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 Single : P 9 THR OG1 : rot 180:sc= 0.234 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : P 12 GLN : amide:sc= 1.08 K(o=1.1,f=-4.8!) USER MOD Single : P 14 GLN : amide:sc= -0.175 X(o=-0.18,f=-0.18) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.952 USER MOD Single : P 21 GLN : amide:sc= 0.918 K(o=0.92,f=-0.039) USER MOD Single : P 23 ASN : amide:sc= 0.24 K(o=0.24,f=-5.3!) USER MOD Single : P 24 HIS : no HD1:sc= -0.026 X(o=-0.026,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -121:sc= 0 (180deg=-0.032) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot -170:sc= 0.929 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.796 USER MOD Single : P 39 ASN : amide:sc= -0.0199 X(o=-0.02,f=-0.02) 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 -2.732 4.676 10.055 1.00 0.00 N ATOM 159 CA PHE P 8 -2.413 5.234 8.737 1.00 0.00 C ATOM 160 C PHE P 8 -1.890 6.676 8.827 1.00 0.00 C ATOM 161 O PHE P 8 -2.178 7.392 9.790 1.00 0.00 O ATOM 162 CB PHE P 8 -3.654 5.242 7.839 1.00 0.00 C ATOM 163 CG PHE P 8 -4.324 3.898 7.645 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.843 3.006 6.670 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.396 3.521 8.478 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.420 1.730 6.542 1.00 0.00 C ATOM 167 CE2 PHE P 8 -5.960 2.238 8.362 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.463 1.342 7.402 1.00 0.00 C ATOM 0 HA PHE P 8 -1.635 4.597 8.317 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.382 5.935 8.261 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.372 5.633 6.861 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -3.032 3.300 6.021 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.785 4.218 9.206 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -4.063 1.049 5.784 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.773 1.943 9.009 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.884 0.350 7.324 1.00 0.00 H new ATOM 178 N THR P 9 -1.182 7.128 7.790 1.00 0.00 N ATOM 179 CA THR P 9 -0.732 8.523 7.620 1.00 0.00 C ATOM 180 C THR P 9 -1.598 9.278 6.614 1.00 0.00 C ATOM 181 O THR P 9 -2.214 8.679 5.727 1.00 0.00 O ATOM 182 CB THR P 9 0.743 8.626 7.189 1.00 0.00 C ATOM 183 OG1 THR P 9 0.882 8.404 5.801 1.00 0.00 O ATOM 184 CG2 THR P 9 1.655 7.640 7.912 1.00 0.00 C ATOM 0 H THR P 9 -0.895 6.522 7.021 1.00 0.00 H new ATOM 0 HA THR P 9 -0.834 8.982 8.603 1.00 0.00 H new ATOM 0 HB THR P 9 1.047 9.638 7.455 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.827 8.476 5.551 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.679 7.767 7.561 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.614 7.826 8.985 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.325 6.622 7.707 1.00 0.00 H new ATOM 192 N SER P 10 -1.578 10.611 6.672 1.00 0.00 N ATOM 193 CA SER P 10 -2.268 11.480 5.705 1.00 0.00 C ATOM 194 C SER P 10 -1.764 11.341 4.258 1.00 0.00 C ATOM 195 O SER P 10 -2.417 11.844 3.345 1.00 0.00 O ATOM 196 CB SER P 10 -2.171 12.946 6.139 1.00 0.00 C ATOM 197 OG SER P 10 -2.517 13.098 7.510 1.00 0.00 O ATOM 0 H SER P 10 -1.079 11.127 7.397 1.00 0.00 H new ATOM 0 HA SER P 10 -3.306 11.147 5.705 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.157 13.311 5.974 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.833 13.555 5.524 1.00 0.00 H new ATOM 0 HG SER P 10 -2.445 14.042 7.763 1.00 0.00 H new ATOM 203 N GLN P 11 -0.643 10.645 4.024 1.00 0.00 N ATOM 204 CA GLN P 11 -0.171 10.260 2.689 1.00 0.00 C ATOM 205 C GLN P 11 -0.700 8.875 2.269 1.00 0.00 C ATOM 206 O GLN P 11 -1.156 8.711 1.138 1.00 0.00 O ATOM 207 CB GLN P 11 1.365 10.331 2.665 1.00 0.00 C ATOM 208 CG GLN P 11 1.922 10.225 1.235 1.00 0.00 C ATOM 209 CD GLN P 11 3.446 10.343 1.154 1.00 0.00 C ATOM 210 OE1 GLN P 11 4.165 10.476 2.139 1.00 0.00 O ATOM 211 NE2 GLN P 11 4.009 10.298 -0.036 1.00 0.00 N ATOM 0 H GLN P 11 -0.027 10.328 4.773 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.567 10.959 1.952 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.692 11.269 3.113 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.775 9.526 3.275 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.618 9.270 0.807 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.474 11.007 0.622 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.432 10.188 -0.870 1.00 0.00 H new ATOM 0 HE22 GLN P 11 5.022 10.373 -0.124 1.00 0.00 H new ATOM 220 N GLN P 12 -0.708 7.886 3.174 1.00 0.00 N ATOM 221 CA GLN P 12 -1.196 6.526 2.890 1.00 0.00 C ATOM 222 C GLN P 12 -2.690 6.520 2.551 1.00 0.00 C ATOM 223 O GLN P 12 -3.116 5.885 1.585 1.00 0.00 O ATOM 224 CB GLN P 12 -0.956 5.629 4.112 1.00 0.00 C ATOM 225 CG GLN P 12 0.531 5.357 4.342 1.00 0.00 C ATOM 226 CD GLN P 12 0.785 4.587 5.631 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.062 4.685 6.612 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.825 3.794 5.675 1.00 0.00 N ATOM 0 H GLN P 12 -0.374 8.007 4.130 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.648 6.149 2.027 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.379 6.103 4.998 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.480 4.683 3.976 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.929 4.792 3.499 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.070 6.304 4.375 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.434 3.706 4.861 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.027 3.264 6.523 1.00 0.00 H new ATOM 237 N LEU P 13 -3.476 7.286 3.313 1.00 0.00 N ATOM 238 CA LEU P 13 -4.925 7.436 3.141 1.00 0.00 C ATOM 239 C LEU P 13 -5.309 7.947 1.742 1.00 0.00 C ATOM 240 O LEU P 13 -6.337 7.541 1.202 1.00 0.00 O ATOM 241 CB LEU P 13 -5.435 8.402 4.222 1.00 0.00 C ATOM 242 CG LEU P 13 -5.305 7.860 5.661 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.485 8.988 6.674 