USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 369 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 Single : P 9 THR OG1 : rot 180:sc= 0 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= 0.556 K(o=0.56,f=-0.7) USER MOD Single : P 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 19 THR OG1 : rot 74:sc= 1.25 USER MOD Single : P 21 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : P 23 ASN : amide:sc= 0.631 K(o=0.63,f=-4.8!) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : P 29 SER OG : rot 180:sc= 0.00299 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -72:sc= 1.01 USER MOD Single : P 39 ASN : amide:sc= -0.0601 X(o=-0.06,f=-0.06) 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= 0.957 K(o=0.96,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -1.458 -10.767 3.190 1.00 0.00 N ATOM 179 CA THR P 9 -1.731 -11.746 2.117 1.00 0.00 C ATOM 180 C THR P 9 -1.004 -11.363 0.824 1.00 0.00 C ATOM 181 O THR P 9 -0.739 -10.184 0.578 1.00 0.00 O ATOM 182 CB THR P 9 -3.239 -11.973 1.914 1.00 0.00 C ATOM 183 OG1 THR P 9 -3.434 -13.024 0.993 1.00 0.00 O ATOM 184 CG2 THR P 9 -4.002 -10.755 1.391 1.00 0.00 C ATOM 0 HA THR P 9 -1.327 -12.708 2.431 1.00 0.00 H new ATOM 0 HB THR P 9 -3.633 -12.201 2.904 1.00 0.00 H new ATOM 0 HG1 THR P 9 -4.394 -13.172 0.863 1.00 0.00 H new ATOM 0 HG21 THR P 9 -5.056 -11.007 1.278 1.00 0.00 H new ATOM 0 HG22 THR P 9 -3.899 -9.931 2.097 1.00 0.00 H new ATOM 0 HG23 THR P 9 -3.595 -10.458 0.425 1.00 0.00 H new ATOM 192 N SER P 10 -0.668 -12.345 -0.017 1.00 0.00 N ATOM 193 CA SER P 10 0.221 -12.190 -1.184 1.00 0.00 C ATOM 194 C SER P 10 -0.223 -11.120 -2.190 1.00 0.00 C ATOM 195 O SER P 10 0.624 -10.480 -2.811 1.00 0.00 O ATOM 196 CB SER P 10 0.355 -13.533 -1.914 1.00 0.00 C ATOM 197 OG SER P 10 0.782 -14.548 -1.013 1.00 0.00 O ATOM 0 H SER P 10 -1.014 -13.298 0.094 1.00 0.00 H new ATOM 0 HA SER P 10 1.176 -11.854 -0.780 1.00 0.00 H new ATOM 0 HB2 SER P 10 -0.602 -13.810 -2.357 1.00 0.00 H new ATOM 0 HB3 SER P 10 1.070 -13.440 -2.732 1.00 0.00 H new ATOM 0 HG SER P 10 0.861 -15.399 -1.493 1.00 0.00 H new ATOM 203 N GLN P 11 -1.530 -10.864 -2.319 1.00 0.00 N ATOM 204 CA GLN P 11 -2.067 -9.799 -3.179 1.00 0.00 C ATOM 205 C GLN P 11 -1.662 -8.391 -2.700 1.00 0.00 C ATOM 206 O GLN P 11 -1.423 -7.504 -3.520 1.00 0.00 O ATOM 207 CB GLN P 11 -3.599 -9.917 -3.256 1.00 0.00 C ATOM 208 CG GLN P 11 -4.060 -11.206 -3.956 1.00 0.00 C ATOM 209 CD GLN P 11 -5.583 -11.279 -4.067 1.00 0.00 C ATOM 210 OE1 GLN P 11 -6.263 -11.924 -3.279 1.00 0.00 O ATOM 211 NE2 GLN P 11 -6.183 -10.617 -5.036 1.00 0.00 N ATOM 0 H GLN P 11 -2.251 -11.392 -1.827 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.635 -9.931 -4.171 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -4.013 -9.888 -2.248 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -3.999 -9.055 -3.790 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -3.620 -11.256 -4.952 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.694 -12.071 -3.403 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -5.631 -10.075 -5.701 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -7.199 -10.647 -5.121 1.00 0.00 H new ATOM 220 N GLN P 12 -1.526 -8.188 -1.384 1.00 0.00 N ATOM 221 CA GLN P 12 -1.082 -6.919 -0.794 1.00 0.00 C ATOM 222 C GLN P 12 0.411 -6.689 -1.068 1.00 0.00 C ATOM 223 O GLN P 12 0.796 -5.595 -1.479 1.00 0.00 O ATOM 224 CB GLN P 12 -1.362 -6.905 0.720 1.00 0.00 C ATOM 225 CG GLN P 12 -2.857 -7.061 1.056 1.00 0.00 C ATOM 226 CD GLN P 12 -3.115 -7.288 2.545 1.00 0.00 C ATOM 227 OE1 GLN P 12 -2.375 -7.972 3.241 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.195 -6.768 3.082 1.00 0.00 N ATOM 0 H GLN P 12 -1.724 -8.909 -0.690 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.643 -6.108 -1.257 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -0.802 -7.711 1.195 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -0.996 -5.970 1.143 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.391 -6.168 0.733 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.265 -7.899 0.491 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -4.821 -6.196 2.516 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -4.407 -6.936 4.065 1.00 0.00 H new ATOM 237 N LEU P 13 1.239 -7.732 -0.921 1.00 0.00 N ATOM 238 CA LEU P 13 2.671 -7.677 -1.249 1.00 0.00 C ATOM 239 C LEU P 13 2.898 -7.452 -2.751 1.00 0.00 C ATOM 240 O LEU P 13 3.764 -6.664 -3.123 1.00 0.00 O ATOM 241 CB LEU P 13 3.393 -8.968 -0.802 1.00 0.00 C ATOM 242 CG LEU P 13 3.693 -9.154 0.698 1.00 0.00 C ATOM 243 CD1 LEU P 13 4.449 -7.969 1.301 1.00 0.00 C ATOM 244 CD2 LEU P 13 2.446 -9.416 1.535 1.00 0.00 C ATOM 0 H LEU P 13 0.934 -8.640 -0.570 1.00 0.00 H new ATOM 0 HA LEU P 13 3.090 -6.830 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.791 -9.816 -1.128 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.339 -9.023 -1.340 1.00 0.00 H new ATOM 0 HG LEU P 13 4.327 -10.040 0.735 1.00 0.00 H new ATOM 0 HD11 LEU P 13 4.633 -8.155 2.359 1.00 0.00 H new ATOM 0 HD12 LEU P 13 5.400 -7.843 0.784 1.00 0.00 H new ATOM 0 HD13 LEU P 13 3.853 -7.063 1.190 1.00 0.00 H new ATOM 0 HD21 LEU P 13 2.729 -9.537 2.581 1.00 0.00 H new ATOM 0 HD22 LEU P 13 1.760 -8.574 1.440 1.00 0.00 H new ATOM 0 HD23 LEU P 13 1.956 -10.324 1.184 1.00 0.00 H new ATOM 256 N GLN P 14 2.108 -8.098 -3.615 1.00 0.00 N ATOM 257 CA GLN P 14 2.175 -7.916 -5.068 1.00 0.00 C ATOM 258 C