USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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: P 23 ASN : amide:sc= 0.076 K(o=0.96,f=-3.9!) USER MOD Set 1.2: P 30 THR OG1 : rot 180:sc= 0.887 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.216 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0.883 K(o=0.88,f=-0.1) USER MOD Single : P 12 GLN : amide:sc= 1.22 K(o=1.2,f=-4.5!) USER MOD Single : P 14 GLN : amide:sc= 0.787 K(o=0.79,f=-0.0078) USER MOD Single : P 19 THR OG1 : rot 160:sc= 0.641 USER MOD Single : P 21 GLN : amide:sc= 0.938 K(o=0.94,f=-0.055) USER MOD Single : P 24 HIS : no HD1:sc= -0.0328 X(o=-0.033,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -121:sc= 0 (180deg=-0.0235) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.98 USER MOD Single : P 39 ASN : amide:sc=-0.00684 K(o=-0.0068,f=-0.87) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.830 4.669 10.103 1.00 0.00 N ATOM 159 CA PHE P 8 -2.415 5.187 8.795 1.00 0.00 C ATOM 160 C PHE P 8 -1.827 6.603 8.924 1.00 0.00 C ATOM 161 O PHE P 8 -2.053 7.293 9.923 1.00 0.00 O ATOM 162 CB PHE P 8 -3.612 5.227 7.832 1.00 0.00 C ATOM 163 CG PHE P 8 -4.303 3.895 7.617 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.804 2.988 6.663 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.418 3.546 8.402 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.408 1.728 6.510 1.00 0.00 C ATOM 167 CE2 PHE P 8 -6.012 2.280 8.260 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.500 1.369 7.321 1.00 0.00 C ATOM 0 HA PHE P 8 -1.649 4.519 8.402 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.342 5.941 8.213 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.271 5.603 6.867 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -2.958 3.260 6.049 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.818 4.252 9.115 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -4.034 1.036 5.770 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.860 2.008 8.871 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.946 0.390 7.221 1.00 0.00 H new ATOM 178 N THR P 9 -1.116 7.061 7.893 1.00 0.00 N ATOM 179 CA THR P 9 -0.659 8.456 7.751 1.00 0.00 C ATOM 180 C THR P 9 -1.593 9.244 6.841 1.00 0.00 C ATOM 181 O THR P 9 -2.288 8.672 5.996 1.00 0.00 O ATOM 182 CB THR P 9 0.782 8.588 7.219 1.00 0.00 C ATOM 183 OG1 THR P 9 0.825 8.452 5.814 1.00 0.00 O ATOM 184 CG2 THR P 9 1.746 7.575 7.824 1.00 0.00 C ATOM 0 H THR P 9 -0.833 6.466 7.115 1.00 0.00 H new ATOM 0 HA THR P 9 -0.673 8.866 8.761 1.00 0.00 H new ATOM 0 HB THR P 9 1.102 9.586 7.517 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.751 8.542 5.505 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.741 7.725 7.405 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.783 7.709 8.905 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.404 6.566 7.595 1.00 0.00 H new ATOM 192 N SER P 10 -1.550 10.573 6.937 1.00 0.00 N ATOM 193 CA SER P 10 -2.322 11.473 6.073 1.00 0.00 C ATOM 194 C SER P 10 -2.058 11.285 4.575 1.00 0.00 C ATOM 195 O SER P 10 -2.902 11.687 3.774 1.00 0.00 O ATOM 196 CB SER P 10 -2.027 12.931 6.420 1.00 0.00 C ATOM 197 OG SER P 10 -2.080 13.152 7.824 1.00 0.00 O ATOM 0 H SER P 10 -0.974 11.062 7.622 1.00 0.00 H new ATOM 0 HA SER P 10 -3.365 11.218 6.262 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.041 13.203 6.044 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.748 13.578 5.921 1.00 0.00 H new ATOM 0 HG SER P 10 -1.885 14.093 8.015 1.00 0.00 H new ATOM 203 N GLN P 11 -0.926 10.676 4.186 1.00 0.00 N ATOM 204 CA GLN P 11 -0.574 10.392 2.795 1.00 0.00 C ATOM 205 C GLN P 11 -0.974 8.972 2.361 1.00 0.00 C ATOM 206 O GLN P 11 -1.483 8.809 1.254 1.00 0.00 O ATOM 207 CB GLN P 11 0.924 10.660 2.593 1.00 0.00 C ATOM 208 CG GLN P 11 1.332 10.634 1.110 1.00 0.00 C ATOM 209 CD GLN P 11 0.648 11.717 0.268 1.00 0.00 C ATOM 210 OE1 GLN P 11 0.621 12.891 0.618 1.00 0.00 O ATOM 211 NE2 GLN P 11 0.068 11.388 -0.866 1.00 0.00 N ATOM 0 H GLN P 11 -0.217 10.362 4.849 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.145 11.059 2.149 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.177 11.631 3.019 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.500 9.913 3.138 1.00 0.00 H new ATOM 0 HG2 GLN P 11 2.413 10.756 1.037 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.093 9.656 0.693 1.00 0.00 H new ATOM 0 HE21 GLN P 11 0.076 10.418 -1.180 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -0.390 12.103 -1.431 1.00 0.00 H new ATOM 220 N GLN P 12 -0.826 7.954 3.221 1.00 0.00 N ATOM 221 CA GLN P 12 -1.252 6.574 2.915 1.00 0.00 C ATOM 222 C GLN P 12 -2.746 6.520 2.574 1.00 0.00 C ATOM 223 O GLN P 12 -3.154 5.875 1.607 1.00 0.00 O ATOM 224 CB GLN P 12 -0.989 5.666 4.123 1.00 0.00 C ATOM 225 CG GLN P 12 0.502 5.422 4.354 1.00 0.00 C ATOM 226 CD GLN P 12 0.761 4.621 5.626 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.019 4.664 6.596 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.828 3.864 5.664 1.00 0.00 N ATOM 0 H GLN P 12 -0.409 8.060 4.146 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.679 6.231 2.054 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.423 6.118 5.015 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.492 4.711 3.972 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.919 4.889 3.499 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.020 6.379 4.417 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.453 3.822 4.859 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.035 3.316 6.499 1.00 0.00 H new ATOM 237 N LEU P 13 -3.548 7.276 3.328 1.00 0.00 N ATOM 238 CA LEU P 13 -4.991 7.439 3.114 1.00 0.00 C ATOM 239 C LEU P 13 -5.342 7.971 1.713 1.00 0.00 C ATOM 240 O LEU P 13 -6.363 7.574 1.151 1.00 0.00 O ATOM 241 CB LEU P 13 -5.527 8.389 4.196 1.00 0.00 C ATOM 242 CG LEU P 13 -5.380 7.839 5.629 