG HIS A 89 4.032 -8.859 -3.743 1.00 0.00 C ATOM 1307 ND1 HIS A 89 5.154 -9.581 -3.393 1.00 0.00 N ATOM 1308 CD2 HIS A 89 3.963 -8.905 -5.094 1.00 0.00 C ATOM 1309 CE1 HIS A 89 5.738 -10.040 -4.485 1.00 0.00 C ATOM 1310 NE2 HIS A 89 5.034 -9.645 -5.531 1.00 0.00 N ATOM 0 H HIS A 89 0.588 -8.770 -3.710 1.00 0.00 H new ATOM 0 HA HIS A 89 2.471 -10.007 -1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.691 -7.313 -3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.740 -7.861 -1.895 1.00 0.00 H new ATOM 0 HD2 HIS A 89 3.207 -8.445 -5.713 1.00 0.00 H new ATOM 0 HE1 HIS A 89 6.638 -10.637 -4.517 1.00 0.00 H new ATOM 0 HE2 HIS A 89 5.251 -9.856 -6.505 1.00 0.00 H new ATOM 1318 N VAL A 90 1.360 -8.868 0.101 1.00 0.00 N ATOM 1319 CA VAL A 90 0.654 -8.271 1.229 1.00 0.00 C ATOM 1320 C VAL A 90 1.186 -6.875 1.534 1.00 0.00 C ATOM 1321 O VAL A 90 2.332 -6.714 1.954 1.00 0.00 O ATOM 1322 CB VAL A 90 0.778 -9.144 2.493 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.230 -9.238 2.937 1.00 0.00 C ATOM 1324 CG2 VAL A 90 -0.094 -8.589 3.608 1.00 0.00 C ATOM 0 H VAL A 90 1.948 -9.664 0.346 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.396 -8.202 0.945 1.00 0.00 H new ATOM 0 HB VAL A 90 0.431 -10.150 2.256 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.298 -9.858 3.831 1.00 0.00 H new ATOM 0 HG12 VAL A 90 2.826 -9.683 2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 90 2.608 -8.240 3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.005 -9.217 4.494 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.222 -7.573 3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -1.135 -8.579 3.285 1.00 0.00 H new ATOM 1334 N VAL A 91 0.345 -5.868 1.321 1.00 0.00 N ATOM 1335 CA VAL A 91 0.729 -4.485 1.574 1.00 0.00 C ATOM 1336 C VAL A 91 0.255 -4.027 2.948 1.00 0.00 C ATOM 1337 O VAL A 91 -0.804 -4.439 3.422 1.00 0.00 O ATOM 1338 CB VAL A 91 0.156 -3.538 0.503 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.653 -3.932 -0.880 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.365 -3.537 0.551 1.00 0.00 C ATOM 0 H VAL A 91 -0.607 -5.984 0.974 1.00 0.00 H new ATOM 0 HA VAL A 91 1.818 -4.446 1.536 1.00 0.00 H new ATOM 0 HB VAL A 91 0.504 -2.527 0.714 1.00 0.00 H new ATOM 0 HG11 VAL A 91 0.238 -3.252 -1.623 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.741 -3.876 -0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.337 -4.951 -1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -1.753 -2.862 -0.212 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.736 -4.545 0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.698 -3.202 1.534 1.00 0.00 H new ATOM 1350 N LYS A 92 1.045 -3.168 3.584 1.00 0.00 N ATOM 1351 CA LYS A 92 0.707 -2.651 4.906 1.00 0.00 C ATOM 1352 C LYS A 92 0.486 -1.142 4.858 1.00 0.00 C ATOM 1353 O LYS A 92 1.363 -0.390 4.429 1.00 0.00 O ATOM 1354 CB LYS A 92 1.816 -2.983 5.906 1.00 0.00 C ATOM 1355 CG LYS A 92 3.130 -2.278 5.614 1.00 0.00 C ATOM 1356 CD LYS A 92 4.322 -3.137 6.003 1.00 0.00 C ATOM 1357 CE LYS A 92 5.538 -2.822 5.145 1.00 0.00 C ATOM 1358 NZ LYS A 92 6.788 -3.383 5.729 1.00 0.00 N ATOM 0 H LYS A 92 1.924 -2.815 3.206 1.00 0.00 H new ATOM 0 HA LYS A 92 -0.219 -3.127 5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 92 1.483 -2.712 6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 92 1.983 -4.060 5.906 1.00 0.00 H new ATOM 0 HG2 LYS A 92 3.186 -2.036 4.553 1.00 0.00 H new ATOM 0 HG3 LYS A 92 3.167 -1.335 6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 92 4.564 -2.972 7.053 1.00 0.00 H new ATOM 0 HD3 LYS A 92 4.063 -4.190 5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 92 5.391 -3.227 4.144 1.00 0.00 H new ATOM 0 HE3 LYS A 92 5.639 -1.742 5.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 7.594 -3.147 5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 6.942 -2.978 6.