GLN P 14 1.820 -6.474 -5.474 1.00 0.00 C ATOM 259 O GLN P 14 2.527 -5.872 -6.282 1.00 0.00 O ATOM 260 CB GLN P 14 1.255 -8.948 -5.741 1.00 0.00 C ATOM 261 CG GLN P 14 1.341 -8.913 -7.274 1.00 0.00 C ATOM 262 CD GLN P 14 0.468 -9.993 -7.911 1.00 0.00 C ATOM 263 OE1 GLN P 14 -0.663 -9.760 -8.317 1.00 0.00 O ATOM 264 NE2 GLN P 14 0.943 -11.218 -8.013 1.00 0.00 N ATOM 0 H GLN P 14 1.397 -8.768 -3.322 1.00 0.00 H new ATOM 0 HA GLN P 14 3.198 -8.081 -5.407 1.00 0.00 H new ATOM 0 HB2 GLN P 14 1.518 -9.946 -5.390 1.00 0.00 H new ATOM 0 HB3 GLN P 14 0.225 -8.764 -5.435 1.00 0.00 H new ATOM 0 HG2 GLN P 14 1.029 -7.933 -7.634 1.00 0.00 H new ATOM 0 HG3 GLN P 14 2.377 -9.052 -7.584 1.00 0.00 H new ATOM 0 HE21 GLN P 14 1.883 -11.430 -7.680 1.00 0.00 H new ATOM 0 HE22 GLN P 14 0.370 -11.954 -8.425 1.00 0.00 H new ATOM 273 N GLU P 15 0.771 -5.891 -4.886 1.00 0.00 N ATOM 274 CA GLU P 15 0.375 -4.503 -5.149 1.00 0.00 C ATOM 275 C GLU P 15 1.409 -3.496 -4.610 1.00 0.00 C ATOM 276 O GLU P 15 1.747 -2.538 -5.302 1.00 0.00 O ATOM 277 CB GLU P 15 -1.021 -4.253 -4.553 1.00 0.00 C ATOM 278 CG GLU P 15 -1.677 -2.949 -5.032 1.00 0.00 C ATOM 279 CD GLU P 15 -2.114 -3.035 -6.508 1.00 0.00 C ATOM 280 OE1 GLU P 15 -3.239 -3.521 -6.784 1.00 0.00 O ATOM 281 OE2 GLU P 15 -1.345 -2.617 -7.405 1.00 0.00 O ATOM 0 H GLU P 15 0.171 -6.368 -4.213 1.00 0.00 H new ATOM 0 HA GLU P 15 0.335 -4.350 -6.227 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.670 -5.090 -4.809 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -0.943 -4.231 -3.466 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -2.544 -2.728 -4.409 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -0.977 -2.123 -4.908 1.00 0.00 H new ATOM 288 N LEU P 16 1.973 -3.727 -3.418 1.00 0.00 N ATOM 289 CA LEU P 16 3.030 -2.882 -2.843 1.00 0.00 C ATOM 290 C LEU P 16 4.358 -2.985 -3.611 1.00 0.00 C ATOM 291 O LEU P 16 5.035 -1.976 -3.789 1.00 0.00 O ATOM 292 CB LEU P 16 3.212 -3.225 -1.356 1.00 0.00 C ATOM 293 CG LEU P 16 2.184 -2.514 -0.460 1.00 0.00 C ATOM 294 CD1 LEU P 16 2.052 -3.235 0.882 1.00 0.00 C ATOM 295 CD2 LEU P 16 2.598 -1.068 -0.171 1.00 0.00 C ATOM 0 H LEU P 16 1.708 -4.510 -2.821 1.00 0.00 H new ATOM 0 HA LEU P 16 2.714 -1.843 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU P 16 3.123 -4.303 -1.221 1.00 0.00 H new ATOM 0 HB3 LEU P 16 4.218 -2.946 -1.042 1.00 0.00 H new ATOM 0 HG LEU P 16 1.236 -2.525 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU P 16 1.320 -2.718 1.503 1.00 0.00 H new ATOM 0 HD12 LEU P 16 1.724 -4.261 0.713 1.00 0.00 H new ATOM 0 HD13 LEU P 16 3.017 -3.241 1.388 1.00 0.00 H new ATOM 0 HD21 LEU P 16 1.849 -0.595 0.465 1.00 0.00 H new ATOM 0 HD22 LEU P 16 3.562 -1.060 0.337 1.00 0.00 H new ATOM 0 HD23 LEU P 16 2.677 -0.518 -1.109 1.00 0.00 H new ATOM 307 N GLU P 17 4.712 -4.159 -4.139 1.00 0.00 N ATOM 308 CA GLU P 17 5.877 -4.320 -5.016 1.00 0.00 C ATOM 309 C GLU P 17 5.666 -3.643 -6.381 1.00 0.00 C ATOM 310 O GLU P 17 6.565 -2.952 -6.856 1.00 0.00 O ATOM 311 CB GLU P 17 6.239 -5.806 -5.144 1.00 0.00 C ATOM 312 CG GLU P 17 7.451 -6.021 -6.059 1.00 0.00 C ATOM 313 CD GLU P 17 8.167 -7.344 -5.742 1.00 0.00 C ATOM 314 OE1 GLU P 17 7.755 -8.412 -6.253 1.00 0.00 O ATOM 315 OE2 GLU P 17 9.161 -7.301 -4.975 1.00 0.00 O ATOM 0 H GLU P 17 4.200 -5.025 -3.971 1.00 0.00 H new ATOM 0 HA GLU P 17 6.726 -3.809 -4.561 1.00 0.00 H new ATOM 0 HB2 GLU P 17 6.453 -6.214 -4.156 1.00 0.00 H new ATOM 0 HB3 GLU P 17 5.384 -6.356 -5.538 1.00 0.00 H new ATOM 0 HG2 GLU P 17 7.127 -6.021 -7.100 1.00 0.00 H new ATOM 0 HG3 GLU P 17 8.148 -5.191 -5.942 1.00 0.00 H new ATOM 322 N ALA P 18 4.476 -3.747 -6.980 1.00 0.00 N ATOM 323 CA ALA P 18 4.133 -2.998 -8.194 1.00 0.00 C ATOM 324 C ALA P 18 4.141 -1.473 -7.949 1.00 0.00 C ATOM 325 O ALA P 18 4.641 -0.710 -8.778 1.00 0.00 O ATOM 326 CB ALA P 18 2.773 -3.488 -8.702 1.00 0.00 C ATOM 0 H ALA P 18 3.726 -4.349 -6.640 1.00 0.00 H new ATOM 0 HA ALA P 18 4.889 -3.181 -8.957 1.00 0.00 H new ATOM 0 HB1 ALA P 18 2.503 -2.941 -9.605 1.00 0.00 H new ATOM 0 HB2 ALA P 18 2.831 -4.553 -8.927 1.00 0.00 H new ATOM 0 HB3 ALA P 18 2.016 -3.320 -7.936 1.00 0.00 H new ATOM 332 N THR P 19 3.665 -1.031 -6.779 1.00 0.00 N ATOM 333 CA THR P 19 3.718 0.367 -6.321 1.00 0.00 C ATOM 334 C THR P 19 5.169 0.845 -6.192 1.00 0.00 C ATOM 335 O THR P 19 5.519 1.876 -6.762 1.00 0.00 O ATOM 336 CB THR P 19 2.969 0.523 -4.983 1.00 0.00 C ATOM 337 OG1 THR P 19 1.610 0.180 -5.139 1.00 0.00 O ATOM 338 CG2 THR P 19 2.966 1.937 -4.411 1.00 0.00 C ATOM 0 H THR P 19 3.219 -1.652 -6.104 1.00 0.00 H new ATOM 0 HA THR P 19 3.225 0.991 -7.066 1.00 0.00 H new ATOM 0 HB THR P 19 3.510 -0.134 -4.302 1.00 0.00 H new ATOM 0 HG1 THR P 19 1.525 -0.794 -5.212 1.00 0.00 H new ATOM 0 HG21 THR P 19 2.416 1.948 -3.470 1.00 0.00 H new ATOM 0 HG22 THR P 19 3.992 2.261 -4.235 1.00 0.00 H new ATOM 0 HG23 THR P 19 2.488 2.615 -5.118 1.00 0.00 H new ATOM 346 N PHE P 20 6.036 0.071 -5.528 1.00 0.00 N ATOM 347 CA PHE P 20 7.470 0.349 -5.372 1.00 0.00 C ATOM 348 C PHE P 20 8.214 0.397 -6.720 1.00 0.00 C ATOM 349 O PHE P 20 9.027 1.294 -6.947 1.00 0.00 O ATOM 350 CB PHE P 20 8.052 -0.726 -4.438 1.00 0.00 C ATOM 351 CG PHE P 20 9.555 -0.700 -4.230 1.00 0.00 C ATOM 352 CD1 PHE P 20 10.396 -1.453 -5.073 1.00 0.00 C ATOM 353 CD2 PHE P 20 10.114 0.023 -3.158 1.00 0.00 C ATOM 354 CE1 PHE P 20 11.781 -1.502 -4.832 1.00 0.00 C ATOM 355 CE2 PHE P 20 11.499 -0.028 -2.915 1.00 