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= 0.321 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : P 12 GLN : amide:sc= 1.43 K(o=1.4,f=-3.9!) USER MOD Single : P 14 GLN : amide:sc= 0.822 K(o=0.82,f=-0.042) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.966 USER MOD Single : P 21 GLN : amide:sc= 0.92 K(o=0.92,f=-0.046) USER MOD Single : P 23 ASN : amide:sc= -0.0714 K(o=-0.071,f=-3.4!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0136 X(o=-0.014,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -122:sc= 0 (180deg=-0.0338) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0.862 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.861 USER MOD Single : P 39 ASN : amide:sc= 0.575 K(o=0.58,f=0) 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 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.887 5.202 10.223 1.00 0.00 N ATOM 159 CA PHE P 8 -2.392 5.552 8.884 1.00 0.00 C ATOM 160 C PHE P 8 -1.843 6.988 8.840 1.00 0.00 C ATOM 161 O PHE P 8 -2.135 7.807 9.716 1.00 0.00 O ATOM 162 CB PHE P 8 -3.520 5.358 7.861 1.00 0.00 C ATOM 163 CG PHE P 8 -4.012 3.928 7.717 1.00 0.00 C ATOM 164 CD1 PHE P 8 -4.965 3.407 8.614 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.524 3.117 6.676 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.416 2.082 8.480 1.00 0.00 C ATOM 167 CE2 PHE P 8 -3.989 1.797 6.530 1.00 0.00 C ATOM 168 CZ PHE P 8 -4.930 1.278 7.436 1.00 0.00 C ATOM 0 HA PHE P 8 -1.562 4.891 8.633 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.362 5.990 8.145 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.173 5.707 6.889 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.351 4.028 9.409 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.790 3.509 5.987 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.136 1.683 9.179 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.623 1.182 5.721 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.279 0.262 7.329 1.00 0.00 H new ATOM 178 N THR P 9 -1.062 7.315 7.808 1.00 0.00 N ATOM 179 CA THR P 9 -0.565 8.684 7.567 1.00 0.00 C ATOM 180 C THR P 9 -1.493 9.448 6.628 1.00 0.00 C ATOM 181 O THR P 9 -2.182 8.856 5.792 1.00 0.00 O ATOM 182 CB THR P 9 0.873 8.741 7.019 1.00 0.00 C ATOM 183 OG1 THR P 9 0.901 8.498 5.629 1.00 0.00 O ATOM 184 CG2 THR P 9 1.828 7.762 7.694 1.00 0.00 C ATOM 0 H THR P 9 -0.752 6.640 7.110 1.00 0.00 H new ATOM 0 HA THR P 9 -0.551 9.157 8.549 1.00 0.00 H new ATOM 0 HB THR P 9 1.215 9.752 7.240 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.826 8.542 5.308 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.821 7.861 7.255 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.880 7.981 8.761 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.467 6.744 7.550 1.00 0.00 H new ATOM 192 N SER P 10 -1.441 10.779 6.685 1.00 0.00 N ATOM 193 CA SER P 10 -2.189 11.659 5.779 1.00 0.00 C ATOM 194 C SER P 10 -1.801 11.517 4.298 1.00 0.00 C ATOM 195 O SER P 10 -2.489 12.086 3.452 1.00 0.00 O ATOM 196 CB SER P 10 -2.051 13.122 6.209 1.00 0.00 C ATOM 197 OG SER P 10 -2.266 13.271 7.607 1.00 0.00 O ATOM 0 H SER P 10 -0.874 11.284 7.366 1.00 0.00 H new ATOM 0 HA SER P 10 -3.228 11.338 5.858 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.057 13.487 5.951 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.768 13.734 5.661 1.00 0.00 H new ATOM 0 HG SER P 10 -2.170 14.215 7.854 1.00 0.00 H new ATOM 203 N GLN P 11 -0.746 10.754 3.970 1.00 0.00 N ATOM 204 CA GLN P 11 -0.357 10.389 2.603 1.00 0.00 C ATOM 205 C GLN P 11 -0.841 8.977 2.211 1.00 0.00 C ATOM 206 O GLN P 11 -1.361 8.803 1.109 1.00 0.00 O ATOM 207 CB GLN P 11 1.166 10.541 2.462 1.00 0.00 C ATOM 208 CG GLN P 11 1.622 10.433 0.996 1.00 0.00 C ATOM 209 CD GLN P 11 3.125 10.640 0.796 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.902 10.869 1.716 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.602 10.568 -0.430 1.00 0.00 N ATOM 0 H GLN P 11 -0.121 10.362 4.675 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.849 11.066 1.904 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.473 11.505 2.867 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.664 9.773 3.054 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.346 9.451 0.612 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.082 11.171 0.403 1.00 0.00 H new ATOM 0 HE21 GLN P 11 2.974 10.378 -1.211 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.599 10.702 -0.598 1.00 0.00 H new ATOM 220 N GLN P 12 -0.746 7.980 3.102 1.00 0.00 N ATOM 221 CA GLN P 12 -1.206 6.602 2.838 1.00 0.00 C ATOM 222 C GLN P 12 -2.701 6.570 2.499 1.00 0.00 C ATOM 223 O GLN P 12 -3.121 5.935 1.531 1.00 0.00 O ATOM 224 CB GLN P 12 -0.975 5.725 4.075 1.00 0.00 C ATOM 225 CG GLN P 12 0.502 5.424 4.320 1.00 0.00 C ATOM 226 CD GLN P 12 0.722 4.670 5.627 1.00 0.00 C ATOM 227 OE1 GLN P 12 -0.013 4.797 6.598 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.742 3.852 5.689 1.00 0.00 N ATOM 0 H GLN P 12 -0.346 8.104 4.032 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.636 6.224 1.989 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.389 6.224 4.951 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.517 4.787 3.956 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.894 4.835 3.491 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.064 6.358 4.341 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.358 3.742 4.883 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.921 3.324 6.543 1.00 0.00 H new ATOM 237 N LEU P 13 -3.489 7.321 3.273 1.00 0.00 N ATOM 238 CA LEU P 13 -4.935 7.489 3.094 1.00 0.00 C ATOM 239 C LEU P 13 -5.322 7.985 1.689 1.00 0.00 C ATOM 240 O LEU P 13 -6.374 7.604 1.175 1.00 0.00 O ATOM 241 CB LEU P 13 -5.425 8.488 4.154 1.00 0.00 C ATOM 242 CG LEU P 13 -5.274 7.977 5.603 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.435 9.124 6.596 