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.547 8.965 6.646 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.378 6.724 5.916 1.00 0.00 C ATOM 0 H LEU P 13 -3.203 7.807 4.127 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.459 6.457 3.183 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -5.000 9.341 4.125 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.580 8.592 4.000 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.379 7.417 5.716 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.441 8.564 7.654 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.784 9.725 6.476 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.535 9.412 6.535 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.240 6.365 6.936 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.393 7.105 5.800 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.217 5.903 5.218 1.00 0.00 H new ATOM 256 N GLN P 14 -4.484 8.814 1.123 1.00 0.00 N ATOM 257 CA GLN P 14 -4.676 9.351 -0.232 1.00 0.00 C ATOM 258 C GLN P 14 -4.494 8.259 -1.292 1.00 0.00 C ATOM 259 O GLN P 14 -5.267 8.185 -2.245 1.00 0.00 O ATOM 260 CB GLN P 14 -3.710 10.509 -0.538 1.00 0.00 C ATOM 261 CG GLN P 14 -3.633 11.591 0.543 1.00 0.00 C ATOM 262 CD GLN P 14 -4.973 12.223 0.911 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.839 12.475 0.082 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.181 12.517 2.177 1.00 0.00 N ATOM 0 H GLN P 14 -3.632 9.145 1.575 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.697 9.730 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.712 10.099 -0.692 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.011 10.975 -1.476 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.193 11.157 1.441 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.957 12.376 0.204 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.465 12.310 2.873 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -6.059 12.952 2.462 1.00 0.00 H new ATOM 273 N GLU P 15 -3.503 7.382 -1.113 1.00 0.00 N ATOM 274 CA GLU P 15 -3.249 6.268 -2.035 1.00 0.00 C ATOM 275 C GLU P 15 -4.356 5.206 -1.947 1.00 0.00 C ATOM 276 O GLU P 15 -4.759 4.644 -2.967 1.00 0.00 O ATOM 277 CB GLU P 15 -1.871 5.636 -1.775 1.00 0.00 C ATOM 278 CG GLU P 15 -0.705 6.620 -1.566 1.00 0.00 C ATOM 279 CD GLU P 15 -0.616 7.772 -2.590 1.00 0.00 C ATOM 280 OE1 GLU P 15 -0.889 7.561 -3.796 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.224 8.895 -2.187 1.00 0.00 O ATOM 0 H GLU P 15 -2.854 7.422 -0.327 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.252 6.674 -3.046 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.946 5.000 -0.893 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.626 4.987 -2.616 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.790 7.050 -0.568 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.230 6.060 -1.593 1.00 0.00 H new ATOM 288 N LEU P 16 -4.903 4.986 -0.747 1.00 0.00 N ATOM 289 CA LEU P 16 -6.030 4.088 -0.497 1.00 0.00 C ATOM 290 C LEU P 16 -7.317 4.607 -1.157 1.00 0.00 C ATOM 291 O LEU P 16 -7.939 3.879 -1.932 1.00 0.00 O ATOM 292 CB LEU P 16 -6.184 3.911 1.022 1.00 0.00 C ATOM 293 CG LEU P 16 -5.053 3.074 1.653 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.918 3.374 3.142 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.320 1.580 1.485 1.00 0.00 C ATOM 0 H LEU P 16 -4.563 5.442 0.100 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.836 3.115 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.208 4.893 1.495 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.141 3.433 1.231 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.130 3.343 1.138 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -4.114 2.771 3.563 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.690 4.431 3.281 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.854 3.135 3.648 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.508 1.012 1.939 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.260 1.321 1.972 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.383 1.339 0.424 1.00 0.00 H new ATOM 307 N GLU P 17 -7.688 5.877 -0.952 1.00 0.00 N ATOM 308 CA GLU P 17 -8.886 6.441 -1.604 1.00 0.00 C ATOM 309 C GLU P 17 -8.739 6.650 -3.122 1.00 0.00 C ATOM 310 O GLU P 17 -9.747 6.647 -3.830 1.00 0.00 O ATOM 311 CB GLU P 17 -9.399 7.698 -0.881 1.00 0.00 C ATOM 312 CG GLU P 17 -8.599 8.977 -1.148 1.00 0.00 C ATOM 313 CD GLU P 17 -9.244 10.186 -0.440 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.098 10.330 0.798 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.917 10.999 -1.121 1.00 0.00 O ATOM 0 H GLU P 17 -7.187 6.529 -0.349 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.655 5.675 -1.504 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.435 7.869 -1.174 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.399 7.506 0.192 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.574 8.850 -0.799 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.549 9.163 -2.221 1.00 0.00 H new ATOM 322 N ALA P 18 -7.512 6.770 -3.641 1.00 0.00 N ATOM 323 CA ALA P 18 -7.241 6.808 -5.080 1.00 0.00 C ATOM 324 C ALA P 18 -7.326 5.413 -5.727 1.00 0.00 C ATOM 325 O ALA P 18 -7.981 5.246 -6.756 1.00 0.00 O ATOM 326 CB ALA P 18 -5.874 7.460 -5.316 1.00 0.00 C ATOM 0 H ALA P 18 -6.672 6.844 -3.067 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.012 7.407 -5.563 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.666 7.492 -6.385 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.881 8.475 -4.918 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.102 6.878 -4.813 1.00 0.00 H new ATOM 332 N THR P 19 -6.729 4.384 -5.116 1.00 0.00 N ATOM 333 CA THR P 19 -6.761 3.007 -5.647 1.00 0.00 C ATOM 334 C THR P 19 -8.153 2.364 -5.513 1.00 0.00 C ATOM 335 O THR P 19 -8.558 1.555 -6.348 1.00 0.00 O ATOM 336 CB THR P 19 -5.622 2.182 -5.030 