0.00 C ATOM 356 CZ PHE P 20 12.331 -0.803 -3.743 1.00 0.00 C ATOM 0 H PHE P 20 5.750 -0.794 -5.069 1.00 0.00 H new ATOM 0 HA PHE P 20 7.603 1.340 -4.939 1.00 0.00 H new ATOM 0 HB2 PHE P 20 7.571 -0.629 -3.465 1.00 0.00 H new ATOM 0 HB3 PHE P 20 7.779 -1.705 -4.832 1.00 0.00 H new ATOM 0 HD1 PHE P 20 9.976 -1.995 -5.907 1.00 0.00 H new ATOM 0 HD2 PHE P 20 9.477 0.618 -2.520 1.00 0.00 H new ATOM 0 HE1 PHE P 20 12.422 -2.077 -5.484 1.00 0.00 H new ATOM 0 HE2 PHE P 20 11.923 0.528 -2.092 1.00 0.00 H new ATOM 0 HZ PHE P 20 13.391 -0.861 -3.543 1.00 0.00 H new ATOM 366 N GLN P 21 7.905 -0.520 -7.645 1.00 0.00 N ATOM 367 CA GLN P 21 8.483 -0.547 -8.996 1.00 0.00 C ATOM 368 C GLN P 21 8.033 0.647 -9.859 1.00 0.00 C ATOM 369 O GLN P 21 8.820 1.145 -10.669 1.00 0.00 O ATOM 370 CB GLN P 21 8.121 -1.876 -9.680 1.00 0.00 C ATOM 371 CG GLN P 21 8.938 -3.056 -9.120 1.00 0.00 C ATOM 372 CD GLN P 21 8.505 -4.418 -9.670 1.00 0.00 C ATOM 373 OE1 GLN P 21 7.534 -4.572 -10.402 1.00 0.00 O ATOM 374 NE2 GLN P 21 9.222 -5.474 -9.344 1.00 0.00 N ATOM 0 H GLN P 21 7.239 -1.273 -7.475 1.00 0.00 H new ATOM 0 HA GLN P 21 9.565 -0.464 -8.895 1.00 0.00 H new ATOM 0 HB2 GLN P 21 7.058 -2.075 -9.545 1.00 0.00 H new ATOM 0 HB3 GLN P 21 8.296 -1.791 -10.753 1.00 0.00 H new ATOM 0 HG2 GLN P 21 9.992 -2.899 -9.350 1.00 0.00 H new ATOM 0 HG3 GLN P 21 8.847 -3.067 -8.034 1.00 0.00 H new ATOM 0 HE21 GLN P 21 10.035 -5.371 -8.736 1.00 0.00 H new ATOM 0 HE22 GLN P 21 8.965 -6.395 -9.699 1.00 0.00 H new ATOM 383 N ARG P 22 6.801 1.146 -9.670 1.00 0.00 N ATOM 384 CA ARG P 22 6.283 2.360 -10.327 1.00 0.00 C ATOM 385 C ARG P 22 6.876 3.643 -9.726 1.00 0.00 C ATOM 386 O ARG P 22 7.250 4.550 -10.470 1.00 0.00 O ATOM 387 CB ARG P 22 4.745 2.338 -10.267 1.00 0.00 C ATOM 388 CG ARG P 22 4.101 3.484 -11.063 1.00 0.00 C ATOM 389 CD ARG P 22 2.573 3.364 -11.049 1.00 0.00 C ATOM 390 NE ARG P 22 1.941 4.457 -11.815 1.00 0.00 N ATOM 391 CZ ARG P 22 0.646 4.627 -12.027 1.00 0.00 C ATOM 392 NH1 ARG P 22 -0.249 3.805 -11.553 1.00 0.00 N ATOM 393 NH2 ARG P 22 0.221 5.639 -12.727 1.00 0.00 N ATOM 0 H ARG P 22 6.123 0.710 -9.045 1.00 0.00 H new ATOM 0 HA ARG P 22 6.595 2.363 -11.371 1.00 0.00 H new ATOM 0 HB2 ARG P 22 4.385 1.385 -10.655 1.00 0.00 H new ATOM 0 HB3 ARG P 22 4.426 2.400 -9.227 1.00 0.00 H new ATOM 0 HG2 ARG P 22 4.399 4.442 -10.636 1.00 0.00 H new ATOM 0 HG3 ARG P 22 4.462 3.467 -12.091 1.00 0.00 H new ATOM 0 HD2 ARG P 22 2.278 2.403 -11.471 1.00 0.00 H new ATOM 0 HD3 ARG P 22 2.214 3.384 -10.020 1.00 0.00 H new ATOM 0 HE ARG P 22 2.567 5.152 -12.222 1.00 0.00 H new ATOM 0 HH11 ARG P 22 0.041 2.999 -10.999 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -1.239 3.968 -11.737 1.00 0.00 H new ATOM 0 HH21 ARG P 22 0.888 6.306 -13.116 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -0.779 5.765 -12.887 1.00 0.00 H new ATOM 407 N ASN P 23 6.979 3.711 -8.397 1.00 0.00 N ATOM 408 CA ASN P 23 7.541 4.835 -7.644 1.00 0.00 C ATOM 409 C ASN P 23 8.152 4.357 -6.308 1.00 0.00 C ATOM 410 O ASN P 23 7.436 3.871 -5.428 1.00 0.00 O ATOM 411 CB ASN P 23 6.414 5.866 -7.417 1.00 0.00 C ATOM 412 CG ASN P 23 6.868 7.130 -6.705 1.00 0.00 C ATOM 413 OD1 ASN P 23 8.036 7.335 -6.406 1.00 0.00 O ATOM 414 ND2 ASN P 23 5.954 8.025 -6.412 1.00 0.00 N ATOM 0 H ASN P 23 6.661 2.954 -7.792 1.00 0.00 H new ATOM 0 HA ASN P 23 8.352 5.297 -8.206 1.00 0.00 H new ATOM 0 HB2 ASN P 23 5.985 6.138 -8.381 1.00 0.00 H new ATOM 0 HB3 ASN P 23 5.620 5.399 -6.835 1.00 0.00 H new ATOM 0 HD21 ASN P 23 6.219 8.888 -5.937 1.00 0.00 H new ATOM 0 HD22 ASN P 23 4.979 7.858 -6.660 1.00 0.00 H new ATOM 421 N ARG P 24 9.466 4.550 -6.121 1.00 0.00 N ATOM 422 CA ARG P 24 10.183 4.216 -4.871 1.00 0.00 C ATOM 423 C ARG P 24 10.039 5.268 -3.760 1.00 0.00 C ATOM 424 O ARG P 24 10.405 4.995 -2.617 1.00 0.00 O ATOM 425 CB ARG P 24 11.667 3.940 -5.170 1.00 0.00 C ATOM 426 CG ARG P 24 11.881 2.669 -6.010 1.00 0.00 C ATOM 427 CD ARG P 24 13.368 2.307 -6.107 1.00 0.00 C ATOM 428 NE ARG P 24 13.897 1.884 -4.795 1.00 0.00 N ATOM 429 CZ ARG P 24 15.153 1.894 -4.389 1.00 0.00 C ATOM 430 NH1 ARG P 24 16.138 2.254 -5.159 1.00 0.00 N ATOM 431 NH2 ARG P 24 15.444 1.540 -3.172 1.00 0.00 N ATOM 0 H ARG P 24 10.072 4.947 -6.839 1.00 0.00 H new ATOM 0 HA ARG P 24 9.708 3.316 -4.481 1.00 0.00 H new ATOM 0 HB2 ARG P 24 12.091 4.794 -5.698 1.00 0.00 H new ATOM 0 HB3 ARG P 24 12.210 3.844 -4.230 1.00 0.00 H new ATOM 0 HG2 ARG P 24 11.331 1.840 -5.565 1.00 0.00 H new ATOM 0 HG3 ARG P 24 11.475 2.820 -7.010 1.00 0.00 H new ATOM 0 HD2 ARG P 24 13.504 1.506 -6.833 1.00 0.00 H new ATOM 0 HD3 ARG P 24 13.932 3.166 -6.471 1.00 0.00 H new ATOM 0 HE ARG P 24 13.210 1.543 -4.122 1.00 0.00 H new ATOM 0 HH11 ARG P 24 15.955 2.544 -6.120 1.00 0.00 H new ATOM 0 HH12 ARG P 24 17.093 2.246 -4.802 1.00 0.00 H new ATOM 0 HH21 ARG P 24 14.702 1.255 -2.533 1.00 0.00 H new ATOM 0 HH22 ARG P 24 16.414 1.547 -2.857 1.00 0.00 H new ATOM 445 N TYR P 25 9.502 6.448 -4.081 1.00 0.00 N ATOM 446 CA TYR P 25 9.390 7.611 -3.190 1.00 0.00 C ATOM 447 C TYR P 25 7.967 8.231 -3.191 1.00 0.00 C ATOM 448 O TYR P 25 7.819 9.428 -3.466 1.00 0.00 O ATOM 449 CB TYR P 25 10.484 8.627 -3.574 1.00 0.00 C ATOM 450 CG TYR P 25 11.904 8.088 -3.529 1.00 0.00 C ATOM 451 CD1 TYR P 25 12.642 8.151 -2.331 1.00 0.00 C ATOM 452 CD2 TYR P 25 12.485 7.521 -4.682 1.00 0.00 C ATOM 453 CE1 TYR P 25 13.955 7.646 -2.284 1.00 0.00 C ATOM 454 CE2 TYR P 25 13.798 7.014 -4.638 1.00 0.00 C ATOM 455 CZ TYR P 25 14.536 7.071 -3.436 1.00 0.00 C ATOM 456 OH TYR P 25 15.792 6.548 -3.371 1.00 0.00 O ATOM 0 H TYR P 25 9.116 6.629 -5.008 1.00 0.00 H new ATOM 0 HA TYR P 25 9.547 7.290 -2.160 1.00 0.00 H new ATOM 0 HB2 TYR P 25 10.282 8.993 -4.581 1.00 0.00 H new ATOM 0 HB3 TYR P 25 10.415 9.484 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR P 25 12.200 8.587 -1.447 1.00 0.00 H new ATOM 0 HD2 TYR P 25 11.921 7.475 -5.602 1.00 0.00 H new ATOM 0 HE1 TYR P 25 14.520 7.698 -1.365 1.00 0.00 H new ATOM 0 HE2 TYR P 25 14.240 6.582 -5.523 1.00 0.00 H new ATOM 0 HH TYR P 25 16.044 6.191 -4.248 1.00 0.00 H new ATOM 466 N PRO P 26 6.895 7.458 -2.909 1.00 0.00 N ATOM 467 CA PRO P 26 5.535 7.992 -2.828 1.00 0.00 C ATOM 468 C PRO P 26 5.355 8.909 -1.608 1.00 0.00 C ATOM 469 O PRO P 26 5.915 8.655 -0.538 1.00 0.00 O ATOM 470 CB PRO P 26 4.617 6.766 -2.770 1.00 0.00 C ATOM 471 CG PRO P 26 5.483 5.707 -2.091 1.00 0.00 C ATOM 472 CD PRO P 26 6.892 6.037 -2.578 1.00 0.00 C ATOM 0 HA PRO P 26 5.299 8.620 -3.687 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.710 6.969 -2.200 1.00 0.00 H new ATOM 0 HB3 PRO P 26 4.304 6.451 -3.765 1.00 0.00 H new ATOM 0 HG2 PRO P 26 5.410 5.764 -1.005 1.00 0.00 H new ATOM 0 HG3 PRO P 26 5.184 4.699 -2.378 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.630 5.817 -1.807 1.00 0.00 H new ATOM 0 HD3 PRO P 26 7.152 5.435 -3.449 1.00 0.00 H new ATOM 480 N ASP P 27 4.543 9.958 -1.747 1.00 0.00 N ATOM 481 CA ASP P 27 4.137 10.833 -0.638 1.00 0.00 C ATOM 482 C ASP P 27 3.088 10.143 0.260 1.00 0.00 C ATOM 483 O ASP P 27 2.467 9.154 -0.135 1.00 0.00 O ATOM 484 CB ASP P 27 3.638 12.172 -1.214 1.00 0.00 C ATOM 485 CG ASP P 27 3.532 13.316 -0.183 1.00 0.00 C ATOM 486 OD1 ASP P 27 4.009 13.167 0.968 1.00 0.00 O ATOM 487 OD2 ASP P 27 2.986 14.387 -0.537 1.00 0.00 O ATOM 0 H ASP P 27 4.141 10.230 -2.644 1.00 0.00 H new ATOM 0 HA ASP P 27 4.993 11.037 0.005 1.00 0.00 H new ATOM 0 HB2 ASP P 27 4.311 12.482 -2.013 1.00 0.00 H new ATOM 0 HB3 ASP P 27 2.658 12.016 -1.665 1.00 0.00 H new ATOM 492 N MET P 28 2.868 10.646 1.474 1.00 0.00 N ATOM 493 CA MET P 28 2.019 9.992 2.482 1.00 0.00 C ATOM 494 C MET P 28 0.538 9.918 2.068 1.00 0.00 C ATOM 495 O MET P 28 -0.162 8.976 2.441 1.00 0.00 O ATOM 496 CB MET P 28 2.188 10.682 3.848 1.00 0.00 C ATOM 497 CG MET P 28 3.657 10.756 4.295 1.00 0.00 C ATOM 498 SD MET P 28 4.521 9.160 4.394 1.00 0.00 S ATOM 499 CE MET P 28 6.189 9.695 3.927 1.00 0.00 C ATOM 0 H MET P 28 3.275 11.525 1.793 1.00 0.00 H new ATOM 0 HA MET P 28 2.356 8.959 2.564 1.00 0.00 H new ATOM 0 HB2 MET P 28 1.777 11.690 3.795 1.00 0.00 H new ATOM 0 HB3 MET P 28 1.611 10.141 4.598 1.00 0.00 H new ATOM 0 HG2 MET P 28 4.198 11.401 3.603 1.00 0.00 H new ATOM 0 HG3 MET P 28 3.698 11.234 5.274 1.00 0.00 H new ATOM 0 HE1 MET P 28 6.862 8.837 3.934 1.00 0.00 H new ATOM 0 HE2 MET P 28 6.165 10.129 2.928 1.00 0.00 H new ATOM 0 HE3 MET P 28 6.544 10.441 4.638 1.00 0.00 H new ATOM 509 N SER P 29 0.069 10.850 1.231 1.00 0.00 N ATOM 510 CA SER P 29 -1.251 10.797 0.583 1.00 0.00 C ATOM 511 C SER P 29 -1.340 9.680 -0.469 1.00 0.00 C ATOM 512 O SER P 29 -2.304 8.915 -0.475 1.00 0.00 O ATOM 513 CB SER P 29 -1.568 12.157 -0.050 1.00 0.00 C ATOM 514 OG SER P 29 -0.501 12.583 -0.885 1.00 0.00 O ATOM 0 H SER P 29 0.605 11.680 0.978 1.00 0.00 H new ATOM 0 HA SER P 29 -1.990 10.568 1.351 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.487 12.087 -0.632 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.742 12.896 0.732 1.00 0.00 H new ATOM 0 HG SER P 29 -0.722 13.452 -1.281 1.00 0.00 H new ATOM 520 N THR P 30 -0.305 9.508 -1.299 1.00 0.00 N ATOM 521 CA THR P 30 -0.182 8.395 -2.260 1.00 0.00 C ATOM 522 C THR P 30 -0.137 7.047 -1.533 1.00 0.00 C ATOM 523 O THR P 30 -0.831 6.107 -1.930 1.00 0.00 O ATOM 524 CB THR P 30 1.073 8.568 -3.136 1.00 0.00 C ATOM 525 OG1 THR P 30 1.068 9.846 -3.742 1.00 0.00 O ATOM 526 CG2 THR P 30 1.173 7.537 -4.261 1.00 0.00 C ATOM 0 H THR P 30 0.488 10.149 -1.326 1.00 0.00 H new ATOM 0 HA THR P 30 -1.061 8.410 -2.904 1.00 0.00 H new ATOM 0 HB THR P 30 1.922 8.436 -2.465 1.00 0.00 H new ATOM 0 HG1 THR P 30 1.870 9.949 -4.296 1.00 0.00 H new ATOM 0 HG21 THR P 30 2.080 7.716 -4.839 1.00 0.00 H new ATOM 0 HG22 THR P 30 1.207 6.535 -3.834 1.00 0.00 H new ATOM 0 HG23 THR P 30 0.304 7.624 -4.913 1.00 0.00 H new ATOM 534 N ARG P 31 0.611 6.962 -0.422 1.00 0.00 N ATOM 535 CA ARG P 31 0.660 5.778 0.456 1.00 0.00 C ATOM 536 C ARG P 31 -0.702 5.465 1.079 1.00 0.00 C ATOM 537 O ARG P 31 -1.064 4.298 1.168 1.00 0.00 O ATOM 538 CB ARG P 31 1.719 5.961 1.558 1.00 0.00 C ATOM 539 CG ARG P 31 3.149 5.980 0.999 1.00 0.00 C ATOM 540 CD ARG P 31 4.187 6.187 2.111 1.00 0.00 C ATOM 541 NE ARG P 31 5.413 6.800 1.567 1.00 0.00 N ATOM 542 CZ ARG P 31 6.661 6.659 1.962 1.00 0.00 C ATOM 543 NH1 ARG P 31 7.007 5.896 2.958 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.590 7.321 1.340 1.00 0.00 N ATOM 0 H ARG P 31 1.208 7.724 -0.102 1.00 0.00 H new ATOM 0 HA ARG P 31 0.939 4.929 -0.169 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.528 6.893 2.091 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.627 5.154 2.284 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.351 5.042 0.482 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.241 6.777 0.261 1.00 0.00 H new ATOM 0 HD2 ARG P 31 3.770 6.824 2.891 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.427 