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.278 6.874 5.916 1.00 0.00 C ATOM 0 H LEU P 13 -3.126 7.847 4.068 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.408 6.514 3.209 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.870 9.420 4.047 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.474 8.718 3.966 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.272 7.560 5.699 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.325 8.744 7.612 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.672 9.879 6.407 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.423 9.570 6.480 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.142 6.539 6.944 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.291 7.257 5.790 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.121 6.036 5.238 1.00 0.00 H new ATOM 256 N GLN P 14 -4.466 8.792 1.052 1.00 0.00 N ATOM 257 CA GLN P 14 -4.698 9.308 -0.302 1.00 0.00 C ATOM 258 C GLN P 14 -4.545 8.207 -1.354 1.00 0.00 C ATOM 259 O GLN P 14 -5.362 8.104 -2.265 1.00 0.00 O ATOM 260 CB GLN P 14 -3.745 10.470 -0.641 1.00 0.00 C ATOM 261 CG GLN P 14 -3.613 11.544 0.443 1.00 0.00 C ATOM 262 CD GLN P 14 -4.933 12.170 0.891 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.882 12.343 0.137 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.028 12.546 2.148 1.00 0.00 N ATOM 0 H GLN P 14 -3.588 9.107 1.464 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.723 9.678 -0.320 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.756 10.060 -0.845 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.089 10.945 -1.560 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.122 11.105 1.312 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.960 12.334 0.074 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.242 12.406 2.783 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.887 12.978 2.488 1.00 0.00 H new ATOM 273 N GLU P 15 -3.529 7.348 -1.215 1.00 0.00 N ATOM 274 CA GLU P 15 -3.294 6.230 -2.137 1.00 0.00 C ATOM 275 C GLU P 15 -4.361 5.140 -1.984 1.00 0.00 C ATOM 276 O GLU P 15 -4.795 4.551 -2.976 1.00 0.00 O ATOM 277 CB GLU P 15 -1.883 5.649 -1.936 1.00 0.00 C ATOM 278 CG GLU P 15 -0.750 6.687 -2.007 1.00 0.00 C ATOM 279 CD GLU P 15 -0.785 7.587 -3.263 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.137 7.110 -4.369 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.430 8.787 -3.155 1.00 0.00 O ATOM 0 H GLU P 15 -2.846 7.408 -0.460 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.366 6.617 -3.153 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.843 5.152 -0.967 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.707 4.885 -2.693 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.797 7.319 -1.121 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.207 6.165 -1.976 1.00 0.00 H new ATOM 288 N LEU P 16 -4.847 4.933 -0.756 1.00 0.00 N ATOM 289 CA LEU P 16 -5.958 4.039 -0.448 1.00 0.00 C ATOM 290 C LEU P 16 -7.270 4.532 -1.076 1.00 0.00 C ATOM 291 O LEU P 16 -7.903 3.786 -1.823 1.00 0.00 O ATOM 292 CB LEU P 16 -6.065 3.903 1.078 1.00 0.00 C ATOM 293 CG LEU P 16 -4.933 3.055 1.685 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.763 3.373 3.165 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.226 1.564 1.528 1.00 0.00 C ATOM 0 H LEU P 16 -4.466 5.396 0.069 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.769 3.057 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.050 4.896 1.528 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.025 3.453 1.331 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.015 3.299 1.151 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.959 2.764 3.578 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.518 4.428 3.285 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.691 3.154 3.693 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.412 0.985 1.964 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.158 1.321 2.038 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.317 1.321 0.469 1.00 0.00 H new ATOM 307 N GLU P 17 -7.661 5.794 -0.864 1.00 0.00 N ATOM 308 CA GLU P 17 -8.905 6.306 -1.461 1.00 0.00 C ATOM 309 C GLU P 17 -8.827 6.565 -2.972 1.00 0.00 C ATOM 310 O GLU P 17 -9.865 6.554 -3.636 1.00 0.00 O ATOM 311 CB GLU P 17 -9.495 7.481 -0.672 1.00 0.00 C ATOM 312 CG GLU P 17 -8.912 8.876 -0.935 1.00 0.00 C ATOM 313 CD GLU P 17 -9.724 9.980 -0.217 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.528 9.674 0.703 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.591 11.167 -0.595 1.00 0.00 O ATOM 0 H GLU P 17 -7.148 6.469 -0.296 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.618 5.487 -1.371 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.565 7.520 -0.876 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.381 7.264 0.390 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.876 8.907 -0.596 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.903 9.070 -2.008 1.00 0.00 H new ATOM 322 N ALA P 18 -7.626 6.727 -3.537 1.00 0.00 N ATOM 323 CA ALA P 18 -7.411 6.784 -4.984 1.00 0.00 C ATOM 324 C ALA P 18 -7.508 5.394 -5.637 1.00 0.00 C ATOM 325 O ALA P 18 -8.237 5.223 -6.617 1.00 0.00 O ATOM 326 CB ALA P 18 -6.063 7.453 -5.275 1.00 0.00 C ATOM 0 H ALA P 18 -6.767 6.823 -2.995 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.205 7.384 -5.428 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.903 7.495 -6.352 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.063 8.464 -4.868 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.263 6.876 -4.812 1.00 0.00 H new ATOM 332 N THR P 19 -6.841 4.371 -5.085 1.00 0.00 N ATOM 333 CA THR P 19 -6.888 3.007 -5.647 1.00 0.00 C ATOM 334 C THR P 19 -8.267 2.351 -5.473 1.00 0.00 C ATOM 335 O THR P 19 -8.691 1.562 -6.315 1.00 0.00 O ATOM 336 CB THR P 19 -5.734 2.144 -5.115 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.437 1.136 -6.061 