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.154 1.231 -5.963 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.985 1.460 -3.737 1.00 0.00 C ATOM 0 H THR P 19 -6.211 4.476 -4.242 1.00 0.00 H new ATOM 0 HA THR P 19 -6.582 3.035 -6.722 1.00 0.00 H new ATOM 0 HB THR P 19 -4.850 2.908 -4.775 1.00 0.00 H new ATOM 0 HG1 THR P 19 -4.254 0.938 -5.708 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.120 0.904 -3.375 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.288 2.189 -2.986 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.807 0.770 -3.924 1.00 0.00 H new ATOM 346 N PHE P 20 -8.949 2.826 -4.542 1.00 0.00 N ATOM 347 CA PHE P 20 -10.376 2.515 -4.383 1.00 0.00 C ATOM 348 C PHE P 20 -11.203 2.900 -5.624 1.00 0.00 C ATOM 349 O PHE P 20 -12.199 2.241 -5.920 1.00 0.00 O ATOM 350 CB PHE P 20 -10.882 3.232 -3.118 1.00 0.00 C ATOM 351 CG PHE P 20 -12.374 3.177 -2.821 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.072 1.952 -2.814 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.066 4.364 -2.504 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.445 1.915 -2.512 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.441 4.329 -2.206 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.131 3.104 -2.209 1.00 0.00 C ATOM 0 H PHE P 20 -8.603 3.453 -3.815 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.499 1.437 -4.276 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.354 2.813 -2.261 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.593 4.281 -3.189 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.548 1.035 -3.042 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.538 5.306 -2.490 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.973 0.973 -2.513 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.967 5.244 -1.975 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.186 3.077 -1.979 1.00 0.00 H new ATOM 366 N GLN P 21 -10.778 3.907 -6.400 1.00 0.00 N ATOM 367 CA GLN P 21 -11.488 4.323 -7.616 1.00 0.00 C ATOM 368 C GLN P 21 -11.359 3.308 -8.765 1.00 0.00 C ATOM 369 O GLN P 21 -12.325 3.094 -9.502 1.00 0.00 O ATOM 370 CB GLN P 21 -10.996 5.700 -8.093 1.00 0.00 C ATOM 371 CG GLN P 21 -11.048 6.825 -7.049 1.00 0.00 C ATOM 372 CD GLN P 21 -12.378 6.910 -6.308 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.453 6.996 -6.889 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.356 6.873 -4.994 1.00 0.00 N ATOM 0 H GLN P 21 -9.938 4.452 -6.204 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.542 4.380 -7.344 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -9.967 5.598 -8.439 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.593 6.000 -8.954 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.247 6.674 -6.325 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.856 7.777 -7.543 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.466 6.801 -4.501 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.229 6.916 -4.468 1.00 0.00 H new ATOM 383 N ARG P 22 -10.188 2.661 -8.911 1.00 0.00 N ATOM 384 CA ARG P 22 -9.954 1.602 -9.917 1.00 0.00 C ATOM 385 C ARG P 22 -10.420 0.220 -9.445 1.00 0.00 C ATOM 386 O ARG P 22 -10.768 -0.623 -10.271 1.00 0.00 O ATOM 387 CB ARG P 22 -8.479 1.574 -10.381 1.00 0.00 C ATOM 388 CG ARG P 22 -7.477 1.202 -9.274 1.00 0.00 C ATOM 389 CD ARG P 22 -6.111 0.749 -9.797 1.00 0.00 C ATOM 390 NE ARG P 22 -5.323 0.191 -8.682 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.467 -0.813 -8.704 1.00 0.00 C ATOM 392 NH1 ARG P 22 -4.062 -1.409 -9.786 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.972 -1.279 -7.601 1.00 0.00 N ATOM 0 H ARG P 22 -9.371 2.858 -8.332 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.570 1.857 -10.779 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.381 0.861 -11.199 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.216 2.554 -10.779 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.337 2.063 -8.620 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.904 0.405 -8.665 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.238 -0.000 -10.578 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.583 1.591 -10.245 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.457 0.640 -7.776 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.409 -1.106 -10.696 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.397 -2.180 -9.725 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -4.243 -0.870 -6.707 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.311 -2.055 -7.627 1.00 0.00 H new ATOM 407 N ASN P 23 -10.416 -0.012 -8.130 1.00 0.00 N ATOM 408 CA ASN P 23 -10.672 -1.314 -7.514 1.00 0.00 C ATOM 409 C ASN P 23 -11.500 -1.163 -6.229 1.00 0.00 C ATOM 410 O ASN P 23 -10.985 -0.741 -5.197 1.00 0.00 O ATOM 411 CB ASN P 23 -9.312 -1.989 -7.250 1.00 0.00 C ATOM 412 CG ASN P 23 -9.453 -3.453 -6.858 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.519 -3.944 -6.514 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.376 -4.201 -6.927 1.00 0.00 N ATOM 0 H ASN P 23 -10.229 0.722 -7.446 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.262 -1.941 -8.182 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.693 -1.914 -8.144 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.792 -1.452 -6.456 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.428 -5.193 -6.694 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.487 -3.790 -7.214 1.00 0.00 H new ATOM 421 N HIS P 24 -12.779 -1.540 -6.279 1.00 0.00 N ATOM 422 CA HIS P 24 -13.705 -1.436 -5.140 1.00 0.00 C ATOM 423 C HIS P 24 -13.639 -2.647 -4.188 1.00 0.00 C ATOM 424 O HIS P 24 -14.277 -2.631 -3.133 1.00 0.00 O ATOM 425 CB HIS P 24 -15.131 -1.190 -5.668 1.00 0.00 C ATOM 426 CG HIS P 24 -15.390 0.213 -6.179 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.406 1.056 -5.715 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.696 0.870 -7.158 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.290 2.200 -6.411 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.276 2.113 -7.288 1.00 0.00 N ATOM 0 H HIS P 24 -13.209 -1.930 -7.117 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.396 -0.587 -4.531 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.331 -1.897 -6.473 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.841 -1.407 -4.870 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.856 0.488 -7.720 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.922 3.066 -6.283 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.985 2.843 -7.939 1.00 0.00 H new ATOM 438 N TYR P 25 -12.894 -3.702 -4.540 1.00 0.00 N ATOM 439 CA TYR P 25 -12.826 -4.970 -3.796 1.00 0.00 C ATOM 440 C TYR P 25 -11.472 -5.700 -4.003 1.00 0.00 C ATOM 441 O TYR P 25 -11.434 -6.797 -4.573 1.00 0.00 O ATOM 442 CB TYR P 25 -14.063 -5.835 -4.142 1.00 0.00 C ATOM 443 CG TYR P 25 -14.454 -5.914 -5.615 1.00 0.00 C ATOM 444 CD1 TYR P 25 -15.355 -4.972 -6.151 1.00 0.00 C ATOM 445 CD2 TYR P 25 -13.944 -6.933 -6.445 1.00 0.00 C ATOM 446 CE1 TYR P 25 -15.714 -5.021 -7.512 1.00 0.00 C ATOM 447 CE2 TYR P 25 -14.301 -6.990 -7.807 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.185 -6.029 -8.345 1.00 0.00 C ATOM 449 OH TYR P 25 -15.536 -6.073 -9.661 1.00 0.00 O ATOM 0 H TYR P 25 -12.305 -3.699 -5.373 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.860 -4.762 -2.726 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.881 -6.848 -3.784 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.916 -5.448 -3.584 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.773 -4.207 -5.513 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -13.275 -7.675 -6.034 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -16.394 -4.287 -7.918 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -13.899 -7.768 -8.439 1.00 0.00 H new ATOM 0 HH TYR P 25 -15.084 -6.826 -10.095 1.00 0.00 H new ATOM 459 N PRO P 26 -10.335 -5.121 -3.558 1.00 0.00 N ATOM 460 CA PRO P 26 -9.015 -5.718 -3.751 1.00 0.00 C ATOM 461 C PRO P 26 -8.826 -7.016 -2.951 1.00 0.00 C ATOM 462 O PRO P 26 -9.403 -7.223 -1.879 1.00 0.00 O ATOM 463 CB PRO P 26 -8.008 -4.632 -3.366 1.00 0.00 C ATOM 464 CG PRO P 26 -8.766 -3.837 -2.308 1.00 0.00 C ATOM 465 CD PRO P 26 -10.206 -3.868 -2.828 1.00 0.00 C ATOM 0 HA PRO P 26 -8.875 -6.031 -4.786 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.085 -5.056 -2.971 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.734 -4.012 -4.220 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.682 -4.293 -1.322 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.389 -2.818 -2.221 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.920 -3.819 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.407 -3.015 -3.476 1.00 0.00 H new ATOM 473 N ASP P 27 -7.969 -7.881 -3.484 1.00 0.00 N ATOM 474 CA ASP P 27 -7.704 -9.257 -3.038 1.00 0.00 C ATOM 475 C ASP P 27 -6.270 -9.385 -2.502 1.00 0.00 C ATOM 476 O ASP P 27 -5.509 -8.427 -2.566 1.00 0.00 O ATOM 477 CB ASP P 27 -7.967 -10.210 -4.220 1.00 0.00 C ATOM 478 CG ASP P 27 -8.024 -11.704 -3.847 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.191 -12.034 -2.648 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.890 -12.552 -4.758 1.00 0.00 O ATOM 0 H ASP P 27 -7.400 -7.629 -4.293 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.368 -9.524 -2.216 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.910 -9.931 -4.690 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.185 -10.066 -4.965 1.00 0.00 H new ATOM 485 N MET P 28 -5.854 -10.556 -2.013 1.00 0.00 N ATOM 486 CA MET P 28 -4.504 -10.768 -1.461 1.00 0.00 C ATOM 487 C MET P 28 -3.364 -10.307 -2.394 1.00 0.00 C ATOM 488 O MET P 28 -2.302 -9.915 -1.914 1.00 0.00 O ATOM 489 CB MET P 28 -4.306 -12.244 -1.083 1.00 0.00 C ATOM 490 CG MET P 28 -4.337 -13.201 -2.289 1.00 0.00 C ATOM 491 SD MET P 28 -3.715 -14.869 -1.952 1.00 0.00 S ATOM 492 CE MET P 28 -1.933 -14.515 -1.998 1.00 0.00 C ATOM 0 H MET P 28 -6.442 -11.389 -1.987 1.00 0.00 H new ATOM 0 HA MET P 28 -4.445 -10.140 -0.572 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.351 -12.353 -0.568 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.084 -12.537 -0.378 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.363 -13.277 -2.648 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.748 -12.765 -3.096 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.461 -15.123 -2.770 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.777 -13.460 -2.222 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.490 -14.750 -1.030 1.00 0.00 H new ATOM 502 N SER P 29 -3.583 -10.317 -3.714 1.00 0.00 N ATOM 503 CA SER P 29 -2.596 -9.879 -4.708 1.00 0.00 C ATOM 504 C SER P 29 -2.637 -8.360 -4.937 1.00 0.00 C ATOM 505 O SER P 29 -1.592 -7.706 -4.975 1.00 0.00 O ATOM 506 CB SER P 29 -2.806 -10.614 -6.038 1.00 0.00 C ATOM 507 OG SER P 29 -2.742 -12.020 -5.847 1.00 0.00 O ATOM 0 H SER P 29 -4.461 -10.633 -4.127 1.00 0.00 H new ATOM 0 HA SER P 29 -1.612 -10.127 -4.309 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.773 -10.343 -6.461 1.00 0.00 H new ATOM 0 HB3 SER P 29 -2.046 -10.304 -6.755 1.00 0.00 H new ATOM 0 HG SER P 29 -2.880 -12.473 -6.705 1.00 0.00 H new ATOM 513 N THR P 30 -3.834 -7.773 -5.054 1.00 0.00 N ATOM 514 CA THR P 30 -4.024 -6.331 -5.304 1.00 0.00 C ATOM 515 C THR P 30 -3.871 -5.477 -4.047 1.00 0.00 C ATOM 516 O THR P 30 -3.321 -4.384 -4.124 1.00 0.00 O ATOM 517 CB THR P 30 -5.360 -6.023 -6.002 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.365 -6.956 -5.673 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.209 -6.058 -7.521 1.00 0.00 C ATOM 0 H THR P 30 -4.711 -8.288 -4.978 1.00 0.00 H new ATOM 0 HA THR P 30 -3.217 -6.056 -5.984 1.00 0.00 H new ATOM 0 HB THR P 30 -5.646 -5.030 -5.656 