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= -0.0988 K(o=0.78,f=-2.5!) USER MOD Set 1.2: P 30 THR OG1 : rot -160:sc= 0.878 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.325 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 1.24 K(o=1.2,f=-4.1!) USER MOD Single : P 14 GLN : amide:sc= 0.815 K(o=0.81,f=-0.028) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.675 USER MOD Single : P 21 GLN : amide:sc= 0.92 K(o=0.92,f=-0.046) USER MOD Single : P 24 HIS : no HD1:sc= -0.028 X(o=-0.028,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -124:sc= 0 (180deg=-0.03) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -96:sc= 1.09 USER MOD Single : P 39 ASN : amide:sc=-0.00768 K(o=-0.0077,f=-0.88) 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 -2.607 4.971 10.245 1.00 0.00 N ATOM 159 CA PHE P 8 -2.307 5.467 8.896 1.00 0.00 C ATOM 160 C PHE P 8 -1.835 6.930 8.896 1.00 0.00 C ATOM 161 O PHE P 8 -2.167 7.708 9.795 1.00 0.00 O ATOM 162 CB PHE P 8 -3.532 5.318 7.985 1.00 0.00 C ATOM 163 CG PHE P 8 -4.056 3.902 7.825 1.00 0.00 C ATOM 164 CD1 PHE P 8 -5.027 3.397 8.714 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.586 3.091 6.775 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.516 2.088 8.559 1.00 0.00 C ATOM 167 CE2 PHE P 8 -4.085 1.786 6.613 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.044 1.282 7.510 1.00 0.00 C ATOM 0 HA PHE P 8 -1.488 4.859 8.513 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.334 5.942 8.379 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.280 5.708 6.999 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.396 4.018 9.517 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.841 3.472 6.092 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.254 1.702 9.246 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.731 1.170 5.799 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.417 0.275 7.392 1.00 0.00 H new ATOM 178 N THR P 9 -1.103 7.324 7.853 1.00 0.00 N ATOM 179 CA THR P 9 -0.648 8.711 7.638 1.00 0.00 C ATOM 180 C THR P 9 -1.578 9.460 6.691 1.00 0.00 C ATOM 181 O THR P 9 -2.239 8.860 5.839 1.00 0.00 O ATOM 182 CB THR P 9 0.797 8.810 7.115 1.00 0.00 C ATOM 183 OG1 THR P 9 0.854 8.585 5.721 1.00 0.00 O ATOM 184 CG2 THR P 9 1.753 7.833 7.792 1.00 0.00 C ATOM 0 H THR P 9 -0.801 6.683 7.119 1.00 0.00 H new ATOM 0 HA THR P 9 -0.672 9.176 8.624 1.00 0.00 H new ATOM 0 HB THR P 9 1.116 9.825 7.353 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.783 8.656 5.416 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.753 7.956 7.377 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.778 8.032 8.863 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.412 6.812 7.620 1.00 0.00 H new ATOM 192 N SER P 10 -1.560 10.792 6.759 1.00 0.00 N ATOM 193 CA SER P 10 -2.310 11.663 5.846 1.00 0.00 C ATOM 194 C SER P 10 -1.899 11.532 4.370 1.00 0.00 C ATOM 195 O SER P 10 -2.597 12.075 3.514 1.00 0.00 O ATOM 196 CB SER P 10 -2.194 13.127 6.284 1.00 0.00 C ATOM 197 OG SER P 10 -2.404 13.278 7.682 1.00 0.00 O ATOM 0 H SER P 10 -1.019 11.304 7.456 1.00 0.00 H new ATOM 0 HA SER P 10 -3.345 11.328 5.909 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.207 13.508 6.021 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.923 13.728 5.740 1.00 0.00 H new ATOM 0 HG SER P 10 -2.321 14.224 7.925 1.00 0.00 H new ATOM 203 N GLN P 11 -0.816 10.806 4.054 1.00 0.00 N ATOM 204 CA GLN P 11 -0.390 10.465 2.691 1.00 0.00 C ATOM 205 C GLN P 11 -0.840 9.050 2.271 1.00 0.00 C ATOM 206 O GLN P 11 -1.332 8.877 1.156 1.00 0.00 O ATOM 207 CB GLN P 11 1.134 10.645 2.593 1.00 0.00 C ATOM 208 CG GLN P 11 1.638 10.555 1.145 1.00 0.00 C ATOM 209 CD GLN P 11 3.136 10.842 1.046 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.569 11.939 0.716 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.989 9.880 1.337 1.00 0.00 N ATOM 0 H GLN P 11 -0.192 10.428 4.766 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.877 11.140 1.987 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.411 11.612 3.013 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.628 9.882 3.196 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.432 9.560 0.750 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.090 11.265 0.525 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.646 8.960 1.614 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.992 10.055 1.285 1.00 0.00 H new ATOM 220 N GLN P 12 -0.748 8.046 3.155 1.00 0.00 N ATOM 221 CA GLN P 12 -1.182 6.663 2.871 1.00 0.00 C ATOM 222 C GLN P 12 -2.674 6.602 2.522 1.00 0.00 C ATOM 223 O GLN P 12 -3.076 5.946 1.559 1.00 0.00 O ATOM 224 CB GLN P 12 -0.932 5.777 4.098 1.00 0.00 C ATOM 225 CG GLN P 12 0.555 5.508 4.336 1.00 0.00 C ATOM 226 CD GLN P 12 0.797 4.733 5.627 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.071 4.839 6.606 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.828 3.925 5.672 1.00 0.00 N ATOM 0 H GLN P 12 -0.369 8.168 4.094 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.606 6.307 2.017 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.357 6.256 4.980 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.453 4.828 3.969 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.961 4.946 3.495 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.093 6.455 4.376 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.438 3.831 4.860 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.020 3.390 6.519 1.00 0.00 H new ATOM 237 N LEU P 13 -3.483 7.348 3.278 1.00 0.00 N ATOM 238 CA LEU P 13 -4.933 7.476 3.088 1.00 0.00 C ATOM 239 C LEU P 13 -5.319 7.974 1.685 1.00 0.00 C ATOM 240 O LEU P 13 -6.363 7.583 1.161 1.00 0.00 O ATOM 241 CB LEU P 13 -5.460 8.445 4.157 1.00 0.00 C ATOM 242 CG LEU P 13 -5.301 7.925 5.601 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.495 9.061 6.601 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.276 