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= 0.27 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : P 12 GLN : amide:sc= 1.27 K(o=1.3,f=-4!) USER MOD Single : P 14 GLN : amide:sc= 0.799 K(o=0.8,f=-0.02) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.658 USER MOD Single : P 21 GLN : amide:sc= 0.932 K(o=0.93,f=-0.046) USER MOD Single : P 23 ASN : amide:sc= -0.117 K(o=-0.12,f=-3.6!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0694 X(o=-0.069,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=-0.0609) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0.828 USER MOD Single : P 38 THR OG1 : rot -97:sc= 0.951 USER MOD Single : P 39 ASN : amide:sc= -0.0101 K(o=-0.01,f=-0.94) 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= 0.998 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -3.044 4.851 10.131 1.00 0.00 N ATOM 159 CA PHE P 8 -2.479 5.241 8.830 1.00 0.00 C ATOM 160 C PHE P 8 -1.859 6.649 8.918 1.00 0.00 C ATOM 161 O PHE P 8 -2.082 7.371 9.895 1.00 0.00 O ATOM 162 CB PHE P 8 -3.596 5.246 7.772 1.00 0.00 C ATOM 163 CG PHE P 8 -4.301 3.917 7.587 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.770 2.958 6.707 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.467 3.626 8.321 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.388 1.702 6.579 1.00 0.00 C ATOM 167 CE2 PHE P 8 -6.073 2.362 8.211 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.525 1.397 7.350 1.00 0.00 C ATOM 0 HA PHE P 8 -1.704 4.527 8.552 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.335 5.998 8.048 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.171 5.552 6.816 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -2.887 3.186 6.129 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.897 4.375 8.970 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -3.991 0.972 5.890 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.958 2.134 8.787 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.977 0.419 7.280 1.00 0.00 H new ATOM 178 N THR P 9 -1.129 7.072 7.883 1.00 0.00 N ATOM 179 CA THR P 9 -0.654 8.462 7.721 1.00 0.00 C ATOM 180 C THR P 9 -1.563 9.248 6.782 1.00 0.00 C ATOM 181 O THR P 9 -2.231 8.674 5.916 1.00 0.00 O ATOM 182 CB THR P 9 0.799 8.568 7.221 1.00 0.00 C ATOM 183 OG1 THR P 9 0.871 8.386 5.823 1.00 0.00 O ATOM 184 CG2 THR P 9 1.753 7.577 7.879 1.00 0.00 C ATOM 0 H THR P 9 -0.844 6.457 7.121 1.00 0.00 H new ATOM 0 HA THR P 9 -0.685 8.892 8.722 1.00 0.00 H new ATOM 0 HB THR P 9 1.115 9.573 7.499 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.804 8.460 5.531 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.756 7.714 7.475 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.769 7.748 8.955 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.417 6.560 7.678 1.00 0.00 H new ATOM 192 N SER P 10 -1.521 10.578 6.874 1.00 0.00 N ATOM 193 CA SER P 10 -2.252 11.480 5.971 1.00 0.00 C ATOM 194 C SER P 10 -1.848 11.358 4.492 1.00 0.00 C ATOM 195 O SER P 10 -2.558 11.888 3.639 1.00 0.00 O ATOM 196 CB SER P 10 -2.101 12.934 6.427 1.00 0.00 C ATOM 197 OG SER P 10 -2.354 13.064 7.820 1.00 0.00 O ATOM 0 H SER P 10 -0.975 11.068 7.583 1.00 0.00 H new ATOM 0 HA SER P 10 -3.295 11.168 6.032 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.094 13.286 6.203 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.791 13.567 5.869 1.00 0.00 H new ATOM 0 HG SER P 10 -2.249 14.002 8.085 1.00 0.00 H new ATOM 203 N GLN P 11 -0.753 10.649 4.173 1.00 0.00 N ATOM 204 CA GLN P 11 -0.320 10.324 2.809 1.00 0.00 C ATOM 205 C GLN P 11 -0.782 8.922 2.361 1.00 0.00 C ATOM 206 O GLN P 11 -1.245 8.768 1.232 1.00 0.00 O ATOM 207 CB GLN P 11 1.208 10.486 2.727 1.00 0.00 C ATOM 208 CG GLN P 11 1.732 10.392 1.284 1.00 0.00 C ATOM 209 CD GLN P 11 3.241 10.624 1.158 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.971 10.845 2.117 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.776 10.582 -0.045 1.00 0.00 N ATOM 0 H GLN P 11 -0.125 10.275 4.884 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.794 11.016 2.113 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.492 11.449 3.151 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.685 9.717 3.335 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.490 9.408 0.883 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.209 11.124 0.669 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.188 10.400 -0.858 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.778 10.732 -0.163 1.00 0.00 H new ATOM 220 N GLN P 12 -0.726 7.907 3.236 1.00 0.00 N ATOM 221 CA GLN P 12 -1.169 6.533 2.927 1.00 0.00 C ATOM 222 C GLN P 12 -2.654 6.493 2.552 1.00 0.00 C ATOM 223 O GLN P 12 -3.045 5.868 1.565 1.00 0.00 O ATOM 224 CB GLN P 12 -0.949 5.633 4.149 1.00 0.00 C ATOM 225 CG GLN P 12 0.531 5.350 4.401 1.00 0.00 C ATOM 226 CD GLN P 12 0.757 4.557 5.684 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.009 4.630 6.650 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.803 3.769 5.732 1.00 0.00 N ATOM 0 H GLN P 12 -0.370 8.014 4.186 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.583 6.179 2.079 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.381 6.108 5.030 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.477 4.691 4.003 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.942 4.796 3.557 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.075 6.293 4.459 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.430 3.704 4.930 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.990 3.221 6.571 1.00 0.00 H new ATOM 237 N LEU P 13 -3.467 7.227 3.316 1.00 0.00 N ATOM 238 CA LEU P 13 -4.909 7.386 3.099 1.00 0.00 C ATOM 239 C LEU P 13 -5.260 7.887 1.687 1.00 0.00 C ATOM 240 O LEU P 13 -6.279 7.478 1.132 1.00 0.00 O ATOM 241 CB LEU P 13 -5.438 8.369 4.155 1.00 0.00 C ATOM 242 CG LEU P 13 -5.330 7.836 5.599 