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.315 6.753 5.937 1.00 0.00 C ATOM 0 H LEU P 13 -3.111 7.836 4.091 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.389 6.455 3.243 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.883 9.339 4.147 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.482 8.632 4.025 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.305 7.440 5.763 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.390 8.589 7.684 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.721 9.748 6.511 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.472 9.433 6.551 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.193 6.396 6.960 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.325 7.141 5.806 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.150 5.929 5.243 1.00 0.00 H new ATOM 256 N GLN P 14 -4.462 8.785 1.134 1.00 0.00 N ATOM 257 CA GLN P 14 -4.686 9.322 -0.214 1.00 0.00 C ATOM 258 C GLN P 14 -4.485 8.259 -1.301 1.00 0.00 C ATOM 259 O GLN P 14 -5.263 8.201 -2.253 1.00 0.00 O ATOM 260 CB GLN P 14 -3.789 10.545 -0.474 1.00 0.00 C ATOM 261 CG GLN P 14 -4.137 11.738 0.426 1.00 0.00 C ATOM 262 CD GLN P 14 -5.572 12.236 0.252 1.00 0.00 C ATOM 263 OE1 GLN P 14 -6.085 12.401 -0.848 1.00 0.00 O ATOM 264 NE2 GLN P 14 -6.278 12.483 1.334 1.00 0.00 N ATOM 0 H GLN P 14 -3.597 9.112 1.565 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.728 9.639 -0.263 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.747 10.267 -0.314 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -3.883 10.844 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.983 11.454 1.467 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -3.449 12.556 0.213 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -5.862 12.349 2.256 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -7.241 12.808 1.251 1.00 0.00 H new ATOM 273 N GLU P 15 -3.495 7.375 -1.150 1.00 0.00 N ATOM 274 CA GLU P 15 -3.281 6.261 -2.085 1.00 0.00 C ATOM 275 C GLU P 15 -4.362 5.179 -1.948 1.00 0.00 C ATOM 276 O GLU P 15 -4.783 4.592 -2.947 1.00 0.00 O ATOM 277 CB GLU P 15 -1.876 5.663 -1.903 1.00 0.00 C ATOM 278 CG GLU P 15 -0.738 6.693 -1.992 1.00 0.00 C ATOM 279 CD GLU P 15 -0.789 7.593 -3.248 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.127 7.107 -4.354 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.464 8.801 -3.140 1.00 0.00 O ATOM 0 H GLU P 15 -2.823 7.408 -0.384 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.358 6.663 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.827 5.167 -0.934 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.718 4.897 -2.662 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.767 7.326 -1.105 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.216 6.165 -1.976 1.00 0.00 H new ATOM 288 N LEU P 16 -4.872 4.968 -0.729 1.00 0.00 N ATOM 289 CA LEU P 16 -5.981 4.059 -0.445 1.00 0.00 C ATOM 290 C LEU P 16 -7.292 4.559 -1.070 1.00 0.00 C ATOM 291 O LEU P 16 -7.926 3.821 -1.824 1.00 0.00 O ATOM 292 CB LEU P 16 -6.096 3.888 1.075 1.00 0.00 C ATOM 293 CG LEU P 16 -4.956 3.040 1.670 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.781 3.337 3.154 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.243 1.549 1.500 1.00 0.00 C ATOM 0 H LEU P 16 -4.515 5.436 0.104 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.784 3.087 -0.898 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.096 4.870 1.547 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.052 3.420 1.312 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.043 3.299 1.135 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.971 2.727 3.554 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.542 4.392 3.288 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.705 3.105 3.683 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.425 0.970 1.928 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.172 1.297 2.011 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.338 1.315 0.440 1.00 0.00 H new ATOM 307 N GLU P 17 -7.675 5.822 -0.850 1.00 0.00 N ATOM 308 CA GLU P 17 -8.900 6.365 -1.460 1.00 0.00 C ATOM 309 C GLU P 17 -8.803 6.552 -2.981 1.00 0.00 C ATOM 310 O GLU P 17 -9.830 6.482 -3.656 1.00 0.00 O ATOM 311 CB GLU P 17 -9.405 7.630 -0.743 1.00 0.00 C ATOM 312 CG GLU P 17 -8.644 8.919 -1.075 1.00 0.00 C ATOM 313 CD GLU P 17 -9.290 10.132 -0.374 1.00 0.00 C ATOM 314 OE1 GLU P 17 -8.981 10.402 0.811 1.00 0.00 O ATOM 315 OE2 GLU P 17 -10.122 10.826 -1.010 1.00 0.00 O ATOM 0 H GLU P 17 -7.164 6.482 -0.263 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.659 5.596 -1.312 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.456 7.774 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.352 7.463 0.333 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.604 8.824 -0.762 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.639 9.076 -2.154 1.00 0.00 H new ATOM 322 N ALA P 18 -7.598 6.723 -3.536 1.00 0.00 N ATOM 323 CA ALA P 18 -7.379 6.769 -4.983 1.00 0.00 C ATOM 324 C ALA P 18 -7.480 5.374 -5.624 1.00 0.00 C ATOM 325 O ALA P 18 -8.202 5.198 -6.608 1.00 0.00 O ATOM 326 CB ALA P 18 -6.028 7.433 -5.271 1.00 0.00 C ATOM 0 H ALA P 18 -6.744 6.834 -2.990 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.169 7.367 -5.438 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.862 7.469 -6.348 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.028 8.447 -4.870 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.232 6.857 -4.800 1.00 0.00 H new ATOM 332 N THR P 19 -6.818 4.357 -5.057 1.00 0.00 N ATOM 333 CA THR P 19 -6.855 2.991 -5.612 1.00 0.00 C ATOM 334 C THR P 19 -8.229 2.325 -5.441 1.00 0.00 C ATOM 335 O THR P 19 -8.640 1.526 -6.282 1.00 0.00 O ATOM 336 CB THR P 19 -5.699 2.137 -5.070 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.385 1.137 -6.017 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.977 