6.797 5.912 1.00 0.00 C ATOM 0 H LEU P 13 -3.138 7.898 4.065 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.382 6.488 3.187 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.935 9.396 4.063 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.515 8.643 3.966 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.289 7.529 5.690 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.380 8.677 7.615 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.751 9.836 6.420 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.494 9.482 6.484 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.129 6.462 6.939 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.298 7.156 5.790 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.100 5.965 5.230 1.00 0.00 H new ATOM 256 N GLN P 14 -4.466 8.791 1.058 1.00 0.00 N ATOM 257 CA GLN P 14 -4.692 9.309 -0.298 1.00 0.00 C ATOM 258 C GLN P 14 -4.533 8.205 -1.350 1.00 0.00 C ATOM 259 O GLN P 14 -5.342 8.108 -2.269 1.00 0.00 O ATOM 260 CB GLN P 14 -3.735 10.470 -0.627 1.00 0.00 C ATOM 261 CG GLN P 14 -3.625 11.547 0.458 1.00 0.00 C ATOM 262 CD GLN P 14 -4.955 12.176 0.871 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.873 12.374 0.085 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.095 12.527 2.131 1.00 0.00 N ATOM 0 H GLN P 14 -3.594 9.114 1.478 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.716 9.681 -0.325 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.742 10.061 -0.813 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.064 10.941 -1.553 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.157 11.109 1.339 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.961 12.335 0.103 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.336 12.366 2.793 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.963 12.960 2.446 1.00 0.00 H new ATOM 273 N GLU P 15 -3.526 7.340 -1.200 1.00 0.00 N ATOM 274 CA GLU P 15 -3.286 6.219 -2.119 1.00 0.00 C ATOM 275 C GLU P 15 -4.345 5.120 -1.968 1.00 0.00 C ATOM 276 O GLU P 15 -4.756 4.509 -2.957 1.00 0.00 O ATOM 277 CB GLU P 15 -1.871 5.649 -1.920 1.00 0.00 C ATOM 278 CG GLU P 15 -0.748 6.699 -1.984 1.00 0.00 C ATOM 279 CD GLU P 15 -0.801 7.613 -3.230 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.131 7.137 -4.343 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.486 8.820 -3.106 1.00 0.00 O ATOM 0 H GLU P 15 -2.852 7.396 -0.437 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.365 6.605 -3.135 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.827 5.147 -0.954 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.687 4.891 -2.682 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.796 7.320 -1.090 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.214 6.187 -1.964 1.00 0.00 H new ATOM 288 N LEU P 16 -4.847 4.927 -0.745 1.00 0.00 N ATOM 289 CA LEU P 16 -5.957 4.027 -0.443 1.00 0.00 C ATOM 290 C LEU P 16 -7.266 4.511 -1.087 1.00 0.00 C ATOM 291 O LEU P 16 -7.904 3.750 -1.815 1.00 0.00 O ATOM 292 CB LEU P 16 -6.077 3.900 1.082 1.00 0.00 C ATOM 293 CG LEU P 16 -4.950 3.059 1.707 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.785 3.393 3.184 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.251 1.566 1.573 1.00 0.00 C ATOM 0 H LEU P 16 -4.483 5.404 0.079 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.760 3.043 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.068 4.896 1.526 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.038 3.449 1.329 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.029 3.295 1.173 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.983 2.787 3.607 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.538 4.449 3.293 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.716 3.182 3.711 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.442 0.990 2.021 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.186 1.336 2.084 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.340 1.306 0.518 1.00 0.00 H new ATOM 307 N GLU P 17 -7.647 5.782 -0.914 1.00 0.00 N ATOM 308 CA GLU P 17 -8.871 6.291 -1.557 1.00 0.00 C ATOM 309 C GLU P 17 -8.750 6.546 -3.068 1.00 0.00 C ATOM 310 O GLU P 17 -9.769 6.570 -3.761 1.00 0.00 O ATOM 311 CB GLU P 17 -9.499 7.455 -0.786 1.00 0.00 C ATOM 312 CG GLU P 17 -8.921 8.858 -1.004 1.00 0.00 C ATOM 313 CD GLU P 17 -9.775 9.940 -0.300 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.672 9.604 0.517 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.575 11.144 -0.587 1.00 0.00 O ATOM 0 H GLU P 17 -7.142 6.465 -0.349 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.580 5.466 -1.496 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.559 7.488 -1.037 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.430 7.227 0.278 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.900 8.895 -0.624 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.872 9.070 -2.072 1.00 0.00 H new ATOM 322 N ALA P 18 -7.530 6.662 -3.601 1.00 0.00 N ATOM 323 CA ALA P 18 -7.269 6.687 -5.041 1.00 0.00 C ATOM 324 C ALA P 18 -7.381 5.286 -5.673 1.00 0.00 C ATOM 325 O ALA P 18 -8.075 5.122 -6.678 1.00 0.00 O ATOM 326 CB ALA P 18 -5.898 7.319 -5.301 1.00 0.00 C ATOM 0 H ALA P 18 -6.685 6.742 -3.035 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.034 7.297 -5.521 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.703 7.338 -6.373 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.887 8.337 -4.912 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.126 6.732 -4.802 1.00 0.00 H new ATOM 332 N THR P 19 -6.772 4.249 -5.080 1.00 0.00 N ATOM 333 CA THR P 19 -6.866 2.877 -5.619 1.00 0.00 C ATOM 334 C THR P 19 -8.270 2.276 -5.454 1.00 0.00 C ATOM 335 O THR P 19 -8.698 1.474 -6.283 1.00 0.00 O ATOM 336 CB THR P 19 -5.759 1.969 -5.061 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.567 0.888 -5.950 