USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot 109:sc= 0.0695 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.587 K(o=0.13,f=-3.5) USER MOD Set 1.3: A 55 CYS SG : rot 43:sc= 0.178 USER MOD Set 1.4: A 58 CYS SG : rot -45:sc= -0.708 USER MOD Set 2.1: A 18 CYS SG : rot -171:sc= -2.67! USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= 1 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.3! C(o=-7.2!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.23 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.83 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0389 K(o=-0.039,f=-0.6) USER MOD Single : A 37 ASN : amide:sc= -2.25! C(o=-2.3!,f=-2.7!) USER MOD Single : A 43 SER OG : rot -22:sc= 0.488 USER MOD Single : A 51 GLN : amide:sc= -0.168 K(o=-0.17,f=-2.4!) USER MOD Single : A 52 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-1.5) USER MOD Single : A 54 SER OG : rot 73:sc= 0.265 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.521 -15.629 0.845 1.00 0.00 N ATOM 144 CA GLY A 13 1.422 -15.365 1.755 1.00 0.00 C ATOM 145 C GLY A 13 1.759 -15.721 3.190 1.00 0.00 C ATOM 146 O GLY A 13 0.928 -16.274 3.911 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.153 -14.310 1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.548 -15.934 1.439 1.00 0.00 H new ATOM 150 N SER A 14 2.981 -15.405 3.605 1.00 0.00 N ATOM 151 CA SER A 14 3.428 -15.700 4.962 1.00 0.00 C ATOM 152 C SER A 14 3.149 -14.524 5.893 1.00 0.00 C ATOM 153 O SER A 14 3.900 -13.550 5.924 1.00 0.00 O ATOM 154 CB SER A 14 4.922 -16.028 4.969 1.00 0.00 C ATOM 155 OG SER A 14 5.289 -16.708 6.157 1.00 0.00 O ATOM 0 H SER A 14 3.680 -14.945 3.022 1.00 0.00 H new ATOM 0 HA SER A 14 2.872 -16.566 5.322 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.166 -16.644 4.103 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.500 -15.108 4.879 1.00 0.00 H new ATOM 0 HG SER A 14 6.248 -16.908 6.136 1.00 0.00 H new ATOM 161 N GLY A 15 2.062 -14.624 6.652 1.00 0.00 N ATOM 162 CA GLY A 15 1.701 -13.563 7.575 1.00 0.00 C ATOM 163 C GLY A 15 2.049 -12.187 7.041 1.00 0.00 C ATOM 164 O GLY A 15 2.678 -11.385 7.733 1.00 0.00 O ATOM 0 H GLY A 15 1.425 -15.421 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.631 -13.611 7.778 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.213 -13.721 8.524 1.00 0.00 H new ATOM 168 N LEU A 16 1.642 -11.913 5.806 1.00 0.00 N ATOM 169 CA LEU A 16 1.917 -10.625 5.178 1.00 0.00 C ATOM 170 C LEU A 16 0.622 -9.867 4.903 1.00 0.00 C ATOM 171 O LEU A 16 0.646 -8.727 4.441 1.00 0.00 O ATOM 172 CB LEU A 16 2.691 -10.826 3.875 1.00 0.00 C ATOM 173 CG LEU A 16 2.282 -12.033 3.030 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.779 -12.038 2.799 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.028 -12.032 1.703 1.00 0.00 C ATOM 0 H LEU A 16 1.121 -12.565 5.220 1.00 0.00 H new ATOM 0 HA LEU A 16 2.523 -10.035 5.865 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.579 -9.928 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.750 -10.918 4.116 1.00 0.00 H new ATOM 0 HG LEU A 16 2.548 -12.940 3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.506 -12.904 2.196 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.264 -12.087 3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.488 -11.126 2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.725 -12.898 1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.793 -11.120 1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.101 -12.077 1.889 1.00 0.00 H new ATOM 187 N GLU A 17 -0.506 -10.509 5.191 1.00 0.00 N ATOM 188 CA GLU A 17 -1.811 -9.894 4.974 1.00 0.00 C ATOM 189 C GLU A 17 -1.775 -8.408 5.318 1.00 0.00 C ATOM 190 O GLU A 17 -1.143 -7.999 6.293 1.00 0.00 O ATOM 191 CB GLU A 17 -2.877 -10.598 5.816 1.00 0.00 C ATOM 192 CG GLU A 17 -2.597 -10.560 7.309 1.00 0.00 C ATOM 193 CD GLU A 17 -3.446 -11.546 8.088 1.00 0.00 C ATOM 194 OE1 GLU A 17 -3.920 -12.529 7.482 1.00 0.00 O ATOM 195 OE2 GLU A 17 -3.637 -11.332 9.303 1.00 0.00 O ATOM 0 H GLU A 17 -0.543 -11.453 5.575 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.064 -9.999 3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.844 -10.134 5.624 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.953 -11.637 5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.543 -10.777 7.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.781 -9.553 7.684 1.00 0.00 H new ATOM 202 N CYS A 18 -2.457 -7.603 4.510 1.00 0.00 N ATOM 203 CA CYS A 18 -2.504 -6.162 4.725 1.00 0.00 C ATOM 204 C CYS A 18 -2.997 -5.839 6.133 1.00 0.00 C ATOM 205 O CYS A 18 -4.042 -6.314 6.576 1.00 0.00 O ATOM 206 CB CYS A 18 -3.414 -5.500 3.690 1.00 0.00 C ATOM 207 SG CYS A 18 -4.067 -3.878 4.202 1.00 0.00 S ATOM 0 H CYS A 18 -2.985 -7.925 3.699 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.493 -5.770 4.613 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.860 -5.379 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.251 -6.166 3.479 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.976 -3.490 3.358 1.00 0.00 H new ATOM 212 N PRO A 19 -2.227 -5.010 6.853 1.00 0.00 N ATOM 213 CA PRO A 19 -2.565 -4.603 8.221 1.00 0.00 C ATOM 214 C PRO A 19 -3.775 -3.677 8.267 1.00 0.00 C ATOM 215 O PRO A 19 -4.539 -3.685 9.233 1.00 0.00 O ATOM 216 CB PRO A 19 -1.309 -3.866 8.692 1.00 0.00 C ATOM 217 CG PRO A 19 -0.666 -3.375 7.441 1.00 0.00 C ATOM 218 CD PRO A 19 -0.967 -4.405 6.389 1.00 0.00 C ATOM 0 HA PRO A 19 -2.835 -5.455 8.845 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.561 -3.041 9.358 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.644 -4.530 9.245 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.061 -2.400 7.156 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.409 -3.257 7.575 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.078 -3.952 5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.171 -5.145 6.312 1.00 0.00 H new ATOM 226 N VAL A 20 -3.945 -2.880 7.218 1.00 0.00 N ATOM 227 CA VAL A 20 -5.065 -1.948 7.138 1.00 0.00 C ATOM 228 C VAL A 20 -6.391 -2.662 7.376 1.00 0.00 C ATOM 229 O VAL A 20 -7.203 -2.229 8.194 1.00 0.00 O ATOM 230 CB VAL A 20 -5.112 -1.243 5.770 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.035 -0.035 5.824 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.713 -0.836 5.332 1.00 0.00 C ATOM 0 H VAL A 20 -3.322 -2.860 6.411 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.912 -1.201 7.917 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.509 -1.942 5.034 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.056 0.451 4.848 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.042 -0.358 6.090 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.670 0.669 6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.765 -0.339 4.363 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.286 -0.154 6.067 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.084 -1.723 5.252 1.00 0.00 H new ATOM 242 N CYS A 21 -6.604 -3.758 6.656 1.00 0.00 N ATOM 243 CA CYS A 21 -7.832 -4.533 6.787 1.00 0.00 C ATOM 244 C CYS A 21 -7.568 -5.852 7.506 1.00 0.00 C ATOM 245 O CYS A 21 -8.482 -6.465 8.059 1.00 0.00 O ATOM 246 CB CYS A 21 -8.439 -4.803 5.409 1.00 0.00 C ATOM 247 SG CYS A 21 -7.250 -5.440 4.185 1.00 0.00 S ATOM 0 H CYS A 21 -5.942 -4.130 5.975 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.538 -3.951 7.380 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.253 -5.520 5.516 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.876 -3.880 5.029 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.167 -4.721 4.217 1.00 0.00 H new ATOM 252 N LYS A 22 -6.312 -6.285 7.495 1.00 0.00 N ATOM 253 CA LYS A 22 -5.925 -7.530 8.147 1.00 0.00 C ATOM 254 C LYS A 22 -6.577 -8.728 7.463 1.00 0.00 C ATOM 255 O LYS A 22 -7.014 -9.669 8.125 1.00 0.00 O ATOM 256 CB LYS A 22 -6.316 -7.498 9.626 1.00 0.00 C ATOM 257 CG LYS A 22 -5.789 -6.283 10.369 1.00 0.00 C ATOM 258 CD LYS A 22 -4.428 -6.553 10.987 1.00 0.00 C ATOM 259 CE LYS A 22 -3.852 -5.303 11.636 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.942 -5.635 12.767 1.00 0.00 N ATOM 0 H LYS A 22 -5.544 -5.791 7.041 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.843 -7.633 8.066 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.403 -7.519 9.706 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.943 -8.400 10.111 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.717 -5.439 9.683 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.494 -5.999 11.150 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.516 -7.343 11.732 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.744 -6.914 10.219 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.308 -4.724 10.890 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.665 -4.673 11.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.570 -4.757 13.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.467 -6.166 13.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.152 -6.215 12.418 1.00 0.00 H new ATOM 274 N GLU A 23 -6.638 -8.685 6.136 1.00 0.00 N ATOM 275 CA GLU A 23 -7.237 -9.767 5.364 1.00 0.00 C ATOM 276 C GLU A 23 -6.160 -10.646 4.734 1.00 0.00 C ATOM 277 O GLU A 23 -5.786 -11.681 5.286 1.00 0.00 O ATOM 278 CB GLU A 23 -8.151 -9.202 4.275 1.00 0.00 C ATOM 279 CG GLU A 23 -9.392 -8.515 4.819 1.00 0.00 C ATOM 280 CD GLU A 23 -10.567 -9.462 4.964 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.500 -10.361 5.829 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.553 -9.305 4.214 1.00 0.00 O ATOM 0 H GLU A 23 -6.280 -7.913 5.573 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.830 -10.379 6.044 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.587 -8.491 3.672 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.455 -10.012 3.612 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.163 -8.075 5.790 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.670 -7.696 4.155 1.00 0.00 H new ATOM 289 N ASP A 24 -5.666 -10.227 3.574 1.00 0.00 N ATOM 290 CA ASP A 24 -4.632 -10.974 2.868 1.00 0.00 C ATOM 291 C ASP A 24 -4.306 -10.319 1.530 1.00 0.00 C ATOM 292 O ASP A 24 -5.000 -9.402 1.091 1.00 0.00 O ATOM 293 CB ASP A 24 -5.080 -12.420 2.646 1.00 0.00 C ATOM 294 CG ASP A 24 -6.545 -12.521 2.271 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.055 -11.591 1.612 1.00 0.00 O ATOM 296 OD2 ASP A 24 -7.182 -13.531 2.636 1.00 0.00 O ATOM 0 H ASP A 24 -5.965 -9.373 3.103 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.732 -10.970 3.483 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.475 -12.868 1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.900 -12.997 3.553 1.00 0.00 H new ATOM 301 N TYR A 25 -3.245 -10.794 0.887 1.00 0.00 N ATOM 302 CA TYR A 25 -2.825 -10.252 -0.400 1.00 0.00 C ATOM 303 C TYR A 25 -3.280 -11.152 -1.545 1.00 0.00 C ATOM 304 O TYR A 25 -4.007 -12.122 -1.335 1.00 0.00 O ATOM 305 CB TYR A 25 -1.304 -10.091 -0.436 1.00 0.00 C ATOM 306 CG TYR A 25 -0.797 -8.937 0.398 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.444 -7.707 0.383 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.329 -9.075 1.200 1.00 0.00 C ATOM 309 CE1 TYR A 25 -0.984 -6.649 1.142 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.795 -8.023 1.965 1.00 0.00 C ATOM 311 CZ TYR A 25 0.136 -6.812 1.932 1.00 0.00 C ATOM 312 OH TYR A 25 0.597 -5.761 2.691 1.00 0.00 O ATOM 0 H TYR A 25 -2.660 -11.553 1.236 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.291 -9.274 -0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.841 -11.013 -0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.987 -9.949 -1.469 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.322 -7.576 -0.233 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.849 -10.021 