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.003 1.465 -3.775 1.00 0.00 C ATOM 0 H THR P 19 -6.262 4.459 -4.250 1.00 0.00 H new ATOM 0 HA THR P 19 -6.742 3.090 -6.724 1.00 0.00 H new ATOM 0 HB THR P 19 -4.904 2.833 -4.956 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.560 0.255 -5.650 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.132 0.879 -3.483 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.202 2.222 -3.017 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.868 0.808 -3.867 1.00 0.00 H new ATOM 346 N PHE P 20 -9.021 2.768 -4.451 1.00 0.00 N ATOM 347 CA PHE P 20 -10.432 2.426 -4.226 1.00 0.00 C ATOM 348 C PHE P 20 -11.342 2.833 -5.400 1.00 0.00 C ATOM 349 O PHE P 20 -12.340 2.161 -5.656 1.00 0.00 O ATOM 350 CB PHE P 20 -10.874 3.085 -2.906 1.00 0.00 C ATOM 351 CG PHE P 20 -12.347 3.009 -2.527 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.038 1.781 -2.533 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.026 4.176 -2.120 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.391 1.720 -2.153 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.381 4.118 -1.745 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.063 2.890 -1.760 1.00 0.00 C ATOM 0 H PHE P 20 -8.649 3.380 -3.725 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.529 1.342 -4.158 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.298 2.634 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.594 4.138 -2.948 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.525 0.879 -2.832 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.503 5.120 -2.096 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.913 0.775 -2.163 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.897 5.018 -1.445 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.102 2.845 -1.470 1.00 0.00 H new ATOM 366 N GLN P 21 -10.990 3.880 -6.162 1.00 0.00 N ATOM 367 CA GLN P 21 -11.787 4.316 -7.316 1.00 0.00 C ATOM 368 C GLN P 21 -11.684 3.356 -8.513 1.00 0.00 C ATOM 369 O GLN P 21 -12.684 3.099 -9.188 1.00 0.00 O ATOM 370 CB GLN P 21 -11.377 5.730 -7.769 1.00 0.00 C ATOM 371 CG GLN P 21 -11.409 6.817 -6.688 1.00 0.00 C ATOM 372 CD GLN P 21 -12.688 6.816 -5.856 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.802 6.875 -6.362 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.576 6.736 -4.550 1.00 0.00 N ATOM 0 H GLN P 21 -10.155 4.442 -5.998 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.823 4.320 -6.977 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.368 5.681 -8.177 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -12.035 6.035 -8.582 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.554 6.683 -6.025 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.295 7.792 -7.162 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.653 6.686 -4.119 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.412 6.723 -3.966 1.00 0.00 H new ATOM 383 N ARG P 22 -10.483 2.812 -8.767 1.00 0.00 N ATOM 384 CA ARG P 22 -10.215 1.845 -9.854 1.00 0.00 C ATOM 385 C ARG P 22 -10.478 0.390 -9.450 1.00 0.00 C ATOM 386 O ARG P 22 -10.771 -0.438 -10.312 1.00 0.00 O ATOM 387 CB ARG P 22 -8.792 2.034 -10.414 1.00 0.00 C ATOM 388 CG ARG P 22 -7.686 1.829 -9.366 1.00 0.00 C ATOM 389 CD ARG P 22 -6.282 1.931 -9.963 1.00 0.00 C ATOM 390 NE ARG P 22 -5.270 1.693 -8.918 1.00 0.00 N ATOM 391 CZ ARG P 22 -3.959 1.773 -9.018 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.355 2.086 -10.129 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.236 1.530 -7.965 1.00 0.00 N ATOM 0 H ARG P 22 -9.654 3.033 -8.216 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.929 2.061 -10.648 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.638 1.334 -11.235 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.705 3.037 -10.831 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.796 2.573 -8.577 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.809 0.851 -8.901 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.166 1.203 -10.766 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -6.136 2.917 -10.404 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.631 1.433 -8.000 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -3.900 2.281 -10.969 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -2.337 2.136 -10.159 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.686 1.283 -7.083 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -2.219 1.586 -8.021 1.00 0.00 H new ATOM 407 N ASN P 23 -10.389 0.085 -8.155 1.00 0.00 N ATOM 408 CA ASN P 23 -10.602 -1.243 -7.588 1.00 0.00 C ATOM 409 C ASN P 23 -11.410 -1.131 -6.288 1.00 0.00 C ATOM 410 O ASN P 23 -10.865 -0.791 -5.241 1.00 0.00 O ATOM 411 CB ASN P 23 -9.230 -1.909 -7.366 1.00 0.00 C ATOM 412 CG ASN P 23 -9.354 -3.386 -7.017 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.419 -3.905 -6.713 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.264 -4.115 -7.077 1.00 0.00 N ATOM 0 H ASN P 23 -10.158 0.783 -7.448 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.179 -1.867 -8.271 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.626 -1.800 -8.267 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.703 -1.392 -6.564 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.306 -5.113 -6.870 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.375 -3.684 -7.330 1.00 0.00 H new ATOM 421 N HIS P 24 -12.712 -1.423 -6.344 1.00 0.00 N ATOM 422 CA HIS P 24 -13.618 -1.297 -5.193 1.00 0.00 C ATOM 423 C HIS P 24 -13.508 -2.478 -4.210 1.00 0.00 C ATOM 424 O HIS P 24 -14.040 -2.400 -3.100 1.00 0.00 O ATOM 425 CB HIS P 24 -15.061 -1.114 -5.699 1.00 0.00 C ATOM 426 CG HIS P 24 -15.374 0.255 -6.267 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.391 1.099 -5.808 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.754 0.859 -7.325 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.350 2.194 -6.587 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.375 2.075 -7.506 1.00 0.00 N ATOM 0 H HIS P 24 -13.172 -1.755 -7.192 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.319 -0.416 -4.625 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.258 -1.862 -6.467 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.746 -1.314 -4.875 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.936 0.460 -7.906 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -17.006 3.047 -6.489 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.136 2.767 -8.216 1.00 0.00 H new ATOM 438 N TYR P 25 -12.840 -3.570 -4.603 1.00 0.00 N ATOM 439 CA TYR P 25 -12.761 -4.829 -3.849 1.00 0.00 C ATOM 440 C TYR P 25 -11.433 -5.584 -4.115 1.00 0.00 C ATOM 441 O TYR P 25 -11.437 -6.676 -4.694 1.00 0.00 O ATOM 442 CB TYR P 25 -14.029 -5.675 -4.116 1.00 0.00 C ATOM 443 CG TYR P 25 -14.516 -5.749 -5.560 1.00 0.00 C ATOM 444 CD1 TYR P 25 -14.058 -6.759 -6.428 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.457 -4.807 -6.026 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.510 -6.809 -7.762 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.911 -4.850 -7.360 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.434 -5.852 -8.234 1.00 0.00 C ATOM 449 OH TYR P 25 -15.865 -5.906 -9.525 1.00 0.00 O ATOM 0 H TYR P 25 -12.323 -3.603 -5.482 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.740 -4.609 -2.782 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.839 -6.691 -3.769 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.838 -5.276 -3.505 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.357 -7.499 -6.070 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.832 -4.048 -5.356 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -14.149 -7.581 -8.425 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.622 -4.118 -7.713 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.499 -5.177 -9.689 1.00 0.00 H new ATOM 459 N PRO P 26 -10.271 -5.028 -3.709 1.00 0.00 N ATOM 460 CA PRO P 26 -8.970 -5.657 -3.921 1.00 0.00 C ATOM 461 C PRO P 26 -8.815 -6.968 -3.133 1.00 0.00 C ATOM 462 O PRO P 26 -9.391 -7.162 -2.058 1.00 0.00 O ATOM 463 CB PRO P 26 -7.930 -4.605 -3.527 1.00 0.00 C ATOM 464 CG PRO P 26 -8.664 -3.796 -2.462 1.00 0.00 C ATOM 465 CD PRO P 26 -10.100 -3.776 -2.984 1.00 0.00 C ATOM 0 HA PRO P 26 -8.844 -5.958 -4.961 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.021 -5.061 -3.135 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.637 -3.987 -4.376 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.597 -4.264 -1.480 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.255 -2.790 -2.364 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.814 -3.697 -2.164 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.268 -2.919 -3.636 1.00 0.00 H new ATOM 473 N ASP P 27 -7.988 -7.858 -3.672 1.00 0.00 N ATOM 474 CA ASP P 27 -7.713 -9.218 -3.180 1.00 0.00 C ATOM 475 C ASP P 27 -6.301 -9.289 -2.597 1.00 0.00 C ATOM 476 O ASP P 27 -5.558 -8.323 -2.713 1.00 0.00 O ATOM 477 CB ASP P 27 -7.894 -10.222 -4.333 1.00 0.00 C ATOM 478 CG ASP P 27 -7.935 -11.700 -3.898 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.139 -11.986 -2.695 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.753 -12.582 -4.770 1.00 0.00 O ATOM 0 H ASP P 27 -7.456 -7.643 -4.515 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.414 -9.473 -2.385 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.819 -9.987 -4.860 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.079 -10.089 -5.044 1.00 0.00 H new ATOM 485 N MET P 28 -5.875 -10.412 -2.018 1.00 0.00 N ATOM 486 CA MET P 28 -4.527 -10.535 -1.434 1.00 0.00 C ATOM 487 C MET P 28 -3.412 -10.064 -2.388 1.00 0.00 C ATOM 488 O MET P 28 -2.463 -9.418 -1.949 1.00 0.00 O ATOM 489 CB MET P 28 -4.268 -11.972 -0.951 1.00 0.00 C ATOM 490 CG MET P 28 -4.303 -13.030 -2.066 1.00 0.00 C ATOM 491 SD MET P 28 -3.686 -14.663 -1.583 1.00 0.00 S ATOM 492 CE MET P 28 -1.902 -14.323 -1.641 1.00 0.00 C ATOM 0 H MET P 28 -6.442 -11.256 -1.938 1.00 0.00 H new ATOM 0 HA MET P 28 -4.499 -9.866 -0.574 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.295 -12.009 -0.462 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.013 -12.230 -0.198 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.330 -13.134 -2.417 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.713 -12.669 -2.909 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.423 -15.009 -2.340 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.738 -13.297 -1.969 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.473 -14.459 -0.648 1.00 0.00 H new ATOM 502 N SER P 29 -3.561 -10.292 -3.699 1.00 0.00 N ATOM 503 CA SER P 29 -2.562 -9.906 -4.702 1.00 0.00 C ATOM 504 C SER P 29 -2.577 -8.399 -4.996 1.00 0.00 C ATOM 505 O SER P 29 -1.520 -7.772 -5.083 1.00 0.00 O ATOM 506 CB SER P 29 -2.776 -10.690 -6.003 1.00 0.00 C ATOM 507 OG SER P 29 -2.755 -12.089 -5.753 1.00 0.00 O ATOM 0 H SER P 29 -4.381 -10.751 -4.095 1.00 0.00 H new ATOM 0 HA SER P 29 -1.586 -10.150 -4.283 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.729 -10.409 -6.450 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.998 -10.432 -6.722 1.00 0.00 H new ATOM 0 HG SER P 29 -2.895 -12.574 -6.593 1.00 0.00 H new ATOM 513 N THR P 30 -3.765 -7.794 -5.112 1.00 0.00 N ATOM 514 CA THR P 30 -3.930 -6.352 -5.379 1.00 0.00 C ATOM 515 C THR P 30 -3.765 -5.493 -4.127 1.00 0.00 C ATOM 516 O THR P 30 -3.185 -4.415 -4.206 1.00 0.00 O ATOM 517 CB THR P 30 -5.258 -6.025 -6.086 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.276 -6.949 -5.780 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.095 -6.050 -7.604 1.00 0.00 C ATOM 0 H THR P 30 -4.650 -8.293 -5.023 1.00 0.00 H new ATOM 0 HA THR P 30 -3.120 -6.097 -6.062 1.00 0.00 H new ATOM 0 HB THR P 30 -5.534 -5.033 -5.730 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.098 -6.698 -6.251 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.049 -5.815 -8.076 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.351 -5.311 -7.902 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.768 -7.041 -7.919 1.00 0.00 H new ATOM 527 N ARG P 31 -4.179 -5.974 -2.949 1.00 0.00 N ATOM 528 CA ARG P 31 -3.920 -5.337 -1.652 1.00 0.00 C ATOM 529 C ARG P 31 -2.422 -5.224 -1.365 1.00 0.00 C ATOM 530 O ARG P 31 -1.958 -4.157 -0.975 1.00 0.00 O ATOM 531 CB ARG P 31 -4.610 -6.129 -0.532 1.00 0.00 C ATOM 532 CG ARG P 31 -6.138 -5.968 -0.546 1.00 0.00 C ATOM 533 CD ARG P 31 -6.798 -6.516 0.721 1.00 0.00 C ATOM 534 NE ARG P 31 -6.585 -7.963 0.911 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.437 -8.950 0.726 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.604 -8.808 0.167 1.00 0.00 N ATOM 537 NH2 ARG P 31 -7.092 -10.135 1.124 1.00 0.00 N ATOM 0 H ARG P 31 -4.716 -6.837 -2.869 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.328 -4.327 -1.691 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.359 -7.185 -0.632 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.223 -5.799 0.432 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.388 -4.912 -0.654 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.546 -6.483 -1.416 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.406 -5.982 1.586 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.869 -6.316 0.680 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.654 -8.235 1.228 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.905 -7.889 -0.158 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.217 -9.615 0.054 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -6.184 -10.281 1.565 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.729 -10.922 0.996 1.00 0.00 H new ATOM 551 N GLU P 32 -1.651 -6.283 -1.611 1.00 0.00 N ATOM 552 CA GLU P 32 -0.184 -6.214 -1.545 1.00 0.00 C ATOM 553 C GLU P 32 0.374 -5.209 -2.562 1.00 0.00 C ATOM 554 O GLU P 32 1.221 -4.392 -2.212 1.00 0.00 O ATOM 555 CB GLU P 32 0.461 -7.589 -1.788 1.00 0.00 C ATOM 556 CG GLU P 32 0.383 -8.506 -0.565 1.00 0.00 C ATOM 557 CD GLU P 32 1.244 -9.771 -0.760 1.00 0.00 C ATOM 558 OE1 GLU P 32 0.742 -10.795 -1.283 1.00 0.00 O ATOM 559 OE2 GLU P 32 2.440 -9.752 -0.379 1.00 0.00 O ATOM 0 H GLU P 32 -2.015 -7.203 -1.859 1.00 0.00 H new ATOM 0 HA GLU P 32 0.066 -5.881 -0.538 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -0.033 -8.073 -2.631 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.506 -7.451 -2.067 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.721 -7.966 0.320 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.654 -8.792 -0.387 1.00 0.00 H new ATOM 566 N GLU P 33 -0.135 -5.209 -3.797 1.00 0.00 N ATOM 567 CA GLU P 33 0.346 -4.325 -4.871 1.00 0.00 C ATOM 568 C GLU P 33 0.256 -2.827 -4.527 1.00 0.00 C ATOM 569 O GLU P 33 1.117 -2.069 -4.975 1.00 0.00 O ATOM 570 CB GLU P 33 -0.393 -4.650 -6.181 1.00 0.00 C ATOM 571 CG GLU P 33 0.069 -3.794 -7.367 1.00 0.00 C ATOM 572 CD GLU P 33 -0.476 -4.346 -8.697 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.620 -3.999 -9.081 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.240 -5.122 -9.377 1.00 0.00 O ATOM 0 H GLU P 33 -0.896 -5.824 -4.085 1.00 0.00 H new ATOM 0 HA GLU P 33 1.410 -4.523 -4.996 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.245 -5.703 -6.422 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.463 -4.505 -6.032 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.269 -2.767 -7.231 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.158 -3.770 -7.399 1.00 0.00 H new ATOM 581 N ILE P 34 -0.711 -2.386 -3.710 1.00 0.00 N ATOM 582 CA ILE P 34 -0.776 -0.996 -3.211 1.00 0.00 C ATOM 583 C ILE P 34 0.042 -0.806 -1.920 1.00 0.00 C ATOM 584 O ILE P 34 0.620 0.258 -1.703 1.00 0.00 O ATOM 585 CB ILE P 34 -2.235 -0.470 -3.108 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.961 -0.773 -1.780 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.094 -0.991 -4.276 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.759 0.312 -0.712 1.00 0.00 C ATOM 0 H ILE P 34 -1.471 -2.978 -3.374 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.296 -0.365 -3.959 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.124 0.613 -3.153 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.027 -0.886 -1.975 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.606 -1.727 -1.390 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.110 -0.608 -4.180 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.667 -0.653 -5.220 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.114 -2.081 -4.256 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.296 0.035 0.195 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.697 0.409 -0.489 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.140 1.263 -1.083 1.00 0.00 H new ATOM 600 N ALA P 35 0.134 -1.835 -1.072 1.00 0.00 N ATOM 601 CA ALA P 35 0.820 -1.785 0.223 1.00 0.00 C ATOM 602 C ALA P 35 2.354 -1.691 0.087 1.00 0.00 C ATOM 603 O ALA P 35 3.039 -1.096 0.925 1.00 0.00 O ATOM 604 CB ALA P 35 0.414 -3.034 1.014 1.00 0.00 C ATOM 0 H ALA P 35 -0.276 -2.747 -1.272 1.00 0.00 H new ATOM 0 HA ALA P 35 0.519 -0.878 0.747 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.909 -3.027 1.985 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.666 -3.038 1.158 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.710 -3.926 0.462 1.00 0.00 H new ATOM 610 N VAL P 36 2.876 -2.260 -1.003 1.00 0.00 N ATOM 611 CA VAL P 36 4.298 -2.461 -1.323 1.00 0.00 C ATOM 612 C VAL P 36 5.109 -1.163 -1.395 1.00 0.00 C ATOM 613 O VAL P 36 6.286 -1.157 -1.026 1.00 0.00 O ATOM 614 CB VAL P 36 4.360 -3.280 -2.638 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.544 -3.001 -3.567 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.353 -4.778 -2.315 1.00 