5.230 2.575 1.00 0.00 H new ATOM 0 HE ARG P 31 5.274 7.422 0.771 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.297 5.374 3.471 1.00 0.00 H new ATOM 0 HH12 ARG P 31 7.988 5.820 3.226 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.346 7.935 0.563 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.564 7.227 1.629 1.00 0.00 H new ATOM 558 N GLU P 32 -1.480 6.475 1.465 1.00 0.00 N ATOM 559 CA GLU P 32 -2.834 6.284 2.004 1.00 0.00 C ATOM 560 C GLU P 32 -3.836 5.792 0.943 1.00 0.00 C ATOM 561 O GLU P 32 -4.666 4.933 1.245 1.00 0.00 O ATOM 562 CB GLU P 32 -3.307 7.586 2.677 1.00 0.00 C ATOM 563 CG GLU P 32 -4.642 7.425 3.415 1.00 0.00 C ATOM 564 CD GLU P 32 -5.044 8.733 4.125 1.00 0.00 C ATOM 565 OE1 GLU P 32 -5.575 9.655 3.457 1.00 0.00 O ATOM 566 OE2 GLU P 32 -4.850 8.845 5.361 1.00 0.00 O ATOM 0 H GLU P 32 -1.193 7.452 1.414 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.790 5.492 2.751 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.546 7.922 3.382 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -3.407 8.364 1.921 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -5.420 7.137 2.708 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -4.562 6.620 4.146 1.00 0.00 H new ATOM 573 N GLU P 33 -3.743 6.258 -0.308 1.00 0.00 N ATOM 574 CA GLU P 33 -4.579 5.732 -1.398 1.00 0.00 C ATOM 575 C GLU P 33 -4.274 4.254 -1.680 1.00 0.00 C ATOM 576 O GLU P 33 -5.189 3.430 -1.679 1.00 0.00 O ATOM 577 CB GLU P 33 -4.435 6.562 -2.682 1.00 0.00 C ATOM 578 CG GLU P 33 -5.086 7.945 -2.558 1.00 0.00 C ATOM 579 CD GLU P 33 -5.034 8.705 -3.897 1.00 0.00 C ATOM 580 OE1 GLU P 33 -3.968 9.267 -4.247 1.00 0.00 O ATOM 581 OE2 GLU P 33 -6.071 8.763 -4.605 1.00 0.00 O ATOM 0 H GLU P 33 -3.099 6.997 -0.592 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.613 5.810 -1.063 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.378 6.681 -2.918 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -4.889 6.023 -3.513 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -6.122 7.835 -2.239 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -4.575 8.523 -1.788 1.00 0.00 H new ATOM 588 N ILE P 34 -2.999 3.875 -1.832 1.00 0.00 N ATOM 589 CA ILE P 34 -2.643 2.461 -2.045 1.00 0.00 C ATOM 590 C ILE P 34 -2.902 1.596 -0.797 1.00 0.00 C ATOM 591 O ILE P 34 -3.134 0.393 -0.930 1.00 0.00 O ATOM 592 CB ILE P 34 -1.230 2.287 -2.648 1.00 0.00 C ATOM 593 CG1 ILE P 34 -0.061 2.668 -1.726 1.00 0.00 C ATOM 594 CG2 ILE P 34 -1.084 3.095 -3.948 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.311 1.582 -0.717 1.00 0.00 C ATOM 0 H ILE P 34 -2.205 4.515 -1.812 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.322 2.076 -2.806 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.159 1.213 -2.823 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.812 2.896 -2.338 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.319 3.579 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -0.081 2.956 -4.352 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -1.819 2.751 -4.675 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.248 4.152 -3.740 1.00 0.00 H new ATOM 0 HD11 ILE P 34 1.144 1.926 -0.103 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.547 1.369 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.602 0.676 -1.248 1.00 0.00 H new ATOM 607 N ALA P 35 -2.951 2.192 0.402 1.00 0.00 N ATOM 608 CA ALA P 35 -3.360 1.513 1.632 1.00 0.00 C ATOM 609 C ALA P 35 -4.837 1.094 1.576 1.00 0.00 C ATOM 610 O ALA P 35 -5.136 -0.088 1.738 1.00 0.00 O ATOM 611 CB ALA P 35 -3.072 2.387 2.863 1.00 0.00 C ATOM 0 H ALA P 35 -2.704 3.172 0.543 1.00 0.00 H new ATOM 0 HA ALA P 35 -2.768 0.603 1.723 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.385 1.860 3.764 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -2.004 2.597 2.918 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.623 3.324 2.781 1.00 0.00 H new ATOM 617 N VAL P 36 -5.773 2.004 1.269 1.00 0.00 N ATOM 618 CA VAL P 36 -7.202 1.645 1.166 1.00 0.00 C ATOM 619 C VAL P 36 -7.486 0.683 0.002 1.00 0.00 C ATOM 620 O VAL P 36 -8.366 -0.169 0.122 1.00 0.00 O ATOM 621 CB VAL P 36 -8.145 2.865 1.136 1.00 0.00 C ATOM 622 CG1 VAL P 36 -8.027 3.688 2.422 1.00 0.00 C ATOM 623 CG2 VAL P 36 -7.928 3.818 -0.040 1.00 0.00 C ATOM 0 H VAL P 36 -5.572 2.988 1.088 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.426 1.112 2.090 1.00 0.00 H new ATOM 0 HB VAL P 36 -9.136 2.424 1.028 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -8.704 4.541 2.371 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -8.291 3.066 3.277 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -7.003 4.043 2.534 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.637 4.644 0.025 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -6.911 4.209 -0.008 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -8.081 3.281 -0.976 1.00 0.00 H new ATOM 633 N TRP P 37 -6.694 0.729 -1.077 1.00 0.00 N ATOM 634 CA TRP P 37 -6.769 -0.225 -2.200 1.00 0.00 C ATOM 635 C TRP P 37 -6.243 -1.634 -1.850 1.00 0.00 C ATOM 636 O TRP P 37 -6.590 -2.601 -2.532 1.00 0.00 O ATOM 637 CB TRP P 37 -6.025 0.352 -3.417 1.00 0.00 C ATOM 638 CG TRP P 37 -6.457 1.696 -3.933 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.573 2.365 -3.569 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.763 2.585 -4.866 1.00 0.00 C ATOM 641 NE1 TRP P 37 -7.599 3.612 -4.157 1.00 0.00 N ATOM 642 CE2 TRP