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 Set 1.1: P 9 THR OG1 : rot -86:sc= 1.17 USER MOD Set 1.2: P 12 GLN : amide:sc= 2.11 K(o=3.3,f=2.1) USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : P 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 19 THR OG1 : rot 72:sc= 1.05 USER MOD Single : P 21 GLN : amide:sc= 0.412 K(o=0.41,f=-0.46) USER MOD Single : P 23 ASN : amide:sc= 1.15 K(o=1.2,f=-3.3!) 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= 0.00134 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -79:sc= 1.13 USER MOD Single : P 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 41 THR OG1 : rot 170:sc= 0.275 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -1.016 -9.959 3.048 1.00 0.00 N ATOM 179 CA THR P 9 -1.095 -11.225 2.293 1.00 0.00 C ATOM 180 C THR P 9 -0.225 -11.103 1.040 1.00 0.00 C ATOM 181 O THR P 9 0.161 -9.993 0.664 1.00 0.00 O ATOM 182 CB THR P 9 -2.525 -11.575 1.846 1.00 0.00 C ATOM 183 OG1 THR P 9 -3.040 -10.550 1.024 1.00 0.00 O ATOM 184 CG2 THR P 9 -3.498 -11.788 3.001 1.00 0.00 C ATOM 0 HA THR P 9 -0.752 -12.016 2.960 1.00 0.00 H new ATOM 0 HB THR P 9 -2.440 -12.518 1.307 1.00 0.00 H new ATOM 0 HG1 THR P 9 -3.442 -9.853 1.583 1.00 0.00 H new ATOM 0 HG21 THR P 9 -4.484 -12.031 2.606 1.00 0.00 H new ATOM 0 HG22 THR P 9 -3.146 -12.608 3.627 1.00 0.00 H new ATOM 0 HG23 THR P 9 -3.560 -10.878 3.597 1.00 0.00 H new ATOM 192 N SER P 10 0.049 -12.209 0.341 1.00 0.00 N ATOM 193 CA SER P 10 0.800 -12.205 -0.926 1.00 0.00 C ATOM 194 C SER P 10 0.223 -11.245 -1.979 1.00 0.00 C ATOM 195 O SER P 10 0.985 -10.602 -2.698 1.00 0.00 O ATOM 196 CB SER P 10 0.853 -13.628 -1.497 1.00 0.00 C ATOM 197 OG SER P 10 -0.455 -14.164 -1.635 1.00 0.00 O ATOM 0 H SER P 10 -0.244 -13.140 0.637 1.00 0.00 H new ATOM 0 HA SER P 10 1.802 -11.845 -0.694 1.00 0.00 H new ATOM 0 HB2 SER P 10 1.351 -13.618 -2.467 1.00 0.00 H new ATOM 0 HB3 SER P 10 1.445 -14.266 -0.841 1.00 0.00 H new ATOM 0 HG SER P 10 -0.400 -15.071 -2.002 1.00 0.00 H new ATOM 203 N GLN P 11 -1.102 -11.067 -2.021 1.00 0.00 N ATOM 204 CA GLN P 11 -1.792 -10.127 -2.918 1.00 0.00 C ATOM 205 C GLN P 11 -1.446 -8.662 -2.605 1.00 0.00 C ATOM 206 O GLN P 11 -1.119 -7.882 -3.500 1.00 0.00 O ATOM 207 CB GLN P 11 -3.312 -10.329 -2.786 1.00 0.00 C ATOM 208 CG GLN P 11 -3.782 -11.708 -3.277 1.00 0.00 C ATOM 209 CD GLN P 11 -5.281 -11.948 -3.062 1.00 0.00 C ATOM 210 OE1 GLN P 11 -5.975 -11.246 -2.333 1.00 0.00 O ATOM 211 NE2 GLN P 11 -5.841 -12.971 -3.672 1.00 0.00 N ATOM 0 H GLN P 11 -1.742 -11.584 -1.418 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.460 -10.334 -3.935 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -3.600 -10.204 -1.742 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -3.826 -9.553 -3.353 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -3.554 -11.806 -4.338 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.219 -12.483 -2.757 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -5.283 -13.568 -4.283 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -6.833 -13.167 -3.534 1.00 0.00 H new ATOM 220 N GLN P 12 -1.487 -8.288 -1.323 1.00 0.00 N ATOM 221 CA GLN P 12 -1.255 -6.914 -0.860 1.00 0.00 C ATOM 222 C GLN P 12 0.239 -6.555 -0.891 1.00 0.00 C ATOM 223 O GLN P 12 0.607 -5.433 -1.238 1.00 0.00 O ATOM 224 CB GLN P 12 -1.838 -6.768 0.553 1.00 0.00 C ATOM 225 CG GLN P 12 -3.369 -6.922 0.571 1.00 0.00 C ATOM 226 CD GLN P 12 -3.871 -7.275 1.962 1.00 0.00 C ATOM 227 OE1 GLN P 12 -3.685 -8.389 2.429 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.534 -6.394 2.659 1.00 0.00 N ATOM 0 H GLN P 12 -1.685 -8.941 -0.565 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.754 -6.216 -1.532 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.392 -7.517 1.207 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.568 -5.792 0.956 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.834 -5.994 0.239 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.667 -7.698 -0.134 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -4.696 -5.461 2.280 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -4.891 -6.638 3.583 1.00 0.00 H new ATOM 237 N LEU P 13 1.106 -7.531 -0.602 1.00 0.00 N ATOM 238 CA LEU P 13 2.559 -7.406 -0.729 1.00 0.00 C ATOM 239 C LEU P 13 2.980 -7.286 -2.206 1.00 0.00 C ATOM 240 O LEU P 13 3.831 -6.456 -2.527 1.00 0.00 O ATOM 241 CB LEU P 13 3.226 -8.604 -0.025 1.00 0.00 C ATOM 242 CG LEU P 13 3.003 -8.639 1.503 1.00 0.00 C ATOM 243 CD1 LEU P 13 3.409 -9.999 2.073 1.00 0.00 C ATOM 244 CD2 LEU P 13 3.808 -7.568 2.238 1.00 0.00 C ATOM 0 H LEU P 13 0.810 -8.448 -0.267 1.00 0.00 H new ATOM 0 HA LEU P 13 2.894 -6.489 -0.244 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.842 -9.527 -0.459 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.297 -8.579 -0.225 1.00 0.00 H new ATOM 0 HG LEU P 13 1.940 -8.451 1.657 1.00 0.00 H new ATOM 0 HD11 LEU P 13 3.245 -10.005 3.151 1.00 0.00 H new ATOM 0 HD12 LEU P 13 2.808 -10.782 1.610 1.00 0.00 H new ATOM 0 HD13 LEU P 13 4.464 -10.180 1.865 1.00 0.00 H new ATOM 0 HD21 LEU P 13 3.614 -7.638 3.308 1.00 0.00 H new ATOM 0 HD22 LEU P 13 4.871 -7.720 2.051 1.00 0.00 H new ATOM 0 HD23 LEU P 13 3.514 -6.582 1.879 1.00 0.00 H new ATOM 256 N GLN P 14 2.339 -8.023 -3.123 1.00 0.00 N ATOM 257 CA GLN P 14 2.558 -7.874 -4.570 1.00 0.00 C ATOM 258 C GLN P 14 2.097 -6.497 -5.081 1.00 0.00 C ATOM 259 O GLN P 14 2.779 -5.897 -5.910 1.00 0.00 O ATOM 260 CB GLN P 14 1.857 -9.024 -5.311 1.00 0.00 C ATOM 261 CG GLN P 14 2.121 -9.026 -6.824 1.00 0.00 C ATOM 262 CD GLN P 14 1.422 -10.198 -7.513 1.00 0.00 C ATOM 263 OE1 GLN P 14 0.378 -10.057 -8.138 1.00 0.00 O ATOM 264 NE2 GLN P 14 1.954 -11.401 -7.423 1.00 0.00 N ATOM 0 H GLN P 14 1.654 -8.740 -2.884 1.00 0.00 H new ATOM 0 HA GLN P 14 3.628 -7.927 -4.771 1.00 0.00 H new ATOM 0 HB2 GLN P 14 2.189 -9.973 -4.891 1.00 0.00 H new ATOM 0 HB3 GLN P 14 0.783 -8.957 -5.137 1.00 0.00 H new ATOM 0 HG2 GLN P 14 1.773 -8.088 -7.256 1.00 0.00 H new ATOM 0 HG3 GLN P 14 3.194 -9.082 -7.007 1.00 0.00 H new ATOM 0 HE21 GLN P 14 2.823 -11.537 -6.907 1.00 0.00 H new ATOM 0 HE22 GLN P 14 1.497 -12.196 -7.870 1.00 0.00 H new ATOM 273 N GLU P 15 0.991 -5.952 -4.564 1.00 0.00 N ATOM 274 CA GLU P 15 0.532 -4.595 -4.904 1.00 0.00 C ATOM 275 C GLU P 15 1.507 -3.510 -4.401 1.00 0.00 C ATOM 276 O GLU P 15 1.749 -2.521 -5.094 1.00 0.00 O ATOM 277 CB GLU P 15 -0.885 -4.383 -4.347 1.00 0.00 C ATOM 278 CG GLU P 15 -1.614 -3.171 -4.948 1.00 0.00 C ATOM 279 CD GLU P 15 -2.013 -3.412 -6.420 1.00 0.00 C ATOM 280 OE1 GLU P 15 -3.089 -4.012 -6.669 1.00 0.00 O ATOM 281 OE2 GLU P 15 -1.267 -2.999 -7.336 1.00 0.00 O ATOM 0 H GLU P 15 0.387 -6.436 -3.899 1.00 0.00 H new ATOM 0 HA GLU P 15 0.506 -4.500 -5.990 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.476 -5.280 -4.533 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -0.825 -4.260 -3.266 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -2.506 -2.956 -4.360 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -0.971 -2.293 -4.885 1.00 0.00 H new ATOM 288 N LEU P 16 2.135 -3.709 -3.235 1.00 0.00 N ATOM 289 CA LEU P 16 3.199 -2.833 -2.729 1.00 0.00 C ATOM 290 C LEU P 16 4.499 -2.942 -3.545 1.00 0.00 C ATOM 291 O LEU P 16 5.127 -1.917 -3.808 1.00 0.00 O ATOM 292 CB LEU P 16 3.419 -3.110 -1.232 1.00 0.00 C ATOM 293 CG LEU P 16 2.462 -2.282 -0.353 1.00 0.00 C ATOM 294 CD1 LEU P 16 2.281 -2.939 1.015 1.00 0.00 C ATOM 295 CD2 LEU P 16 2.996 -0.865 -0.132 1.00 0.00 C ATOM 0 H LEU P 16 1.918 -4.487 -2.613 1.00 0.00 H new ATOM 0 HA LEU P 16 2.878 -1.798 -2.849 1.00 0.00 H new ATOM 0 HB2 LEU P 16 3.270 -4.171 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU P 16 4.450 -2.877 -0.966 1.00 0.00 H new ATOM 0 HG LEU P 16 1.508 -2.236 -0.878 1.00 0.00 H new ATOM 0 HD11 LEU P 16 1.602 -2.338 1.620 1.00 0.00 H new ATOM 0 HD12 LEU P 16 1.865 -3.938 0.887 1.00 0.00 H new ATOM 0 HD13 LEU P 16 3.247 -3.009 1.515 1.00 0.00 H new ATOM 0 HD21 LEU P 16 2.298 -0.306 0.492 1.00 0.00 H new ATOM 0 HD22 LEU P 16 3.966 -0.915 0.363 1.00 0.00 H new ATOM 0 HD23 LEU P 16 3.105 -0.363 -1.093 1.00 0.00 H new ATOM 307 N GLU P 17 4.872 -4.126 -4.045 1.00 0.00 N ATOM 308 CA GLU P 17 5.977 -4.253 -5.009 1.00 0.00 C ATOM 309 C GLU P 17 5.654 -3.593 -6.361 1.00 0.00 C ATOM 310 O GLU P 17 6.509 -2.908 -6.925 1.00 0.00 O ATOM 311 CB GLU P 17 6.383 -5.720 -5.225 1.00 0.00 C ATOM 312 CG GLU P 17 7.071 -6.324 -3.996 1.00 0.00 C ATOM 313 CD GLU P 17 7.886 -7.573 -4.375 1.00 0.00 C ATOM 314 OE1 GLU P 17 7.297 -8.660 -4.584 1.00 0.00 O ATOM 315 OE2 GLU P 17 9.135 -7.460 -4.455 1.00 0.00 O ATOM 0 H GLU P 17 4.427 -5.010 -3.800 1.00 0.00 H new ATOM 0 HA GLU P 17 6.820 -3.721 -4.568 1.00 0.00 H new ATOM 0 HB2 GLU P 17 5.497 -6.307 -5.467 1.00 0.00 H new ATOM 0 HB3 GLU P 17 7.053 -5.786 -6.082 1.00 0.00 H new ATOM 0 HG2 GLU P 17 7.727 -5.582 -3.541 1.00 0.00 H new ATOM 0 HG3 GLU P 17 6.322 -6.587 -3.249 1.00 0.00 H new ATOM 322 N ALA P 18 4.417 -3.725 -6.856 1.00 0.00 N ATOM 323 CA ALA P 18 3.946 -3.046 -8.066 1.00 0.00 C ATOM 324 C ALA P 18 3.949 -1.510 -7.906 1.00 0.00 C ATOM 325 O ALA P 18 4.324 -0.787 -8.833 1.00 0.00 O ATOM 326 CB ALA P 18 2.554 -3.582 -8.422 1.00 0.00 C ATOM 0 H ALA P 18 3.707 -4.314 -6.421 1.00 0.00 H new ATOM 0 HA ALA P 18 4.633 -3.259 -8.885 1.00 0.00 H new ATOM 0 HB1 ALA P 18 2.192 -3.084 -9.322 1.00 0.00 H new ATOM 0 HB2 ALA P 18 2.612 -4.656 -8.600 1.00 0.00 H new ATOM 0 HB3 ALA P 18 1.867 -3.387 -7.598 1.00 0.00 H new ATOM 332 N THR P 19 3.613 -1.017 -6.710 1.00 0.00 N ATOM 333 CA THR P 19 3.722 0.399 -6.321 1.00 0.00 C ATOM 334 C THR P 19 5.187 0.852 -6.290 1.00 0.00 C ATOM 335 O THR P 19 5.528 1.871 -6.890 1.00 0.00 O ATOM 336 CB THR P 19 3.053 0.626 -4.951 1.00 0.00 C ATOM 337 OG1 THR P 19 1.684 0.283 -5.010 1.00 0.00 O ATOM 338 CG2 THR P 19 3.103 2.073 -4.465 1.00 0.00 C ATOM 0 H THR P 19 3.247 -1.606 -5.962 1.00 0.00 H new ATOM 0 HA THR P 19 3.204 1.000 -7.068 1.00 0.00 H new ATOM 0 HB THR P 19 3.618 -0.001 -4.262 1.00 0.00 H new ATOM 0 HG1 THR P 19 1.593 -0.691 -5.061 1.00 0.00 H new ATOM 0 HG21 THR P 19 2.611 2.148 -3.495 1.00 0.00 H new ATOM 0 HG22 THR P 19 4.142 2.389 -4.371 1.00 0.00 H new ATOM 0 HG23 THR P 19 2.592 2.715 -5.182 1.00 0.00 H new ATOM 346 N PHE P 20 6.077 0.071 -5.670 1.00 0.00 N ATOM 347 CA PHE P 20 7.507 0.380 -5.549 1.00 0.00 C ATOM 348 C PHE P 20 8.219 0.446 -6.911 1.00 0.00 C ATOM 349 O PHE P 20 8.980 1.383 -7.156 1.00 0.00 O ATOM 350 CB PHE P 20 8.149 -0.663 -4.621 1.00 0.00 C ATOM 351 CG PHE P 20 9.618 -0.441 -4.311 1.00 0.00 C ATOM 352 CD1 PHE P 20 10.003 0.485 -3.323 1.00 0.00 C ATOM 353 CD2 PHE P 20 10.604 -1.185 -4.990 1.00 0.00 C ATOM 354 CE1 PHE P 20 11.362 0.659 -3.006 1.00 0.00 C ATOM 355 CE2 PHE P 20 11.963 -1.014 -4.669 1.00 0.00 C ATOM 356 CZ PHE P 20 12.342 -0.096 -3.674 1.00 0.00 C ATOM 0 H PHE