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.522 8.967 6.603 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.342 6.729 5.871 1.00 0.00 C ATOM 0 H LEU P 13 -3.130 7.744 4.128 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.378 6.407 3.193 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.884 9.305 4.079 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.481 8.597 3.937 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.331 7.416 5.714 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.442 8.572 7.616 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.754 9.725 6.448 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.507 9.414 6.464 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.233 6.381 6.898 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.351 7.114 5.723 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.166 5.899 5.186 1.00 0.00 H new ATOM 256 N GLN P 14 -4.401 8.720 1.086 1.00 0.00 N ATOM 257 CA GLN P 14 -4.611 9.267 -0.263 1.00 0.00 C ATOM 258 C GLN P 14 -4.500 8.177 -1.336 1.00 0.00 C ATOM 259 O GLN P 14 -5.298 8.137 -2.271 1.00 0.00 O ATOM 260 CB GLN P 14 -3.610 10.393 -0.578 1.00 0.00 C ATOM 261 CG GLN P 14 -3.486 11.467 0.508 1.00 0.00 C ATOM 262 CD GLN P 14 -4.801 12.145 0.886 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.687 12.384 0.075 1.00 0.00 O ATOM 264 NE2 GLN P 14 -4.964 12.494 2.144 1.00 0.00 N ATOM 0 H GLN P 14 -3.535 9.036 1.523 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.621 9.677 -0.278 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.628 9.950 -0.745 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -3.906 10.873 -1.511 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.057 11.014 1.401 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.784 12.229 0.168 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.231 12.299 2.826 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.823 12.960 2.437 1.00 0.00 H new ATOM 273 N GLU P 15 -3.540 7.262 -1.191 1.00 0.00 N ATOM 274 CA GLU P 15 -3.331 6.156 -2.133 1.00 0.00 C ATOM 275 C GLU P 15 -4.396 5.059 -1.980 1.00 0.00 C ATOM 276 O GLU P 15 -4.780 4.424 -2.964 1.00 0.00 O ATOM 277 CB GLU P 15 -1.916 5.578 -1.971 1.00 0.00 C ATOM 278 CG GLU P 15 -0.791 6.629 -2.031 1.00 0.00 C ATOM 279 CD GLU P 15 -0.858 7.558 -3.263 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.187 7.093 -4.382 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.555 8.768 -3.125 1.00 0.00 O ATOM 0 H GLU P 15 -2.881 7.266 -0.413 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.432 6.557 -3.142 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.857 5.054 -1.017 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.747 4.837 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.830 7.238 -1.128 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.171 6.116 -2.029 1.00 0.00 H new ATOM 288 N LEU P 16 -4.932 4.885 -0.767 1.00 0.00 N ATOM 289 CA LEU P 16 -6.040 3.978 -0.468 1.00 0.00 C ATOM 290 C LEU P 16 -7.350 4.477 -1.098 1.00 0.00 C ATOM 291 O LEU P 16 -7.996 3.732 -1.835 1.00 0.00 O ATOM 292 CB LEU P 16 -6.144 3.833 1.057 1.00 0.00 C ATOM 293 CG LEU P 16 -5.003 2.989 1.657 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.800 3.307 3.134 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.313 1.498 1.523 1.00 0.00 C ATOM 0 H LEU P 16 -4.596 5.386 0.055 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.852 2.997 -0.905 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.135 4.823 1.513 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.100 3.374 1.309 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.095 3.234 1.106 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.989 2.696 3.530 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.549 4.362 3.248 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.717 3.091 3.682 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.497 0.917 1.952 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.238 1.270 2.052 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.425 1.243 0.469 1.00 0.00 H new ATOM 307 N GLU P 17 -7.710 5.751 -0.909 1.00 0.00 N ATOM 308 CA GLU P 17 -8.903 6.318 -1.560 1.00 0.00 C ATOM 309 C GLU P 17 -8.758 6.484 -3.081 1.00 0.00 C ATOM 310 O GLU P 17 -9.765 6.434 -3.788 1.00 0.00 O ATOM 311 CB GLU P 17 -9.389 7.603 -0.868 1.00 0.00 C ATOM 312 CG GLU P 17 -8.554 8.858 -1.150 1.00 0.00 C ATOM 313 CD GLU P 17 -9.179 10.093 -0.471 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.025 10.267 0.762 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.843 10.898 -1.171 1.00 0.00 O ATOM 0 H GLU P 17 -7.200 6.406 -0.317 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.688 5.573 -1.430 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.417 7.795 -1.176 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.405 7.432 0.208 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.537 8.713 -0.787 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.488 9.023 -2.225 1.00 0.00 H new ATOM 322 N ALA P 18 -7.532 6.614 -3.604 1.00 0.00 N ATOM 323 CA ALA P 18 -7.266 6.622 -5.043 1.00 0.00 C ATOM 324 C ALA P 18 -7.388 5.220 -5.667 1.00 0.00 C ATOM 325 O ALA P 18 -8.074 5.057 -6.678 1.00 0.00 O ATOM 326 CB ALA P 18 -5.888 7.240 -5.303 1.00 0.00 C ATOM 0 H ALA P 18 -6.693 6.717 -3.034 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.026 7.233 -5.529 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.689 7.247 -6.375 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.870 8.262 -4.924 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.124 6.652 -4.795 1.00 0.00 H new ATOM 332 N THR P 19 -6.793 4.183 -5.064 1.00 0.00 N ATOM 333 CA THR P 19 -6.876 2.814 -5.609 1.00 0.00 C ATOM 334 C THR P 19 -8.280 2.207 -5.467 1.00 0.00 C ATOM 335 O THR P 19 -8.695 1.416 -6.311 1.00 0.00 O ATOM 336 CB THR P 19 -5.773 1.907 -5.044 