1.456 -3.733 1.00 0.00 C ATOM 0 H THR P 19 -6.250 4.451 -4.215 1.00 0.00 H new ATOM 0 HA THR P 19 -6.706 3.072 -6.689 1.00 0.00 H new ATOM 0 HB THR P 19 -4.874 2.829 -4.900 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.505 0.253 -5.611 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.104 0.876 -3.432 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.189 2.212 -2.977 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.836 0.793 -3.834 1.00 0.00 H new ATOM 346 N PHE P 20 -8.993 2.736 -4.424 1.00 0.00 N ATOM 347 CA PHE P 20 -10.397 2.364 -4.209 1.00 0.00 C ATOM 348 C PHE P 20 -11.308 2.767 -5.385 1.00 0.00 C ATOM 349 O PHE P 20 -12.286 2.074 -5.658 1.00 0.00 O ATOM 350 CB PHE P 20 -10.855 3.002 -2.885 1.00 0.00 C ATOM 351 CG PHE P 20 -12.327 2.887 -2.511 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.010 1.657 -2.599 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.011 4.021 -2.027 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.362 1.564 -2.222 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.365 3.929 -1.654 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.040 2.700 -1.750 1.00 0.00 C ATOM 0 H PHE P 20 -8.638 3.361 -3.700 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.476 1.278 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.270 2.558 -2.080 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.600 4.061 -2.918 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.492 0.780 -2.958 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.493 4.965 -1.942 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.879 0.619 -2.296 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.886 4.804 -1.294 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.078 2.629 -1.461 1.00 0.00 H new ATOM 366 N GLN P 21 -10.976 3.830 -6.133 1.00 0.00 N ATOM 367 CA GLN P 21 -11.780 4.258 -7.287 1.00 0.00 C ATOM 368 C GLN P 21 -11.653 3.311 -8.490 1.00 0.00 C ATOM 369 O GLN P 21 -12.646 3.047 -9.175 1.00 0.00 O ATOM 370 CB GLN P 21 -11.400 5.682 -7.730 1.00 0.00 C ATOM 371 CG GLN P 21 -11.451 6.764 -6.644 1.00 0.00 C ATOM 372 CD GLN P 21 -12.714 6.717 -5.788 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.838 6.754 -6.270 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.572 6.622 -4.484 1.00 0.00 N ATOM 0 H GLN P 21 -10.155 4.410 -5.959 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.816 4.237 -6.949 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.391 5.655 -8.140 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -12.066 5.978 -8.541 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.580 6.658 -5.997 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.379 7.744 -7.116 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.639 6.591 -4.074 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.395 6.580 -3.883 1.00 0.00 H new ATOM 383 N ARG P 22 -10.442 2.792 -8.744 1.00 0.00 N ATOM 384 CA ARG P 22 -10.151 1.844 -9.840 1.00 0.00 C ATOM 385 C ARG P 22 -10.396 0.381 -9.456 1.00 0.00 C ATOM 386 O ARG P 22 -10.668 -0.438 -10.333 1.00 0.00 O ATOM 387 CB ARG P 22 -8.726 2.063 -10.386 1.00 0.00 C ATOM 388 CG ARG P 22 -7.627 1.852 -9.333 1.00 0.00 C ATOM 389 CD ARG P 22 -6.220 1.986 -9.917 1.00 0.00 C ATOM 390 NE ARG P 22 -5.213 1.742 -8.868 1.00 0.00 N ATOM 391 CZ ARG P 22 -3.902 1.852 -8.957 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.299 2.204 -10.055 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.183 1.600 -7.903 1.00 0.00 N ATOM 0 H ARG P 22 -9.620 3.021 -8.185 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.861 2.058 -10.638 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.556 1.381 -11.219 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.649 3.075 -10.782 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.754 2.578 -8.530 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.739 0.863 -8.889 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.087 1.275 -10.733 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -6.085 2.983 -10.337 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.576 1.452 -7.960 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -3.844 2.408 -10.893 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -2.282 2.276 -10.078 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.635 1.324 -7.031 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -2.167 1.678 -7.948 1.00 0.00 H new ATOM 407 N ASN P 23 -10.321 0.059 -8.164 1.00 0.00 N ATOM 408 CA ASN P 23 -10.545 -1.277 -7.621 1.00 0.00 C ATOM 409 C ASN P 23 -11.407 -1.203 -6.350 1.00 0.00 C ATOM 410 O ASN P 23 -10.915 -0.843 -5.283 1.00 0.00 O ATOM 411 CB ASN P 23 -9.179 -1.940 -7.350 1.00 0.00 C ATOM 412 CG ASN P 23 -9.314 -3.413 -6.990 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.393 -3.938 -6.753 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.220 -4.138 -6.958 1.00 0.00 N ATOM 0 H ASN P 23 -10.095 0.746 -7.444 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.091 -1.886 -8.341 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.548 -1.840 -8.233 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.677 -1.414 -6.538 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.273 -5.132 -6.737 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.317 -3.707 -7.155 1.00 0.00 H new ATOM 421 N HIS P 24 -12.684 -1.580 -6.448 1.00 0.00 N ATOM 422 CA HIS P 24 -13.627 -1.576 -5.315 1.00 0.00 C ATOM 423 C HIS P 24 -13.580 -2.873 -4.480 1.00 0.00 C ATOM 424 O HIS P 24 -14.317 -3.002 -3.499 1.00 0.00 O ATOM 425 CB HIS P 24 -15.045 -1.268 -5.836 1.00 0.00 C ATOM 426 CG HIS P 24 -15.264 0.164 -6.281 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.164 1.058 -5.688 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.655 0.793 -7.330 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.063 2.204 -6.385 