1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.498 -5.699 1.118 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.670 -8.148 2.585 1.00 0.00 H new ATOM 0 HH TYR A 25 1.231 -6.094 3.360 1.00 0.00 H new ATOM 322 N ALA A 26 -2.846 -10.821 -2.757 1.00 0.00 N ATOM 323 CA ALA A 26 -3.206 -11.599 -3.935 1.00 0.00 C ATOM 324 C ALA A 26 -2.310 -11.249 -5.119 1.00 0.00 C ATOM 325 O ALA A 26 -2.142 -10.076 -5.458 1.00 0.00 O ATOM 326 CB ALA A 26 -4.667 -11.372 -4.292 1.00 0.00 C ATOM 0 H ALA A 26 -2.245 -10.019 -2.948 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.060 -12.654 -3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.922 -11.960 -5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.297 -11.679 -3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.830 -10.315 -4.501 1.00 0.00 H new ATOM 332 N LEU A 27 -1.736 -12.271 -5.743 1.00 0.00 N ATOM 333 CA LEU A 27 -0.856 -12.071 -6.889 1.00 0.00 C ATOM 334 C LEU A 27 -1.332 -10.900 -7.744 1.00 0.00 C ATOM 335 O LEU A 27 -0.550 -10.019 -8.098 1.00 0.00 O ATOM 336 CB LEU A 27 -0.793 -13.343 -7.737 1.00 0.00 C ATOM 337 CG LEU A 27 -0.358 -14.614 -7.008 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.747 -15.848 -7.807 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.142 -14.595 -6.751 1.00 0.00 C ATOM 0 H LEU A 27 -1.864 -13.247 -5.475 1.00 0.00 H new ATOM 0 HA LEU A 27 0.141 -11.842 -6.514 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.778 -13.516 -8.171 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.106 -13.170 -8.565 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.871 -14.652 -6.047 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.429 -16.743 -7.272 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.829 -15.870 -7.940 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.262 -15.817 -8.783 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.434 -15.508 -6.231 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.673 -14.533 -7.701 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.395 -13.731 -6.137 1.00 0.00 H new ATOM 351 N GLY A 28 -2.621 -10.897 -8.070 1.00 0.00 N ATOM 352 CA GLY A 28 -3.179 -9.829 -8.877 1.00 0.00 C ATOM 353 C GLY A 28 -3.446 -8.572 -8.073 1.00 0.00 C ATOM 354 O GLY A 28 -3.405 -7.465 -8.608 1.00 0.00 O ATOM 0 H GLY A 28 -3.288 -11.616 -7.789 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.492 -9.597 -9.691 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.109 -10.170 -9.332 1.00 0.00 H new ATOM 358 N GLU A 29 -3.722 -8.744 -6.784 1.00 0.00 N ATOM 359 CA GLU A 29 -3.999 -7.614 -5.905 1.00 0.00 C ATOM 360 C GLU A 29 -2.808 -6.661 -5.852 1.00 0.00 C ATOM 361 O GLU A 29 -1.722 -7.033 -5.408 1.00 0.00 O ATOM 362 CB GLU A 29 -4.337 -8.105 -4.496 1.00 0.00 C ATOM 363 CG GLU A 29 -5.811 -8.415 -4.296 1.00 0.00 C ATOM 364 CD GLU A 29 -6.111 -8.955 -2.911 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.436 -8.529 -1.950 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.019 -9.803 -2.789 1.00 0.00 O ATOM 0 H GLU A 29 -3.760 -9.654 -6.326 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.856 -7.075 -6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.754 -9.001 -4.283 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.033 -7.348 -3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.395 -7.510 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.130 -9.142 -5.042 1.00 0.00 H new ATOM 373 N SER A 30 -3.021 -5.431 -6.308 1.00 0.00 N ATOM 374 CA SER A 30 -1.965 -4.425 -6.317 1.00 0.00 C ATOM 375 C SER A 30 -1.538 -4.074 -4.895 1.00 0.00 C ATOM 376 O SER A 30 -2.274 -3.421 -4.156 1.00 0.00 O ATOM 377 CB SER A 30 -2.437 -3.166 -7.045 1.00 0.00 C ATOM 378 OG SER A 30 -1.359 -2.276 -7.277 1.00 0.00 O ATOM 0 H SER A 30 -3.915 -5.107 -6.676 1.00 0.00 H new ATOM 0 HA SER A 30 -1.106 -4.840 -6.844 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.896 -3.442 -7.995 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.204 -2.666 -6.454 1.00 0.00 H new ATOM 0 HG SER A 30 -1.687 -1.480 -7.745 1.00 0.00 H new ATOM 384 N VAL A 31 -0.341 -4.513 -4.518 1.00 0.00 N ATOM 385 CA VAL A 31 0.187 -4.245 -3.186 1.00 0.00 C ATOM 386 C VAL A 31 1.276 -3.179 -3.230 1.00 0.00 C ATOM 387 O VAL A 31 1.972 -3.029 -4.235 1.00 0.00 O ATOM 388 CB VAL A 31 0.760 -5.522 -2.542 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.304 -6.227 -1.715 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.321 -6.450 -3.609 1.00 0.00 C ATOM 0 H VAL A 31 0.281 -5.056 -5.117 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.646 -3.884 -2.582 1.00 0.00 H new ATOM 0 HB VAL A 31 1.574 -5.238 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.119 -7.127 -1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.653 -5.560 -0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.142 -6.500 -2.357 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.722 -7.347 -3.137 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.528 -6.728 -4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.116 -5.940 -4.153 1.00 0.00 H new ATOM 400 N ARG A 32 1.418 -2.440 -2.135 1.00 0.00 N ATOM 401 CA ARG A 32 2.422 -1.386 -2.049 1.00 0.00 C ATOM 402 C ARG A 32 3.335 -1.602 -0.845 1.00 0.00 C ATOM 403 O ARG A 32 2.868 -1.902 0.253 1.00 0.00 O ATOM 404 CB ARG A 32 1.747 -0.017 -1.951 1.00 0.00 C ATOM 405 CG ARG A 32 2.557 1.007 -1.172 1.00 0.00 C ATOM 406 CD ARG A 32 2.344 2.413 -1.711 1.00 0.00 C ATOM 407 NE ARG A 32 3.178 3.395 -1.023 1.00 0.00 N ATOM 408 CZ ARG A 32 4.482 3.529 -1.236 1.00 0.00 C ATOM 409 NH1 ARG A 32 5.098 2.749 -2.114 1.00 0.00 N ATOM 410 NH2 ARG A 32 5.173 4.446 -0.571 1.00 0.00 N ATOM 0 H ARG A 32 0.851 -2.551 -1.295 1.00 0.00 H new ATOM 0 HA ARG A 32 3.028 -1.421 -2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.568 0.363 -2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.773 -0.135 -1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.274 