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.559 0.844 -5.951 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.091 1.296 -3.682 1.00 0.00 C ATOM 0 H THR P 19 -6.251 4.261 -4.203 1.00 0.00 H new ATOM 0 HA THR P 19 -6.696 2.889 -6.681 1.00 0.00 H new ATOM 0 HB THR P 19 -4.897 2.542 -4.912 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.735 -0.009 -5.502 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.258 0.671 -3.360 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.250 2.092 -2.954 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.993 0.688 -3.757 1.00 0.00 H new ATOM 346 N PHE P 20 -9.057 2.660 -4.476 1.00 0.00 N ATOM 347 CA PHE P 20 -10.485 2.362 -4.311 1.00 0.00 C ATOM 348 C PHE P 20 -11.321 2.796 -5.533 1.00 0.00 C ATOM 349 O PHE P 20 -12.345 2.177 -5.818 1.00 0.00 O ATOM 350 CB PHE P 20 -10.970 3.039 -3.016 1.00 0.00 C ATOM 351 CG PHE P 20 -12.460 2.955 -2.710 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.103 1.706 -2.598 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.205 4.133 -2.505 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.477 1.635 -2.299 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.581 4.064 -2.216 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.217 2.814 -2.110 1.00 0.00 C ATOM 0 H PHE P 20 -8.695 3.266 -3.740 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.620 1.283 -4.237 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.427 2.599 -2.180 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.691 4.092 -3.059 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.538 0.797 -2.743 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.718 5.095 -2.570 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.962 0.674 -2.215 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -15.149 4.972 -2.076 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.272 2.761 -1.884 1.00 0.00 H new ATOM 366 N GLN P 21 -10.873 3.801 -6.305 1.00 0.00 N ATOM 367 CA GLN P 21 -11.568 4.238 -7.524 1.00 0.00 C ATOM 368 C GLN P 21 -11.413 3.248 -8.691 1.00 0.00 C ATOM 369 O GLN P 21 -12.384 2.991 -9.407 1.00 0.00 O ATOM 370 CB GLN P 21 -11.086 5.628 -7.979 1.00 0.00 C ATOM 371 CG GLN P 21 -11.137 6.740 -6.924 1.00 0.00 C ATOM 372 CD GLN P 21 -12.455 6.798 -6.158 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.540 6.893 -6.719 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.410 6.732 -4.847 1.00 0.00 N ATOM 0 H GLN P 21 -10.024 4.329 -6.102 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.624 4.284 -7.256 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.058 5.536 -8.331 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.689 5.937 -8.833 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.321 6.594 -6.216 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.968 7.700 -7.412 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.511 6.653 -4.371 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.274 6.760 -4.305 1.00 0.00 H new ATOM 383 N ARG P 22 -10.211 2.674 -8.881 1.00 0.00 N ATOM 384 CA ARG P 22 -9.942 1.661 -9.927 1.00 0.00 C ATOM 385 C ARG P 22 -10.360 0.250 -9.507 1.00 0.00 C ATOM 386 O ARG P 22 -10.686 -0.571 -10.365 1.00 0.00 O ATOM 387 CB ARG P 22 -8.472 1.698 -10.401 1.00 0.00 C ATOM 388 CG ARG P 22 -7.446 1.307 -9.324 1.00 0.00 C ATOM 389 CD ARG P 22 -6.043 1.047 -9.884 1.00 0.00 C ATOM 390 NE ARG P 22 -5.160 0.575 -8.801 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.289 -0.417 -8.810 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.935 -1.085 -9.866 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.733 -0.792 -7.702 1.00 0.00 N ATOM 0 H ARG P 22 -9.394 2.898 -8.313 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.568 1.931 -10.777 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.361 1.026 -11.252 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.243 2.703 -10.756 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.390 2.102 -8.580 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.795 0.412 -8.809 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.090 0.303 -10.680 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.641 1.960 -10.324 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.232 1.087 -7.922 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.339 -0.855 -10.774 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.253 -1.840 -9.787 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.969 -0.321 -6.828 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.059 -1.558 -7.703 1.00 0.00 H new ATOM 407 N ASN P 23 -10.351 -0.029 -8.203 1.00 0.00 N ATOM 408 CA ASN P 23 -10.633 -1.335 -7.627 1.00 0.00 C ATOM 409 C ASN P 23 -11.475 -1.180 -6.355 1.00 0.00 C ATOM 410 O ASN P 23 -10.955 -0.843 -5.295 1.00 0.00 O ATOM 411 CB ASN P 23 -9.297 -2.051 -7.355 1.00 0.00 C ATOM 412 CG ASN P 23 -9.509 -3.536 -7.099 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.597 -3.998 -6.786 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.484 -4.338 -7.263 1.00 0.00 N ATOM 0 H ASN P 23 -10.139 0.677 -7.498 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.215 -1.942 -8.321 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.630 -1.918 -8.207 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.807 -1.597 -6.493 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.596 -5.343 -7.129 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.575 -3.957 -7.524 1.00 0.00 H new ATOM 421 N HIS P 24 -12.781 -1.436 -6.452 1.00 0.00 N ATOM 422 CA HIS P 24 -13.716 -1.269 -5.331 1.00 0.00 C ATOM 423 C HIS P 24 -13.668 -2.447 -4.338 1.00 0.00 C ATOM 424 O HIS P 24 -14.193 -2.334 -3.230 1.00 0.00 O ATOM 425 CB HIS P 24 -15.135 -1.040 -5.884 1.00 0.00 C ATOM 426 CG HIS P 24 -15.366 0.318 -6.519 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.377 1.213 -6.147 