P 20 5.819 -0.812 -5.229 1.00 0.00 H new ATOM 0 HA PHE P 20 7.617 1.376 -5.121 1.00 0.00 H new ATOM 0 HB2 PHE P 20 7.595 -0.679 -3.682 1.00 0.00 H new ATOM 0 HB3 PHE P 20 8.036 -1.647 -5.075 1.00 0.00 H new ATOM 0 HD1 PHE P 20 9.252 1.064 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE P 20 10.316 -1.888 -5.758 1.00 0.00 H new ATOM 0 HE1 PHE P 20 11.653 1.373 -2.249 1.00 0.00 H new ATOM 0 HE2 PHE P 20 12.716 -1.589 -5.188 1.00 0.00 H new ATOM 0 HZ PHE P 20 13.385 0.029 -3.423 1.00 0.00 H new ATOM 366 N GLN P 21 7.940 -0.483 -7.836 1.00 0.00 N ATOM 367 CA GLN P 21 8.535 -0.459 -9.184 1.00 0.00 C ATOM 368 C GLN P 21 7.962 0.646 -10.096 1.00 0.00 C ATOM 369 O GLN P 21 8.613 1.023 -11.074 1.00 0.00 O ATOM 370 CB GLN P 21 8.509 -1.861 -9.823 1.00 0.00 C ATOM 371 CG GLN P 21 7.124 -2.406 -10.208 1.00 0.00 C ATOM 372 CD GLN P 21 6.561 -1.843 -11.515 1.00 0.00 C ATOM 373 OE1 GLN P 21 7.125 -1.999 -12.590 1.00 0.00 O ATOM 374 NE2 GLN P 21 5.425 -1.178 -11.481 1.00 0.00 N ATOM 0 H GLN P 21 7.304 -1.264 -7.676 1.00 0.00 H new ATOM 0 HA GLN P 21 9.582 -0.181 -9.064 1.00 0.00 H new ATOM 0 HB2 GLN P 21 9.130 -1.841 -10.718 1.00 0.00 H new ATOM 0 HB3 GLN P 21 8.972 -2.562 -9.129 1.00 0.00 H new ATOM 0 HG2 GLN P 21 7.185 -3.491 -10.291 1.00 0.00 H new ATOM 0 HG3 GLN P 21 6.424 -2.187 -9.402 1.00 0.00 H new ATOM 0 HE21 GLN P 21 4.942 -1.039 -10.594 1.00 0.00 H new ATOM 0 HE22 GLN P 21 5.028 -0.802 -12.342 1.00 0.00 H new ATOM 383 N ARG P 22 6.786 1.206 -9.766 1.00 0.00 N ATOM 384 CA ARG P 22 6.231 2.410 -10.416 1.00 0.00 C ATOM 385 C ARG P 22 6.910 3.674 -9.880 1.00 0.00 C ATOM 386 O ARG P 22 7.368 4.511 -10.658 1.00 0.00 O ATOM 387 CB ARG P 22 4.704 2.456 -10.212 1.00 0.00 C ATOM 388 CG ARG P 22 4.037 3.587 -11.012 1.00 0.00 C ATOM 389 CD ARG P 22 2.562 3.734 -10.617 1.00 0.00 C ATOM 390 NE ARG P 22 1.873 4.738 -11.451 1.00 0.00 N ATOM 391 CZ ARG P 22 1.856 6.052 -11.288 1.00 0.00 C ATOM 392 NH1 ARG P 22 2.499 6.657 -10.330 1.00 0.00 N ATOM 393 NH2 ARG P 22 1.175 6.799 -12.108 1.00 0.00 N ATOM 0 H ARG P 22 6.185 0.832 -9.031 1.00 0.00 H new ATOM 0 HA ARG P 22 6.430 2.364 -11.487 1.00 0.00 H new ATOM 0 HB2 ARG P 22 4.272 1.501 -10.510 1.00 0.00 H new ATOM 0 HB3 ARG P 22 4.486 2.588 -9.152 1.00 0.00 H new ATOM 0 HG2 ARG P 22 4.562 4.525 -10.832 1.00 0.00 H new ATOM 0 HG3 ARG P 22 4.114 3.379 -12.079 1.00 0.00 H new ATOM 0 HD2 ARG P 22 2.060 2.771 -10.717 1.00 0.00 H new ATOM 0 HD3 ARG P 22 2.493 4.022 -9.568 1.00 0.00 H new ATOM 0 HE ARG P 22 1.348 4.377 -12.247 1.00 0.00 H new ATOM 0 HH11 ARG P 22 3.048 6.115 -9.662 1.00 0.00 H new ATOM 0 HH12 ARG P 22 2.454 7.673 -10.248 1.00 0.00 H new ATOM 0 HH21 ARG P 22 0.655 6.372 -12.875 1.00 0.00 H new ATOM 0 HH22 ARG P 22 1.161 7.811 -11.984 1.00 0.00 H new ATOM 407 N ASN P 23 6.984 3.794 -8.553 1.00 0.00 N ATOM 408 CA ASN P 23 7.606 4.901 -7.829 1.00 0.00 C ATOM 409 C ASN P 23 8.111 4.436 -6.446 1.00 0.00 C ATOM 410 O ASN P 23 7.318 4.152 -5.547 1.00 0.00 O ATOM 411 CB ASN P 23 6.607 6.082 -7.742 1.00 0.00 C ATOM 412 CG ASN P 23 5.158 5.704 -7.449 1.00 0.00 C ATOM 413 OD1 ASN P 23 4.286 5.787 -8.304 1.00 0.00 O ATOM 414 ND2 ASN P 23 4.845 5.287 -6.248 1.00 0.00 N ATOM 0 H ASN P 23 6.594 3.090 -7.927 1.00 0.00 H new ATOM 0 HA ASN P 23 8.485 5.252 -8.369 1.00 0.00 H new ATOM 0 HB2 ASN P 23 6.949 6.766 -6.965 1.00 0.00 H new ATOM 0 HB3 ASN P 23 6.637 6.629 -8.684 1.00 0.00 H new ATOM 0 HD21 ASN P 23 3.881 5.034 -6.031 1.00 0.00 H new ATOM 0 HD22 ASN P 23 5.565 5.215 -5.529 1.00 0.00 H new ATOM 421 N ARG P 24 9.437 4.403 -6.250 1.00 0.00 N ATOM 422 CA ARG P 24 10.071 3.916 -5.004 1.00 0.00 C ATOM 423 C ARG P 24 9.830 4.826 -3.795 1.00 0.00 C ATOM 424 O ARG P 24 9.849 4.348 -2.661 1.00 0.00 O ATOM 425 CB ARG P 24 11.580 3.707 -5.222 1.00 0.00 C ATOM 426 CG ARG P 24 11.885 2.568 -6.208 1.00 0.00 C ATOM 427 CD ARG P 24 13.390 2.280 -6.294 1.00 0.00 C ATOM 428 NE ARG P 24 14.135 3.377 -6.947 1.00 0.00 N ATOM 429 CZ ARG P 24 15.448 3.487 -7.045 1.00 0.00 C ATOM 430 NH1 ARG P 24 16.259 2.592 -6.552 1.00 0.00 N ATOM 431 NH2 ARG P 24 15.981 4.509 -7.649 1.00 0.00 N ATOM 0 H ARG P 24 10.108 4.714 -6.952 1.00 0.00 H new ATOM 0 HA ARG P 24 9.594 2.965 -4.769 1.00 0.00 H new ATOM 0 HB2 ARG P 24 12.021 4.632 -5.594 1.00 0.00 H new ATOM 0 HB3 ARG P 24 12.055 3.490 -4.265 1.00 0.00 H new ATOM 0 HG2 ARG P 24 11.359 1.666 -5.896 1.00 0.00 H new ATOM 0 HG3 ARG P 24 11.508 2.831 -7.196 1.00 0.00 H new ATOM 0 HD2 ARG P 24 13.785 2.122 -5.291 1.00 0.00 H new ATOM 0 HD3 ARG P 24 13.550 1.355 -6.848 1.00 0.00 H new ATOM 0 HE ARG P 24 13.580 4.124 -7.364 1.00 0.00 H new ATOM 0 HH11 ARG P 24 15.884 1.774 -6.072 1.00 0.00 H new ATOM 0 HH12 ARG P 24 17.268 2.710 -6.647 1.00 0.00 H new ATOM 0 HH21 ARG P 24 15.384 5.232 -8.051 1.00 0.00 H new ATOM 0 HH22 ARG P 24 16.995 4.587 -7.721 1.00 0.00 H new ATOM 445 N TYR P 25 9.600 6.118 -4.030 1.00 0.00 N ATOM 446 CA TYR P 25 9.353 7.154 -3.017 1.00 0.00 C ATOM 447 C TYR P 25 7.947 7.779 -3.198 1.00 0.00 C ATOM 448 O TYR P 25 7.836 8.916 -3.672 1.00 0.00 O ATOM 449 CB TYR P 25 10.486 8.200 -3.074 1.00 0.00 C ATOM 450 CG TYR P 25 11.834 7.733 -2.543 1.00 0.00 C ATOM 451 CD1 TYR P 25 12.693 6.956 -3.347 1.00 0.00 C ATOM 452 CD2 TYR P 25 12.239 8.097 -1.244 1.00 0.00 C ATOM 453 CE1 TYR P 25 13.945 6.535 -2.853 1.00 0.00 C ATOM 454 CE2 TYR P 25 13.493 7.685 -0.749 1.00 0.00 C ATOM 455 CZ TYR P 25 14.352 6.906 -1.552 1.00 0.00 