0.00 C ATOM 0 H VAL P 36 2.273 -2.620 -1.742 1.00 0.00 H new ATOM 0 HA VAL P 36 4.775 -3.008 -0.510 1.00 0.00 H new ATOM 0 HB VAL P 36 3.475 -2.956 -3.186 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.472 -3.637 -4.450 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.529 -1.954 -3.871 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.476 -3.213 -3.043 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.397 -5.350 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.218 -5.021 -1.697 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.440 -5.030 -1.776 1.00 0.00 H new ATOM 626 N TRP P 37 4.492 -0.060 -1.821 1.00 0.00 N ATOM 627 CA TRP P 37 5.128 1.259 -1.969 1.00 0.00 C ATOM 628 C TRP P 37 4.547 2.327 -1.028 1.00 0.00 C ATOM 629 O TRP P 37 4.917 3.500 -1.111 1.00 0.00 O ATOM 630 CB TRP P 37 5.103 1.681 -3.444 1.00 0.00 C ATOM 631 CG TRP P 37 3.786 1.518 -4.129 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.335 0.369 -4.674 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.714 2.490 -4.309 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.049 0.544 -5.124 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.604 1.833 -4.922 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.568 3.857 -4.000 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.394 2.492 -5.185 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.367 4.536 -4.283 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.279 3.856 -4.862 1.00 0.00 C ATOM 0 H TRP P 37 3.506 -0.055 -2.082 1.00 0.00 H new ATOM 0 HA TRP P 37 6.168 1.166 -1.656 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.403 2.727 -3.511 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.850 1.100 -3.984 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.899 -0.549 -4.746 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.490 -0.192 -5.556 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.387 4.391 -3.541 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.435 1.961 -5.628 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.280 5.588 -4.054 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.644 4.382 -5.058 1.00 0.00 H new ATOM 650 N THR P 38 3.667 1.923 -0.108 1.00 0.00 N ATOM 651 CA THR P 38 3.006 2.812 0.871 1.00 0.00 C ATOM 652 C THR P 38 3.388 2.503 2.322 1.00 0.00 C ATOM 653 O THR P 38 2.851 3.119 3.239 1.00 0.00 O ATOM 654 CB THR P 38 1.481 2.815 0.684 1.00 0.00 C ATOM 655 OG1 THR P 38 0.966 1.513 0.795 1.00 0.00 O ATOM 656 CG2 THR P 38 1.091 3.338 -0.700 1.00 0.00 C ATOM 0 H THR P 38 3.383 0.948 -0.015 1.00 0.00 H new ATOM 0 HA THR P 38 3.377 3.816 0.666 1.00 0.00 H new ATOM 0 HB THR P 38 1.072 3.462 1.460 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.864 1.124 -0.099 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.006 3.327 -0.800 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.457 4.358 -0.820 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.533 2.702 -1.467 1.00 0.00 H new ATOM 664 N ASN P 39 4.343 1.591 2.551 1.00 0.00 N ATOM 665 CA ASN P 39 4.779 1.130 3.880 1.00 0.00 C ATOM 666 C ASN P 39 3.629 0.511 4.714 1.00 0.00 C ATOM 667 O ASN P 39 3.504 0.746 5.920 1.00 0.00 O ATOM 668 CB ASN P 39 5.572 2.253 4.582 1.00 0.00 C ATOM 669 CG ASN P 39 6.591 1.740 5.591 1.00 0.00 C ATOM 670 OD1 ASN P 39 7.794 1.784 5.373 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.156 1.233 6.721 1.00 0.00 N ATOM 0 H ASN P 39 4.851 1.138 1.792 1.00 0.00 H new ATOM 0 HA ASN P 39 5.465 0.291 3.762 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.087 2.848 3.828 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.873 2.917 5.090 1.00 0.00 H new ATOM 0 HD21 ASN P 39 6.820 0.879 7.410 1.00 0.00 H new ATOM 0 HD22 ASN P 39 5.154 1.193 6.910 1.00 0.00 H new ATOM 678 N LEU P 40 2.774 -0.272 4.053 1.00 0.00 N ATOM 679 CA LEU P 40 1.669 -1.040 4.642 1.00 0.00 C ATOM 680 C LEU P 40 1.866 -2.557 4.434 1.00 0.00 C ATOM 681 O LEU P 40 2.844 -3.006 3.833 1.00 0.00 O ATOM 682 CB LEU P 40 0.343 -0.546 4.015 1.00 0.00 C ATOM 683 CG LEU P 40 -0.047 0.911 4.312 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.340 1.251 3.573 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.287 1.133 5.804 1.00 0.00 C ATOM 0 H LEU P 40 2.834 -0.395 3.042 1.00 0.00 H new ATOM 0 HA LEU P 40 1.643 -0.879 5.720 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.408 -0.670 2.934 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.462 -1.194 4.362 1.00 0.00 H new ATOM 0 HG LEU P 40 0.775 1.547 3.983 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.618 2.284 3.783 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.190 1.126 2.501 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.136 0.586 3.908 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.561 2.174 5.978 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.094 0.484 6.143 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.623 0.900 6.357 1.00 0.00 H new ATOM 697 N THR P 41 0.906 -3.349 4.916 1.00 0.00 N ATOM 698 CA THR P 41 0.752 -4.787 4.621 1.00 0.00 C ATOM 699 C THR P 41 -0.685 -5.058 4.164 1.00 0.00 C ATOM 700 O THR P 41 -1.572 -4.237 4.404 1.00 0.00 O ATOM 701 CB THR P 41 1.175 -5.657 5.817 1.00 0.00 C ATOM 702 OG1 THR P 41 1.123 -7.019 5.453 1.00 0.00 O ATOM 703 CG2 THR P 41 0.299 -5.470 7.056 1.00 0.00 C ATOM 0 H THR P 41 0.184 -3.000 5.547 1.00 0.00 H new ATOM 0 HA THR P 41 1.422 -5.065 3.807 1.00 0.00 H new ATOM 0 HB THR P 41 2.186 -5.340 6.074 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.394 -7.572 6.215 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.659 -6.116 7.857 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.345 -4.430 7.380 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.732 -5.730 6.815 1.00 0.00 H new ATOM 711 N GLU P 42 -0.964 -6.185 3.507 1.00 0.00 N ATOM 712 CA GLU P 42 -2.280 -6.440 2.898 1.00 0.00 C ATOM 713 C GLU P 