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.168 2.070 -7.379 1.00 0.00 N ATOM 0 H HIS P 24 -13.101 -1.900 -7.322 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.322 -0.790 -4.624 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.260 -1.931 -6.674 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.764 -1.503 -5.051 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.914 0.370 -7.993 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.622 3.104 -6.176 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.913 2.791 -8.054 1.00 0.00 H new ATOM 438 N TYR P 25 -12.752 -3.853 -4.864 1.00 0.00 N ATOM 439 CA TYR P 25 -12.718 -5.211 -4.301 1.00 0.00 C ATOM 440 C TYR P 25 -11.317 -5.876 -4.378 1.00 0.00 C ATOM 441 O TYR P 25 -11.179 -6.963 -4.951 1.00 0.00 O ATOM 442 CB TYR P 25 -13.840 -6.050 -4.963 1.00 0.00 C ATOM 443 CG TYR P 25 -13.943 -5.973 -6.484 1.00 0.00 C ATOM 444 CD1 TYR P 25 -14.766 -4.992 -7.078 1.00 0.00 C ATOM 445 CD2 TYR P 25 -13.250 -6.884 -7.306 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.864 -4.898 -8.480 1.00 0.00 C ATOM 447 CE2 TYR P 25 -13.347 -6.796 -8.708 1.00 0.00 C ATOM 448 CZ TYR P 25 -14.151 -5.796 -9.300 1.00 0.00 C ATOM 449 OH TYR P 25 -14.252 -5.702 -10.655 1.00 0.00 O ATOM 0 H TYR P 25 -12.062 -3.718 -5.602 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.911 -5.153 -3.230 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.695 -7.094 -4.684 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.795 -5.736 -4.540 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.324 -4.310 -6.454 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -12.641 -7.655 -6.858 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -15.486 -4.137 -8.927 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -12.807 -7.493 -9.331 1.00 0.00 H new ATOM 0 HH TYR P 25 -13.698 -6.394 -11.073 1.00 0.00 H new ATOM 459 N PRO P 26 -10.251 -5.272 -3.809 1.00 0.00 N ATOM 460 CA PRO P 26 -8.911 -5.849 -3.860 1.00 0.00 C ATOM 461 C PRO P 26 -8.789 -7.129 -3.015 1.00 0.00 C ATOM 462 O PRO P 26 -9.491 -7.334 -2.017 1.00 0.00 O ATOM 463 CB PRO P 26 -7.966 -4.741 -3.397 1.00 0.00 C ATOM 464 CG PRO P 26 -8.826 -3.985 -2.391 1.00 0.00 C ATOM 465 CD PRO P 26 -10.220 -4.040 -3.029 1.00 0.00 C ATOM 0 HA PRO P 26 -8.661 -6.177 -4.869 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.062 -5.142 -2.940 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.650 -4.104 -4.223 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.811 -4.458 -1.409 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.483 -2.959 -2.255 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.999 -4.040 -2.267 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.394 -3.171 -3.663 1.00 0.00 H new ATOM 473 N ASP P 27 -7.849 -7.976 -3.414 1.00 0.00 N ATOM 474 CA ASP P 27 -7.574 -9.321 -2.885 1.00 0.00 C ATOM 475 C ASP P 27 -6.139 -9.397 -2.346 1.00 0.00 C ATOM 476 O ASP P 27 -5.389 -8.434 -2.471 1.00 0.00 O ATOM 477 CB ASP P 27 -7.819 -10.343 -4.012 1.00 0.00 C ATOM 478 CG ASP P 27 -7.852 -11.815 -3.558 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.024 -12.083 -2.345 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.694 -12.709 -4.423 1.00 0.00 O ATOM 0 H ASP P 27 -7.209 -7.731 -4.169 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.238 -9.548 -2.051 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.766 -10.107 -4.497 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.038 -10.227 -4.763 1.00 0.00 H new ATOM 485 N MET P 28 -5.709 -10.529 -1.787 1.00 0.00 N ATOM 486 CA MET P 28 -4.354 -10.695 -1.232 1.00 0.00 C ATOM 487 C MET P 28 -3.224 -10.257 -2.190 1.00 0.00 C ATOM 488 O MET P 28 -2.180 -9.800 -1.729 1.00 0.00 O ATOM 489 CB MET P 28 -4.131 -12.148 -0.785 1.00 0.00 C ATOM 490 CG MET P 28 -4.148 -13.164 -1.940 1.00 0.00 C ATOM 491 SD MET P 28 -3.507 -14.807 -1.520 1.00 0.00 S ATOM 492 CE MET P 28 -1.729 -14.431 -1.561 1.00 0.00 C ATOM 0 H MET P 28 -6.289 -11.364 -1.703 1.00 0.00 H new ATOM 0 HA MET P 28 -4.302 -10.026 -0.373 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.174 -12.216 -0.268 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.903 -12.419 -0.064 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.173 -13.270 -2.297 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.563 -12.762 -2.767 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.240 -15.067 -2.299 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.584 -13.385 -1.831 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.295 -14.615 -0.578 1.00 0.00 H new ATOM 502 N SER P 29 -3.433 -10.352 -3.508 1.00 0.00 N ATOM 503 CA SER P 29 -2.447 -9.946 -4.520 1.00 0.00 C ATOM 504 C SER P 29 -2.492 -8.437 -4.808 1.00 0.00 C ATOM 505 O SER P 29 -1.451 -7.780 -4.863 1.00 0.00 O ATOM 506 CB SER P 29 -2.655 -10.732 -5.820 1.00 0.00 C ATOM 507 OG SER P 29 -2.588 -12.130 -5.576 1.00 0.00 O ATOM 0 H SER P 29 -4.298 -10.716 -3.907 1.00 0.00 H new ATOM 0 HA SER P 29 -1.462 -10.173 -4.111 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.623 -10.479 -6.253 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.896 -10.448 -6.548 1.00 0.00 H new ATOM 0 HG SER P 29 -2.725 -12.616 -6.416 1.00 0.00 H new ATOM 513 N THR P 30 -3.690 -7.863 -4.963 1.00 0.00 N ATOM 514 CA THR P 30 -3.890 -6.435 -5.274 1.00 0.00 C ATOM 515 C THR P 30 -3.736 -5.532 -4.051 1.00 0.00 C ATOM 516 O THR P 30 -3.159 -4.454 -4.169 1.00 0.00 O ATOM 517 CB THR P 30 -5.230 -6.177 -5.982 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.217 -7.101 -5.588 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.087 -6.316 -7.496 1.00 0.00 C ATOM 0 H THR P 30 -4.564 -8.382 -4.875 1.00 0.00 H new ATOM 0 HA THR P 30 -3.091 -6.172 -5.967 1.00 0.00 H new ATOM 0 HB THR P 30 -5.523 -5.164 -5.704 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.002 -7.009 -6.168 