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.660 0.870 -7.552 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.242 2.284 -6.949 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.221 2.103 -7.803 1.00 0.00 N ATOM 0 H HIS P 24 -13.223 -1.766 -7.310 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.411 -0.394 -4.757 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.349 -1.811 -6.624 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.850 -1.171 -5.072 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.824 0.425 -8.071 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.866 3.165 -6.912 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.914 2.765 -8.515 1.00 0.00 H new ATOM 438 N TYR P 25 -13.048 -3.572 -4.721 1.00 0.00 N ATOM 439 CA TYR P 25 -12.983 -4.817 -3.941 1.00 0.00 C ATOM 440 C TYR P 25 -11.708 -5.639 -4.271 1.00 0.00 C ATOM 441 O TYR P 25 -11.794 -6.700 -4.897 1.00 0.00 O ATOM 442 CB TYR P 25 -14.301 -5.611 -4.114 1.00 0.00 C ATOM 443 CG TYR P 25 -14.887 -5.670 -5.520 1.00 0.00 C ATOM 444 CD1 TYR P 25 -15.797 -4.678 -5.938 1.00 0.00 C ATOM 445 CD2 TYR P 25 -14.546 -6.714 -6.405 1.00 0.00 C ATOM 446 CE1 TYR P 25 -16.332 -4.704 -7.240 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.081 -6.748 -7.707 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.974 -5.738 -8.131 1.00 0.00 C ATOM 449 OH TYR P 25 -16.497 -5.759 -9.388 1.00 0.00 O ATOM 0 H TYR P 25 -12.560 -3.643 -5.614 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.891 -4.575 -2.882 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -14.130 -6.632 -3.774 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -15.049 -5.176 -3.452 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -16.086 -3.893 -5.255 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -13.870 -7.492 -6.082 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -17.017 -3.932 -7.557 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -14.809 -7.546 -8.382 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.149 -6.535 -9.874 1.00 0.00 H new ATOM 459 N PRO P 26 -10.507 -5.169 -3.869 1.00 0.00 N ATOM 460 CA PRO P 26 -9.245 -5.869 -4.128 1.00 0.00 C ATOM 461 C PRO P 26 -9.118 -7.199 -3.356 1.00 0.00 C ATOM 462 O PRO P 26 -9.902 -7.519 -2.457 1.00 0.00 O ATOM 463 CB PRO P 26 -8.139 -4.859 -3.792 1.00 0.00 C ATOM 464 CG PRO P 26 -8.785 -3.936 -2.766 1.00 0.00 C ATOM 465 CD PRO P 26 -10.252 -3.904 -3.192 1.00 0.00 C ATOM 0 HA PRO P 26 -9.178 -6.187 -5.169 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.257 -5.353 -3.385 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.817 -4.310 -4.677 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.669 -4.319 -1.752 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.340 -2.941 -2.784 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.906 -3.786 -2.328 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.446 -3.061 -3.856 1.00 0.00 H new ATOM 473 N ASP P 27 -8.097 -7.977 -3.702 1.00 0.00 N ATOM 474 CA ASP P 27 -7.767 -9.303 -3.164 1.00 0.00 C ATOM 475 C ASP P 27 -6.308 -9.316 -2.704 1.00 0.00 C ATOM 476 O ASP P 27 -5.597 -8.358 -2.979 1.00 0.00 O ATOM 477 CB ASP P 27 -8.022 -10.363 -4.246 1.00 0.00 C ATOM 478 CG ASP P 27 -9.510 -10.730 -4.373 1.00 0.00 C ATOM 479 OD1 ASP P 27 -10.071 -11.300 -3.406 1.00 0.00 O ATOM 480 OD2 ASP P 27 -10.107 -10.504 -5.453 1.00 0.00 O ATOM 0 H ASP P 27 -7.429 -7.682 -4.414 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.396 -9.531 -2.304 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -7.659 -9.993 -5.205 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.449 -11.260 -4.013 1.00 0.00 H new ATOM 485 N MET P 28 -5.823 -10.359 -2.019 1.00 0.00 N ATOM 486 CA MET P 28 -4.473 -10.341 -1.417 1.00 0.00 C ATOM 487 C MET P 28 -3.364 -9.879 -2.384 1.00 0.00 C ATOM 488 O MET P 28 -2.487 -9.111 -1.993 1.00 0.00 O ATOM 489 CB MET P 28 -4.127 -11.707 -0.799 1.00 0.00 C ATOM 490 CG MET P 28 -4.071 -12.868 -1.806 1.00 0.00 C ATOM 491 SD MET P 28 -3.368 -14.406 -1.153 1.00 0.00 S ATOM 492 CE MET P 28 -1.608 -13.951 -1.175 1.00 0.00 C ATOM 0 H MET P 28 -6.339 -11.225 -1.865 1.00 0.00 H new ATOM 0 HA MET P 28 -4.511 -9.591 -0.627 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.162 -11.631 -0.298 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.866 -11.943 -0.033 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.081 -13.069 -2.164 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.484 -12.554 -2.669 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.056 -14.662 -1.790 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.496 -12.949 -1.589 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.215 -13.969 -0.159 1.00 0.00 H new ATOM 502 N SER P 29 -3.452 -10.251 -3.665 1.00 0.00 N ATOM 503 CA SER P 29 -2.467 -9.880 -4.691 1.00 0.00 C ATOM 504 C SER P 29 -2.528 -8.388 -5.057 1.00 0.00 C ATOM 505 O SER P 29 -1.490 -7.754 -5.247 1.00 0.00 O ATOM 506 CB SER P 29 -2.675 -10.724 -5.955 1.00 0.00 C ATOM 507 OG SER P 29 -2.637 -12.111 -5.644 1.00 0.00 O ATOM 0 H SER P 29 -4.216 -10.824 -4.024 1.00 0.00 H new ATOM 0 HA SER P 29 -1.482 -10.076 -4.267 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.633 -10.475 -6.412 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.902 -10.489 -6.687 1.00 0.00 H new ATOM 0 HG SER P 29 -2.773 -12.633 -6.462 1.00 0.00 H new ATOM 513 N THR P 30 -3.731 -7.804 -5.117 1.00 0.00 N ATOM 514 CA THR P 30 -3.951 -6.369 -5.381 1.00 0.00 C ATOM 515 C THR P 30 -3.803 -5.508 -4.128 1.00 0.00 C ATOM 516 O THR P 30 -3.278 -4.403 -4.208 1.00 0.00 O ATOM 517 CB THR P 30 -5.298 -6.089 -6.073 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.288 -7.036 -5.745 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.155 -6.119 -7.593 1.00 0.00 C ATOM 0 H THR P 30 -4.599 -8.323 -4.981 1.00 0.00 H new ATOM 0 HA THR P 30 -3.159 -6.083 -6.073 1.00 0.00 H