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 6.702 -4.417 5.806 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.688 -0.707 5.302 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.023 0.713 5.310 1.00 0.00 C ATOM 1374 C CYS A 93 -0.921 1.287 6.720 1.00 0.00 C ATOM 1375 O CYS A 93 -1.623 0.850 7.631 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.433 0.928 4.761 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.486 1.833 3.196 1.00 0.00 S ATOM 0 H CYS A 93 -1.423 -1.316 5.661 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.309 1.234 4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.910 -0.043 4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.021 1.470 5.502 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.716 2.148 2.918 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.040 2.267 6.890 1.00 0.00 N ATOM 1384 CA TYR A 94 0.158 2.898 8.190 1.00 0.00 C ATOM 1385 C TYR A 94 0.061 4.416 8.078 1.00 0.00 C ATOM 1386 O TYR A 94 -0.184 4.956 6.999 1.00 0.00 O ATOM 1387 CB TYR A 94 1.518 2.504 8.769 1.00 0.00 C ATOM 1388 CG TYR A 94 1.733 1.009 8.849 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.725 0.166 9.296 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.945 0.442 8.474 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.918 -1.200 9.371 1.00 0.00 C ATOM 1392 CE2 TYR A 94 3.146 -0.923 8.544 1.00 0.00 C ATOM 1393 CZ TYR A 94 2.130 -1.740 8.993 1.00 0.00 C ATOM 1394 OH TYR A 94 2.324 -3.100 9.065 1.00 0.00 O ATOM 0 H TYR A 94 0.548 2.641 6.145 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.629 2.550 8.859 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.305 2.943 8.156 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.616 2.930 9.767 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.226 0.585 9.590 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.743 1.079 8.122 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.124 -1.842 9.724 1.00 0.00 H new ATOM 0 HE2 TYR A 94 4.094 -1.348 8.249 1.00 0.00 H new ATOM 0 HH TYR A 94 3.230 -3.318 8.762 1.00 0.00 H new ATOM 1404 N TRP A 95 0.255 5.098 9.201 1.00 0.00 N ATOM 1405 CA TRP A 95 0.189 6.556 9.230 1.00 0.00 C ATOM 1406 C TRP A 95 1.576 7.166 9.060 1.00 0.00 C ATOM 1407 O TRP A 95 2.329 7.299 10.024 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.433 7.033 10.543 1.00 0.00 C ATOM 1409 CG TRP A 95 -1.930 6.971 10.547 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.716 6.181 11.337 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.822 7.729 9.722 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.042 6.401 11.052 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.134 7.348 10.065 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.639 8.694 8.728 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.254 7.897 9.448 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.752 9.238 8.116 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.046 8.839 8.478 1.00 0.00 C ATOM 0 H TRP A 95 0.459 4.666 10.102 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.437 6.883 8.400 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.049 6.424 11.361 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.118 8.059 10.734 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.349 5.485 12.077 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -4.830 5.935 11.502 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.646 9.009 8.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.252 7.590 9.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.623 9.984 7.345 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -5.896 9.284 7.981 1.00 0.00 H new ATOM 1428 N GLY A 96 1.908 7.537 7.826 1.00 0.00 N ATOM 1429 CA GLY A 96 3.204 8.129 7.553 1.00 0.00 C ATOM 1430 C GLY A 96 3.703 8.987 8.699 1.00 0.00 C ATOM 1431 O GLY A 96 4.824 8.808 9.177 1.00 0.00 O ATOM 0 H GLY A 96 1.302 7.438 7.011 1.00 0.00 H new ATOM 0 HA2 GLY A 96 3.927 7.338 7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 96 3.140 8.736 6.650 1.00 0.00 H new