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.051 1.385 -3.682 1.00 0.00 C ATOM 0 H THR P 19 -6.211 4.329 -4.232 1.00 0.00 H new ATOM 0 HA THR P 19 -6.699 2.946 -6.694 1.00 0.00 H new ATOM 0 HB THR P 19 -4.877 2.602 -4.960 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.740 0.045 -5.482 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.216 0.758 -3.368 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.186 2.195 -2.965 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.959 0.784 -3.726 1.00 0.00 H new ATOM 346 N PHE P 20 -9.035 2.749 -4.464 1.00 0.00 N ATOM 347 CA PHE P 20 -10.464 2.460 -4.277 1.00 0.00 C ATOM 348 C PHE P 20 -11.311 2.845 -5.504 1.00 0.00 C ATOM 349 O PHE P 20 -12.329 2.207 -5.766 1.00 0.00 O ATOM 350 CB PHE P 20 -10.935 3.189 -3.005 1.00 0.00 C ATOM 351 CG PHE P 20 -12.423 3.166 -2.679 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.133 1.952 -2.609 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.097 4.374 -2.402 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.502 1.943 -2.284 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.468 4.367 -2.083 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.171 3.151 -2.023 1.00 0.00 C ATOM 0 H PHE P 20 -8.663 3.367 -3.743 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.600 1.385 -4.162 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.400 2.761 -2.157 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.626 4.231 -3.083 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.623 1.021 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.558 5.309 -2.435 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -15.039 1.007 -2.235 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.980 5.297 -1.884 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.223 3.145 -1.777 1.00 0.00 H new ATOM 366 N GLN P 21 -10.877 3.830 -6.304 1.00 0.00 N ATOM 367 CA GLN P 21 -11.590 4.239 -7.519 1.00 0.00 C ATOM 368 C GLN P 21 -11.460 3.219 -8.665 1.00 0.00 C ATOM 369 O GLN P 21 -12.437 2.973 -9.376 1.00 0.00 O ATOM 370 CB GLN P 21 -11.103 5.617 -8.002 1.00 0.00 C ATOM 371 CG GLN P 21 -11.132 6.743 -6.958 1.00 0.00 C ATOM 372 CD GLN P 21 -12.449 6.835 -6.194 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.535 6.904 -6.757 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.401 6.830 -4.881 1.00 0.00 N ATOM 0 H GLN P 21 -10.025 4.362 -6.126 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.644 4.294 -7.246 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.081 5.512 -8.367 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.715 5.920 -8.852 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.320 6.589 -6.248 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.944 7.694 -7.456 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.501 6.773 -4.404 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.263 6.883 -4.339 1.00 0.00 H new ATOM 383 N ARG P 22 -10.275 2.606 -8.838 1.00 0.00 N ATOM 384 CA ARG P 22 -10.033 1.558 -9.856 1.00 0.00 C ATOM 385 C ARG P 22 -10.441 0.159 -9.384 1.00 0.00 C ATOM 386 O ARG P 22 -10.772 -0.693 -10.211 1.00 0.00 O ATOM 387 CB ARG P 22 -8.574 1.581 -10.365 1.00 0.00 C ATOM 388 CG ARG P 22 -7.522 1.242 -9.294 1.00 0.00 C ATOM 389 CD ARG P 22 -6.133 0.954 -9.878 1.00 0.00 C ATOM 390 NE ARG P 22 -5.222 0.539 -8.795 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.323 -0.427 -8.789 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.971 -1.119 -9.831 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.735 -0.749 -7.682 1.00 0.00 N ATOM 0 H ARG P 22 -9.452 2.822 -8.275 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.683 1.799 -10.697 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.478 0.873 -11.188 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.358 2.570 -10.769 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.448 2.072 -8.591 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.857 0.374 -8.727 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.199 0.170 -10.633 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.744 1.843 -10.375 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.297 1.073 -7.929 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.399 -0.930 -10.737 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.266 -1.851 -9.743 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.967 -0.257 -6.819 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.039 -1.495 -7.672 1.00 0.00 H new ATOM 407 N ASN P 23 -10.412 -0.079 -8.072 1.00 0.00 N ATOM 408 CA ASN P 23 -10.641 -1.380 -7.452 1.00 0.00 C ATOM 409 C ASN P 23 -11.446 -1.213 -6.156 1.00 0.00 C ATOM 410 O ASN P 23 -10.903 -0.819 -5.127 1.00 0.00 O ATOM 411 CB ASN P 23 -9.269 -2.037 -7.205 1.00 0.00 C ATOM 412 CG ASN P 23 -9.387 -3.503 -6.823 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.442 -4.011 -6.467 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.299 -4.232 -6.912 1.00 0.00 N ATOM 0 H ASN P 23 -10.222 0.656 -7.390 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.229 -2.026 -8.104 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.659 -1.947 -8.104 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.749 -1.499 -6.412 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.331 -5.226 -6.684 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.422 -3.805 -7.209 1.00 0.00 H new ATOM 421 N HIS P 24 -12.743 -1.524 -6.195 1.00 0.00 N ATOM 422 CA HIS P 24 -13.650 -1.356 -5.050 1.00 0.00 C ATOM 423 C HIS P 24 -13.551 -2.509 -4.030 1.00 0.00 C ATOM 424 O HIS P 24 -14.089 -2.398 -2.928 1.00 0.00 O ATOM 425 CB HIS P 24 -15.091 -1.177 -5.564 1.00 0.00 C ATOM 426 CG HIS P 24 -15.399 0.170 -6.190 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.467 0.995 -5.820 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.727 0.768 -7.220 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.404 