C ATOM 456 OH TYR P 25 15.541 6.482 -1.047 1.00 0.00 O ATOM 0 H TYR P 25 9.579 6.493 -4.978 1.00 0.00 H new ATOM 0 HA TYR P 25 9.359 6.710 -2.022 1.00 0.00 H new ATOM 0 HB2 TYR P 25 10.613 8.517 -4.109 1.00 0.00 H new ATOM 0 HB3 TYR P 25 10.176 9.078 -2.507 1.00 0.00 H new ATOM 0 HD1 TYR P 25 12.390 6.682 -4.347 1.00 0.00 H new ATOM 0 HD2 TYR P 25 11.586 8.694 -0.625 1.00 0.00 H new ATOM 0 HE1 TYR P 25 14.593 5.929 -3.469 1.00 0.00 H new ATOM 0 HE2 TYR P 25 13.797 7.967 0.248 1.00 0.00 H new ATOM 0 HH TYR P 25 15.656 6.835 -0.140 1.00 0.00 H new ATOM 466 N PRO P 26 6.857 7.059 -2.857 1.00 0.00 N ATOM 467 CA PRO P 26 5.499 7.605 -2.899 1.00 0.00 C ATOM 468 C PRO P 26 5.286 8.674 -1.817 1.00 0.00 C ATOM 469 O PRO P 26 5.837 8.579 -0.716 1.00 0.00 O ATOM 470 CB PRO P 26 4.562 6.409 -2.710 1.00 0.00 C ATOM 471 CG PRO P 26 5.402 5.401 -1.933 1.00 0.00 C ATOM 472 CD PRO P 26 6.836 5.684 -2.369 1.00 0.00 C ATOM 0 HA PRO P 26 5.304 8.111 -3.845 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.664 6.689 -2.159 1.00 0.00 H new ATOM 0 HB3 PRO P 26 4.235 6.003 -3.667 1.00 0.00 H new ATOM 0 HG2 PRO P 26 5.281 5.529 -0.857 1.00 0.00 H new ATOM 0 HG3 PRO P 26 5.111 4.377 -2.167 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.527 5.558 -1.536 1.00 0.00 H new ATOM 0 HD3 PRO P 26 7.148 4.990 -3.150 1.00 0.00 H new ATOM 480 N ASP P 27 4.448 9.667 -2.107 1.00 0.00 N ATOM 481 CA ASP P 27 4.032 10.698 -1.144 1.00 0.00 C ATOM 482 C ASP P 27 2.966 10.151 -0.172 1.00 0.00 C ATOM 483 O ASP P 27 2.348 9.119 -0.433 1.00 0.00 O ATOM 484 CB ASP P 27 3.554 11.944 -1.913 1.00 0.00 C ATOM 485 CG ASP P 27 3.434 13.221 -1.056 1.00 0.00 C ATOM 486 OD1 ASP P 27 3.893 13.237 0.112 1.00 0.00 O ATOM 487 OD2 ASP P 27 2.895 14.233 -1.565 1.00 0.00 O ATOM 0 H ASP P 27 4.030 9.784 -3.030 1.00 0.00 H new ATOM 0 HA ASP P 27 4.881 10.989 -0.525 1.00 0.00 H new ATOM 0 HB2 ASP P 27 4.246 12.136 -2.733 1.00 0.00 H new ATOM 0 HB3 ASP P 27 2.583 11.729 -2.359 1.00 0.00 H new ATOM 492 N MET P 28 2.724 10.818 0.957 1.00 0.00 N ATOM 493 CA MET P 28 1.833 10.311 2.013 1.00 0.00 C ATOM 494 C MET P 28 0.367 10.188 1.560 1.00 0.00 C ATOM 495 O MET P 28 -0.333 9.274 1.995 1.00 0.00 O ATOM 496 CB MET P 28 1.956 11.178 3.276 1.00 0.00 C ATOM 497 CG MET P 28 3.386 11.184 3.836 1.00 0.00 C ATOM 498 SD MET P 28 4.036 9.551 4.301 1.00 0.00 S ATOM 499 CE MET P 28 5.742 9.738 3.713 1.00 0.00 C ATOM 0 H MET P 28 3.138 11.726 1.170 1.00 0.00 H new ATOM 0 HA MET P 28 2.160 9.297 2.245 1.00 0.00 H new ATOM 0 HB2 MET P 28 1.653 12.199 3.045 1.00 0.00 H new ATOM 0 HB3 MET P 28 1.270 10.807 4.038 1.00 0.00 H new ATOM 0 HG2 MET P 28 4.050 11.624 3.092 1.00 0.00 H new ATOM 0 HG3 MET P 28 3.414 11.833 4.712 1.00 0.00 H new ATOM 0 HE1 MET P 28 6.299 8.823 3.916 1.00 0.00 H new ATOM 0 HE2 MET P 28 5.738 9.930 2.640 1.00 0.00 H new ATOM 0 HE3 MET P 28 6.215 10.573 4.230 1.00 0.00 H new ATOM 509 N SER P 29 -0.083 11.036 0.629 1.00 0.00 N ATOM 510 CA SER P 29 -1.385 10.906 -0.043 1.00 0.00 C ATOM 511 C SER P 29 -1.439 9.698 -0.992 1.00 0.00 C ATOM 512 O SER P 29 -2.443 8.985 -1.026 1.00 0.00 O ATOM 513 CB SER P 29 -1.705 12.197 -0.804 1.00 0.00 C ATOM 514 OG SER P 29 -0.639 12.538 -1.680 1.00 0.00 O ATOM 0 H SER P 29 0.453 11.845 0.315 1.00 0.00 H new ATOM 0 HA SER P 29 -2.137 10.736 0.728 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.625 12.071 -1.374 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.876 13.009 -0.098 1.00 0.00 H new ATOM 0 HG SER P 29 -0.861 13.364 -2.159 1.00 0.00 H new ATOM 520 N THR P 30 -0.345 9.402 -1.702 1.00 0.00 N ATOM 521 CA THR P 30 -0.194 8.192 -2.528 1.00 0.00 C ATOM 522 C THR P 30 -0.220 6.934 -1.657 1.00 0.00 C ATOM 523 O THR P 30 -0.941 5.988 -1.970 1.00 0.00 O ATOM 524 CB THR P 30 1.118 8.225 -3.337 1.00 0.00 C ATOM 525 OG1 THR P 30 1.324 9.480 -3.953 1.00 0.00 O ATOM 526 CG2 THR P 30 1.163 7.161 -4.434 1.00 0.00 C ATOM 0 H THR P 30 0.477 10.006 -1.721 1.00 0.00 H new ATOM 0 HA THR P 30 -1.034 8.168 -3.223 1.00 0.00 H new ATOM 0 HB THR P 30 1.903 8.027 -2.607 1.00 0.00 H new ATOM 0 HG1 THR P 30 2.165 9.464 -4.455 1.00 0.00 H new ATOM 0 HG21 THR P 30 2.109 7.231 -4.971 1.00 0.00 H new ATOM 0 HG22 THR P 30 1.073 6.172 -3.985 1.00 0.00 H new ATOM 0 HG23 THR P 30 0.339 7.320 -5.129 1.00 0.00 H new ATOM 534 N ARG P 31 0.508 6.936 -0.528 1.00 0.00 N ATOM 535 CA ARG P 31 0.529 5.834 0.452 1.00 0.00 C ATOM 536 C ARG P 31 -0.847 5.599 1.074 1.00 0.00 C ATOM 537 O ARG P 31 -1.258 4.452 1.212 1.00 0.00 O ATOM 538 CB ARG P 31 1.580 6.094 1.548 1.00 0.00 C ATOM 539 CG ARG P 31 3.015 6.064 0.999 1.00 0.00 C ATOM 540 CD ARG P 31 4.066 6.264 2.099 1.00 0.00 C ATOM 541 NE ARG P 31 5.291 6.861 1.534 1.00 0.00 N ATOM 542 CZ ARG P 31 6.539 6.731 1.936 1.00 0.00 C ATOM 543 NH1 ARG P 31 6.876 6.018 2.972 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.472 7.353 1.281 1.00 0.00 N ATOM 0 H ARG P 31 1.109 7.717 -0.265 1.00 0.00 H new ATOM 0 HA ARG P 31 0.805 4.928 -0.088 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.390 7.064 2.008 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.478 5.344 2.332 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.191 5.110 0.501 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.129 6.843 0.245 1.00 0.00 H new ATOM 0 HD2 ARG P 31 3.666 6.910 2.881 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.301 5.307 2.565 1.00 0.00 H new ATOM 0 HE ARG P 31 5.153 7.458 