new ATOM 0 HB THR P 30 -5.598 -5.103 -5.719 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.122 -6.811 -6.208 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.122 -5.918 -8.053 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.439 -5.359 -7.906 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.801 -7.101 -7.906 1.00 0.00 H new ATOM 527 N ARG P 31 -4.170 -6.012 -2.947 1.00 0.00 N ATOM 528 CA ARG P 31 -3.915 -5.375 -1.648 1.00 0.00 C ATOM 529 C ARG P 31 -2.418 -5.233 -1.371 1.00 0.00 C ATOM 530 O ARG P 31 -1.974 -4.163 -0.968 1.00 0.00 O ATOM 531 CB ARG P 31 -4.599 -6.184 -0.535 1.00 0.00 C ATOM 532 CG ARG P 31 -6.128 -6.087 -0.625 1.00 0.00 C ATOM 533 CD ARG P 31 -6.838 -6.923 0.445 1.00 0.00 C ATOM 534 NE ARG P 31 -8.293 -6.964 0.189 1.00 0.00 N ATOM 535 CZ ARG P 31 -9.173 -5.997 0.366 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.849 -4.858 0.902 1.00 0.00 N ATOM 537 NH2 ARG P 31 -10.400 -6.149 -0.032 1.00 0.00 N ATOM 0 H ARG P 31 -4.667 -6.899 -2.863 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.333 -4.369 -1.673 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.295 -7.229 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.267 -5.819 0.437 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.428 -5.044 -0.524 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.451 -6.417 -1.612 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.435 -7.936 0.450 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.648 -6.499 1.431 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.661 -7.846 -0.167 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -7.888 -4.690 1.201 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.555 -4.132 1.024 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.686 -7.018 -0.483 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -11.078 -5.399 0.106 1.00 0.00 H new ATOM 551 N GLU P 32 -1.620 -6.266 -1.646 1.00 0.00 N ATOM 552 CA GLU P 32 -0.158 -6.164 -1.581 1.00 0.00 C ATOM 553 C GLU P 32 0.387 -5.163 -2.608 1.00 0.00 C ATOM 554 O GLU P 32 1.240 -4.351 -2.264 1.00 0.00 O ATOM 555 CB GLU P 32 0.511 -7.534 -1.782 1.00 0.00 C ATOM 556 CG GLU P 32 0.405 -8.414 -0.532 1.00 0.00 C ATOM 557 CD GLU P 32 1.227 -9.709 -0.695 1.00 0.00 C ATOM 558 OE1 GLU P 32 0.691 -10.727 -1.195 1.00 0.00 O ATOM 559 OE2 GLU P 32 2.424 -9.719 -0.314 1.00 0.00 O ATOM 0 H GLU P 32 -1.962 -7.188 -1.917 1.00 0.00 H new ATOM 0 HA GLU P 32 0.086 -5.800 -0.583 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.046 -8.044 -2.625 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.561 -7.391 -2.036 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.760 -7.861 0.337 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.640 -8.663 -0.346 1.00 0.00 H new ATOM 566 N GLU P 33 -0.140 -5.153 -3.837 1.00 0.00 N ATOM 567 CA GLU P 33 0.308 -4.240 -4.908 1.00 0.00 C ATOM 568 C GLU P 33 0.275 -2.762 -4.486 1.00 0.00 C ATOM 569 O GLU P 33 1.181 -2.019 -4.858 1.00 0.00 O ATOM 570 CB GLU P 33 -0.538 -4.458 -6.182 1.00 0.00 C ATOM 571 CG GLU P 33 -0.171 -3.547 -7.365 1.00 0.00 C ATOM 572 CD GLU P 33 -1.169 -3.710 -8.526 1.00 0.00 C ATOM 573 OE1 GLU P 33 -0.989 -4.621 -9.370 1.00 0.00 O ATOM 574 OE2 GLU P 33 -2.132 -2.906 -8.609 1.00 0.00 O ATOM 0 H GLU P 33 -0.893 -5.779 -4.124 1.00 0.00 H new ATOM 0 HA GLU P 33 1.350 -4.481 -5.117 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.435 -5.497 -6.496 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.588 -4.303 -5.935 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.158 -2.508 -7.036 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.835 -3.784 -7.711 1.00 0.00 H new ATOM 581 N ILE P 34 -0.713 -2.330 -3.692 1.00 0.00 N ATOM 582 CA ILE P 34 -0.794 -0.945 -3.184 1.00 0.00 C ATOM 583 C ILE P 34 0.019 -0.759 -1.894 1.00 0.00 C ATOM 584 O ILE P 34 0.579 0.312 -1.662 1.00 0.00 O ATOM 585 CB ILE P 34 -2.262 -0.448 -3.075 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.986 -0.783 -1.754 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.109 -0.992 -4.238 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.827 0.307 -0.688 1.00 0.00 C ATOM 0 H ILE P 34 -1.480 -2.926 -3.381 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.323 -0.297 -3.923 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.171 0.638 -3.111 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.047 -0.933 -1.956 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.599 -1.724 -1.363 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.133 -0.632 -4.142 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.691 -0.649 -5.184 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.104 -2.082 -4.213 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.359 0.012 0.216 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.770 0.441 -0.460 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.239 1.244 -1.062 1.00 0.00 H new ATOM 600 N ALA P 35 0.131 -1.803 -1.065 1.00 0.00 N ATOM 601 CA ALA P 35 0.831 -1.771 0.220 1.00 0.00 C ATOM 602 C ALA P 35 2.365 -1.697 0.067 1.00 0.00 C ATOM 603 O ALA P 35 3.064 -1.131 0.912 1.00 0.00 O ATOM 604 CB ALA P 35 0.404 -3.012 1.011 1.00 0.00 C ATOM 0 H ALA P 35 -0.273 -2.715 -1.276 1.00 0.00 H new ATOM 0 HA ALA P 35 0.556 -0.862 0.755 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.909 -3.019 1.977 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.675 -2.992 1.166 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.674 -3.909 0.454 1.00 0.00 H new ATOM 610 N VAL P 36 2.874 -2.244 -1.042 1.00 0.00 N ATOM 611 CA VAL P 36 4.296 -2.451 -1.364 1.00 0.00 C ATOM 612 C VAL P 36 5.117 -1.159 -1.436 1.00 0.00 C ATOM 613 O VAL P 36 6.299 -1.169 -1.086 1.00 0.00 O ATOM 614 CB VAL P 36 4.352 -3.274 -2.677 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.528 -3.002 -3.618 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.348 -4.771 -2.346 1.00 0.00 C ATOM 0 H VAL P 36 2.266 -2.577 -1.790 1.00 0.00 H new ATOM 0 HA VAL P 36 4.771 -2.998 -0.549 1.00 0.00 H new ATOM 0 HB VAL P 36 3.465 -2.948 -3.221 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.447 -3.642 -4.496 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.512 -1.957 -3.928 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.464 -3.212 -3.101 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.387 -5.348 -3.270 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.216 -5.010 -1.732 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.438 -5.021 -1.801 1.00 0.00 H new ATOM 626 N TRP P 37 4.503 -0.042 -1.836 1.00 0.00 N ATOM 627 CA TRP P 37 5.146 1.275 -1.966 1.00 0.00 C ATOM 628 C TRP P 37 4.573 2.334 -1.011 1.00 0.00 C ATOM 629 O TRP P 37 4.947 3.507 -1.081 1.00 0.00 O ATOM 630 CB TRP P 37 5.125 1.718 -3.435 1.00 0.00 C ATOM 631 CG TRP P 37 3.810 1.564 -4.131 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.362 0.419 -4.686 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.745 2.541 -4.323 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.083 0.600 -5.153 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.644 1.892 -4.959 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.599 3.909 -4.014 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.444 2.558 -5.249 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.408 4.594 -4.321 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.330 3.922 -4.928 1.00 0.00 C ATOM 0 H TRP P 37 3.514 -0.025 -2.087 1.00 0.00 H new ATOM 0 HA TRP P 37 6.185 1.171 -1.654 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.424 2.765 -3.486 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.875 1.146 -3.981 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.924 -0.501 -4.753 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.525 -0.133 -5.591 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.411 4.438 -3.536 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.378 2.032 -5.711 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.320 5.645 -4.089 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.584 4.454 -5.147 1.00 0.00 H new ATOM 650 N THR P 38 3.691 1.926 -0.095 1.00 0.00 N ATOM 651 CA THR P 38 3.037 2.807 0.895 1.00 0.00 C ATOM 652 C THR P 38 3.415 2.481 2.341 1.00 0.00 C ATOM 653 O THR P 38 2.878 3.090 3.263 1.00 0.00 O ATOM 654 CB THR P 38 1.512 2.825 0.708 1.00 0.00 C ATOM 655 OG1 THR P 38 0.987 1.527 0.815 1.00 0.00 O ATOM 656 CG2 THR P 38 1.124 3.364 -0.670 1.00 0.00 C ATOM 0 H THR P 38 3.400 0.952 -0.013 1.00 0.00 H new ATOM 0 HA THR P 38 3.418 3.810 0.702 1.00 0.00 H new ATOM 0 HB THR P 38 1.108 3.472 1.487 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.863 1.149 -0.081 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.038 3.363 -0.769 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.497 4.382 -0.781 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.559 2.732 -1.444 1.00 0.00 H new ATOM 664 N ASN P 39 4.364 1.561 2.564 1.00 0.00 N ATOM 665 CA ASN P 39 4.786 1.073 3.888 1.00 0.00 C ATOM 666 C ASN P 39 3.634 0.452 4.716 1.00 0.00 C ATOM 667 O ASN P 39 3.512 0.678 5.923 1.00 0.00 O ATOM 668 CB ASN P 39 5.577 2.174 4.626 1.00 0.00 C ATOM 669 CG ASN P 39 6.422 1.653 5.783 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.717 0.472 5.913 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.877 2.532 6.648 1.00 0.00 N ATOM 0 H ASN P 39 4.878 1.120 1.802 1.00 0.00 H new ATOM 0 HA ASN P 39 5.463 0.232 3.739 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.227 2.681 3.913 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.877 2.919 5.006 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.471 2.228 7.420 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.636 3.518 6.548 1.00 0.00 H new ATOM 678 N LEU P 40 2.771 -0.317 4.046 1.00 0.00 N ATOM 679 CA LEU P 40 1.661 -1.081 4.631 1.00 0.00 C ATOM 680 C LEU P 40 1.851 -2.599 4.424 1.00 0.00 C ATOM 681 O LEU P 40 2.835 -3.055 3.837 1.00 0.00 O ATOM 682 CB LEU P 40 0.336 -0.576 4.009 1.00 0.00 C ATOM 683 CG LEU P 40 -0.043 0.883 4.314 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.333 1.238 3.576 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.275 1.095 5.809 1.00 0.00 C ATOM 0 H LEU P 40 2.828 -0.430 3.034 1.00 0.00 H new ATOM 0 HA LEU P 40 1.635 -0.923 5.709 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.398 -0.695 2.927 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.473 -1.220 4.355 1.00 0.00 H new ATOM 0 HG LEU P 40 0.781 1.518 3.987 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.603 2.272 3.791 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.183 1.118 2.503 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.135 0.578 3.906 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.541 2.136 5.992 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.085 0.449 6.147 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.636 0.852 6.357 1.00 0.00 H new ATOM 697 N THR P 41 0.882 -3.384 4.896 1.00 0.00 N ATOM 698 CA THR P 41 0.720 -4.822 4.607 1.00 0.00 C ATOM 699 C THR P 41 -0.730 -5.092 4.186 1.00 0.00 C ATOM 700 O THR P 41 -1.602 -4.251 4.416 1.00 0.00 O ATOM 701 CB THR P 41 1.167 -5.688 5.798 1.00 0.00 C ATOM 702 OG1 THR P 41 1.130 -7.051 5.434 1.00 0.00 O ATOM 703 CG2 THR P 41 0.302 -5.511 7.047 1.00 0.00 C ATOM 0 H THR P 41 0.155 -3.027 5.516 1.00 0.00 H new ATOM 0 HA THR P 41 1.370 -5.103 3.778 1.00 0.00 H new ATOM 0 HB THR P 41 2.177 -5.359 6.044 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.417 -7.600 6.193 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.678 -6.153 7.844 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.339 -4.471 7.371 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.728 -5.783 6.818 1.00 0.00 H new ATOM 711 N GLU P 42 -1.028 -6.241 3.574 1.00 0.00 N ATOM 712 CA GLU P 42 -2.352 -6.511 2.981 1.00 0.00 C ATOM 713 C GLU P 42 -3.502 -6.406 3.996 1.00 0.00 C ATOM 714 O GLU P 42 -4.595 -5.964 3.646 1.00 0.00 O ATOM 715 CB GLU P 42 -2.340 -7.853 2.228 1.00 0.00 C ATOM 716 CG GLU P 42 -2.709 -9.115 3.025 1.00 0.00 C ATOM 717 CD GLU P 42 -4.229 -9.383 3.043 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.810 -9.658 1.969 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.866 -9.352 4.122 1.00 0.00 O ATOM 0 H GLU P 42 -0.366 -7.010 3.473 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.551 -5.723 2.254 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.028 -7.773 1.386 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.343 -7.997 1.812 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.197 -9.975 2.593 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.350 -9.011 4.049 1.00 0.00 H new ATOM 726 N ALA P 43 -3.228 -6.724 5.265 1.00 0.00 N ATOM 727 CA ALA P 43 -4.179 -6.633 6.371 1.00 0.00 C ATOM 728 C ALA P 43 -4.579 -5.182 6.702 1.00 0.00 C ATOM 729 O ALA P 43 -5.748 -4.919 6.974 1.00 0.00 O ATOM 730 CB ALA P 43 -3.577 -7.347 7.588 1.00 0.00 C ATOM 0 H ALA P 43 -2.311 -7.061 5.557 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.106 -7.123 6.074 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.273 -7.290 8.425 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.391 -8.392 7.341 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.638 -6.867 7.864 1.00 0.00 H new ATOM 736 N ARG P 44 -3.653 -4.215 6.608 1.00 0.00 N ATOM 737 CA ARG P 44 -3.952 -2.772 6.729 1.00 0.00 C ATOM 738 C ARG P 44 -4.902 -2.328 5.619 1.00 0.00 C ATOM 739 O ARG P 44 -5.896 -1.657 5.887 1.00 0.00 O ATOM 740 CB ARG P 44 -2.657 -1.939 6.662 1.00 0.00 C ATOM 741 CG ARG P 44 -1.678 -2.144 7.827 1.00 0.00 C ATOM 742 CD ARG P 44 -2.109 -1.374 9.080 1.00 0.00 C ATOM 743 NE ARG P 44 -1.192 -1.647 10.204 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.676 -0.786 11.065 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.956 0.486 11.065 1.00 0.00 N ATOM 746 NH2 ARG P 44 0.160 -1.202 11.972 1.00 0.00 N ATOM 0 H ARG P 44 -2.665 -4.410 6.444 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.429 -2.608 7.695 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.141 -2.175 5.731 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -2.926 -0.884 6.618 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.609 -3.207 8.060 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.682 -1.818 7.526 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.124 -0.305 8.868 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.124 -1.658 9.356 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.922 -2.622 10.333 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -1.605 0.865 10.375 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -0.527 1.103 11.755 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.415 -2.189 12.017 1.00 0.00 H new ATOM 0 HH22 ARG P 44 0.560 -0.541 12.638 1.00 0.00 H new ATOM 760 N VAL P 45 -4.646 -2.765 4.384 1.00 0.00 N ATOM 761 CA VAL P 45 -5.513 -2.478 3.226 1.00 0.00 C ATOM 762 C VAL P 45 -6.886 -3.137 3.403 1.00 0.00 C ATOM 763 O VAL P 45 -7.915 -2.510 3.164 1.00 0.00 O ATOM 764 CB VAL P 45 -4.842 -2.920 1.907 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.599 -2.388 0.686 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.395 -2.424 1.816 1.00 0.00 C ATOM 0 H VAL P 45 -3.830 -3.331 4.152 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.663 -1.400 3.171 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.860 -4.010 1.910 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.099 -2.718 -0.224 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.621 -2.768 0.697 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.617 -1.299 0.715 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.956 -2.754 0.875 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.380 -1.335 1.861 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.818 -2.829 2.647 1.00 0.00 H new ATOM 776 N ARG P 46 -6.930 -4.382 3.893 1.00 0.00 N ATOM 777 CA ARG P 46 -8.162 -5.115 4.229 1.00 0.00 C ATOM 778 C ARG P 46 -8.997 -4.388 5.284 1.00 0.00 C ATOM 779 O ARG P 46 -10.189 -4.185 5.068 1.00 0.00 O ATOM 780 CB ARG P 46 -7.773 -6.546 4.633 1.00 0.00 C ATOM 781 CG ARG P 46 -8.971 -7.499 4.717 1.00 0.00 C ATOM 782 CD ARG P 46 -8.502 -8.934 5.006 1.00 0.00 C ATOM 783 NE ARG P 46 -7.729 -9.507 3.883 1.00 0.00 N ATOM 784 CZ ARG P 46 -8.198 -10.178 2.848 1.00 0.00 C ATOM 785 NH1 ARG P 46 -9.463 -10.464 2.712 1.00 0.00 N ATOM 786 NH2 ARG P 46 -7.393 -10.574 1.910 1.00 0.00 N ATOM 0 H ARG P 46 -6.086 -4.925 4.073 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.816 -5.166 3.358 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.056 -6.938 3.912 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.270 -6.519 5.600 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.651 -7.168 5.502 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.528 -7.474 3.781 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -7.888 -8.939 5.907 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.369 -9.564 5.207 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.719 -9.368 3.912 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -10.132 -10.167 3.422 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -9.783 -10.985 1.896 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -6.396 -10.367 1.972 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -7.757 -11.093 1.111 1.00 0.00 H new ATOM 800 N VAL P 47 -8.376 -3.908 6.361 1.00 0.00 N ATOM 801 CA VAL P 47 -9.028 -3.084 7.397 1.00 0.00 C ATOM 802 C VAL P 47 -9.554 -1.768 6.824 1.00 0.00 C ATOM 803 O VAL P 47 -10.698 -1.402 7.102 1.00 0.00 O ATOM 804 CB VAL P 47 -8.064 -2.832 8.575 