2.071 -6.624 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.369 1.960 -7.474 1.00 0.00 N ATOM 0 H HIS P 24 -13.200 -1.902 -7.025 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.344 -0.461 -4.508 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.295 -1.955 -6.300 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.777 -1.337 -4.732 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.860 0.381 -7.735 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -17.088 2.906 -6.591 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.104 2.642 -8.185 1.00 0.00 H new ATOM 438 N TYR P 25 -12.882 -3.614 -4.386 1.00 0.00 N ATOM 439 CA TYR P 25 -12.806 -4.852 -3.596 1.00 0.00 C ATOM 440 C TYR P 25 -11.482 -5.617 -3.851 1.00 0.00 C ATOM 441 O TYR P 25 -11.488 -6.709 -4.429 1.00 0.00 O ATOM 442 CB TYR P 25 -14.078 -5.701 -3.836 1.00 0.00 C ATOM 443 CG TYR P 25 -14.573 -5.809 -5.275 1.00 0.00 C ATOM 444 CD1 TYR P 25 -14.128 -6.847 -6.119 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.506 -4.872 -5.763 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.583 -6.926 -7.449 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.963 -4.944 -7.093 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.498 -5.972 -7.943 1.00 0.00 C ATOM 449 OH TYR P 25 -15.933 -6.055 -9.231 1.00 0.00 O ATOM 0 H TYR P 25 -12.361 -3.673 -5.261 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.782 -4.604 -2.535 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.889 -6.709 -3.466 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.883 -5.285 -3.230 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.435 -7.585 -5.743 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.873 -4.093 -5.112 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -14.231 -7.719 -8.093 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.668 -4.214 -7.463 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.560 -5.324 -9.412 1.00 0.00 H new ATOM 459 N PRO P 26 -10.321 -5.060 -3.446 1.00 0.00 N ATOM 460 CA PRO P 26 -9.010 -5.644 -3.730 1.00 0.00 C ATOM 461 C PRO P 26 -8.772 -6.986 -3.019 1.00 0.00 C ATOM 462 O PRO P 26 -9.295 -7.266 -1.936 1.00 0.00 O ATOM 463 CB PRO P 26 -7.988 -4.569 -3.349 1.00 0.00 C ATOM 464 CG PRO P 26 -8.705 -3.804 -2.241 1.00 0.00 C ATOM 465 CD PRO P 26 -10.156 -3.811 -2.716 1.00 0.00 C ATOM 0 HA PRO P 26 -8.924 -5.909 -4.784 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.052 -5.005 -3.000 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.744 -3.925 -4.194 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.593 -4.293 -1.273 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.319 -2.790 -2.133 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.845 -3.755 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.364 -2.953 -3.355 1.00 0.00 H new ATOM 473 N ASP P 27 -7.936 -7.810 -3.644 1.00 0.00 N ATOM 474 CA ASP P 27 -7.672 -9.218 -3.312 1.00 0.00 C ATOM 475 C ASP P 27 -6.251 -9.398 -2.753 1.00 0.00 C ATOM 476 O ASP P 27 -5.479 -8.445 -2.719 1.00 0.00 O ATOM 477 CB ASP P 27 -7.917 -10.066 -4.576 1.00 0.00 C ATOM 478 CG ASP P 27 -7.943 -11.586 -4.334 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.184 -12.022 -3.183 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.698 -12.348 -5.299 1.00 0.00 O ATOM 0 H ASP P 27 -7.388 -7.499 -4.446 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.348 -9.553 -2.525 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.866 -9.766 -5.020 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.139 -9.841 -5.305 1.00 0.00 H new ATOM 485 N MET P 28 -5.854 -10.607 -2.348 1.00 0.00 N ATOM 486 CA MET P 28 -4.519 -10.876 -1.782 1.00 0.00 C ATOM 487 C MET P 28 -3.349 -10.392 -2.665 1.00 0.00 C ATOM 488 O MET P 28 -2.273 -10.097 -2.151 1.00 0.00 O ATOM 489 CB MET P 28 -4.358 -12.376 -1.486 1.00 0.00 C ATOM 490 CG MET P 28 -4.363 -13.258 -2.748 1.00 0.00 C ATOM 491 SD MET P 28 -3.747 -14.945 -2.502 1.00 0.00 S ATOM 492 CE MET P 28 -1.965 -14.588 -2.474 1.00 0.00 C ATOM 0 H MET P 28 -6.448 -11.434 -2.401 1.00 0.00 H new ATOM 0 HA MET P 28 -4.468 -10.297 -0.860 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.424 -12.533 -0.947 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.164 -12.696 -0.826 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.382 -13.311 -3.133 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.758 -12.774 -3.514 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.462 -15.185 -3.235 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.803 -13.530 -2.678 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.560 -14.835 -1.493 1.00 0.00 H new ATOM 502 N SER P 29 -3.559 -10.294 -3.984 1.00 0.00 N ATOM 503 CA SER P 29 -2.565 -9.797 -4.940 1.00 0.00 C ATOM 504 C SER P 29 -2.606 -8.266 -5.062 1.00 0.00 C ATOM 505 O SER P 29 -1.574 -7.599 -4.975 1.00 0.00 O ATOM 506 CB SER P 29 -2.785 -10.471 -6.300 1.00 0.00 C ATOM 507 OG SER P 29 -1.752 -10.119 -7.206 1.00 0.00 O ATOM 0 H SER P 29 -4.440 -10.563 -4.423 1.00 0.00 H new ATOM 0 HA SER P 29 -1.571 -10.052 -4.572 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.813 -11.553 -6.175 1.00 0.00 H new ATOM 0 HB3 SER P 29 -3.751 -10.172 -6.708 1.00 0.00 H new ATOM 0 HG SER P 29 -1.908 -10.559 -8.067 1.00 0.00 H new ATOM 513 N THR P 30 -3.803 -7.679 -5.201 1.00 0.00 N ATOM 514 CA THR P 30 -3.986 -6.226 -5.381 1.00 0.00 C ATOM 515 C THR P 30 -3.841 -5.427 -4.087 1.00 0.00 C ATOM 516 O THR P 30 -3.275 -4.339 -4.115 1.00 0.00 O ATOM 517 CB THR P 30 -5.308 -5.879 -6.083 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.331 -6.810 -5.807 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.131 -5.858 -7.601 1.00 0.00 C ATOM 0 H THR P 30 -4.680 -8.200 -5.192 1.00 0.00 H new ATOM 0 HA THR P 30 -3.167 -5.925 -6.035 1.00 0.00 H new ATOM 0 HB THR P 30 -5.590 -4.898 -5.700 