P 37 -6.511 3.797 -4.983 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.569 2.495 -5.616 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -6.096 4.863 -5.795 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -4.143 3.560 -6.435 1.00 0.00 C ATOM 646 CH2 TRP P 37 -4.901 4.741 -6.525 1.00 0.00 C ATOM 0 H TRP P 37 -5.972 1.439 -1.200 1.00 0.00 H new ATOM 0 HA TRP P 37 -7.825 -0.357 -2.438 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -4.967 0.416 -3.163 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -6.114 -0.364 -4.234 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -8.337 1.978 -2.911 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -8.329 4.307 -4.001 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -3.973 1.596 -5.561 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -6.687 5.765 -5.858 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -3.226 3.468 -6.998 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -4.566 5.553 -7.154 1.00 0.00 H new ATOM 657 N THR P 38 -5.455 -1.774 -0.776 1.00 0.00 N ATOM 658 CA THR P 38 -4.966 -3.057 -0.218 1.00 0.00 C ATOM 659 C THR P 38 -5.617 -3.430 1.127 1.00 0.00 C ATOM 660 O THR P 38 -5.291 -4.466 1.710 1.00 0.00 O ATOM 661 CB THR P 38 -3.429 -3.072 -0.101 1.00 0.00 C ATOM 662 OG1 THR P 38 -2.947 -1.961 0.616 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.739 -3.068 -1.464 1.00 0.00 C ATOM 0 H THR P 38 -5.123 -0.969 -0.245 1.00 0.00 H new ATOM 0 HA THR P 38 -5.271 -3.822 -0.932 1.00 0.00 H new ATOM 0 HB THR P 38 -3.195 -3.996 0.428 1.00 0.00 H new ATOM 0 HG1 THR P 38 -3.035 -1.154 0.067 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.658 -3.079 -1.325 1.00 0.00 H new ATOM 0 HG22 THR P 38 -3.041 -3.951 -2.027 1.00 0.00 H new ATOM 0 HG23 THR P 38 -3.025 -2.171 -2.014 1.00 0.00 H new ATOM 671 N ASN P 39 -6.562 -2.614 1.611 1.00 0.00 N ATOM 672 CA ASN P 39 -7.192 -2.672 2.938 1.00 0.00 C ATOM 673 C ASN P 39 -6.203 -2.573 4.133 1.00 0.00 C ATOM 674 O ASN P 39 -6.455 -3.085 5.225 1.00 0.00 O ATOM 675 CB ASN P 39 -8.198 -3.845 2.979 1.00 0.00 C ATOM 676 CG ASN P 39 -9.182 -3.769 4.138 1.00 0.00 C ATOM 677 OD1 ASN P 39 -9.194 -4.594 5.042 1.00 0.00 O ATOM 678 ND2 ASN P 39 -10.069 -2.796 4.137 1.00 0.00 N ATOM 0 H ASN P 39 -6.931 -1.846 1.051 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.769 -1.759 3.087 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -8.755 -3.867 2.042 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -7.646 -4.783 3.044 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -10.759 -2.734 4.886 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -10.066 -2.104 3.388 1.00 0.00 H new ATOM 685 N LEU P 40 -5.077 -1.886 3.924 1.00 0.00 N ATOM 686 CA LEU P 40 -4.101 -1.469 4.938 1.00 0.00 C ATOM 687 C LEU P 40 -4.427 -0.055 5.473 1.00 0.00 C ATOM 688 O LEU P 40 -5.331 0.630 4.986 1.00 0.00 O ATOM 689 CB LEU P 40 -2.689 -1.507 4.305 1.00 0.00 C ATOM 690 CG LEU P 40 -1.929 -2.839 4.437 1.00 0.00 C ATOM 691 CD1 LEU P 40 -2.645 -4.030 3.814 1.00 0.00 C ATOM 692 CD2 LEU P 40 -0.568 -2.706 3.760 1.00 0.00 C ATOM 0 H LEU P 40 -4.805 -1.588 2.987 1.00 0.00 H new ATOM 0 HA LEU P 40 -4.142 -2.151 5.787 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.780 -1.266 3.246 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -2.087 -0.721 4.760 1.00 0.00 H new ATOM 0 HG LEU P 40 -1.847 -3.033 5.506 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -2.043 -4.928 3.950 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -3.613 -4.165 4.296 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.792 -3.850 2.749 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.024 -3.646 3.850 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -0.708 -2.467 2.706 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.001 -1.910 4.240 1.00 0.00 H new ATOM 704 N THR P 41 -3.650 0.393 6.463 1.00 0.00 N ATOM 705 CA THR P 41 -3.601 1.788 6.944 1.00 0.00 C ATOM 706 C THR P 41 -2.263 2.425 6.546 1.00 0.00 C ATOM 707 O THR P 41 -1.266 1.718 6.368 1.00 0.00 O ATOM 708 CB THR P 41 -3.887 1.882 8.450 1.00 0.00 C ATOM 709 OG1 THR P 41 -3.933 3.239 8.835 1.00 0.00 O ATOM 710 CG2 THR P 41 -2.841 1.189 9.323 1.00 0.00 C ATOM 0 H THR P 41 -3.014 -0.221 6.973 1.00 0.00 H new ATOM 0 HA THR P 41 -4.395 2.358 6.463 1.00 0.00 H new ATOM 0 HB THR P 41 -4.839 1.374 8.605 1.00 0.00 H new ATOM 0 HG1 THR P 41 -4.117 3.300 9.796 1.00 0.00 H new ATOM 0 HG21 THR P 41 -3.113 1.299 10.373 1.00 0.00 H new ATOM 0 HG22 THR P 41 -2.798 0.130 9.068 1.00 0.00 H new ATOM 0 HG23 THR P 41 -1.865 1.643 9.151 1.00 0.00 H new ATOM 718 N GLU P 42 -2.206 3.751 6.390 1.00 0.00 N ATOM 719 CA GLU P 42 -1.009 4.433 5.872 1.00 0.00 C ATOM 720 C GLU P 42 0.226 4.253 6.767 1.00 0.00 C ATOM 721 O GLU P 42 1.339 4.175 6.253 1.00 0.00 O ATOM 722 CB GLU P 42 -1.300 5.912 5.564 1.00 0.00 C ATOM 723 CG GLU P 42 -1.581 6.836 6.762 1.00 0.00 C ATOM 724 CD GLU P 42 -0.329 7.264 7.557 1.00 0.00 C ATOM 725 OE1 GLU P 42 0.740 7.522 6.953 1.00 0.00 O ATOM 726 OE2 GLU P 42 -0.417 7.382 8.802 1.00 0.00 O ATOM 0 H GLU P 42 -2.977 4.379 6.615 1.00 0.00 H new ATOM 0 HA GLU P 42 -0.755 3.945 4.931 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -0.449 6.317 5.017 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.159 5.955 4.895 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.089 7.731 6.402 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.269 