0.973 -0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.615 0.752 -1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.569 2.430 -2.777 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.295 2.688 -1.602 1.00 0.00 H new ATOM 0 HE ARG A 32 2.735 4.011 -0.342 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.570 2.044 -2.628 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.100 2.854 -2.275 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.703 5.049 0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.174 4.548 -0.735 1.00 0.00 H new ATOM 424 N GLN A 33 4.637 -1.448 -1.062 1.00 0.00 N ATOM 425 CA GLN A 33 5.615 -1.628 0.005 1.00 0.00 C ATOM 426 C GLN A 33 6.074 -0.282 0.555 1.00 0.00 C ATOM 427 O GLN A 33 6.241 0.683 -0.194 1.00 0.00 O ATOM 428 CB GLN A 33 6.819 -2.421 -0.506 1.00 0.00 C ATOM 429 CG GLN A 33 7.764 -2.869 0.596 1.00 0.00 C ATOM 430 CD GLN A 33 8.394 -4.219 0.311 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.489 -4.642 -0.841 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.830 -4.903 1.363 1.00 0.00 N ATOM 0 H GLN A 33 5.039 -1.199 -1.966 1.00 0.00 H new ATOM 0 HA GLN A 33 5.138 -2.186 0.811 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.463 -3.298 -1.047 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.370 -1.809 -1.220 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.550 -2.124 0.720 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.219 -2.918 1.539 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.731 -4.514 2.301 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.264 -5.817 1.233 1.00 0.00 H new ATOM 441 N LEU A 34 6.276 -0.222 1.866 1.00 0.00 N ATOM 442 CA LEU A 34 6.716 1.007 2.518 1.00 0.00 C ATOM 443 C LEU A 34 8.216 0.972 2.791 1.00 0.00 C ATOM 444 O LEU A 34 8.842 -0.088 2.819 1.00 0.00 O ATOM 445 CB LEU A 34 5.952 1.216 3.826 1.00 0.00 C ATOM 446 CG LEU A 34 4.535 1.774 3.695 1.00 0.00 C ATOM 447 CD1 LEU A 34 3.990 2.174 5.057 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.515 2.960 2.741 1.00 0.00 C ATOM 0 H LEU A 34 6.142 -1.010 2.499 1.00 0.00 H new ATOM 0 HA LEU A 34 6.507 1.840 1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.898 0.261 4.348 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.530 1.892 4.457 1.00 0.00 H new ATOM 0 HG LEU A 34 3.894 0.993 3.286 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.980 2.569 4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.967 1.302 5.710 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.631 2.939 5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.498 3.345 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.170 3.744 3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.862 2.642 1.758 1.00 0.00 H new ATOM 460 N PRO A 35 8.808 2.157 3.000 1.00 0.00 N ATOM 461 CA PRO A 35 10.242 2.288 3.278 1.00 0.00 C ATOM 462 C PRO A 35 10.617 1.748 4.654 1.00 0.00 C ATOM 463 O PRO A 35 11.758 1.887 5.096 1.00 0.00 O ATOM 464 CB PRO A 35 10.479 3.799 3.214 1.00 0.00 C ATOM 465 CG PRO A 35 9.156 4.404 3.535 1.00 0.00 C ATOM 466 CD PRO A 35 8.124 3.461 2.981 1.00 0.00 C ATOM 0 HA PRO A 35 10.848 1.717 2.574 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.241 4.111 3.929 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.825 4.104 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.034 4.527 4.611 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.061 5.393 3.088 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.221 3.450 3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.823 3.742 1.972 1.00 0.00 H new ATOM 474 N CYS A 36 9.651 1.131 5.326 1.00 0.00 N ATOM 475 CA CYS A 36 9.879 0.569 6.652 1.00 0.00 C ATOM 476 C CYS A 36 9.749 -0.951 6.628 1.00 0.00 C ATOM 477 O CYS A 36 9.682 -1.594 7.674 1.00 0.00 O ATOM 478 CB CYS A 36 8.889 1.161 7.657 1.00 0.00 C ATOM 479 SG CYS A 36 7.169 1.221 7.059 1.00 0.00 S ATOM 0 H CYS A 36 8.702 1.007 4.974 1.00 0.00 H new ATOM 0 HA CYS A 36 10.893 0.825 6.958 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.923 0.573 8.574 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.209 2.171 7.914 1.00 0.00 H new ATOM 0 HG CYS A 36 6.457 0.341 7.697 1.00 0.00 H new ATOM 484 N ASN A 37 9.716 -1.518 5.426 1.00 0.00 N ATOM 485 CA ASN A 37 9.594 -2.962 5.266 1.00 0.00 C ATOM 486 C ASN A 37 8.174 -3.426 5.574 1.00 0.00 C ATOM 487 O ASN A 37 7.964 -4.538 6.059 1.00 0.00 O ATOM 488 CB ASN A 37 10.587 -3.683 6.180 1.00 0.00 C ATOM 489 CG ASN A 37 11.826 -2.853 6.457 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.379 -2.223 5.555 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.268 -2.850 7.709 1.00 0.00 N ATOM 0 H ASN A 37 9.772 -1.000 4.549 1.00 0.00 H new ATOM 0 HA ASN A 37 9.820 -3.207 4.228 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.098 -3.926 7.123 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.881 -4.627 5.720 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.098 -2.311 7.956 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.778 -3.387 8.424 1.00 0.00 H new ATOM 498 N HIS A 38 7.201 -2.566 5.287 1.00 0.00 N ATOM 499 CA HIS A 38 5.800 -2.888 5.532 1.00 0.00 C ATOM 500 C HIS A 38 4.976 -2.731 4.258 1.00 0.00 C ATOM 501 O HIS A 38 5.000 -1.680 3.616 1.00 0.00 O ATOM 502 CB HIS A 38 5.234 -1.991 6.633 1.00 0.00 C ATOM 503 CG HIS A 38 5.746 -2.325 8.000 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.198 -1.372 8.888 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.876 -3.516 8.631 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.585 -1.962 10.005 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.399 -3.263 9.875 1.00 0.00 N ATOM 0 H HIS A 38 7.357 -1.642 4.885 1.00 0.00 H new ATOM 0 HA HIS A 38 5.743 -3.927 5.855 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.478 -0.953 6.406 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.147 -2.070 