42 -3.436 -6.446 3.912 1.00 0.00 C ATOM 714 O GLU P 42 -4.555 -6.070 3.572 1.00 0.00 O ATOM 715 CB GLU P 42 -2.235 -7.714 2.047 1.00 0.00 C ATOM 716 CG GLU P 42 -2.332 -9.055 2.792 1.00 0.00 C ATOM 717 CD GLU P 42 -3.784 -9.471 3.088 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.609 -9.554 2.149 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.129 -9.746 4.259 1.00 0.00 O ATOM 0 H GLU P 42 -0.294 -6.943 3.380 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.498 -5.599 2.240 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.050 -7.668 1.325 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.305 -7.709 1.478 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.851 -9.831 2.197 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -1.781 -8.985 3.730 1.00 0.00 H new ATOM 726 N ALA P 43 -3.148 -6.792 5.169 1.00 0.00 N ATOM 727 CA ALA P 43 -4.103 -6.743 6.276 1.00 0.00 C ATOM 728 C ALA P 43 -4.545 -5.304 6.611 1.00 0.00 C ATOM 729 O ALA P 43 -5.733 -5.071 6.827 1.00 0.00 O ATOM 730 CB ALA P 43 -3.484 -7.449 7.488 1.00 0.00 C ATOM 0 H ALA P 43 -2.224 -7.121 5.450 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.014 -7.263 5.979 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.185 -7.421 8.323 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.265 -8.486 7.233 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.561 -6.943 7.772 1.00 0.00 H new ATOM 736 N ARG P 44 -3.634 -4.317 6.570 1.00 0.00 N ATOM 737 CA ARG P 44 -3.973 -2.882 6.695 1.00 0.00 C ATOM 738 C ARG P 44 -4.932 -2.453 5.594 1.00 0.00 C ATOM 739 O ARG P 44 -5.932 -1.801 5.873 1.00 0.00 O ATOM 740 CB ARG P 44 -2.717 -1.997 6.605 1.00 0.00 C ATOM 741 CG ARG P 44 -1.792 -2.036 7.827 1.00 0.00 C ATOM 742 CD ARG P 44 -2.491 -1.435 9.051 1.00 0.00 C ATOM 743 NE ARG P 44 -1.531 -0.781 9.961 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.291 0.518 10.059 1.00 0.00 C ATOM 745 NH1 ARG P 44 -1.903 1.414 9.340 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.414 0.972 10.903 1.00 0.00 N ATOM 0 H ARG P 44 -2.636 -4.489 6.449 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.441 -2.755 7.671 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.144 -2.298 5.728 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.031 -0.966 6.442 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.500 -3.065 8.037 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.877 -1.482 7.615 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -3.236 -0.709 8.725 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.024 -2.220 9.587 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.997 -1.392 10.578 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.607 1.128 8.660 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -1.679 2.402 9.457 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.100 0.326 11.501 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.240 1.975 10.967 1.00 0.00 H new ATOM 760 N VAL P 45 -4.651 -2.856 4.355 1.00 0.00 N ATOM 761 CA VAL P 45 -5.494 -2.538 3.193 1.00 0.00 C ATOM 762 C VAL P 45 -6.867 -3.203 3.330 1.00 0.00 C ATOM 763 O VAL P 45 -7.886 -2.540 3.155 1.00 0.00 O ATOM 764 CB VAL P 45 -4.807 -2.933 1.872 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.566 -2.371 0.665 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.366 -2.410 1.808 1.00 0.00 C ATOM 0 H VAL P 45 -3.830 -3.415 4.124 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.640 -1.458 3.167 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.805 -4.023 1.840 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.058 -2.666 -0.253 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.583 -2.764 0.660 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.598 -1.283 0.729 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.913 -2.708 0.862 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.370 -1.323 1.882 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.790 -2.828 2.634 1.00 0.00 H new ATOM 776 N ARG P 46 -6.919 -4.476 3.742 1.00 0.00 N ATOM 777 CA ARG P 46 -8.162 -5.223 3.997 1.00 0.00 C ATOM 778 C ARG P 46 -9.028 -4.532 5.059 1.00 0.00 C ATOM 779 O ARG P 46 -10.218 -4.314 4.834 1.00 0.00 O ATOM 780 CB ARG P 46 -7.783 -6.657 4.412 1.00 0.00 C ATOM 781 CG ARG P 46 -8.971 -7.624 4.358 1.00 0.00 C ATOM 782 CD ARG P 46 -8.689 -8.915 5.140 1.00 0.00 C ATOM 783 NE ARG P 46 -7.517 -9.667 4.638 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.418 -10.973 4.465 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.429 -11.786 4.595 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.271 -11.495 4.154 1.00 0.00 N ATOM 0 H ARG P 46 -6.080 -5.030 3.912 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.767 -5.254 3.091 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.992 -7.023 3.757 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.378 -6.643 5.424 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.856 -7.137 4.767 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.194 -7.869 3.320 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.529 -8.667 6.189 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.569 -9.557 5.095 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.693 -9.115 4.399 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.349 -11.421 4.841 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.300 -12.787 4.451 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.452 -10.897 4.044 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.189 -12.503 4.019 1.00 0.00 H new ATOM 800 N VAL P 47 -8.423 -4.129 6.178 1.00 0.00 N ATOM 801 CA VAL P 47 -9.074 -3.378 7.269 1.00 0.00 C ATOM 802 C VAL P 47 -9.571 -2.014 6.787 1.00 0.00 C ATOM 803 O VAL P 47 -10.725 -1.661 7.033 1.00 0.00 O ATOM 804 CB VAL P 47 -8.103 -3.231 8.461 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.575 -2.232 9.524 