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.195 -6.720 -6.137 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.169 -5.837 -7.987 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.475 -5.314 -7.831 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.875 -7.048 -7.831 1.00 0.00 H new ATOM 527 N ARG P 31 -4.259 -5.973 -2.868 1.00 0.00 N ATOM 528 CA ARG P 31 -3.969 -5.341 -1.571 1.00 0.00 C ATOM 529 C ARG P 31 -2.465 -5.209 -1.322 1.00 0.00 C ATOM 530 O ARG P 31 -2.000 -4.138 -0.946 1.00 0.00 O ATOM 531 CB ARG P 31 -4.619 -6.147 -0.434 1.00 0.00 C ATOM 532 CG ARG P 31 -6.151 -6.024 -0.431 1.00 0.00 C ATOM 533 CD ARG P 31 -6.789 -6.602 0.834 1.00 0.00 C ATOM 534 NE ARG P 31 -6.556 -8.051 0.988 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.405 -9.042 0.818 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.596 -8.901 0.312 1.00 0.00 N ATOM 537 NH2 ARG P 31 -7.029 -10.232 1.171 1.00 0.00 N ATOM 0 H ARG P 31 -4.792 -6.839 -2.783 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.390 -4.336 -1.595 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.342 -7.197 -0.532 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.227 -5.801 0.523 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.427 -4.974 -0.524 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.554 -6.538 -1.303 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.391 -6.081 1.705 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.862 -6.413 0.812 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.611 -8.320 1.263 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.920 -7.979 0.020 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.205 -9.712 0.208 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -6.100 -10.377 1.567 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.662 -11.023 1.053 1.00 0.00 H new ATOM 551 N GLU P 32 -1.691 -6.263 -1.585 1.00 0.00 N ATOM 552 CA GLU P 32 -0.225 -6.197 -1.542 1.00 0.00 C ATOM 553 C GLU P 32 0.327 -5.195 -2.566 1.00 0.00 C ATOM 554 O GLU P 32 1.189 -4.390 -2.225 1.00 0.00 O ATOM 555 CB GLU P 32 0.401 -7.579 -1.792 1.00 0.00 C ATOM 556 CG GLU P 32 0.289 -8.498 -0.570 1.00 0.00 C ATOM 557 CD GLU P 32 0.952 -9.883 -0.762 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.552 -10.167 -1.828 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.909 -10.701 0.190 1.00 0.00 O ATOM 0 H GLU P 32 -2.057 -7.182 -1.833 1.00 0.00 H new ATOM 0 HA GLU P 32 0.045 -5.858 -0.542 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -0.090 -8.049 -2.644 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.451 -7.457 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.746 -8.003 0.287 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.765 -8.641 -0.331 1.00 0.00 H new ATOM 566 N GLU P 33 -0.204 -5.183 -3.793 1.00 0.00 N ATOM 567 CA GLU P 33 0.251 -4.289 -4.872 1.00 0.00 C ATOM 568 C GLU P 33 0.226 -2.802 -4.480 1.00 0.00 C ATOM 569 O GLU P 33 1.117 -2.062 -4.896 1.00 0.00 O ATOM 570 CB GLU P 33 -0.595 -4.537 -6.140 1.00 0.00 C ATOM 571 CG GLU P 33 -0.234 -3.652 -7.341 1.00 0.00 C ATOM 572 CD GLU P 33 -1.190 -3.909 -8.521 1.00 0.00 C ATOM 573 OE1 GLU P 33 -2.251 -3.240 -8.590 1.00 0.00 O ATOM 574 OE2 GLU P 33 -0.882 -4.762 -9.388 1.00 0.00 O ATOM 0 H GLU P 33 -0.969 -5.798 -4.071 1.00 0.00 H new ATOM 0 HA GLU P 33 1.296 -4.528 -5.071 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.488 -5.582 -6.432 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.645 -4.381 -5.895 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.282 -2.602 -7.051 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.792 -3.852 -7.649 1.00 0.00 H new ATOM 581 N ILE P 34 -0.736 -2.359 -3.659 1.00 0.00 N ATOM 582 CA ILE P 34 -0.787 -0.973 -3.158 1.00 0.00 C ATOM 583 C ILE P 34 0.044 -0.798 -1.877 1.00 0.00 C ATOM 584 O ILE P 34 0.646 0.254 -1.665 1.00 0.00 O ATOM 585 CB ILE P 34 -2.240 -0.438 -3.040 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.954 -0.720 -1.700 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.112 -0.980 -4.187 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.722 0.369 -0.642 1.00 0.00 C ATOM 0 H ILE P 34 -1.499 -2.946 -3.323 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.313 -0.339 -3.908 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.125 0.644 -3.097 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.024 -0.818 -1.881 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.609 -1.676 -1.307 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.126 -0.594 -4.087 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.695 -0.662 -5.143 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.133 -2.069 -4.145 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.252 0.106 0.273 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.656 0.451 -0.432 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.093 1.324 -1.015 1.00 0.00 H new ATOM 600 N ALA P 35 0.124 -1.830 -1.031 1.00 0.00 N ATOM 601 CA ALA P 35 0.836 -1.799 0.248 1.00 0.00 C ATOM 602 C ALA P 35 2.366 -1.706 0.076 1.00 0.00 C ATOM 603 O ALA P 35 3.072 -1.125 0.906 1.00 0.00 O ATOM 604 CB ALA P 35 0.447 -3.056 1.034 1.00 0.00 C ATOM 0 H ALA P 35 -0.315 -2.731 -1.222 1.00 0.00 H new ATOM 0 HA ALA P 35 0.546 -0.900 0.792 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.964 -3.060 1.994 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.630 -3.061 1.202 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.730 -3.942 0.466 1.00 0.00 H new ATOM 610 N VAL P 36 2.861 -2.261 -1.034 1.00 0.00 N ATOM 611 CA VAL P 36 4.276 -2.470 -1.371 1.00 0.00 C ATOM 612 C VAL P 36 5.098 -1.180 -1.458 1.00 0.00 C ATOM 613 O VAL P 36 6.283 -1.188 -1.117 1.00 0.00 O ATOM 614 CB VAL P 36 4.310 -3.294 -2.684 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.466 -3.015 -3.648 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.310 -4.791 -2.353 1.00 0.00 C ATOM 0 H VAL P 36 2.244 -2.600 -1.772 1.00 0.00 H new ATOM 0 HA VAL P 36 4.762 -3.014 -0.561 1.00 0.00 H new ATOM 0 HB VAL P 36 3.413 -2.973 -3.214 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.372 -3.656 -4.524 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.437 -1.970 -3.958 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.413 -3.219 -3.149 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.334 -5.368 -3.277 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.188 -5.031 -1.753 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.408 -5.040 -1.793 1.00 0.00 H new ATOM 626 N TRP P 37 4.481 -0.067 -1.861 1.00 0.00 N ATOM 627 CA TRP P 37 5.125 1.249 -2.002 1.00 0.00 C ATOM 628 C TRP P 37 4.565 2.312 -1.043 1.00 0.00 C ATOM 629 O TRP P 37 4.957 3.480 -1.108 1.00 0.00 O ATOM 630 CB TRP P 37 5.083 1.690 -3.471 1.00 0.00 C ATOM 631 CG TRP P 37 3.749 1.556 -4.127 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.277 0.423 -4.685 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.678 2.536 -4.245 1.00 0.00 C ATOM 634 NE1 TRP P 37 1.976 0.612 -5.087 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.543 1.898 -4.833 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.550 3.894 -3.891 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.325 2.570 -5.027 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.339 4.583 -4.097 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.226 3.923 -4.652 1.00 0.00 C ATOM 0 H TRP P 37 3.491 -0.052 -2.106 1.00 0.00 H new ATOM 0 HA TRP P 37 6.168 1.142 -1.703 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.399 2.731 -3.532 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.809 1.103 -4.033 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.836 -0.494 -4.799 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.401 -0.110 -5.520 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.391 4.413 -3.456 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.522 2.057 -5.457 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.264 5.626 -3.827 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.704 4.455 -4.790 1.00 0.00 H new ATOM 650 N THR P 38 3.677 1.913 -0.128 1.00 0.00 N ATOM 651 CA THR P 38 3.026 2.802 0.856 1.00 0.00 C ATOM 652 C THR P 38 3.425 2.507 2.301 1.00 0.00 C ATOM 653 O THR P 38 2.901 3.138 3.216 1.00 0.00 O ATOM 654 CB THR P 38 1.500 2.803 0.688 1.00 0.00 C ATOM 655 OG1 THR P 38 0.984 1.502 0.807 1.00 0.00 O ATOM 656 CG2 THR P 38 1.104 3.332 -0.688 1.00 0.00 C ATOM 0 H THR P 38 3.379 0.941 -0.044 1.00 0.00 H new ATOM 0 HA THR P 38 3.395 3.805 0.641 1.00 0.00 H new ATOM 0 HB THR P 38 1.094 3.445 1.470 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.867 1.113 -0.085 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.018 3.323 -0.783 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.470 4.352 -0.805 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.541 2.699 -1.461 1.00 0.00 H new ATOM 664 N ASN P 39 4.378 1.592 2.529 1.00 0.00 N ATOM 665 CA ASN P 39 4.813 1.129 3.856 1.00 0.00 C ATOM 666 C ASN P 39 3.668 0.526 4.706 1.00 0.00 C ATOM 667 O ASN P 39 3.557 0.771 5.910 1.00 0.00 O ATOM 668 CB ASN P 39 5.614 2.242 4.564 1.00 0.00 C ATOM 669 CG ASN P 39 6.471 1.744 5.722 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.762 0.564 5.876 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.941 2.640 6.561 1.00 0.00 N ATOM 0 H ASN P 39 4.885 1.138 1.769 1.00 0.00 H new ATOM 0 HA ASN P 39 5.488 0.284 3.718 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.257 2.734 3.834 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.920 2.995 4.936 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.543 2.350 7.332 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.704 3.625 6.441 1.00 0.00 H new ATOM 678 N LEU P 40 2.795 -0.246 4.053 1.00 0.00 N ATOM 679 CA LEU P 40 1.695 -1.004 4.661 1.00 0.00 C ATOM 680 C LEU P 40 1.897 -2.522 4.484 1.00 0.00 C ATOM 681 O LEU P 40 2.862 -2.979 3.866 1.00 0.00 O ATOM 682 CB LEU P 40 0.362 -0.531 4.033 1.00 0.00 C ATOM 683 CG LEU P 40 -0.040 0.925 4.324 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.337 1.252 3.585 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.274 1.145 5.817 1.00 0.00 C ATOM 0 H LEU P 40 2.837 -0.366 3.041 1.00 0.00 H new ATOM 0 HA LEU P 40 1.673 -0.817 5.735 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.426 -0.661 2.953 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.435 -1.185 4.386 1.00 0.00 H new ATOM 0 HG LEU P 40 0.772 1.570 3.990 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.623 2.284 3.791 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.187 1.124 2.513 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.127 0.582 3.924 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.557 2.183 5.992 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.073 0.488 6.161 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.641 0.921 6.366 1.00 0.00 H new ATOM 697 N THR P 41 0.959 -3.309 5.015 1.00 0.00 N ATOM 698 CA THR P 41 0.814 -4.752 4.750 1.00 0.00 C ATOM 699 C THR P 41 -0.620 -5.032 4.294 1.00 0.00 C ATOM 700 O THR P 41 -1.511 -4.210 4.517 1.00 0.00 O ATOM 701 CB THR P 41 1.236 -5.599 5.962 1.00 0.00 C ATOM 702 OG1 THR P 41 1.201 -6.966 5.620 1.00 0.00 O ATOM 703 CG2 THR P 41 0.348 -5.401 7.191 1.00 0.00 C ATOM 0 H THR P 41 0.255 -2.954 5.662 1.00 0.00 H new ATOM 0 HA THR P 41 1.490 -5.046 3.947 1.00 0.00 H new ATOM 0 HB THR P 41 2.242 -5.268 6.222 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.472 -7.504 6.393 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.707 -6.031 8.005 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.381 -4.356 7.499 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.678 -5.675 6.946 1.00 0.00 H new ATOM 711 N GLU P 42 -0.881 -6.173 3.653 1.00 0.00 N ATOM 712 