6.632 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.617 -4.485 8.230 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.985 -1.465 10.876 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.610 -3.966 10.584 1.00 0.00 H new ATOM 515 N LEU A 39 4.247 -3.781 3.897 1.00 0.00 N ATOM 516 CA LEU A 39 3.416 -3.761 2.698 1.00 0.00 C ATOM 517 C LEU A 39 1.965 -3.444 3.047 1.00 0.00 C ATOM 518 O LEU A 39 1.525 -3.666 4.176 1.00 0.00 O ATOM 519 CB LEU A 39 3.497 -5.106 1.974 1.00 0.00 C ATOM 520 CG LEU A 39 4.700 -5.300 1.052 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.078 -6.771 0.970 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.405 -4.746 -0.334 1.00 0.00 C ATOM 0 H LEU A 39 4.214 -4.658 4.418 1.00 0.00 H new ATOM 0 HA LEU A 39 3.791 -2.978 2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.506 -5.899 2.722 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.589 -5.234 1.385 1.00 0.00 H new ATOM 0 HG LEU A 39 5.545 -4.751 1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.937 -6.890 0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.332 -7.137 1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.236 -7.342 0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.273 -4.893 -0.977 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.547 -5.266 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.184 -3.681 -0.261 1.00 0.00 H new ATOM 534 N PHE A 40 1.226 -2.927 2.071 1.00 0.00 N ATOM 535 CA PHE A 40 -0.176 -2.581 2.275 1.00 0.00 C ATOM 536 C PHE A 40 -0.925 -2.543 0.946 1.00 0.00 C ATOM 537 O PHE A 40 -0.370 -2.152 -0.081 1.00 0.00 O ATOM 538 CB PHE A 40 -0.292 -1.227 2.978 1.00 0.00 C ATOM 539 CG PHE A 40 0.553 -1.119 4.215 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.928 -0.978 4.121 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.028 -1.158 5.472 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.707 -0.880 5.258 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.746 -1.060 6.613 1.00 0.00 C ATOM 544 CZ PHE A 40 2.116 -0.919 6.505 1.00 0.00 C ATOM 0 H PHE A 40 1.575 -2.738 1.131 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.626 -3.349 2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.005 -0.439 2.282 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.335 -1.053 3.244 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.396 -0.944 3.148 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.099 -1.266 5.562 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.778 -0.773 5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.281 -1.094 7.587 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.724 -0.839 7.394 1.00 0.00 H new ATOM 554 N HIS A 41 -2.189 -2.953 0.975 1.00 0.00 N ATOM 555 CA HIS A 41 -3.016 -2.966 -0.227 1.00 0.00 C ATOM 556 C HIS A 41 -2.984 -1.609 -0.923 1.00 0.00 C ATOM 557 O HIS A 41 -3.096 -0.567 -0.278 1.00 0.00 O ATOM 558 CB HIS A 41 -4.457 -3.339 0.124 1.00 0.00 C ATOM 559 CG HIS A 41 -4.648 -4.798 0.402 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.356 -5.271 1.486 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.220 -5.891 -0.272 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.354 -6.592 1.468 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.671 -6.993 0.410 1.00 0.00 N ATOM 0 H HIS A 41 -2.663 -3.280 1.817 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.611 -3.714 -0.909 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.769 -2.767 0.998 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.110 -3.046 -0.698 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.633 -5.895 -1.178 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.829 -7.235 2.194 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.506 -7.964 0.144 1.00 0.00 H new ATOM 571 N ASP A 42 -2.829 -1.630 -2.242 1.00 0.00 N ATOM 572 CA ASP A 42 -2.782 -0.402 -3.027 1.00 0.00 C ATOM 573 C ASP A 42 -4.088 0.376 -2.897 1.00 0.00 C ATOM 574 O ASP A 42 -4.198 1.507 -3.370 1.00 0.00 O ATOM 575 CB ASP A 42 -2.508 -0.720 -4.497 1.00 0.00 C ATOM 576 CG ASP A 42 -2.530 0.518 -5.372 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.785 1.472 -5.068 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.294 0.533 -6.360 1.00 0.00 O ATOM 0 H ASP A 42 -2.734 -2.485 -2.791 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.971 0.216 -2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.537 -1.206 -4.585 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.253 -1.429 -4.857 1.00 0.00 H new ATOM 583 N SER A 43 -5.076 -0.239 -2.253 1.00 0.00 N ATOM 584 CA SER A 43 -6.376 0.394 -2.065 1.00 0.00 C ATOM 585 C SER A 43 -6.606 0.736 -0.597 1.00 0.00 C ATOM 586 O SER A 43 -7.591 1.387 -0.246 1.00 0.00 O ATOM 587 CB SER A 43 -7.491 -0.525 -2.568 1.00 0.00 C ATOM 588 OG SER A 43 -8.768 0.033 -2.309 1.00 0.00 O ATOM 0 H SER A 43 -5.000 -1.174 -1.853 1.00 0.00 H new ATOM 0 HA SER A 43 -6.390 1.319 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.374 -0.692 -3.639 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.411 -1.498 -2.083 1.00 0.00 H new ATOM 0 HG SER A 43 -8.698 0.687 -1.582 1.00 0.00 H new ATOM 594 N CYS A 44 -5.691 0.291 0.258 1.00 0.00 N ATOM 595 CA CYS A 44 -5.793 0.548 1.690 1.00 0.00 C ATOM 596 C CYS A 44 -4.779 1.602 2.126 1.00 0.00 C ATOM 597 O CYS A 44 -5.046 2.400 3.026 1.00 0.00 O ATOM 598 CB CYS A 44 -5.573 -0.744 2.478 1.00 0.00 C ATOM 599 SG CYS A 44 -6.889 -1.984 2.256 1.00 0.00 S ATOM 0 H CYS A 44 -4.870 -0.249 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.795 0.925 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.621 -1.182 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.492 -0.501 3.538 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.357 -3.133 1.963 1.00 0.00 H new ATOM 604 N ILE A 45 -3.616 1.599 1.484 1.00 0.00 N ATOM 605 CA ILE A 45 -2.564 2.554 1.804 1.00 0.00 C ATOM 606 C ILE A 45 -2.742 3.851 1.022 1.00 0.00 C ATOM 607 O ILE A 45 -2.644 4.944 1.580 1.00 0.00 O ATOM 608 CB ILE A 45 -1.168 1.976 1.506 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.135 2.553 2.476 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.771 2.266 0.066 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.486 2.337 3.931 1.00 0.00 C ATOM 0 H ILE A 45 -3.379 0.945 0.738 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.642 2.762 2.871 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.202 0.895 1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.835 2.099 2.273 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.032 3.622 2.290 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.218 1.851 -0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.495 1.811 -0.610 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.751 3.344 -0.096 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.290 2.772 4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.441 2.815 4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.561 1.268 4.133 1.00 0.00 H new ATOM 623 N VAL A 46 -3.006 3.723 -0.274 1.00 0.00 N ATOM 624 CA VAL A 46 -3.202 4.884 -1.133 1.00 0.00 C ATOM 625 C VAL A 46 -4.030 5.954 -0.431 1.00 0.00 C ATOM 626 O VAL A 46 -3.602 7.097 -0.267 1.00 0.00 O ATOM 627 CB VAL A 46 -3.896 4.496 -2.452 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.780 5.632 -2.945 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.866 4.116 -3.505 1.00 0.00 C ATOM 0 H VAL A 46 -3.089 2.826 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.212 5.283 -1.356 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.529 3.628 -2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.262 5.339 -3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.541 5.852 -2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.171 6.520 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.375 3.845 -4.430 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.205 4.963 -3.689 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.280 3.268 -3.151 1.00 0.00 H new ATOM 639 N PRO A 47 -5.245 5.577 -0.005 1.00 0.00 N ATOM 640 CA PRO A 47 -6.159 6.490 0.688 1.00 0.00 C ATOM 641 C PRO A 47 -5.671 6.847 2.088 1.00 0.00 C ATOM 642 O PRO A 47 -6.146 7.806 2.695 1.00 0.00 O ATOM 643 CB PRO A 47 -7.464 5.695 0.763 1.00 0.00 C ATOM 644 CG PRO A 47 -7.042 4.267 0.707 1.00 0.00 C ATOM 645 CD PRO A 47 -5.819 4.231 -0.167 1.00 0.00 C ATOM 0 HA PRO A 47 -6.254 7.444 0.169 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.007 5.911 1.683 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.128 5.944 -0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.821 3.886 1.704 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.834 3.642 0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.121 3.456 0.150 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.074 4.025 -1.207 1.00 0.00 H new ATOM 653 N TRP A 48 -4.720 6.070 2.594 1.00 0.00 N ATOM 654 CA TRP A 48 -4.168 6.305 3.923 1.00 0.00 C ATOM 655 C TRP A 48 -3.094 7.387 3.882 1.00 0.00 C ATOM 656 O TRP A 48 -3.208 8.413 4.554 1.00 0.00 O ATOM 657 CB TRP A 48 -3.583 5.011 4.491 1.00 0.00 C ATOM 658 CG TRP A 48 -2.938 5.189 5.832 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.604 5.325 6.088 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.601 5.248 7.100 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.397 5.465 7.440 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.605 5.422 8.082 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.937 5.172 7.502 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.907 5.520 9.438 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.234 5.270 8.848 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.224 5.443 9.803 1.00 0.00 C ATOM 0 H TRP A 48 -4.315 5.272 2.104 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.976 6.645 4.570 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.376 4.268 4.573 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.847 4.616 3.791 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.826 5.323 5.339 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.490 5.582 7.892 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.723 5.039 6.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.129 5.652 10.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.263 5.212 9.169 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.489 5.517 10.847 1.00 0.00 H new ATOM 677 N LEU A 49 -2.053 7.153 3.091 1.00 0.00 N ATOM 678 CA LEU A 49 -0.959 8.109 2.963 1.00 0.00 C ATOM 679 C LEU A 49 -1.479 9.479 2.540 1.00 0.00 C ATOM 680 O LEU A 49 -0.918 10.508 2.914 1.00 0.00 O ATOM 681 CB LEU A 49 0.068 7.605 1.948 1.00 0.00 C ATOM 682 CG LEU A 49 0.449 6.128 2.055 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.452 5.756 0.974 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.011 5.821 3.435 1.00 0.00 C ATOM 0 H LEU A 49 -1.943 6.309 2.528 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.480 8.208 3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.321 7.787 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.974 8.202 2.051 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.450 5.529 1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.711 4.701 1.066 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.014 5.938 -0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.351 6.362 1.088 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.277 4.765 3.493 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.899 6.429 3.610 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.261 6.048 4.192 1.00 0.00 H new ATOM 696 N GLU A 50 -2.556 9.482 1.761 1.00 0.00 N ATOM 697 CA GLU A 50 -3.153 10.726 1.289 1.00 0.00 C ATOM 698 C GLU A 50 -3.840 11.468 2.432 1.00 0.00 C ATOM 699 O GLU A 50 -4.359 12.568 2.247 1.00 0.00 