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.923 -4.583 9.159 1.00 0.00 C ATOM 0 H VAL P 47 -7.438 -4.318 6.362 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.948 -3.939 7.600 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.172 -2.860 8.032 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.841 -2.183 10.329 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.685 -1.246 9.073 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.535 -2.556 9.927 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.237 -4.471 9.998 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.888 -4.935 9.524 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.516 -5.306 8.452 1.00 0.00 H new ATOM 816 N TRP P 48 -8.744 -1.264 6.056 1.00 0.00 N ATOM 817 CA TRP P 48 -9.109 0.058 5.548 1.00 0.00 C ATOM 818 C TRP P 48 -10.286 -0.011 4.571 1.00 0.00 C ATOM 819 O TRP P 48 -11.260 0.715 4.743 1.00 0.00 O ATOM 820 CB TRP P 48 -7.900 0.724 4.892 1.00 0.00 C ATOM 821 CG TRP P 48 -8.124 2.169 4.577 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.773 3.203 5.373 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.775 2.763 3.412 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.142 4.392 4.774 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.755 4.181 3.559 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.375 2.252 2.240 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.284 5.046 2.591 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -9.941 3.105 1.276 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.904 4.498 1.455 1.00 0.00 C ATOM 0 H TRP P 48 -7.801 -1.557 5.800 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.430 0.663 6.396 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.039 0.632 5.554 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.654 0.192 3.973 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.280 3.114 6.330 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -7.980 5.313 5.182 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.400 1.184 2.081 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.216 6.117 2.716 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.406 2.688 0.395 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.353 5.148 0.719 1.00 0.00 H new ATOM 840 N PHE P 49 -10.252 -0.928 3.598 1.00 0.00 N ATOM 841 CA PHE P 49 -11.341 -1.120 2.635 1.00 0.00 C ATOM 842 C PHE P 49 -12.627 -1.630 3.304 1.00 0.00 C ATOM 843 O PHE P 49 -13.721 -1.241 2.892 1.00 0.00 O ATOM 844 CB PHE P 49 -10.880 -2.060 1.508 1.00 0.00 C ATOM 845 CG PHE P 49 -10.191 -1.352 0.353 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.876 -0.858 0.473 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.883 -1.173 -0.859 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.259 -0.196 -0.603 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.259 -0.528 -1.936 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.954 -0.029 -1.809 1.00 0.00 C ATOM 0 H PHE P 49 -9.465 -1.561 3.456 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.587 -0.149 2.205 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.198 -2.802 1.924 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.745 -2.601 1.124 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.338 -0.989 1.400 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.896 -1.533 -0.960 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.253 0.183 -0.501 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.787 -0.414 -2.871 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.486 0.482 -2.638 1.00 0.00 H new ATOM 860 N LYS P 50 -12.514 -2.433 4.373 1.00 0.00 N ATOM 861 CA LYS P 50 -13.664 -2.874 5.186 1.00 0.00 C ATOM 862 C LYS P 50 -14.318 -1.696 5.912 1.00 0.00 C ATOM 863 O LYS P 50 -15.538 -1.541 5.858 1.00 0.00 O ATOM 864 CB LYS P 50 -13.227 -3.992 6.151 1.00 0.00 C ATOM 865 CG LYS P 50 -14.413 -4.569 6.946 1.00 0.00 C ATOM 866 CD LYS P 50 -14.017 -5.742 7.855 1.00 0.00 C ATOM 867 CE LYS P 50 -13.098 -5.301 9.004 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.815 -6.423 9.938 1.00 0.00 N ATOM 0 H LYS P 50 -11.620 -2.798 4.701 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.427 -3.285 4.526 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.747 -4.791 5.586 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.483 -3.601 6.844 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.854 -3.779 7.554 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.182 -4.901 6.249 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.916 -6.200 8.267 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.513 -6.505 7.262 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.161 -4.921 8.596 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.564 -4.481 9.550 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.192 -6.090 10.701 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.707 -6.769 10.345 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.348 -7.195 9.421 1.00 0.00 H new ATOM 882 N ASN P 51 -13.514 -0.821 6.518 1.00 0.00 N ATOM 883 CA ASN P 51 -14.012 0.397 7.156 1.00 0.00 C ATOM 884 C ASN P 51 -14.578 1.390 6.128 1.00 0.00 C ATOM 885 O ASN P 51 -15.629 1.984 6.365 1.00 0.00 O ATOM 886 CB ASN P 51 -12.882 1.010 8.000 1.00 0.00 C ATOM 887 CG ASN P 51 -12.451 0.128 9.164 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.197 -0.687 9.693 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.229 0.279 9.617 1.00 0.00 N ATOM 0 H ASN P 51 -12.502 -0.937 6.580 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.846 0.147 7.812 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.021 1.199 7.359 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.210 1.975 8.387 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -10.905 -0.281 10.406 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -10.603 0.956 9.181 1.00 0.00 H new