CA GLU P 42 -2.183 -6.450 3.026 1.00 0.00 C ATOM 713 C GLU P 42 -3.354 -6.419 4.018 1.00 0.00 C ATOM 714 O GLU P 42 -4.461 -6.044 3.643 1.00 0.00 O ATOM 715 CB GLU P 42 -2.120 -7.760 2.228 1.00 0.00 C ATOM 716 CG GLU P 42 -2.344 -9.064 3.009 1.00 0.00 C ATOM 717 CD GLU P 42 -3.835 -9.429 3.142 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.513 -9.638 2.111 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.356 -9.546 4.275 1.00 0.00 O ATOM 0 H GLU P 42 -0.204 -6.929 3.552 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.389 -5.637 2.329 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.865 -7.709 1.434 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.144 -7.817 1.747 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.818 -9.877 2.509 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -1.908 -8.967 4.003 1.00 0.00 H new ATOM 726 N ALA P 43 -3.094 -6.730 5.290 1.00 0.00 N ATOM 727 CA ALA P 43 -4.071 -6.671 6.376 1.00 0.00 C ATOM 728 C ALA P 43 -4.518 -5.231 6.696 1.00 0.00 C ATOM 729 O ALA P 43 -5.705 -4.998 6.913 1.00 0.00 O ATOM 730 CB ALA P 43 -3.477 -7.371 7.604 1.00 0.00 C ATOM 0 H ALA P 43 -2.172 -7.038 5.600 1.00 0.00 H new ATOM 0 HA ALA P 43 -4.977 -7.189 6.062 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.193 -7.336 8.425 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.256 -8.410 7.359 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.559 -6.865 7.902 1.00 0.00 H new ATOM 736 N ARG P 44 -3.612 -4.241 6.651 1.00 0.00 N ATOM 737 CA ARG P 44 -3.949 -2.807 6.780 1.00 0.00 C ATOM 738 C ARG P 44 -4.893 -2.381 5.657 1.00 0.00 C ATOM 739 O ARG P 44 -5.918 -1.750 5.909 1.00 0.00 O ATOM 740 CB ARG P 44 -2.680 -1.932 6.738 1.00 0.00 C ATOM 741 CG ARG P 44 -1.700 -2.139 7.904 1.00 0.00 C ATOM 742 CD ARG P 44 -2.177 -1.447 9.184 1.00 0.00 C ATOM 743 NE ARG P 44 -1.245 -1.708 10.302 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.687 -0.832 11.121 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.879 0.450 11.029 1.00 0.00 N ATOM 746 NH2 ARG P 44 0.092 -1.234 12.082 1.00 0.00 N ATOM 0 H ARG P 44 -2.614 -4.411 6.523 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.440 -2.667 7.743 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.154 -2.129 5.804 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -2.981 -0.885 6.720 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.580 -3.206 8.092 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.719 -1.752 7.627 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.256 -0.373 9.014 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.174 -1.803 9.445 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.002 -2.686 10.462 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -1.485 0.824 10.299 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -0.424 1.082 11.687 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.275 -2.230 12.207 1.00 0.00 H new ATOM 0 HH22 ARG P 44 0.519 -0.554 12.710 1.00 0.00 H new ATOM 760 N VAL P 45 -4.585 -2.792 4.426 1.00 0.00 N ATOM 761 CA VAL P 45 -5.421 -2.514 3.247 1.00 0.00 C ATOM 762 C VAL P 45 -6.776 -3.222 3.365 1.00 0.00 C ATOM 763 O VAL P 45 -7.809 -2.594 3.149 1.00 0.00 O ATOM 764 CB VAL P 45 -4.694 -2.900 1.945 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.449 -2.378 0.719 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.272 -2.326 1.902 1.00 0.00 C ATOM 0 H VAL P 45 -3.745 -3.330 4.213 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.607 -1.441 3.208 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.651 -3.989 1.926 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -4.914 -2.664 -0.187 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.451 -2.806 0.699 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.520 -1.292 0.771 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.790 -2.619 0.969 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.317 -1.239 1.962 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.698 -2.712 2.744 1.00 0.00 H new ATOM 776 N ARG P 46 -6.800 -4.489 3.801 1.00 0.00 N ATOM 777 CA ARG P 46 -8.023 -5.271 4.051 1.00 0.00 C ATOM 778 C ARG P 46 -8.932 -4.578 5.072 1.00 0.00 C ATOM 779 O ARG P 46 -10.123 -4.426 4.819 1.00 0.00 O ATOM 780 CB ARG P 46 -7.621 -6.685 4.517 1.00 0.00 C ATOM 781 CG ARG P 46 -8.794 -7.677 4.524 1.00 0.00 C ATOM 782 CD ARG P 46 -8.469 -8.938 5.337 1.00 0.00 C ATOM 783 NE ARG P 46 -7.350 -9.730 4.776 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.335 -11.024 4.515 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.389 -11.787 4.603 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.219 -11.576 4.154 1.00 0.00 N ATOM 0 H ARG P 46 -5.947 -5.014 3.995 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.598 -5.347 3.128 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.836 -7.066 3.864 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.200 -6.624 5.520 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.677 -7.193 4.941 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.039 -7.958 3.500 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.223 -8.649 6.359 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.358 -9.566 5.389 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.493 -9.217 4.568 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.285 -11.389 4.886 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.318 -12.782 4.389 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.373 -11.012 4.076 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.187 -12.574 3.948 1.00 0.00 H new ATOM 800 N VAL P 47 -8.371 -4.096 6.184 1.00 0.00 N ATOM 801 CA VAL P 47 -9.093 -3.331 7.218 1.00 0.00 C ATOM 802 C VAL P 47 -9.657 -2.026 6.656 1.00 0.00 C ATOM 803 O VAL P 47 -10.832 -1.729 6.880 1.00 0.00 O ATOM 804 CB VAL P 47 -8.179 -3.065 8.433 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.773 -2.059 9.427 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.929 -4.366 9.203 1.00 0.00 C ATOM 0 H VAL P 47 -7.383 -4.226 6.400 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.938 -3.933 7.552 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.257 -2.652 8.023 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -8.082 -1.916 10.257 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.938 -1.106 8.925 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.722 -2.439 9.806 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.283 -4.165 10.058 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.879 -4.770 9.553 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.447 -5.090 8.547 1.00 0.00 H new ATOM 816 N TRP P 48 -8.866 -1.264 5.895 1.00 0.00 N ATOM 817 CA TRP P 48 -9.318 0.000 5.308 1.00 0.00 C ATOM 818 C TRP P 48 -10.459 -0.214 4.306 1.00 0.00 C ATOM 819 O TRP P 48 -11.508 0.416 4.420 1.00 0.00 O ATOM 820 CB TRP P 48 -8.140 0.721 4.648 1.00 0.00 C ATOM 821 CG TRP P 48 -8.417 2.151 4.298 1.00 0.00 C ATOM 822 CD1 TRP P 48 -8.108 3.220 5.067 1.00 0.00 C ATOM 823 CD2 TRP P 48 -9.063 2.694 3.104 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.490 4.381 4.424 1.00 0.00 N ATOM 825 CE2 TRP P 48 -9.077 4.118 3.206 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.625 2.130 1.940 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.606 4.939 2.199 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.183 2.941 0.934 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.181 4.340 1.065 1.00 0.00 C ATOM 0 H TRP P 48 -7.901 -1.504 5.670 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.710 0.624 6.111 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.282 0.682 5.319 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.861 0.184 3.742 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.634 3.173 6.037 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.354 5.318 4.804 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.627 1.057 1.818 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.572 6.014 2.294 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.616 2.485 0.056 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.621 4.955 0.294 1.00 0.00 H new ATOM 840 N PHE P 49 -10.306 -1.164 3.379 1.00 0.00 N ATOM 841 CA PHE P 49 -11.325 -1.497 2.378 1.00 0.00 C ATOM 842 C PHE P 49 -12.566 -2.182 2.971 1.00 0.00 C ATOM 843 O PHE P 49 -13.643 -2.079 2.381 1.00 0.00 O ATOM 844 CB PHE P 49 -10.689 -2.326 1.252 1.00 0.00 C ATOM 845 CG PHE P 49 -10.040 -1.468 0.181 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.735 -0.961 0.340 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.767 -1.143 -0.979 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.162 -0.144 -0.648 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.185 -0.343 -1.969 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.890 0.167 -1.806 1.00 0.00 C ATOM 0 H PHE P 49 -9.461 -1.730 3.301 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.697 -0.560 1.964 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -9.941 -2.994 1.678 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.453 -2.954 0.794 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.171 -1.203 1.229 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.774 -1.511 -1.105 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.163 0.244 -0.517 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.740 -0.116 -2.868 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.455 0.796 -2.568 1.00 0.00 H new ATOM 860 N LYS P 50 -12.463 -2.823 4.144 1.00 0.00 N ATOM 861 CA LYS P 50 -13.620 -3.324 4.910 1.00 0.00 C ATOM 862 C LYS P 50 -14.389 -2.175 5.574 1.00 0.00 C ATOM 863 O LYS P 50 -15.617 -2.140 5.505 1.00 0.00 O ATOM 864 CB LYS P 50 -13.148 -4.384 5.923 1.00 0.00 C ATOM 865 CG LYS P 50 -14.323 -5.035 6.675 1.00 0.00 C ATOM 866 CD LYS P 50 -13.896 -6.216 7.561 1.00 0.00 C ATOM 867 CE LYS P 50 -12.983 -5.783 8.717 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.672 -6.923 9.621 1.00 0.00 N ATOM 0 H LYS P 50 -11.567 -3.011 4.594 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.323 -3.802 4.228 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.581 -5.155 5.401 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.471 -3.921 6.641 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.811 -4.282 7.294 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.062 -5.380 5.952 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.784 -6.702 7.966 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.378 -6.956 6.950 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.057 -5.372 8.316 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.465 -4.988 9.285 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.054 -6.597 10.391 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.555 -7.299 10.022 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.190 -7.671 9.083 1.00 0.00 H new ATOM 882 N ASN P 51 -13.680 -1.198 6.146 1.00 0.00 N ATOM 883 CA ASN P 51 -14.294 0.012 6.706 1.00 0.00 C ATOM 884 C ASN P 51 -14.895 0.936 5.628 1.00 0.00 C ATOM 885 O ASN P 51 -15.946 1.534 5.857 1.00 0.00 O ATOM 886 CB ASN P 51 -13.259 0.760 7.568 1.00 0.00 C ATOM 887 CG ASN P 51 -13.139 0.178 8.964 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.812 0.595 9.895 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.296 -0.808 9.155 1.00 0.00 N ATOM 0 H ASN P 51 -12.664 -1.222 6.235 1.00 0.00 H new ATOM 0 HA ASN P 51 -15.132 -0.300 7.330 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.287 0.723 7.077 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.540 1.811 7.638 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -12.202 -1.227 10.080 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.734 -1.156 8.378 1.00 0.00 H new