0.718 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.160 5.530 3.510 1.00 0.00 H new ATOM 0 HH12 ARG P 31 7.856 5.947 3.245 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.232 7.928 0.473 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.445 7.267 1.574 1.00 0.00 H new ATOM 558 N GLU P 32 -1.582 6.661 1.399 1.00 0.00 N ATOM 559 CA GLU P 32 -2.950 6.566 1.923 1.00 0.00 C ATOM 560 C GLU P 32 -3.935 5.996 0.886 1.00 0.00 C ATOM 561 O GLU P 32 -4.746 5.136 1.229 1.00 0.00 O ATOM 562 CB GLU P 32 -3.395 7.949 2.426 1.00 0.00 C ATOM 563 CG GLU P 32 -4.797 7.944 3.052 1.00 0.00 C ATOM 564 CD GLU P 32 -5.181 9.347 3.563 1.00 0.00 C ATOM 565 OE1 GLU P 32 -5.555 10.218 2.740 1.00 0.00 O ATOM 566 OE2 GLU P 32 -5.130 9.588 4.794 1.00 0.00 O ATOM 0 H GLU P 32 -1.246 7.620 1.307 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.953 5.863 2.756 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.677 8.309 3.163 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -3.378 8.653 1.594 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -5.527 7.610 2.315 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -4.828 7.232 3.877 1.00 0.00 H new ATOM 573 N GLU P 33 -3.840 6.395 -0.387 1.00 0.00 N ATOM 574 CA GLU P 33 -4.644 5.790 -1.457 1.00 0.00 C ATOM 575 C GLU P 33 -4.327 4.300 -1.618 1.00 0.00 C ATOM 576 O GLU P 33 -5.247 3.488 -1.551 1.00 0.00 O ATOM 577 CB GLU P 33 -4.451 6.534 -2.790 1.00 0.00 C ATOM 578 CG GLU P 33 -5.323 7.790 -2.910 1.00 0.00 C ATOM 579 CD GLU P 33 -6.833 7.462 -2.920 1.00 0.00 C ATOM 580 OE1 GLU P 33 -7.295 6.710 -3.814 1.00 0.00 O ATOM 581 OE2 GLU P 33 -7.570 7.959 -2.035 1.00 0.00 O ATOM 0 H GLU P 33 -3.214 7.135 -0.703 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.691 5.882 -1.168 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.403 6.815 -2.894 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -4.683 5.858 -3.613 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -5.105 8.460 -2.079 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -5.064 8.322 -3.825 1.00 0.00 H new ATOM 588 N ILE P 34 -3.056 3.896 -1.740 1.00 0.00 N ATOM 589 CA ILE P 34 -2.739 2.467 -1.900 1.00 0.00 C ATOM 590 C ILE P 34 -3.047 1.645 -0.637 1.00 0.00 C ATOM 591 O ILE P 34 -3.364 0.463 -0.755 1.00 0.00 O ATOM 592 CB ILE P 34 -1.339 2.215 -2.503 1.00 0.00 C ATOM 593 CG1 ILE P 34 -0.130 2.593 -1.634 1.00 0.00 C ATOM 594 CG2 ILE P 34 -1.203 2.964 -3.840 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.151 1.642 -0.472 1.00 0.00 C ATOM 0 H ILE P 34 -2.248 4.518 -1.732 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.426 2.085 -2.655 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.302 1.131 -2.608 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.755 2.639 -2.269 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.288 3.595 -1.234 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -0.214 2.782 -4.260 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -1.963 2.608 -4.535 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.336 4.033 -3.673 1.00 0.00 H new ATOM 0 HD11 ILE P 34 1.022 1.992 0.082 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.713 1.613 0.191 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.345 0.642 -0.859 1.00 0.00 H new ATOM 607 N ALA P 35 -3.066 2.257 0.555 1.00 0.00 N ATOM 608 CA ALA P 35 -3.553 1.630 1.788 1.00 0.00 C ATOM 609 C ALA P 35 -5.065 1.340 1.709 1.00 0.00 C ATOM 610 O ALA P 35 -5.500 0.229 2.004 1.00 0.00 O ATOM 611 CB ALA P 35 -3.214 2.527 2.988 1.00 0.00 C ATOM 0 H ALA P 35 -2.739 3.214 0.690 1.00 0.00 H new ATOM 0 HA ALA P 35 -3.054 0.670 1.917 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.576 2.061 3.904 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -2.134 2.659 3.050 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.691 3.499 2.862 1.00 0.00 H new ATOM 617 N VAL P 36 -5.866 2.298 1.225 1.00 0.00 N ATOM 618 CA VAL P 36 -7.302 2.123 0.941 1.00 0.00 C ATOM 619 C VAL P 36 -7.536 1.059 -0.140 1.00 0.00 C ATOM 620 O VAL P 36 -8.405 0.203 0.029 1.00 0.00 O ATOM 621 CB VAL P 36 -7.935 3.480 0.558 1.00 0.00 C ATOM 622 CG1 VAL P 36 -9.336 3.366 -0.054 1.00 0.00 C ATOM 623 CG2 VAL P 36 -8.053 4.377 1.795 1.00 0.00 C ATOM 0 H VAL P 36 -5.530 3.238 1.014 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.792 1.762 1.845 1.00 0.00 H new ATOM 0 HB VAL P 36 -7.268 3.901 -0.194 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -9.710 4.361 -0.295 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -9.288 2.766 -0.963 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -10.007 2.889 0.660 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.500 5.330 1.512 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -8.681 3.888 2.540 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -7.062 4.552 2.214 1.00 0.00 H new ATOM 633 N TRP P 37 -6.744 1.054 -1.219 1.00 0.00 N ATOM 634 CA TRP P 37 -6.885 0.093 -2.326 1.00 0.00 C ATOM 635 C TRP P 37 -6.537 -1.346 -1.897 1.00 0.00 C ATOM 636 O TRP P 37 -7.185 -2.296 -2.339 1.00 0.00 O ATOM 637 CB TRP P 37 -5.995 0.508 -3.511 1.00 0.00 C ATOM 638 CG TRP P 37 -6.166 1.864 -4.142 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.042 2.835 -3.788 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.370 2.438 -5.227 1.00 0.00 C ATOM 641 NE1 TRP P 37 -6.807 3.975 -4.533 1.00 0.00 N ATOM 642 CE2 TRP P 37 -5.792 3.785 -5.443 