6.330 7.439 1.00 0.00 H new ATOM 733 N ALA P 43 0.046 4.086 8.081 1.00 0.00 N ATOM 734 CA ALA P 43 1.145 3.818 9.008 1.00 0.00 C ATOM 735 C ALA P 43 1.776 2.429 8.781 1.00 0.00 C ATOM 736 O ALA P 43 2.999 2.288 8.802 1.00 0.00 O ATOM 737 CB ALA P 43 0.623 3.979 10.441 1.00 0.00 C ATOM 0 H ALA P 43 -0.868 4.133 8.531 1.00 0.00 H new ATOM 0 HA ALA P 43 1.945 4.536 8.828 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.430 3.783 11.147 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.257 4.996 10.583 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -0.190 3.273 10.614 1.00 0.00 H new ATOM 743 N ARG P 44 0.956 1.408 8.484 1.00 0.00 N ATOM 744 CA ARG P 44 1.415 0.050 8.139 1.00 0.00 C ATOM 745 C ARG P 44 2.127 0.029 6.784 1.00 0.00 C ATOM 746 O ARG P 44 3.155 -0.630 6.642 1.00 0.00 O ATOM 747 CB ARG P 44 0.214 -0.912 8.207 1.00 0.00 C ATOM 748 CG ARG P 44 0.591 -2.373 7.918 1.00 0.00 C ATOM 749 CD ARG P 44 -0.591 -3.301 8.225 1.00 0.00 C ATOM 750 NE ARG P 44 -0.328 -4.674 7.760 1.00 0.00 N ATOM 751 CZ ARG P 44 -1.165 -5.695 7.787 1.00 0.00 C ATOM 752 NH1 ARG P 44 -2.369 -5.610 8.274 1.00 0.00 N ATOM 753 NH2 ARG P 44 -0.793 -6.843 7.314 1.00 0.00 N ATOM 0 H ARG P 44 -0.060 1.503 8.476 1.00 0.00 H new ATOM 0 HA ARG P 44 2.159 -0.286 8.861 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -0.238 -0.849 9.197 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -0.542 -0.590 7.491 1.00 0.00 H new ATOM 0 HG2 ARG P 44 0.884 -2.480 6.874 1.00 0.00 H new ATOM 0 HG3 ARG P 44 1.452 -2.659 8.521 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -0.781 -3.308 9.298 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -1.491 -2.918 7.744 1.00 0.00 H new ATOM 0 HE ARG P 44 0.600 -4.855 7.376 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.703 -4.726 8.657 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -2.979 -6.428 8.272 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.143 -6.955 6.923 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -1.436 -7.635 7.333 1.00 0.00 H new ATOM 767 N VAL P 45 1.650 0.822 5.822 1.00 0.00 N ATOM 768 CA VAL P 45 2.336 1.059 4.538 1.00 0.00 C ATOM 769 C VAL P 45 3.666 1.796 4.732 1.00 0.00 C ATOM 770 O VAL P 45 4.670 1.405 4.141 1.00 0.00 O ATOM 771 CB VAL P 45 1.401 1.803 3.565 1.00 0.00 C ATOM 772 CG1 VAL P 45 2.111 2.302 2.306 1.00 0.00 C ATOM 773 CG2 VAL P 45 0.270 0.868 3.129 1.00 0.00 C ATOM 0 H VAL P 45 0.767 1.326 5.908 1.00 0.00 H new ATOM 0 HA VAL P 45 2.582 0.093 4.098 1.00 0.00 H new ATOM 0 HB VAL P 45 1.025 2.672 4.105 1.00 0.00 H new ATOM 0 HG11 VAL P 45 1.396 2.816 1.664 1.00 0.00 H new ATOM 0 HG12 VAL P 45 2.908 2.991 2.586 1.00 0.00 H new ATOM 0 HG13 VAL P 45 2.537 1.455 1.768 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -0.392 1.394 2.441 1.00 0.00 H new ATOM 0 HG22 VAL P 45 0.691 -0.005 2.631 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -0.296 0.549 4.004 1.00 0.00 H new ATOM 783 N ARG P 46 3.725 2.813 5.600 1.00 0.00 N ATOM 784 CA ARG P 46 4.959 3.549 5.926 1.00 0.00 C ATOM 785 C ARG P 46 6.019 2.628 6.543 1.00 0.00 C ATOM 786 O ARG P 46 7.178 2.668 6.131 1.00 0.00 O ATOM 787 CB ARG P 46 4.583 4.731 6.838 1.00 0.00 C ATOM 788 CG ARG P 46 5.683 5.794 6.957 1.00 0.00 C ATOM 789 CD ARG P 46 5.327 6.857 8.007 1.00 0.00 C ATOM 790 NE ARG P 46 4.090 7.604 7.685 1.00 0.00 N ATOM 791 CZ ARG P 46 3.835 8.876 7.933 1.00 0.00 C ATOM 792 NH1 ARG P 46 4.716 9.685 8.453 1.00 0.00 N ATOM 793 NH2 ARG P 46 2.660 9.360 7.669 1.00 0.00 N ATOM 0 H ARG P 46 2.907 3.155 6.104 1.00 0.00 H new ATOM 0 HA ARG P 46 5.418 3.939 5.018 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.677 5.200 6.454 1.00 0.00 H new ATOM 0 HB3 ARG P 46 4.349 4.351 7.832 1.00 0.00 H new ATOM 0 HG2 ARG P 46 6.625 5.316 7.226 1.00 0.00 H new ATOM 0 HG3 ARG P 46 5.834 6.273 5.990 1.00 0.00 H new ATOM 0 HD2 ARG P 46 5.210 6.375 8.978 1.00 0.00 H new ATOM 0 HD3 ARG P 46 6.155 7.560 8.098 1.00 0.00 H new ATOM 0 HE ARG P 46 3.351 7.077 7.219 1.00 0.00 H new ATOM 0 HH11 ARG P 46 5.648 9.342 8.686 1.00 0.00 H new ATOM 0 HH12 ARG P 46 4.473 10.660 8.627 1.00 0.00 H new ATOM 0 HH21 ARG P 46 1.938 8.759 7.272 1.00 0.00 H new ATOM 0 HH22 ARG P 46 2.458 10.342 7.859 1.00 0.00 H new ATOM 807 N VAL P 47 5.608 1.731 7.443 1.00 0.00 N ATOM 808 CA VAL P 47 6.455 0.661 8.004 1.00 0.00 C ATOM 809 C VAL P 47 6.876 -0.357 6.933 1.00 0.00 C ATOM 810 O VAL P 47 8.032 -0.788 6.942 1.00 0.00 O ATOM 811 CB VAL P 47 5.749 -0.012 9.202 1.00 0.00 C ATOM 812 CG1 VAL P 47 6.462 -1.274 9.706 1.00 0.00 C ATOM 813 CG2 VAL P 47 5.681 0.959 10.390 1.00 0.00 C ATOM 0 H VAL P 47 4.658 1.723 7.814 1.00 0.00 H new ATOM 0 HA VAL P 47 7.376 1.115 8.371 1.00 0.00 H new ATOM 0 HB VAL P 47 4.761 -0.289 8.834 1.00 0.00 H new ATOM 0 HG11 VAL P 47 5.910 -1.692 10.548 1.00 0.00 H new ATOM 0 HG12 VAL P 47 6.511 -2.009 8.903 1.00 0.00 H new ATOM 0 HG13 VAL P 47 7.472 -1.018 10.026 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.181 0.474 11.228 1.00 0.00 H new ATOM 0 HG22 VAL P 47 6.691 1.244 10.685 1.00 0.00 H new ATOM 0 HG23 VAL P 47 5.122 1.849 10.101 1.00 0.00 H new ATOM 823 N TRP P 48 6.008 -0.704 5.975 1.00 0.00 N ATOM 824 CA TRP P 48 6.375 -1.573 4.847 1.00 0.00 C ATOM 825 C TRP P 48 7.455 -0.939 3.963 1.00 0.00 C ATOM 826 O TRP P 48 8.470 -1.581 3.707 1.00 0.00 O ATOM 827 CB TRP P 48 5.146 -1.970 4.015 1.00 0.00 C ATOM 828 CG TRP P 48 5.447 -2.966 2.934 1.00 0.00 C ATOM 829 CD1 TRP P 