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.582 -1.779 9.564 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.859 -4.131 9.361 1.00 0.00 C ATOM 0 H VAL P 47 -7.388 -4.080 6.548 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.889 -3.639 7.770 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.136 -2.468 8.134 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.858 -1.648 10.369 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.723 -0.831 9.045 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.533 -2.109 9.982 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.178 -3.950 10.192 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.818 -4.478 9.747 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.436 -4.891 8.704 1.00 0.00 H new ATOM 816 N TRP P 48 -8.768 -1.069 5.999 1.00 0.00 N ATOM 817 CA TRP P 48 -9.186 0.210 5.420 1.00 0.00 C ATOM 818 C TRP P 48 -10.405 0.054 4.510 1.00 0.00 C ATOM 819 O TRP P 48 -11.400 0.752 4.696 1.00 0.00 O ATOM 820 CB TRP P 48 -8.036 0.861 4.651 1.00 0.00 C ATOM 821 CG TRP P 48 -8.309 2.290 4.294 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.963 3.360 5.044 1.00 0.00 C ATOM 823 CD2 TRP P 48 -9.015 2.830 3.133 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.373 4.519 4.416 1.00 0.00 N ATOM 825 CE2 TRP P 48 -9.022 4.254 3.232 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.640 2.268 2.000 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.603 5.075 2.255 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.247 3.078 1.024 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.242 4.477 1.155 1.00 0.00 C ATOM 0 H TRP P 48 -7.835 -1.370 5.717 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.470 0.858 6.249 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.128 0.809 5.252 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.848 0.294 3.740 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.445 3.315 5.990 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.214 5.457 4.784 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.652 1.195 1.880 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.560 6.150 2.346 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.721 2.622 0.167 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.728 5.092 0.412 1.00 0.00 H new ATOM 840 N PHE P 49 -10.378 -0.904 3.577 1.00 0.00 N ATOM 841 CA PHE P 49 -11.500 -1.152 2.665 1.00 0.00 C ATOM 842 C PHE P 49 -12.731 -1.704 3.407 1.00 0.00 C ATOM 843 O PHE P 49 -13.860 -1.359 3.049 1.00 0.00 O ATOM 844 CB PHE P 49 -11.049 -2.083 1.529 1.00 0.00 C ATOM 845 CG PHE P 49 -10.334 -1.401 0.367 1.00 0.00 C ATOM 846 CD1 PHE P 49 -9.012 -0.924 0.492 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.996 -1.253 -0.869 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.362 -0.307 -0.594 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.341 -0.651 -1.953 1.00 0.00 C ATOM 850 CZ PHE P 49 -9.034 -0.167 -1.816 1.00 0.00 C ATOM 0 H PHE P 49 -9.583 -1.526 3.433 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.809 -0.202 2.230 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.387 -2.842 1.946 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.924 -2.603 1.140 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.492 -1.034 1.432 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -12.011 -1.604 -0.981 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.351 0.057 -0.486 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.849 -0.560 -2.902 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.545 0.313 -2.650 1.00 0.00 H new ATOM 860 N LYS P 50 -12.538 -2.482 4.485 1.00 0.00 N ATOM 861 CA LYS P 50 -13.629 -2.988 5.344 1.00 0.00 C ATOM 862 C LYS P 50 -14.331 -1.859 6.103 1.00 0.00 C ATOM 863 O LYS P 50 -15.555 -1.892 6.241 1.00 0.00 O ATOM 864 CB LYS P 50 -13.092 -4.087 6.279 1.00 0.00 C ATOM 865 CG LYS P 50 -14.206 -4.749 7.110 1.00 0.00 C ATOM 866 CD LYS P 50 -13.730 -5.988 7.886 1.00 0.00 C ATOM 867 CE LYS P 50 -12.681 -5.648 8.954 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.316 -6.844 9.759 1.00 0.00 N ATOM 0 H LYS P 50 -11.612 -2.782 4.790 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.394 -3.434 4.709 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.584 -4.848 5.686 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.349 -3.657 6.950 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.607 -4.020 7.814 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.023 -5.035 6.448 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.587 -6.465 8.362 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.310 -6.711 7.187 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -11.789 -5.245 8.474 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.069 -4.870 9.612 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -11.606 -6.580 10.471 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.163 -7.213 10.236 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -11.924 -7.577 9.134 1.00 0.00 H new ATOM 882 N ASN P 51 -13.594 -0.833 6.531 1.00 0.00 N ATOM 883 CA ASN P 51 -14.188 0.405 7.051 1.00 0.00 C ATOM 884 C ASN P 51 -14.820 1.250 5.927 1.00 0.00 C ATOM 885 O ASN P 51 -15.936 1.747 6.083 1.00 0.00 O ATOM 886 CB ASN P 51 -13.128 1.196 7.840 1.00 0.00 C ATOM 887 CG ASN P 51 -12.910 0.641 9.236 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.531 1.065 10.200 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.039 -0.327 9.393 1.00 0.00 N ATOM 0 H ASN P 51 -12.574 -0.834 6.528 1.00 0.00 H new ATOM 0 HA ASN P 51 -15.000 0.145 7.730 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.185 1.178 7.294 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.436 2.239 7.911 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.880 -0.725 10.319 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.520 -0.682 8.590 1.00 0.00 H new