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.050 -6.128 -7.971 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.356 -5.594 -7.860 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.753 -7.325 -7.739 1.00 0.00 H new ATOM 527 N ARG P 31 -4.152 -5.971 -2.857 1.00 0.00 N ATOM 528 CA ARG P 31 -3.852 -5.302 -1.578 1.00 0.00 C ATOM 529 C ARG P 31 -2.345 -5.152 -1.369 1.00 0.00 C ATOM 530 O ARG P 31 -1.880 -4.067 -1.039 1.00 0.00 O ATOM 531 CB ARG P 31 -4.425 -6.118 -0.409 1.00 0.00 C ATOM 532 CG ARG P 31 -5.957 -6.164 -0.348 1.00 0.00 C ATOM 533 CD ARG P 31 -6.388 -7.237 0.655 1.00 0.00 C ATOM 534 NE ARG P 31 -7.770 -7.676 0.416 1.00 0.00 N ATOM 535 CZ ARG P 31 -8.284 -8.842 0.754 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.636 -9.720 1.464 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.478 -9.147 0.339 1.00 0.00 N ATOM 0 H ARG P 31 -4.716 -6.814 -2.747 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.309 -4.313 -1.611 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.047 -7.138 -0.476 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.050 -5.700 0.526 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.351 -5.192 -0.051 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.366 -6.385 -1.334 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.716 -8.093 0.585 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.300 -6.845 1.668 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.389 -7.017 -0.055 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.689 -9.519 1.784 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.076 -10.609 1.701 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.001 -8.489 -0.238 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -9.892 -10.045 0.591 1.00 0.00 H new ATOM 551 N GLU P 32 -1.568 -6.211 -1.602 1.00 0.00 N ATOM 552 CA GLU P 32 -0.103 -6.135 -1.542 1.00 0.00 C ATOM 553 C GLU P 32 0.449 -5.171 -2.599 1.00 0.00 C ATOM 554 O GLU P 32 1.295 -4.342 -2.276 1.00 0.00 O ATOM 555 CB GLU P 32 0.533 -7.524 -1.698 1.00 0.00 C ATOM 556 CG GLU P 32 0.390 -8.349 -0.413 1.00 0.00 C ATOM 557 CD GLU P 32 1.037 -9.752 -0.491 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.736 -10.083 -1.483 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.883 -10.536 0.477 1.00 0.00 O ATOM 0 H GLU P 32 -1.928 -7.136 -1.835 1.00 0.00 H new ATOM 0 HA GLU P 32 0.162 -5.748 -0.558 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.060 -8.052 -2.526 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.588 -7.417 -1.949 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.840 -7.798 0.412 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.669 -8.461 -0.181 1.00 0.00 H new ATOM 566 N GLU P 33 -0.074 -5.199 -3.827 1.00 0.00 N ATOM 567 CA GLU P 33 0.364 -4.305 -4.908 1.00 0.00 C ATOM 568 C GLU P 33 0.249 -2.807 -4.567 1.00 0.00 C ATOM 569 O GLU P 33 1.082 -2.035 -5.037 1.00 0.00 O ATOM 570 CB GLU P 33 -0.398 -4.646 -6.202 1.00 0.00 C ATOM 571 CG GLU P 33 0.035 -3.792 -7.400 1.00 0.00 C ATOM 572 CD GLU P 33 -0.551 -4.341 -8.715 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.702 -3.988 -9.068 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.141 -5.124 -9.412 1.00 0.00 O ATOM 0 H GLU P 33 -0.815 -5.843 -4.103 1.00 0.00 H new ATOM 0 HA GLU P 33 1.430 -4.480 -5.051 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.245 -5.699 -6.440 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.466 -4.510 -6.034 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.293 -2.763 -7.254 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.123 -3.774 -7.463 1.00 0.00 H new ATOM 581 N ILE P 34 -0.707 -2.382 -3.727 1.00 0.00 N ATOM 582 CA ILE P 34 -0.782 -0.993 -3.225 1.00 0.00 C ATOM 583 C ILE P 34 0.036 -0.797 -1.936 1.00 0.00 C ATOM 584 O ILE P 34 0.603 0.273 -1.718 1.00 0.00 O ATOM 585 CB ILE P 34 -2.244 -0.476 -3.120 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.964 -0.771 -1.786 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.107 -1.011 -4.279 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.778 0.330 -0.731 1.00 0.00 C ATOM 0 H ILE P 34 -1.450 -2.986 -3.375 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.307 -0.359 -3.974 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.137 0.607 -3.175 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.029 -0.902 -1.979 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.594 -1.714 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.125 -0.633 -4.180 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.688 -0.678 -5.229 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.120 -2.101 -4.250 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.311 0.055 0.179 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.717 0.446 -0.509 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.174 1.271 -1.113 1.00 0.00 H new ATOM 600 N ALA P 35 0.143 -1.828 -1.090 1.00 0.00 N ATOM 601 CA ALA P 35 0.825 -1.769 0.206 1.00 0.00 C ATOM 602 C ALA P 35 2.360 -1.689 0.073 1.00 0.00 C ATOM 603 O ALA P 35 3.046 -1.103 0.917 1.00 0.00 O ATOM 604 CB ALA P 35 0.396 -2.997 1.016 1.00 0.00 C ATOM 0 H ALA P 35 -0.251 -2.747 -1.293 1.00 0.00 H new ATOM 0 HA ALA P 35 0.535 -0.852 0.719 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.888 -2.982 1.988 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.685 -2.981 1.156 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.679 -3.903 0.480 1.00 0.00 H new ATOM 610 N VAL P 36 2.885 -2.256 -1.017 1.00 0.00 N ATOM 611 CA VAL P 36 4.309 -2.453 -1.333 1.00 0.00 C ATOM 612 C VAL P 36 5.117 -1.152 -1.399 1.00 0.00 C ATOM 613 O VAL P 36 6.286 -1.140 -1.008 1.00 0.00 O ATOM 614 CB VAL P 36 4.382 -3.266 -2.651 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.559 -2.967 -3.584 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.400 -4.763 -2.325 1.00 0.00 C ATOM 0 H VAL P 