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.312 1.963 -6.036 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -5.191 4.621 -6.396 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -3.707 2.791 -7.003 1.00 0.00 C ATOM 646 CH2 TRP P 37 -4.140 4.118 -7.183 1.00 0.00 C ATOM 0 H TRP P 37 -5.982 1.719 -1.352 1.00 0.00 H new ATOM 0 HA TRP P 37 -7.932 0.106 -2.629 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -4.959 0.433 -3.180 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -6.134 -0.235 -4.296 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -7.810 2.733 -3.035 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -7.322 4.849 -4.422 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -3.962 0.949 -5.911 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -5.531 5.638 -6.524 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -2.903 2.403 -7.612 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -3.667 4.747 -7.922 1.00 0.00 H new ATOM 657 N THR P 38 -5.544 -1.513 -1.015 1.00 0.00 N ATOM 658 CA THR P 38 -5.133 -2.812 -0.442 1.00 0.00 C ATOM 659 C THR P 38 -5.895 -3.203 0.827 1.00 0.00 C ATOM 660 O THR P 38 -5.776 -4.342 1.270 1.00 0.00 O ATOM 661 CB THR P 38 -3.626 -2.856 -0.130 1.00 0.00 C ATOM 662 OG1 THR P 38 -3.259 -1.802 0.725 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.752 -2.797 -1.380 1.00 0.00 C ATOM 0 H THR P 38 -4.987 -0.732 -0.668 1.00 0.00 H new ATOM 0 HA THR P 38 -5.379 -3.533 -1.222 1.00 0.00 H new ATOM 0 HB THR P 38 -3.455 -3.817 0.356 1.00 0.00 H new ATOM 0 HG1 THR P 38 -3.172 -0.975 0.206 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.701 -2.832 -1.091 1.00 0.00 H new ATOM 0 HG22 THR P 38 -2.980 -3.647 -2.024 1.00 0.00 H new ATOM 0 HG23 THR P 38 -2.950 -1.870 -1.919 1.00 0.00 H new ATOM 671 N ASN P 39 -6.691 -2.305 1.415 1.00 0.00 N ATOM 672 CA ASN P 39 -7.319 -2.431 2.740 1.00 0.00 C ATOM 673 C ASN P 39 -6.316 -2.561 3.917 1.00 0.00 C ATOM 674 O ASN P 39 -6.664 -3.067 4.987 1.00 0.00 O ATOM 675 CB ASN P 39 -8.414 -3.522 2.752 1.00 0.00 C ATOM 676 CG ASN P 39 -9.369 -3.461 1.572 1.00 0.00 C ATOM 677 OD1 ASN P 39 -10.347 -2.728 1.563 1.00 0.00 O ATOM 678 ND2 ASN P 39 -9.116 -4.232 0.537 1.00 0.00 N ATOM 0 H ASN P 39 -6.929 -1.424 0.959 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.813 -1.477 2.922 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -7.935 -4.501 2.767 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -8.988 -3.434 3.674 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -9.736 -4.218 -0.273 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -8.300 -4.844 0.544 1.00 0.00 H new ATOM 685 N LEU P 40 -5.072 -2.104 3.736 1.00 0.00 N ATOM 686 CA LEU P 40 -4.061 -1.980 4.795 1.00 0.00 C ATOM 687 C LEU P 40 -4.208 -0.659 5.578 1.00 0.00 C ATOM 688 O LEU P 40 -4.934 0.254 5.177 1.00 0.00 O ATOM 689 CB LEU P 40 -2.652 -2.094 4.175 1.00 0.00 C ATOM 690 CG LEU P 40 -2.306 -3.457 3.550 1.00 0.00 C ATOM 691 CD1 LEU P 40 -0.909 -3.378 2.932 1.00 0.00 C ATOM 692 CD2 LEU P 40 -2.302 -4.578 4.588 1.00 0.00 C ATOM 0 H LEU P 40 -4.730 -1.801 2.824 1.00 0.00 H new ATOM 0 HA LEU P 40 -4.211 -2.790 5.509 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.550 -1.327 3.408 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -1.916 -1.872 4.948 1.00 0.00 H new ATOM 0 HG LEU P 40 -3.066 -3.681 2.801 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -0.654 -4.339 2.486 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -0.895 -2.606 2.163 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -0.182 -3.133 3.706 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -2.053 -5.522 4.103 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.562 -4.359 5.357 1.00 0.00 H new ATOM 0 HD23 LEU P 40 -3.289 -4.654 5.045 1.00 0.00 H new ATOM 704 N THR P 41 -3.488 -0.543 6.698 1.00 0.00 N ATOM 705 CA THR P 41 -3.318 0.717 7.440 1.00 0.00 C ATOM 706 C THR P 41 -2.128 1.510 6.890 1.00 0.00 C ATOM 707 O THR P 41 -1.157 0.931 6.393 1.00 0.00 O ATOM 708 CB THR P 41 -3.147 0.471 8.948 1.00 0.00 C ATOM 709 OG1 THR P 41 -2.108 -0.452 9.212 1.00 0.00 O ATOM 710 CG2 THR P 41 -4.415 -0.098 9.580 1.00 0.00 C ATOM 0 H THR P 41 -2.999 -1.331 7.123 1.00 0.00 H new ATOM 0 HA THR P 41 -4.226 1.303 7.301 1.00 0.00 H new ATOM 0 HB THR P 41 -2.913 1.446 9.376 1.00 0.00 H new ATOM 0 HG1 THR P 41 -1.918 -0.464 10.173 1.00 0.00 H new ATOM 0 HG21 THR P 41 -4.251 -0.257 10.646 1.00 0.00 H new ATOM 0 HG22 THR P 41 -5.238 0.603 9.440 1.00 0.00 H new ATOM 0 HG23 THR P 41 -4.663 -1.048 9.106 1.00 0.00 H new ATOM 718 N GLU P 42 -2.148 2.845 7.003 1.00 0.00 N ATOM 719 CA GLU P 42 -1.010 3.670 6.560 1.00 0.00 C ATOM 720 C GLU P 42 0.273 3.386 7.364 1.00 0.00 C ATOM 721 O GLU P 42 1.372 3.507 6.826 1.00 0.00 O ATOM 722 CB GLU P 42 -1.354 5.170 6.570 1.00 0.00 C ATOM 723 CG GLU P 42 -1.655 5.752 7.961 1.00 0.00 C ATOM 724 CD GLU P 42 -1.568 7.288 7.953 1.00 0.00 C ATOM 725 OE1 GLU P 42 -0.426 7.811 7.919 1.00 0.00 O ATOM 726 OE2 GLU P 42 -2.619 7.970 8.004 1.00 0.00 O ATOM 0 H GLU P 42 -2.928 3.374 7.392 1.00 0.00 H new ATOM 0 HA GLU P 42 -0.807 3.383 5.528 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -0.522 5.722 6.132 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.219 5.335 5.928 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.651 5.443 8.279 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -0.949 5.349 8.687 1.00 0.00 H new