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.027 -6.744 -6.493 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.081 -5.610 -8.075 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.385 -5.110 -7.870 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.801 -6.839 -7.942 1.00 0.00 H new ATOM 527 N ARG P 31 -4.253 -5.958 -2.933 1.00 0.00 N ATOM 528 CA ARG P 31 -3.975 -5.365 -1.612 1.00 0.00 C ATOM 529 C ARG P 31 -2.472 -5.247 -1.348 1.00 0.00 C ATOM 530 O ARG P 31 -2.004 -4.192 -0.933 1.00 0.00 O ATOM 531 CB ARG P 31 -4.632 -6.204 -0.504 1.00 0.00 C ATOM 532 CG ARG P 31 -6.165 -6.102 -0.517 1.00 0.00 C ATOM 533 CD ARG P 31 -6.832 -6.744 0.704 1.00 0.00 C ATOM 534 NE ARG P 31 -6.493 -8.167 0.877 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.232 -9.226 0.625 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.387 -9.178 0.025 1.00 0.00 N ATOM 537 NH2 ARG P 31 -6.783 -10.382 1.007 1.00 0.00 N ATOM 0 H ARG P 31 -4.795 -6.821 -2.883 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.397 -4.360 -1.609 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.340 -7.247 -0.622 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.258 -5.876 0.466 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.451 -5.051 -0.566 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.545 -6.578 -1.421 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.537 -6.197 1.599 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.914 -6.645 0.612 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.559 -8.357 1.241 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.767 -8.282 -0.279 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.912 -10.037 -0.141 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -5.885 -10.447 1.485 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.329 -11.225 0.829 1.00 0.00 H new ATOM 551 N GLU P 32 -1.706 -6.298 -1.638 1.00 0.00 N ATOM 552 CA GLU P 32 -0.238 -6.245 -1.588 1.00 0.00 C ATOM 553 C GLU P 32 0.326 -5.215 -2.578 1.00 0.00 C ATOM 554 O GLU P 32 1.184 -4.421 -2.204 1.00 0.00 O ATOM 555 CB GLU P 32 0.378 -7.625 -1.880 1.00 0.00 C ATOM 556 CG GLU P 32 0.240 -8.601 -0.705 1.00 0.00 C ATOM 557 CD GLU P 32 0.903 -9.977 -0.950 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.533 -10.209 -2.012 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.831 -10.843 -0.043 1.00 0.00 O ATOM 0 H GLU P 32 -2.079 -7.207 -1.913 1.00 0.00 H new ATOM 0 HA GLU P 32 0.031 -5.940 -0.577 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -0.103 -8.053 -2.760 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.434 -7.502 -2.122 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.682 -8.149 0.183 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.819 -8.752 -0.493 1.00 0.00 H new ATOM 566 N GLU P 33 -0.188 -5.170 -3.812 1.00 0.00 N ATOM 567 CA GLU P 33 0.282 -4.255 -4.865 1.00 0.00 C ATOM 568 C GLU P 33 0.279 -2.784 -4.423 1.00 0.00 C ATOM 569 O GLU P 33 1.219 -2.064 -4.753 1.00 0.00 O ATOM 570 CB GLU P 33 -0.569 -4.431 -6.142 1.00 0.00 C ATOM 571 CG GLU P 33 -0.156 -3.527 -7.315 1.00 0.00 C ATOM 572 CD GLU P 33 -1.143 -3.654 -8.491 1.00 0.00 C ATOM 573 OE1 GLU P 33 -0.947 -4.530 -9.368 1.00 0.00 O ATOM 574 OE2 GLU P 33 -2.113 -2.856 -8.550 1.00 0.00 O ATOM 0 H GLU P 33 -0.952 -5.775 -4.114 1.00 0.00 H new ATOM 0 HA GLU P 33 1.319 -4.519 -5.075 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.508 -5.471 -6.463 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.613 -4.233 -5.898 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.115 -2.490 -6.981 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.847 -3.794 -7.648 1.00 0.00 H new ATOM 581 N ILE P 34 -0.725 -2.336 -3.658 1.00 0.00 N ATOM 582 CA ILE P 34 -0.784 -0.952 -3.151 1.00 0.00 C ATOM 583 C ILE P 34 0.039 -0.783 -1.864 1.00 0.00 C ATOM 584 O ILE P 34 0.627 0.275 -1.639 1.00 0.00 O ATOM 585 CB ILE P 34 -2.239 -0.423 -3.035 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.962 -0.735 -1.707 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.099 -0.957 -4.195 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.755 0.335 -0.628 1.00 0.00 C ATOM 0 H ILE P 34 -1.515 -2.915 -3.373 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.310 -0.313 -3.896 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.130 0.661 -3.074 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.029 -0.842 -1.901 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.609 -1.694 -1.328 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.116 -0.577 -4.099 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.676 -0.626 -5.144 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.115 -2.046 -4.165 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.292 0.048 0.276 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.692 0.426 -0.405 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.134 1.292 -0.987 1.00 0.00 H new ATOM 600 N ALA P 35 0.125 -1.826 -1.032 1.00 0.00 N ATOM 601 CA ALA P 35 0.834 -1.801 0.250 1.00 0.00 C ATOM 602 C ALA P 35 2.364 -1.707 0.081 1.00 0.00 C ATOM 603 O ALA P 35 3.065 -1.126 0.915 1.00 0.00 O ATOM 604 CB ALA P 35 0.443 -3.067 1.022 1.00 0.00 C ATOM 0 H ALA P 35 -0.305 -2.728 -1.235 1.00 0.00 H new ATOM 0 HA ALA P 35 0.544 -0.906 0.801 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.955 -3.079 1.984 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.635 -3.076 1.185 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.730 -3.947 0.447 1.00 0.00 H new ATOM 610 N VAL P 36 2.863 -2.259 -1.027 1.00 0.00 N ATOM 611 CA VAL P 36 4.282 -2.465 -1.357 1.00 0.00 C ATOM 612 C VAL P 36 5.099 -1.172 -1.444 1.00 0.00 C ATOM 613 O VAL P 36 6.284 -1.178 -1.103 1.00 0.00 O ATOM 614 CB VAL P 36 4.326 -3.297 -2.664 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.497 -3.030 -3.614 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.316 -4.793 -2.329 1.00 0.00 C ATOM 0 H VAL P 36 2.250 -2.597 -1.768 1.00 0.00 H new ATOM 0 HA VAL P 36 4.767 -3.004 -0.543 1.00 0.00 H new ATOM 0 HB VAL P 36 3.435 -2.974 -3.203 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.411 -3.675 -4.488 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.479 -1.987 -3.930 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.436 -3.238 -3.101 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.347 -5.373 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.186 -5.035 -1.719 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.408 -5.036 -1.778 1.00 0.00 H new ATOM 626 N TRP P 37 4.481 -0.058 -1.844 1.00 0.00 N ATOM 627 CA TRP P 37 5.122 1.260 -1.983 1.00 0.00 C ATOM 628 C TRP P 37 4.547 2.324 -1.036 1.00 0.00 C ATOM 629 O TRP P 37 4.924 3.496 -1.112 1.00 0.00 O ATOM 630 CB TRP P 37 5.099 1.693 -3.455 1.00 0.00 C ATOM 631 CG TRP P 37 3.781 1.542 -4.143 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.330 0.399 -4.698 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.714 2.519 -4.318 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.044 0.580 -5.151 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.604 1.870 -4.940 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.570 3.883 -3.997 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.398 2.535 -5.203 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.372 4.568 -4.277 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.284 3.896 -4.867 1.00 0.00 C ATOM 0 H TRP P 37 3.491 -0.044 -2.088 1.00 0.00 H new ATOM 0 HA TRP P 37 6.161 1.160 -1.670 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.404 2.738 -3.514 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.843 1.112 -3.999 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.893 -0.519 -4.775 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.484 -0.151 -5.590 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.389 4.410 -3.530 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.430 2.011 -5.656 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.287 5.618 -4.037 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.637 4.425 -5.061 1.00 0.00 H new ATOM 650 N THR P 38 3.665 1.922 -0.117 1.00 0.00 N ATOM 651 CA THR P 38 3.012 2.812 0.866 1.00 0.00 C ATOM 652 C THR P 38 3.402 2.507 2.314 1.00 0.00 C ATOM 653 O THR P 38 2.873 3.133 3.229 1.00 0.00 O ATOM 654 CB THR P 38 1.486 2.822 0.689 1.00 0.00 C ATOM 655 OG1 THR P 38 0.965 1.523 0.812 1.00 0.00 O ATOM 656 CG2 THR P 38 1.092 3.352 -0.691 1.00 0.00 C ATOM 0 H THR P 38 3.374 0.949 -0.028 1.00 0.00 H new ATOM 0 HA THR P 38 3.386 3.814 0.657 1.00 0.00 H new ATOM 0 HB THR P 38 1.081 3.471 1.465 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.863 1.126 -0.078 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.006 3.347 -0.786 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.462 4.371 -0.809 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.527 2.717 -1.463 1.00 0.00 H new ATOM 664 N ASN P 39 4.351 1.590 2.541 1.00 0.00 N ATOM 665 CA ASN P 39 4.788 1.124 3.867 1.00 0.00 C ATOM 666 C ASN P 39 3.647 0.516 4.718 1.00 0.00 C ATOM 667 O ASN P 39 3.537 0.761 5.922 1.00 0.00 O ATOM 668 CB ASN P 39 5.589 2.235 4.578 1.00 0.00 C ATOM 669 CG ASN P 39 6.450 1.732 5.730 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.742 0.553 5.878 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.921 2.625 6.573 1.00 0.00 N ATOM 0 H ASN P 39 4.855 1.135 1.780 1.00 0.00 H new ATOM 0 HA ASN P 39 5.463 0.280 3.723 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.229 2.732 3.849 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.895 2.985 4.956 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.524 2.332 7.342 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.683 3.610 6.458 1.00 0.00 H new ATOM 678 N LEU P 40 2.778 -0.264 4.069 1.00 0.00 N ATOM 679 CA LEU P 40 1.673 -1.019 4.678 1.00 0.00 C ATOM 680 C LEU P 40 1.857 -2.537 4.482 1.00 0.00 C ATOM 681 O LEU P 40 2.820 -2.995 3.860 1.00 0.00 O ATOM 682 CB LEU P 40 0.344 -0.526 4.060 1.00 0.00 C ATOM 683 CG LEU P 40 -0.033 0.937 4.350 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.332 1.282 3.623 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.251 1.172 5.843 1.00 0.00 C ATOM 0 H LEU P 40 2.826 -0.394 3.058 1.00 0.00 H new ATOM 0 HA LEU P 40 1.660 -0.845 5.754 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.397 -0.659 2.979 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.461 -1.166 4.421 1.00 0.00 H new ATOM 0 HG LEU P 40 0.789 1.565 4.006 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.600 2.319 3.828 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.195 1.148 2.550 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.129 0.626 3.972 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.516 2.216 6.012 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.058 0.531 6.198 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.665 0.937 6.386 1.00 0.00 H new ATOM 697 N THR P 41 0.911 -3.325 5.000 1.00 0.00 N ATOM 698 CA THR P 41 0.759 -4.764 4.707 1.00 0.00 C ATOM 699 C THR P 41 -0.664 -5.031 4.210 1.00 0.00 C ATOM 700 O THR P 41 -1.561 -4.216 4.436 1.00 0.00 O ATOM 701 CB THR P 41 1.150 -5.634 5.913 1.00 0.00 C ATOM 702 OG1 THR P 41 1.105 -6.996 5.548 1.00 0.00 O ATOM 703 CG2 THR P 41 0.240 -5.447 7.128 1.00 0.00 C ATOM 0 H THR P 41 0.208 -2.977 5.652 1.00 0.00 H new ATOM 0 HA THR P 41 1.450 -5.047 3.913 1.00 0.00 H new ATOM 0 HB THR P 41 2.154 -5.318 6.196 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.356 -7.549 6.317 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.578 -6.093 7.938 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.276 -4.407 7.453 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.784 -5.707 6.859 1.00 0.00 H new ATOM 711 N GLU P 42 -0.914 -6.153 3.534 