36 2.284 -2.617 -1.758 1.00 0.00 H new ATOM 0 HA VAL P 36 4.781 -3.003 -0.519 1.00 0.00 H new ATOM 0 HB VAL P 36 3.494 -2.954 -3.201 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.493 -3.602 -4.468 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.527 -1.920 -3.886 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.496 -3.166 -3.063 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.451 -5.336 -3.251 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.270 -4.991 -1.708 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.492 -5.028 -1.784 1.00 0.00 H new ATOM 626 N TRP P 37 4.502 -0.056 -1.848 1.00 0.00 N ATOM 627 CA TRP P 37 5.138 1.264 -1.995 1.00 0.00 C ATOM 628 C TRP P 37 4.562 2.327 -1.047 1.00 0.00 C ATOM 629 O TRP P 37 4.934 3.500 -1.120 1.00 0.00 O ATOM 630 CB TRP P 37 5.106 1.690 -3.468 1.00 0.00 C ATOM 631 CG TRP P 37 3.784 1.530 -4.147 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.329 0.383 -4.693 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.714 2.505 -4.320 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.042 0.562 -5.137 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.600 1.850 -4.929 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.571 3.872 -4.009 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.389 2.511 -5.185 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.369 4.552 -4.286 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.278 3.874 -4.861 1.00 0.00 C ATOM 0 H TRP P 37 3.521 -0.057 -2.128 1.00 0.00 H new ATOM 0 HA TRP P 37 6.180 1.172 -1.688 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.406 2.736 -3.534 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.850 1.110 -4.014 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.891 -0.536 -4.769 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.480 -0.171 -5.569 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.393 4.404 -3.553 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.444 1.981 -5.624 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.284 5.604 -4.055 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.645 4.401 -5.053 1.00 0.00 H new ATOM 650 N THR P 38 3.679 1.917 -0.130 1.00 0.00 N ATOM 651 CA THR P 38 3.023 2.792 0.859 1.00 0.00 C ATOM 652 C THR P 38 3.399 2.456 2.304 1.00 0.00 C ATOM 653 O THR P 38 2.867 3.069 3.224 1.00 0.00 O ATOM 654 CB THR P 38 1.498 2.811 0.670 1.00 0.00 C ATOM 655 OG1 THR P 38 0.971 1.514 0.778 1.00 0.00 O ATOM 656 CG2 THR P 38 1.110 3.340 -0.711 1.00 0.00 C ATOM 0 H THR P 38 3.390 0.942 -0.050 1.00 0.00 H new ATOM 0 HA THR P 38 3.402 3.797 0.670 1.00 0.00 H new ATOM 0 HB THR P 38 1.097 3.462 1.446 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.862 1.130 -0.117 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.024 3.339 -0.809 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.484 4.357 -0.829 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.544 2.702 -1.480 1.00 0.00 H new ATOM 664 N ASN P 39 4.341 1.530 2.527 1.00 0.00 N ATOM 665 CA ASN P 39 4.768 1.047 3.852 1.00 0.00 C ATOM 666 C ASN P 39 3.622 0.423 4.689 1.00 0.00 C ATOM 667 O ASN P 39 3.538 0.604 5.905 1.00 0.00 O ATOM 668 CB ASN P 39 5.574 2.152 4.570 1.00 0.00 C ATOM 669 CG ASN P 39 6.405 1.645 5.737 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.171 1.958 6.896 1.00 0.00 O ATOM 671 ND2 ASN P 39 7.429 0.868 5.472 1.00 0.00 N ATOM 0 H ASN P 39 4.846 1.079 1.764 1.00 0.00 H new ATOM 0 HA ASN P 39 5.439 0.199 3.712 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.234 2.634 3.849 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.885 2.915 4.931 1.00 0.00 H new ATOM 0 HD21 ASN P 39 8.022 0.530 6.230 1.00 0.00 H new ATOM 0 HD22 ASN P 39 7.631 0.602 4.508 1.00 0.00 H new ATOM 678 N LEU P 40 2.729 -0.312 4.021 1.00 0.00 N ATOM 679 CA LEU P 40 1.617 -1.067 4.616 1.00 0.00 C ATOM 680 C LEU P 40 1.802 -2.591 4.432 1.00 0.00 C ATOM 681 O LEU P 40 2.789 -3.056 3.859 1.00 0.00 O ATOM 682 CB LEU P 40 0.292 -0.563 3.993 1.00 0.00 C ATOM 683 CG LEU P 40 -0.079 0.900 4.292 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.369 1.259 3.556 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.310 1.126 5.785 1.00 0.00 C ATOM 0 H LEU P 40 2.761 -0.403 3.006 1.00 0.00 H new ATOM 0 HA LEU P 40 1.593 -0.897 5.692 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.351 -0.689 2.912 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.518 -1.202 4.345 1.00 0.00 H new ATOM 0 HG LEU P 40 0.751 1.525 3.961 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.632 2.295 3.768 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.223 1.133 2.483 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.174 0.605 3.892 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.570 2.170 5.959 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.124 0.487 6.128 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.599 0.882 6.335 1.00 0.00 H new ATOM 697 N THR P 41 0.826 -3.369 4.907 1.00 0.00 N ATOM 698 CA THR P 41 0.669 -4.813 4.638 1.00 0.00 C ATOM 699 C THR P 41 -0.782 -5.106 4.237 1.00 0.00 C ATOM 700 O THR P 41 -1.658 -4.263 4.448 1.00 0.00 O ATOM 701 CB THR P 41 1.142 -5.659 5.833 1.00 0.00 C ATOM 702 OG1 THR P 41 1.112 -7.027 5.490 1.00 0.00 O ATOM 703 CG2 THR P 41 0.297 -5.472 7.094 1.00 0.00 C ATOM 0 H THR P 41 0.092 -3.003 5.513 1.00 0.00 H new ATOM 0 HA THR P 41 1.308 -5.097 3.802 1.00 0.00 H new ATOM 0 HB THR P 41 2.153 -5.318 6.057 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.415 -7.562 6.253 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.691 -6.100 7.893 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.331 -4.427 7.403 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.735 -5.755 6.886 1.00 0.00 H new ATOM 711 N GLU P 42 -1.077 -6.276 3.661 1.00 0.00 N ATOM 712 CA GLU P 42 -2.403 -6.569 3.086 1.00 0.00 C ATOM 713 C GLU