ATOM 733 N ALA P 43 0.145 2.939 8.619 1.00 0.00 N ATOM 734 CA ALA P 43 1.270 2.521 9.453 1.00 0.00 C ATOM 735 C ALA P 43 1.964 1.271 8.883 1.00 0.00 C ATOM 736 O ALA P 43 3.189 1.256 8.762 1.00 0.00 O ATOM 737 CB ALA P 43 0.763 2.297 10.883 1.00 0.00 C ATOM 0 H ALA P 43 -0.758 2.858 9.087 1.00 0.00 H new ATOM 0 HA ALA P 43 2.027 3.305 9.463 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.592 1.984 11.518 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.340 3.225 11.269 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -0.004 1.523 10.880 1.00 0.00 H new ATOM 743 N ARG P 44 1.197 0.259 8.445 1.00 0.00 N ATOM 744 CA ARG P 44 1.735 -0.930 7.754 1.00 0.00 C ATOM 745 C ARG P 44 2.441 -0.561 6.457 1.00 0.00 C ATOM 746 O ARG P 44 3.552 -1.022 6.214 1.00 0.00 O ATOM 747 CB ARG P 44 0.611 -1.933 7.472 1.00 0.00 C ATOM 748 CG ARG P 44 0.308 -2.767 8.716 1.00 0.00 C ATOM 749 CD ARG P 44 -0.830 -3.734 8.392 1.00 0.00 C ATOM 750 NE ARG P 44 -1.189 -4.560 9.555 1.00 0.00 N ATOM 751 CZ ARG P 44 -2.034 -4.268 10.524 1.00 0.00 C ATOM 752 NH1 ARG P 44 -2.652 -3.123 10.597 1.00 0.00 N ATOM 753 NH2 ARG P 44 -2.270 -5.156 11.444 1.00 0.00 N ATOM 0 H ARG P 44 0.184 0.240 8.559 1.00 0.00 H new ATOM 0 HA ARG P 44 2.472 -1.387 8.414 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -0.287 -1.402 7.157 1.00 0.00 H new ATOM 0 HB3 ARG P 44 0.899 -2.588 6.650 1.00 0.00 H new ATOM 0 HG2 ARG P 44 1.195 -3.318 9.027 1.00 0.00 H new ATOM 0 HG3 ARG P 44 0.028 -2.119 9.547 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -1.703 -3.171 8.062 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -0.535 -4.379 7.564 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.729 -5.468 9.620 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.490 -2.410 9.886 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -3.298 -2.940 11.365 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -1.804 -6.063 11.409 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -2.921 -4.946 12.201 1.00 0.00 H new ATOM 767 N VAL P 45 1.836 0.314 5.656 1.00 0.00 N ATOM 768 CA VAL P 45 2.416 0.803 4.395 1.00 0.00 C ATOM 769 C VAL P 45 3.726 1.567 4.633 1.00 0.00 C ATOM 770 O VAL P 45 4.731 1.297 3.973 1.00 0.00 O ATOM 771 CB VAL P 45 1.366 1.650 3.651 1.00 0.00 C ATOM 772 CG1 VAL P 45 1.954 2.425 2.473 1.00 0.00 C ATOM 773 CG2 VAL P 45 0.253 0.733 3.126 1.00 0.00 C ATOM 0 H VAL P 45 0.919 0.711 5.862 1.00 0.00 H new ATOM 0 HA VAL P 45 2.680 -0.047 3.766 1.00 0.00 H new ATOM 0 HB VAL P 45 0.979 2.376 4.366 1.00 0.00 H new ATOM 0 HG11 VAL P 45 1.167 3.003 1.988 1.00 0.00 H new ATOM 0 HG12 VAL P 45 2.730 3.100 2.833 1.00 0.00 H new ATOM 0 HG13 VAL P 45 2.385 1.726 1.756 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -0.492 1.330 2.599 1.00 0.00 H new ATOM 0 HG22 VAL P 45 0.679 -0.002 2.443 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -0.220 0.219 3.963 1.00 0.00 H new ATOM 783 N ARG P 46 3.758 2.474 5.617 1.00 0.00 N ATOM 784 CA ARG P 46 4.955 3.252 5.983 1.00 0.00 C ATOM 785 C ARG P 46 6.074 2.361 6.544 1.00 0.00 C ATOM 786 O ARG P 46 7.238 2.562 6.200 1.00 0.00 O ATOM 787 CB ARG P 46 4.521 4.372 6.945 1.00 0.00 C ATOM 788 CG ARG P 46 5.618 5.417 7.198 1.00 0.00 C ATOM 789 CD ARG P 46 5.097 6.613 8.013 1.00 0.00 C ATOM 790 NE ARG P 46 4.113 7.421 7.256 1.00 0.00 N ATOM 791 CZ ARG P 46 2.814 7.535 7.481 1.00 0.00 C ATOM 792 NH1 ARG P 46 2.189 6.932 8.447 1.00 0.00 N ATOM 793 NH2 ARG P 46 2.063 8.278 6.729 1.00 0.00 N ATOM 0 H ARG P 46 2.944 2.693 6.191 1.00 0.00 H new ATOM 0 HA ARG P 46 5.393 3.707 5.095 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.642 4.871 6.537 1.00 0.00 H new ATOM 0 HB3 ARG P 46 4.225 3.930 7.896 1.00 0.00 H new ATOM 0 HG2 ARG P 46 6.448 4.950 7.729 1.00 0.00 H new ATOM 0 HG3 ARG P 46 6.009 5.771 6.244 1.00 0.00 H new ATOM 0 HD2 ARG P 46 4.637 6.251 8.932 1.00 0.00 H new ATOM 0 HD3 ARG P 46 5.936 7.245 8.304 1.00 0.00 H new ATOM 0 HE ARG P 46 4.481 7.953 6.467 1.00 0.00 H new ATOM 0 HH11 ARG P 46 2.703 6.327 9.088 1.00 0.00 H new ATOM 0 HH12 ARG P 46 1.184 7.063 8.565 1.00 0.00 H new ATOM 0 HH21 ARG P 46 2.471 8.789 5.946 1.00 0.00 H new ATOM 0 HH22 ARG P 46 1.064 8.352 6.920 1.00 0.00 H new ATOM 807 N VAL P 47 5.728 1.330 7.322 1.00 0.00 N ATOM 808 CA VAL P 47 6.673 0.293 7.780 1.00 0.00 C ATOM 809 C VAL P 47 7.170 -0.569 6.615 1.00 0.00 C ATOM 810 O VAL P 47 8.359 -0.872 6.568 1.00 0.00 O ATOM 811 CB VAL P 47 6.051 -0.560 8.908 1.00 0.00 C ATOM 812 CG1 VAL P 47 6.854 -1.826 9.238 1.00 0.00 C ATOM 813 CG2 VAL P 47 5.971 0.264 10.202 1.00 0.00 C ATOM 0 H VAL P 47 4.776 1.186 7.658 1.00 0.00 H new ATOM 0 HA VAL P 47 7.547 0.795 8.195 1.00 0.00 H new ATOM 0 HB VAL P 47 5.069 -0.857 8.540 1.00 0.00 H new ATOM 0 HG11 VAL P 47 6.357 -2.374 10.039 1.00 0.00 H new ATOM 0 HG12 VAL P 47 6.918 -2.457 8.352 1.00 0.00 H new ATOM 0 HG13 VAL P 47 7.858 -1.547 9.558 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.532 -0.343 10.993 1.00 0.00 H new ATOM 0 HG22 VAL P 47 6.973 0.575 10.498 1.00 0.00 H new ATOM 0 HG23 VAL P 47 5.352 1.145 10.035 1.00 0.00 H new ATOM 823 N TRP P 48 6.328 -0.913 5.634 1.00 0.00 N ATOM 824 CA TRP P 48 6.741 -1.700 4.465 1.00 0.00 C ATOM 825 C TRP P 48 7.804 -0.975 3.631 1.00 0.00 C ATOM 826 O TRP P 48 8.831 -1.568 3.302 1.00 0.00 O ATOM 827 CB TRP P 48 5.529 -2.083 3.605 1.00 0.00 C ATOM 828 CG TRP P 48 5.837 -3.087 2.535 1.00 0.00 C ATOM 829 CD1 TRP P 48 