O ATOM 700 CB GLU A 50 -4.159 10.444 0.172 1.00 0.00 C ATOM 701 CG GLU A 50 -3.511 10.055 -1.147 1.00 0.00 C ATOM 702 CD GLU A 50 -4.512 9.955 -2.281 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.544 10.656 -2.224 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.264 9.176 -3.225 1.00 0.00 O ATOM 0 H GLU A 50 -3.033 8.638 1.444 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.354 11.356 0.898 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.827 9.643 0.489 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.775 11.330 0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.749 10.791 -1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.003 9.098 -1.030 1.00 0.00 H new ATOM 711 N GLN A 51 -3.839 10.856 3.612 1.00 0.00 N ATOM 712 CA GLN A 51 -4.464 11.458 4.784 1.00 0.00 C ATOM 713 C GLN A 51 -3.454 11.620 5.916 1.00 0.00 C ATOM 714 O GLN A 51 -3.447 12.635 6.614 1.00 0.00 O ATOM 715 CB GLN A 51 -5.642 10.603 5.255 1.00 0.00 C ATOM 716 CG GLN A 51 -6.934 10.882 4.504 1.00 0.00 C ATOM 717 CD GLN A 51 -8.166 10.643 5.354 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.072 10.465 6.569 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.332 10.637 4.718 1.00 0.00 N ATOM 0 H GLN A 51 -3.413 9.945 3.782 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.830 12.446 4.503 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.385 9.550 5.140 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.805 10.777 6.319 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.932 11.915 4.156 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.979 10.248 3.619 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.364 10.789 3.710 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.196 10.481 5.238 1.00 0.00 H new ATOM 728 N HIS A 52 -2.603 10.615 6.092 1.00 0.00 N ATOM 729 CA HIS A 52 -1.588 10.647 7.139 1.00 0.00 C ATOM 730 C HIS A 52 -0.187 10.707 6.537 1.00 0.00 C ATOM 731 O HIS A 52 0.747 11.207 7.163 1.00 0.00 O ATOM 732 CB HIS A 52 -1.716 9.418 8.040 1.00 0.00 C ATOM 733 CG HIS A 52 -3.132 9.070 8.381 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.718 9.397 9.586 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.081 8.421 7.666 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.966 8.962 9.598 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.211 8.367 8.445 1.00 0.00 N ATOM 0 H HIS A 52 -2.596 9.768 5.523 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.746 11.545 7.736 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.250 8.565 7.546 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.162 9.594 8.962 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.970 8.020 6.669 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.666 9.074 10.412 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.096 7.937 8.176 1.00 0.00 H new ATOM 745 N ASP A 53 -0.050 10.194 5.319 1.00 0.00 N ATOM 746 CA ASP A 53 1.237 10.190 4.632 1.00 0.00 C ATOM 747 C ASP A 53 2.287 9.445 5.450 1.00 0.00 C ATOM 748 O ASP A 53 3.466 9.797 5.432 1.00 0.00 O ATOM 749 CB ASP A 53 1.702 11.623 4.366 1.00 0.00 C ATOM 750 CG ASP A 53 2.571 11.729 3.129 1.00 0.00 C ATOM 751 OD1 ASP A 53 3.771 11.395 3.216 1.00 0.00 O ATOM 752 OD2 ASP A 53 2.051 12.146 2.073 1.00 0.00 O ATOM 0 H ASP A 53 -0.813 9.776 4.787 1.00 0.00 H new ATOM 0 HA ASP A 53 1.111 9.675 3.680 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.832 12.269 4.251 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.258 11.988 5.230 1.00 0.00 H new ATOM 757 N SER A 54 1.850 8.414 6.166 1.00 0.00 N ATOM 758 CA SER A 54 2.752 7.621 6.994 1.00 0.00 C ATOM 759 C SER A 54 2.284 6.171 7.073 1.00 0.00 C ATOM 760 O SER A 54 1.248 5.810 6.514 1.00 0.00 O ATOM 761 CB SER A 54 2.842 8.217 8.401 1.00 0.00 C ATOM 762 OG SER A 54 3.065 9.615 8.349 1.00 0.00 O ATOM 0 H SER A 54 0.877 8.108 6.190 1.00 0.00 H new ATOM 0 HA SER A 54 3.740 7.641 6.534 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.920 8.013 8.946 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.651 7.737 8.952 1.00 0.00 H new ATOM 0 HG SER A 54 2.244 10.067 8.063 1.00 0.00 H new ATOM 768 N CYS A 55 3.056 5.344 7.770 1.00 0.00 N ATOM 769 CA CYS A 55 2.723 3.933 7.923 1.00 0.00 C ATOM 770 C CYS A 55 1.666 3.737 9.005 1.00 0.00 C ATOM 771 O CYS A 55 1.829 4.158 10.151 1.00 0.00 O ATOM 772 CB CYS A 55 3.977 3.127 8.267 1.00 0.00 C ATOM 773 SG CYS A 55 3.692 1.333 8.407 1.00 0.00 S ATOM 0 H CYS A 55 3.917 5.627 8.238 1.00 0.00 H new ATOM 0 HA CYS A 55 2.318 3.576 6.976 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.732 3.306 7.501 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.385 3.494 9.209 1.00 0.00 H new ATOM 0 HG CYS A 55 2.917 0.940 7.440 1.00 0.00 H new ATOM 778 N PRO A 56 0.555 3.083 8.636 1.00 0.00 N ATOM 779 CA PRO A 56 -0.551 2.816 9.561 1.00 0.00 C ATOM 780 C PRO A 56 -0.181 1.787 10.624 1.00 0.00 C ATOM 781 O PRO A 56 -1.017 1.392 11.437 1.00 0.00 O ATOM 782 CB PRO A 56 -1.652 2.269 8.648 1.00 0.00 C ATOM 783 CG PRO A 56 -0.926 1.694 7.481 1.00 0.00 C ATOM 784 CD PRO A 56 0.293 2.554 7.287 1.00 0.00 C ATOM 0 HA PRO A 56 -0.842 3.707 10.117 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.247 1.511 9.156 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.338 3.058 8.338 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.646 0.657 7.668 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.553 1.700 6.590 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.137 1.976 6.911 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.110 3.354 6.570 1.00 0.00 H new ATOM 792 N VAL A 57 1.077 1.358 10.614 1.00 0.00 N ATOM 793 CA VAL A 57 1.558 0.377 11.579 1.00 0.00 C ATOM 794 C VAL A 57 2.603 0.985 12.507 1.00 0.00 C ATOM 795 O VAL A 57 2.401 1.068 13.719 1.00 0.00 O ATOM 796 CB VAL A 57 2.165 -0.852 10.875 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.757 -1.813 11.895 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.116 -1.548 10.021 1.00 0.00 C ATOM 0 H VAL A 57 1.782 1.675 9.948 1.00 0.00 H new ATOM 0 HA VAL A 57 0.695 0.061 12.166 1.00 0.00 H new ATOM 0 HB VAL A 57 2.968 -0.515 10.220 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.181 -2.675 11.380 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.540 -1.307 12.460 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.975 -2.147 12.577 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.562 -2.414 9.531 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.290 -1.874 10.653 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.744 -0.856 9.266 1.00 0.00 H new ATOM 808 N CYS A 58 3.722 1.411 11.931 1.00 0.00 N ATOM 809 CA CYS A 58 4.801 2.012 12.705 1.00 0.00 C ATOM 810 C CYS A 58 4.834 3.525 12.507 1.00 0.00 C ATOM 811 O CYS A 58 5.496 4.245 13.256 1.00 0.00 O ATOM 812 CB CYS A 58 6.146 1.405 12.303 1.00 0.00 C ATOM 813 SG CYS A 58 6.660 1.798 10.600 1.00 0.00 S ATOM 0 H CYS A 58 3.905 1.351 10.929 1.00 0.00 H new ATOM 0 HA CYS A 58 4.617 1.804 13.759 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.912 1.758 12.993 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.091 0.322 12.414 1.00 0.00 H new ATOM 0 HG CYS A 58 5.650 1.647 9.796 1.00 0.00 H new ATOM 818 N ARG A 59 4.117 4.000 11.494 1.00 0.00 N ATOM 819 CA ARG A 59 4.065 5.426 11.197 1.00 0.00 C ATOM 820 C ARG A 59 5.466 5.985 10.968 1.00 0.00 C ATOM 821 O ARG A 59 5.844 7.001 11.552 1.00 0.00 O ATOM 822 CB ARG A 59 3.383 6.182 12.339 1.00 0.00 C ATOM 823 CG ARG A 59 1.965 5.711 12.620 1.00 0.00 C ATOM 824 CD ARG A 59 0.980 6.278 11.610 1.00 0.00 C ATOM 825 NE ARG A 59 0.431 7.561 12.042 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.589 7.678 12.885 1.00 0.00 C ATOM 827 NH1 ARG A 59 -1.167 6.594 13.386 1.00 0.00 N ATOM 828 NH2 ARG A 59 -1.032 8.880 13.230 1.00 0.00 N ATOM 0 H ARG A 59 3.564 3.418 10.865 1.00 0.00 H new ATOM 0 HA ARG A 59 3.485 5.560 10.284 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.980 6.071 13.244 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.363 7.245 12.099 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.930 4.622 12.592 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.672 6.014 13.625 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.478 6.402 10.648 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.167 5.568 11.459 1.00 0.00 H new ATOM 0 HE ARG A 59 0.854 8.414 11.676 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.828 5.668 13.124 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.950 6.686 14.033 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.589 9.716 12.848 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.815 8.968 13.877 1.00 0.00 H new ATOM 842 N LYS A 60 6.232 5.315 10.114 1.00 0.00 N ATOM 843 CA LYS A 60 7.591 5.744 9.806 1.00 0.00 C ATOM 844 C LYS A 60 7.586 6.873 8.780 1.00 0.00 C ATOM 845 O LYS A 60 7.247 6.664 7.615 1.00 0.00 O ATOM 846 CB LYS A 60 8.413 4.565 9.279 1.00 0.00 C ATOM 847 CG LYS A 60 9.157 3.808 10.365 1.00 0.00 C ATOM 848 CD LYS A 60 10.548 4.377 10.588 1.00 0.00 C ATOM 849 CE LYS A 60 11.026 4.140 12.012 1.00 0.00 C ATOM 850 NZ LYS A 60 12.402 4.666 12.231 1.00 0.00 N ATOM 0 H LYS A 60 5.935 4.472 9.623 1.00 0.00 H new ATOM 0 HA LYS A 60 8.046 6.114 10.725 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.750 3.876 8.756 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.132 4.933 8.547 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.591 3.854 11.295 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.233 2.756 10.090 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.246 3.918 9.888 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.543 5.447 10.378 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.339 4.619 12.710 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.007 3.072 12.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.691 4.485 13.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.062 4.191 11.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.415 5.690 12.050 1.00 0.00 H new ATOM 864 N SER A 61 7.966 8.068 9.221 1.00 0.00 N ATOM 865 CA SER A 61 8.003 9.230 8.341 1.00 0.00 C ATOM 866 C SER A 61 8.401 8.827 6.924 1.00 0.00 C ATOM 867 O SER A 61 9.493 8.304 6.698 1.00 0.00 O ATOM 868 CB SER A 61 8.983 10.274 8.880 1.00 0.00 C ATOM 869 OG SER A 61 8.777 11.533 8.265 1.00 0.00 O ATOM 0 H SER A 61 8.252 8.257 10.182 1.00 0.00 H new ATOM 0 HA SER A 61 7.003 9.662 8.310 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.861 10.369 9.959 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.006 9.942 8.703 1.00 0.00 H new ATOM 0 HG SER A 61 9.415 12.183 8.628 1.00 0.00 H new ATOM 875 N LEU A 62 7.507 9.073 5.973 1.00 0.00 N ATOM 876 CA LEU A 62 7.763 8.737 4.577 1.00 0.00 C ATOM 877 C LEU A 62 8.262 9.954 3.806 1.00 0.00 C ATOM 878 O LEU A 62 7.894 10.165 2.650 1.00 0.00 O ATOM 879 CB LEU A 62 6.492 8.190 3.922 1.00 0.00 C ATOM 880 CG LEU A 62 5.770 7.079 4.684 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.410 6.802 4.061 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.614 5.814 4.710 1.00 0.00 C ATOM 0 H LEU A 62 6.598 9.504 6.143 1.00 0.00 H new ATOM 0 HA LEU A 62 8.538 7.971 4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.796 9.017 3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.750 7.816 2.931 1.00 0.00 H new ATOM 0 HG LEU A 62 5.616 7.410 5.711 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.910 6.008 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.803 7.707 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.541 6.492 3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.084 5.034 5.257 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.800 5.479 3.689 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.564 6.021 5.203 1.00 0.00 H new