P 42 -3.545 -6.449 4.104 1.00 0.00 C ATOM 714 O GLU P 42 -4.646 -6.042 3.745 1.00 0.00 O ATOM 715 CB GLU P 42 -2.405 -7.930 2.366 1.00 0.00 C ATOM 716 CG GLU P 42 -2.750 -9.176 3.199 1.00 0.00 C ATOM 717 CD GLU P 42 -4.268 -9.413 3.361 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.990 -9.570 2.350 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.765 -9.511 4.506 1.00 0.00 O ATOM 0 H GLU P 42 -0.412 -7.045 3.578 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.598 -5.797 2.341 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.113 -7.872 1.540 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.418 -8.081 1.930 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.302 -10.052 2.729 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.299 -9.079 4.186 1.00 0.00 H new ATOM 726 N ALA P 43 -3.261 -6.733 5.378 1.00 0.00 N ATOM 727 CA ALA P 43 -4.212 -6.622 6.480 1.00 0.00 C ATOM 728 C ALA P 43 -4.625 -5.163 6.750 1.00 0.00 C ATOM 729 O ALA P 43 -5.803 -4.897 6.975 1.00 0.00 O ATOM 730 CB ALA P 43 -3.601 -7.282 7.722 1.00 0.00 C ATOM 0 H ALA P 43 -2.340 -7.054 5.676 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.132 -7.141 6.209 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.300 -7.207 8.555 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.397 -8.332 7.513 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.671 -6.776 7.982 1.00 0.00 H new ATOM 736 N ARG P 44 -3.697 -4.198 6.652 1.00 0.00 N ATOM 737 CA ARG P 44 -4.006 -2.756 6.741 1.00 0.00 C ATOM 738 C ARG P 44 -4.947 -2.342 5.612 1.00 0.00 C ATOM 739 O ARG P 44 -5.952 -1.682 5.864 1.00 0.00 O ATOM 740 CB ARG P 44 -2.720 -1.908 6.679 1.00 0.00 C ATOM 741 CG ARG P 44 -1.738 -2.107 7.846 1.00 0.00 C ATOM 742 CD ARG P 44 -2.237 -1.445 9.134 1.00 0.00 C ATOM 743 NE ARG P 44 -1.292 -1.670 10.249 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.579 -0.771 10.910 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.610 0.498 10.637 1.00 0.00 N ATOM 746 NH2 ARG P 44 0.193 -1.140 11.890 1.00 0.00 N ATOM 0 H ARG P 44 -2.706 -4.393 6.508 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.493 -2.579 7.700 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.201 -2.135 5.748 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.001 -0.856 6.639 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.592 -3.173 8.019 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.767 -1.692 7.578 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.364 -0.375 8.971 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.216 -1.845 9.397 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.175 -2.639 10.546 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -1.204 0.843 9.883 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -0.041 1.150 11.177 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.250 -2.124 12.151 1.00 0.00 H new ATOM 0 HH22 ARG P 44 0.741 -0.445 12.397 1.00 0.00 H new ATOM 760 N VAL P 45 -4.669 -2.786 4.383 1.00 0.00 N ATOM 761 CA VAL P 45 -5.522 -2.498 3.216 1.00 0.00 C ATOM 762 C VAL P 45 -6.901 -3.151 3.376 1.00 0.00 C ATOM 763 O VAL P 45 -7.917 -2.478 3.210 1.00 0.00 O ATOM 764 CB VAL P 45 -4.846 -2.930 1.901 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.612 -2.387 0.691 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.402 -2.422 1.811 1.00 0.00 C ATOM 0 H VAL P 45 -3.850 -3.354 4.165 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.664 -1.419 3.165 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.849 -4.020 1.895 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.116 -2.705 -0.226 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.632 -2.771 0.704 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.634 -1.298 0.733 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.960 -2.747 0.869 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.396 -1.333 1.858 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.822 -2.824 2.642 1.00 0.00 H new ATOM 776 N ARG P 46 -6.958 -4.423 3.794 1.00 0.00 N ATOM 777 CA ARG P 46 -8.200 -5.160 4.095 1.00 0.00 C ATOM 778 C ARG P 46 -9.057 -4.411 5.121 1.00 0.00 C ATOM 779 O ARG P 46 -10.238 -4.180 4.876 1.00 0.00 O ATOM 780 CB ARG P 46 -7.828 -6.573 4.589 1.00 0.00 C ATOM 781 CG ARG P 46 -9.040 -7.504 4.757 1.00 0.00 C ATOM 782 CD ARG P 46 -8.708 -8.728 5.624 1.00 0.00 C ATOM 783 NE ARG P 46 -7.670 -9.597 5.031 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.760 -10.880 4.737 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.862 -11.569 4.850 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.702 -11.494 4.308 1.00 0.00 N ATOM 0 H ARG P 46 -6.120 -4.986 3.937 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.803 -5.243 3.191 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.129 -7.023 3.884 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.309 -6.490 5.544 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.862 -6.951 5.210 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.381 -7.836 3.776 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.373 -8.390 6.605 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.615 -9.311 5.780 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.776 -9.151 4.824 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.714 -11.117 5.181 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.871 -12.560 4.607 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.824 -10.985 4.204 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.747 -12.486 4.074 1.00 0.00 H new ATOM 800 N VAL P 47 -8.460 -3.974 6.233 1.00 0.00 N ATOM 801 CA VAL P 47 -9.124 -3.194 7.294 1.00 0.00 C ATOM 802 C VAL P 47 -9.630 -1.848 6.771 1.00 0.00 C ATOM 803 O VAL P 47 -10.774 -1.478 7.048 1.00 0.00 O ATOM 804 CB VAL P 47 -8.165 -3.008 8.492 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.656 -1.984 9.521 