48 5.330 -4.308 3.057 1.00 0.00 C ATOM 830 CD2 TRP P 48 5.964 -2.736 1.580 1.00 0.00 C ATOM 831 NE1 TRP P 48 5.744 -4.922 1.891 1.00 0.00 N ATOM 832 CE2 TRP P 48 6.161 -4.004 0.951 1.00 0.00 C ATOM 833 CE3 TRP P 48 6.293 -1.592 0.817 1.00 0.00 C ATOM 834 CZ2 TRP P 48 6.671 -4.133 -0.351 1.00 0.00 C ATOM 835 CZ3 TRP P 48 6.806 -1.708 -0.489 1.00 0.00 C ATOM 836 CH2 TRP P 48 6.999 -2.973 -1.074 1.00 0.00 C ATOM 0 H TRP P 48 5.037 -0.393 5.958 1.00 0.00 H new ATOM 0 HA TRP P 48 6.796 -2.483 5.275 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.387 -2.385 4.679 1.00 0.00 H new ATOM 0 HB3 TRP P 48 4.719 -1.075 3.563 1.00 0.00 H new ATOM 0 HD1 TRP P 48 4.967 -4.822 3.935 1.00 0.00 H new ATOM 0 HE1 TRP P 48 5.741 -5.931 1.744 1.00 0.00 H new ATOM 0 HE3 TRP P 48 6.148 -0.611 1.244 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 6.809 -5.110 -0.791 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 7.054 -0.817 -1.047 1.00 0.00 H new ATOM 0 HH2 TRP P 48 7.398 -3.052 -2.075 1.00 0.00 H new ATOM 847 N PHE P 49 7.306 0.330 3.560 1.00 0.00 N ATOM 848 CA PHE P 49 8.322 1.038 2.766 1.00 0.00 C ATOM 849 C PHE P 49 9.647 1.206 3.529 1.00 0.00 C ATOM 850 O PHE P 49 10.717 1.042 2.936 1.00 0.00 O ATOM 851 CB PHE P 49 7.783 2.391 2.274 1.00 0.00 C ATOM 852 CG PHE P 49 6.995 2.304 0.979 1.00 0.00 C ATOM 853 CD1 PHE P 49 7.673 2.196 -0.252 1.00 0.00 C ATOM 854 CD2 PHE P 49 5.588 2.326 0.993 1.00 0.00 C ATOM 855 CE1 PHE P 49 6.949 2.095 -1.454 1.00 0.00 C ATOM 856 CE2 PHE P 49 4.864 2.216 -0.207 1.00 0.00 C ATOM 857 CZ PHE P 49 5.544 2.091 -1.428 1.00 0.00 C ATOM 0 H PHE P 49 6.483 0.893 3.773 1.00 0.00 H new ATOM 0 HA PHE P 49 8.541 0.420 1.895 1.00 0.00 H new ATOM 0 HB2 PHE P 49 7.146 2.821 3.047 1.00 0.00 H new ATOM 0 HB3 PHE P 49 8.620 3.075 2.134 1.00 0.00 H new ATOM 0 HD1 PHE P 49 8.753 2.191 -0.273 1.00 0.00 H new ATOM 0 HD2 PHE P 49 5.062 2.428 1.931 1.00 0.00 H new ATOM 0 HE1 PHE P 49 7.472 2.021 -2.396 1.00 0.00 H new ATOM 0 HE2 PHE P 49 3.784 2.228 -0.189 1.00 0.00 H new ATOM 0 HZ PHE P 49 4.987 1.992 -2.348 1.00 0.00 H new ATOM 867 N LYS P 50 9.598 1.447 4.849 1.00 0.00 N ATOM 868 CA LYS P 50 10.789 1.481 5.715 1.00 0.00 C ATOM 869 C LYS P 50 11.522 0.134 5.722 1.00 0.00 C ATOM 870 O LYS P 50 12.732 0.101 5.504 1.00 0.00 O ATOM 871 CB LYS P 50 10.380 1.940 7.126 1.00 0.00 C ATOM 872 CG LYS P 50 11.594 2.153 8.044 1.00 0.00 C ATOM 873 CD LYS P 50 11.163 2.683 9.418 1.00 0.00 C ATOM 874 CE LYS P 50 12.394 2.892 10.309 1.00 0.00 C ATOM 875 NZ LYS P 50 12.019 3.419 11.649 1.00 0.00 N ATOM 0 H LYS P 50 8.727 1.625 5.349 1.00 0.00 H new ATOM 0 HA LYS P 50 11.502 2.202 5.316 1.00 0.00 H new ATOM 0 HB2 LYS P 50 9.814 2.869 7.054 1.00 0.00 H new ATOM 0 HB3 LYS P 50 9.717 1.197 7.570 1.00 0.00 H new ATOM 0 HG2 LYS P 50 12.131 1.212 8.166 1.00 0.00 H new ATOM 0 HG3 LYS P 50 12.285 2.857 7.580 1.00 0.00 H new ATOM 0 HD2 LYS P 50 10.624 3.623 9.302 1.00 0.00 H new ATOM 0 HD3 LYS P 50 10.477 1.979 9.890 1.00 0.00 H new ATOM 0 HE2 LYS P 50 12.924 1.947 10.425 1.00 0.00 H new ATOM 0 HE3 LYS P 50 13.081 3.586 9.824 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 12.876 3.548 12.224 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 11.535 4.333 11.540 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 11.383 2.745 12.122 1.00 0.00 H new ATOM 889 N ASN P 51 10.800 -0.977 5.889 1.00 0.00 N ATOM 890 CA ASN P 51 11.371 -2.330 5.831 1.00 0.00 C ATOM 891 C ASN P 51 11.908 -2.671 4.431 1.00 0.00 C ATOM 892 O ASN P 51 13.026 -3.173 4.313 1.00 0.00 O ATOM 893 CB ASN P 51 10.327 -3.364 6.294 1.00 0.00 C ATOM 894 CG ASN P 51 10.292 -3.506 7.805 1.00 0.00 C ATOM 895 OD1 ASN P 51 10.966 -4.345 8.384 1.00 0.00 O ATOM 896 ND2 ASN P 51 9.532 -2.685 8.491 1.00 0.00 N ATOM 0 H ASN P 51 9.796 -0.966 6.070 1.00 0.00 H new ATOM 0 HA ASN P 51 12.224 -2.363 6.509 1.00 0.00 H new ATOM 0 HB2 ASN P 51 9.341 -3.068 5.936 1.00 0.00 H new ATOM 0 HB3 ASN P 51 10.552 -4.331 5.845 1.00 0.00 H new ATOM 0 HD21 ASN P 51 9.503 -2.747 9.509 1.00 0.00 H new ATOM 0 HD22 ASN P 51 8.970 -1.985 8.006 1.00 0.00 H new ATOM 903 N ARG P 52 11.158 -2.349 3.370 1.00 0.00 N ATOM 904 CA ARG P 52 11.538 -2.566 1.964 1.00 0.00 C ATOM 905 C ARG P 52 12.863 -1.879 1.627 1.00 0.00 C ATOM 906 O ARG P 52 13.746 -2.515 1.053 1.00 0.00 O ATOM 907 CB ARG P 52 10.381 -2.072 1.070 1.00 0.00 C ATOM 908 CG ARG P 52 10.587 -2.267 -0.439 1.00 0.00 C ATOM 909 CD ARG P 52 10.568 -3.738 -0.864 1.00 0.00 C ATOM 910 NE ARG P 52 10.680 -3.861 -2.329 1.00 0.00 N ATOM 911 CZ ARG P 52 10.301 -4.889 -3.065 1.00 0.00 C ATOM 912 NH1 ARG P 52 9.730 -5.951 -2.579 1.00 0.00 N ATOM 913 NH2 ARG P 52 10.484 -4.904 -4.348 1.00 0.00 N ATOM 0 H ARG P 52 10.240 -1.916 3.467 1.00 0.00 H new ATOM 0 HA ARG P 52 11.702 -3.628 1.784 1.00 0.00 H new ATOM 0 HB2 ARG P 52 9.469 -2.591 1.365 1.00 0.00 H new ATOM 0 HB3 ARG P 52 10.222 -1.011 1.264 1.00 0.00 H new ATOM 0 HG2 ARG P 52 9.807 -1.729 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG P 52 11.539 -1.824 -0.730 1.00 0.00 H new ATOM 0 HD2 ARG P 52 11.390 -4.270 -0.386 1.00 0.00 H new ATOM 0 HD3 ARG P 52 9.645 -4.207 -0.525 1.00 0.00 H new ATOM 0 HE ARG P 52 11.093 -3.071 -2.824 1.00 0.00 H new ATOM 0 HH11 ARG P 52 9.553 -6.021 -1.577 1.00 0.00 H new ATOM 0 HH12 ARG P 52 9.459 -6.714 -3.200 1.00 0.00 H new ATOM 0 HH21 ARG P 52 10.929 -4.110 -4.809 1.00 0.00 H new ATOM 0 HH22 ARG P 52 10.183 -5.709 -4.897 1.00 0.00 H new