1.00 0.00 N ATOM 712 CA GLU P 42 -2.209 -6.421 2.889 1.00 0.00 C ATOM 713 C GLU P 42 -3.390 -6.434 3.873 1.00 0.00 C ATOM 714 O GLU P 42 -4.497 -6.042 3.511 1.00 0.00 O ATOM 715 CB GLU P 42 -2.122 -7.700 2.047 1.00 0.00 C ATOM 716 CG GLU P 42 -2.152 -9.035 2.809 1.00 0.00 C ATOM 717 CD GLU P 42 -3.579 -9.543 3.110 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.424 -9.581 2.182 1.00 0.00 O ATOM 719 OE2 GLU P 42 -3.855 -9.935 4.267 1.00 0.00 O ATOM 0 H GLU P 42 -0.231 -6.901 3.416 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.422 -5.587 2.220 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.949 -7.696 1.336 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.201 -7.662 1.465 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.623 -9.789 2.226 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -1.611 -8.920 3.748 1.00 0.00 H new ATOM 726 N ALA P 43 -3.136 -6.791 5.136 1.00 0.00 N ATOM 727 CA ALA P 43 -4.118 -6.750 6.217 1.00 0.00 C ATOM 728 C ALA P 43 -4.565 -5.315 6.562 1.00 0.00 C ATOM 729 O ALA P 43 -5.754 -5.083 6.768 1.00 0.00 O ATOM 730 CB ALA P 43 -3.533 -7.472 7.436 1.00 0.00 C ATOM 0 H ALA P 43 -2.221 -7.124 5.439 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.022 -7.261 5.887 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.255 -7.450 8.253 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.312 -8.507 7.175 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.616 -6.973 7.749 1.00 0.00 H new ATOM 736 N ARG P 44 -3.652 -4.328 6.552 1.00 0.00 N ATOM 737 CA ARG P 44 -3.985 -2.895 6.706 1.00 0.00 C ATOM 738 C ARG P 44 -4.907 -2.425 5.591 1.00 0.00 C ATOM 739 O ARG P 44 -5.904 -1.763 5.860 1.00 0.00 O ATOM 740 CB ARG P 44 -2.715 -2.018 6.706 1.00 0.00 C ATOM 741 CG ARG P 44 -1.835 -2.145 7.957 1.00 0.00 C ATOM 742 CD ARG P 44 -2.565 -1.553 9.166 1.00 0.00 C ATOM 743 NE ARG P 44 -1.712 -1.474 10.367 1.00 0.00 N ATOM 744 CZ ARG P 44 -2.073 -0.956 11.529 1.00 0.00 C ATOM 745 NH1 ARG P 44 -3.270 -0.490 11.739 1.00 0.00 N ATOM 746 NH2 ARG P 44 -1.237 -0.883 12.523 1.00 0.00 N ATOM 0 H ARG P 44 -2.653 -4.501 6.436 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.492 -2.790 7.665 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.116 -2.274 5.832 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.012 -0.975 6.595 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.598 -3.193 8.141 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.889 -1.626 7.802 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.924 -0.555 8.915 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.442 -2.161 9.388 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.766 -1.850 10.295 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -3.966 -0.517 10.994 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -3.512 -0.098 12.649 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -0.284 -1.229 12.414 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -1.535 -0.480 13.411 1.00 0.00 H new ATOM 760 N VAL P 45 -4.609 -2.819 4.352 1.00 0.00 N ATOM 761 CA VAL P 45 -5.449 -2.502 3.187 1.00 0.00 C ATOM 762 C VAL P 45 -6.822 -3.161 3.337 1.00 0.00 C ATOM 763 O VAL P 45 -7.842 -2.495 3.180 1.00 0.00 O ATOM 764 CB VAL P 45 -4.766 -2.916 1.869 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.524 -2.357 0.660 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.321 -2.407 1.809 1.00 0.00 C ATOM 0 H VAL P 45 -3.780 -3.367 4.124 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.587 -1.422 3.146 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.771 -4.006 1.838 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.022 -2.663 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.544 -2.741 0.661 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.546 -1.269 0.716 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.866 -2.715 0.868 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.315 -1.319 1.876 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.753 -2.825 2.640 1.00 0.00 H new ATOM 776 N ARG P 46 -6.873 -4.437 3.738 1.00 0.00 N ATOM 777 CA ARG P 46 -8.122 -5.181 3.964 1.00 0.00 C ATOM 778 C ARG P 46 -8.998 -4.531 5.042 1.00 0.00 C ATOM 779 O ARG P 46 -10.192 -4.345 4.824 1.00 0.00 O ATOM 780 CB ARG P 46 -7.779 -6.644 4.296 1.00 0.00 C ATOM 781 CG ARG P 46 -8.904 -7.599 3.886 1.00 0.00 C ATOM 782 CD ARG P 46 -8.471 -9.052 4.099 1.00 0.00 C ATOM 783 NE ARG P 46 -9.412 -9.980 3.446 1.00 0.00 N ATOM 784 CZ ARG P 46 -9.406 -11.299 3.530 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.504 -11.947 4.211 1.00 0.00 N ATOM 786 NH2 ARG P 46 -10.314 -12.002 2.915 1.00 0.00 N ATOM 0 H ARG P 46 -6.036 -4.992 3.918 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.719 -5.156 3.052 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.858 -6.926 3.785 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.593 -6.740 5.366 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.799 -7.390 4.471 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.163 -7.439 2.839 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -7.469 -9.200 3.697 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -8.421 -9.269 5.166 1.00 0.00 H new ATOM 0 HE ARG P 46 -10.143 -9.561 2.870 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -7.771 -11.436 4.702 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.531 -12.966 4.253 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -11.035 -11.535 2.365 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -10.304 -13.020 2.984 1.00 0.00 H new ATOM 800 N VAL P 47 -8.403 -4.109 6.160 1.00 0.00 N ATOM 801 CA VAL P 47 -9.075 -3.363 7.242 1.00 0.00 C ATOM 802 C VAL P 47 -9.578 -2.003 6.759 1.00 0.00 C ATOM 803 O VAL P 47 -10.726 -1.645 7.030 1.00 0.00 O ATOM 804 CB VAL P 47 -8.129 -3.193 8.450 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.648 -2.199 9.497 