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.981 -4.339 9.232 1.00 0.00 C ATOM 0 H VAL P 47 -7.476 -4.155 6.430 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.998 -3.751 7.632 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.232 -2.644 8.061 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.932 -1.907 10.332 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.768 -1.012 9.042 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.618 -2.304 9.922 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.304 -4.197 10.074 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.946 -4.688 9.598 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.562 -5.079 8.550 1.00 0.00 H new ATOM 816 N TRP P 48 -8.828 -1.127 5.983 1.00 0.00 N ATOM 817 CA TRP P 48 -9.214 0.178 5.438 1.00 0.00 C ATOM 818 C TRP P 48 -10.400 0.079 4.475 1.00 0.00 C ATOM 819 O TRP P 48 -11.350 0.859 4.590 1.00 0.00 O ATOM 820 CB TRP P 48 -8.024 0.820 4.725 1.00 0.00 C ATOM 821 CG TRP P 48 -8.245 2.260 4.382 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.873 3.310 5.147 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.919 2.834 3.219 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.240 4.487 4.527 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.889 4.256 3.337 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.556 2.301 2.078 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.461 5.104 2.379 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.154 3.139 1.120 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.121 4.535 1.276 1.00 0.00 C ATOM 0 H TRP P 48 -7.895 -1.430 5.705 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.524 0.799 6.278 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.141 0.736 5.359 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.814 0.264 3.811 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.366 3.239 6.098 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.053 5.415 4.905 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.585 1.230 1.938 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.396 6.177 2.486 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.642 2.707 0.259 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.603 5.171 0.548 1.00 0.00 H new ATOM 840 N PHE P 49 -10.367 -0.896 3.561 1.00 0.00 N ATOM 841 CA PHE P 49 -11.437 -1.168 2.597 1.00 0.00 C ATOM 842 C PHE P 49 -12.699 -1.720 3.279 1.00 0.00 C ATOM 843 O PHE P 49 -13.808 -1.356 2.895 1.00 0.00 O ATOM 844 CB PHE P 49 -10.916 -2.110 1.498 1.00 0.00 C ATOM 845 CG PHE P 49 -10.217 -1.404 0.342 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.915 -0.877 0.477 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.883 -1.272 -0.890 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.286 -0.232 -0.603 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.250 -0.638 -1.968 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.958 -0.111 -1.828 1.00 0.00 C ATOM 0 H PHE P 49 -9.576 -1.533 3.469 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.734 -0.227 2.134 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.222 -2.822 1.946 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.753 -2.686 1.103 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.396 -0.970 1.420 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.884 -1.660 -1.006 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.289 0.169 -0.489 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.762 -0.555 -2.915 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.482 0.386 -2.660 1.00 0.00 H new ATOM 860 N LYS P 50 -12.559 -2.516 4.347 1.00 0.00 N ATOM 861 CA LYS P 50 -13.690 -3.029 5.150 1.00 0.00 C ATOM 862 C LYS P 50 -14.423 -1.900 5.878 1.00 0.00 C ATOM 863 O LYS P 50 -15.650 -1.820 5.814 1.00 0.00 O ATOM 864 CB LYS P 50 -13.190 -4.122 6.115 1.00 0.00 C ATOM 865 CG LYS P 50 -14.341 -4.773 6.902 1.00 0.00 C ATOM 866 CD LYS P 50 -13.892 -5.960 7.767 1.00 0.00 C ATOM 867 CE LYS P 50 -12.952 -5.535 8.905 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.629 -6.677 9.801 1.00 0.00 N ATOM 0 H LYS P 50 -11.649 -2.829 4.686 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.422 -3.479 4.480 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.659 -4.888 5.550 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.474 -3.688 6.813 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.805 -4.022 7.541 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.105 -5.111 6.202 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.769 -6.451 8.189 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.388 -6.694 7.138 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.032 -5.129 8.485 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.417 -4.737 9.484 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -11.993 -6.355 10.558 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.505 -7.048 10.220 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.163 -7.427 9.252 1.00 0.00 H new ATOM 882 N ASN P 51 -13.679 -0.967 6.479 1.00 0.00 N ATOM 883 CA ASN P 51 -14.247 0.273 7.021 1.00 0.00 C ATOM 884 C ASN P 51 -14.900 1.125 5.916 1.00 0.00 C ATOM 885 O ASN P 51 -15.944 1.735 6.146 1.00 0.00 O ATOM 886 CB ASN P 51 -13.160 1.057 7.781 1.00 0.00 C ATOM 887 CG ASN P 51 -12.949 0.528 9.189 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.578 0.967 10.142 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.076 -0.434 9.369 1.00 0.00 N ATOM 0 H ASN P 51 -12.670 -1.048 6.604 1.00 0.00 H new ATOM 0 HA ASN P 51 -15.039 0.016 7.724 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.222 1.001 7.229 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.440 2.109 7.828 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.922 -0.815 10.303 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.551 -0.801 8.575 1.00 0.00 H new