5.646 -4.421 2.643 1.00 0.00 C ATOM 830 CD2 TRP P 48 6.420 -2.878 1.206 1.00 0.00 C ATOM 831 NE1 TRP P 48 6.076 -5.050 1.491 1.00 0.00 N ATOM 832 CE2 TRP P 48 6.574 -4.150 0.575 1.00 0.00 C ATOM 833 CE3 TRP P 48 6.841 -1.748 0.468 1.00 0.00 C ATOM 834 CZ2 TRP P 48 7.127 -4.298 -0.705 1.00 0.00 C ATOM 835 CZ3 TRP P 48 7.407 -1.886 -0.814 1.00 0.00 C ATOM 836 CH2 TRP P 48 7.550 -3.154 -1.404 1.00 0.00 C ATOM 0 H TRP P 48 5.341 -0.654 5.627 1.00 0.00 H new ATOM 0 HA TRP P 48 7.197 -2.617 4.837 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.749 -2.484 4.252 1.00 0.00 H new ATOM 0 HB3 TRP P 48 5.127 -1.183 3.140 1.00 0.00 H new ATOM 0 HD1 TRP P 48 5.221 -4.920 3.501 1.00 0.00 H new ATOM 0 HE1 TRP P 48 6.030 -6.057 1.337 1.00 0.00 H new ATOM 0 HE3 TRP P 48 6.727 -0.762 0.895 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 7.227 -5.278 -1.148 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 7.735 -1.008 -1.350 1.00 0.00 H new ATOM 0 HH2 TRP P 48 7.983 -3.249 -2.389 1.00 0.00 H new ATOM 847 N PHE P 49 7.629 0.323 3.357 1.00 0.00 N ATOM 848 CA PHE P 49 8.620 1.112 2.611 1.00 0.00 C ATOM 849 C PHE P 49 9.946 1.318 3.371 1.00 0.00 C ATOM 850 O PHE P 49 10.993 1.454 2.731 1.00 0.00 O ATOM 851 CB PHE P 49 7.991 2.440 2.156 1.00 0.00 C ATOM 852 CG PHE P 49 7.018 2.291 0.996 1.00 0.00 C ATOM 853 CD1 PHE P 49 7.474 1.808 -0.248 1.00 0.00 C ATOM 854 CD2 PHE P 49 5.659 2.626 1.150 1.00 0.00 C ATOM 855 CE1 PHE P 49 6.574 1.625 -1.313 1.00 0.00 C ATOM 856 CE2 PHE P 49 4.761 2.447 0.083 1.00 0.00 C ATOM 857 CZ PHE P 49 5.214 1.926 -1.140 1.00 0.00 C ATOM 0 H PHE P 49 6.806 0.853 3.642 1.00 0.00 H new ATOM 0 HA PHE P 49 8.899 0.536 1.729 1.00 0.00 H new ATOM 0 HB2 PHE P 49 7.470 2.893 3.000 1.00 0.00 H new ATOM 0 HB3 PHE P 49 8.786 3.127 1.866 1.00 0.00 H new ATOM 0 HD1 PHE P 49 8.520 1.577 -0.384 1.00 0.00 H new ATOM 0 HD2 PHE P 49 5.305 3.022 2.091 1.00 0.00 H new ATOM 0 HE1 PHE P 49 6.929 1.253 -2.263 1.00 0.00 H new ATOM 0 HE2 PHE P 49 3.721 2.711 0.204 1.00 0.00 H new ATOM 0 HZ PHE P 49 4.516 1.757 -1.947 1.00 0.00 H new ATOM 867 N LYS P 50 9.938 1.272 4.712 1.00 0.00 N ATOM 868 CA LYS P 50 11.147 1.242 5.555 1.00 0.00 C ATOM 869 C LYS P 50 11.819 -0.141 5.551 1.00 0.00 C ATOM 870 O LYS P 50 13.032 -0.236 5.378 1.00 0.00 O ATOM 871 CB LYS P 50 10.746 1.708 6.965 1.00 0.00 C ATOM 872 CG LYS P 50 11.931 1.804 7.938 1.00 0.00 C ATOM 873 CD LYS P 50 11.470 2.202 9.350 1.00 0.00 C ATOM 874 CE LYS P 50 10.915 3.631 9.472 1.00 0.00 C ATOM 875 NZ LYS P 50 11.968 4.667 9.296 1.00 0.00 N ATOM 0 H LYS P 50 9.074 1.254 5.254 1.00 0.00 H new ATOM 0 HA LYS P 50 11.902 1.918 5.154 1.00 0.00 H new ATOM 0 HB2 LYS P 50 10.265 2.683 6.894 1.00 0.00 H new ATOM 0 HB3 LYS P 50 10.007 1.017 7.371 1.00 0.00 H new ATOM 0 HG2 LYS P 50 12.448 0.845 7.980 1.00 0.00 H new ATOM 0 HG3 LYS P 50 12.648 2.537 7.568 1.00 0.00 H new ATOM 0 HD2 LYS P 50 10.702 1.501 9.677 1.00 0.00 H new ATOM 0 HD3 LYS P 50 12.311 2.095 10.035 1.00 0.00 H new ATOM 0 HE2 LYS P 50 10.135 3.780 8.725 1.00 0.00 H new ATOM 0 HE3 LYS P 50 10.448 3.754 10.449 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 11.544 5.612 9.387 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 12.701 4.545 10.024 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 12.397 4.569 8.354 1.00 0.00 H new ATOM 889 N ASN P 51 11.033 -1.213 5.659 1.00 0.00 N ATOM 890 CA ASN P 51 11.482 -2.609 5.592 1.00 0.00 C ATOM 891 C ASN P 51 12.141 -2.928 4.233 1.00 0.00 C ATOM 892 O ASN P 51 13.211 -3.538 4.181 1.00 0.00 O ATOM 893 CB ASN P 51 10.245 -3.488 5.879 1.00 0.00 C ATOM 894 CG ASN P 51 10.514 -4.979 5.982 1.00 0.00 C ATOM 895 OD1 ASN P 51 11.635 -5.450 6.109 1.00 0.00 O ATOM 896 ND2 ASN P 51 9.474 -5.781 5.953 1.00 0.00 N ATOM 0 H ASN P 51 10.026 -1.132 5.801 1.00 0.00 H new ATOM 0 HA ASN P 51 12.257 -2.809 6.332 1.00 0.00 H new ATOM 0 HB2 ASN P 51 9.791 -3.153 6.812 1.00 0.00 H new ATOM 0 HB3 ASN P 51 9.512 -3.322 5.090 1.00 0.00 H new ATOM 0 HD21 ASN P 51 9.605 -6.789 6.036 1.00 0.00 H new ATOM 0 HD22 ASN P 51 8.536 -5.396 5.847 1.00 0.00 H new ATOM 903 N ARG P 52 11.563 -2.423 3.134 1.00 0.00 N ATOM 904 CA ARG P 52 12.105 -2.515 1.767 1.00 0.00 C ATOM 905 C ARG P 52 13.495 -1.877 1.650 1.00 0.00 C ATOM 906 O ARG P 52 14.399 -2.478 1.070 1.00 0.00 O ATOM 907 CB ARG P 52 11.087 -1.863 0.806 1.00 0.00 C ATOM 908 CG ARG P 52 11.338 -2.115 -0.689 1.00 0.00 C ATOM 909 CD ARG P 52 11.203 -3.601 -1.042 1.00 0.00 C ATOM 910 NE ARG P 52 11.115 -3.814 -2.499 1.00 0.00 N ATOM 911 CZ ARG P 52 10.684 -4.917 -3.086 1.00 0.00 C ATOM 912 NH1 ARG P 52 10.341 -5.982 -2.424 1.00 0.00 N ATOM 913 NH2 ARG P 52 10.565 -5.008 -4.375 1.00 0.00 N ATOM 0 H ARG P 52 10.675 -1.922 3.171 1.00 0.00 H new ATOM 0 HA ARG P 52 12.246 -3.562 1.500 1.00 0.00 H new ATOM 0 HB2 ARG P 52 10.091 -2.228 1.057 1.00 0.00 H new ATOM 0 HB3 ARG P 52 11.085 -0.787 0.981 1.00 0.00 H new ATOM 0 HG2 ARG P 52 10.630 -1.534 -1.280 1.00 0.00 H new ATOM 0 HG3 ARG P 52 12.336 -1.767 -0.955 1.00 0.00 H new ATOM 0 HD2 ARG P 52 12.059 -4.147 -0.646 1.00 0.00 H new ATOM 0 HD3 ARG P 52 10.314 -4.009 -0.561 1.00 0.00 H new ATOM 0 HE ARG P 52 11.411 -3.047 -3.103 1.00 0.00 H new ATOM 0 HH11 ARG P 52 10.399 -5.990 -1.406 1.00 0.00 H new ATOM 0 HH12 ARG P 52 10.014 -6.809 -2.923 1.00 0.00 H new ATOM 0 HH21 ARG P 52 10.807 -4.213 -4.967 1.00 0.00 H new ATOM 0 HH22 ARG P 52 10.229 -5.874 -4.796 1.00 0.00 H new