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.946 -4.538 9.158 1.00 0.00 C ATOM 0 H VAL P 47 -7.415 -4.278 6.349 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.943 -3.944 7.555 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.194 -2.810 8.042 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.934 -2.129 10.317 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.771 -1.218 9.038 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.609 -2.543 9.880 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.278 -4.413 10.010 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.913 -4.901 9.506 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.517 -5.260 8.463 1.00 0.00 H new ATOM 816 N TRP P 48 -8.759 -1.252 6.021 1.00 0.00 N ATOM 817 CA TRP P 48 -9.142 0.066 5.518 1.00 0.00 C ATOM 818 C TRP P 48 -10.317 -0.024 4.542 1.00 0.00 C ATOM 819 O TRP P 48 -11.307 0.680 4.714 1.00 0.00 O ATOM 820 CB TRP P 48 -7.939 0.747 4.867 1.00 0.00 C ATOM 821 CG TRP P 48 -8.183 2.185 4.535 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.866 3.235 5.324 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.822 2.754 3.350 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.241 4.410 4.703 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.826 4.175 3.478 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.388 2.217 2.174 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.347 5.017 2.487 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -9.938 3.048 1.183 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.925 4.443 1.341 1.00 0.00 C ATOM 0 H TRP P 48 -7.817 -1.539 5.757 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.472 0.670 6.363 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.083 0.676 5.538 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.675 0.210 3.956 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.392 3.166 6.292 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.102 5.338 5.102 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.399 1.146 2.033 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.305 6.090 2.601 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.373 2.612 0.296 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.359 5.076 0.581 1.00 0.00 H new ATOM 840 N PHE P 49 -10.266 -0.948 3.576 1.00 0.00 N ATOM 841 CA PHE P 49 -11.359 -1.187 2.627 1.00 0.00 C ATOM 842 C PHE P 49 -12.623 -1.739 3.308 1.00 0.00 C ATOM 843 O PHE P 49 -13.734 -1.388 2.906 1.00 0.00 O ATOM 844 CB PHE P 49 -10.871 -2.106 1.498 1.00 0.00 C ATOM 845 CG PHE P 49 -10.204 -1.360 0.355 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.879 -0.889 0.461 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.930 -1.107 -0.823 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.286 -0.169 -0.590 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.330 -0.407 -1.877 1.00 0.00 C ATOM 850 CZ PHE P 49 -9.017 0.075 -1.762 1.00 0.00 C ATOM 0 H PHE P 49 -9.459 -1.555 3.430 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.650 -0.228 2.199 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.167 -2.830 1.908 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.718 -2.670 1.108 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.314 -1.084 1.360 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.949 -1.452 -0.914 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.273 0.194 -0.496 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.884 -0.236 -2.788 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.571 0.632 -2.573 1.00 0.00 H new ATOM 860 N LYS P 50 -12.478 -2.527 4.382 1.00 0.00 N ATOM 861 CA LYS P 50 -13.605 -3.028 5.197 1.00 0.00 C ATOM 862 C LYS P 50 -14.317 -1.893 5.942 1.00 0.00 C ATOM 863 O LYS P 50 -15.546 -1.878 6.005 1.00 0.00 O ATOM 864 CB LYS P 50 -13.112 -4.141 6.141 1.00 0.00 C ATOM 865 CG LYS P 50 -14.254 -4.764 6.963 1.00 0.00 C ATOM 866 CD LYS P 50 -13.825 -6.012 7.750 1.00 0.00 C ATOM 867 CE LYS P 50 -12.783 -5.694 8.834 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.458 -6.897 9.646 1.00 0.00 N ATOM 0 H LYS P 50 -11.567 -2.841 4.717 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.354 -3.460 4.533 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.623 -4.920 5.556 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.362 -3.733 6.818 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.640 -4.019 7.659 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.072 -5.029 6.293 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.701 -6.464 8.214 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.414 -6.749 7.060 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -11.875 -5.313 8.367 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.162 -4.906 9.485 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -11.752 -6.648 10.368 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.321 -7.246 10.111 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.074 -7.640 9.028 1.00 0.00 H new ATOM 882 N ASN P 51 -13.570 -0.904 6.436 1.00 0.00 N ATOM 883 CA ASN P 51 -14.153 0.336 6.969 1.00 0.00 C ATOM 884 C ASN P 51 -14.733 1.234 5.855 1.00 0.00 C ATOM 885 O ASN P 51 -15.849 1.740 5.989 1.00 0.00 O ATOM 886 CB ASN P 51 -13.105 1.073 7.822 1.00 0.00 C ATOM 887 CG ASN P 51 -12.913 0.441 9.189 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.538 0.824 10.168 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.057 -0.548 9.307 1.00 0.00 N ATOM 0 H ASN P 51 -12.551 -0.936 6.479 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.998 0.075 7.607 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.152 1.081 7.293 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.409 2.112 7.946 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.915 -0.994 10.213 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.534 -0.870 8.492 1.00 0.00 H new