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 Set 1.1: P 23 ASN : amide:sc= 0.0196 K(o=0.89,f=-3.7!) USER MOD Set 1.2: P 30 THR OG1 : rot -170:sc= 0.868 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.287 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 0.894 K(o=0.89,f=-4.7!) USER MOD Single : P 14 GLN : amide:sc= 0.836 K(o=0.84,f=-0.035) USER MOD Single : P 19 THR OG1 : rot -42:sc= 0.386 USER MOD Single : P 21 GLN : amide:sc= 0.927 K(o=0.93,f=-0.024) USER MOD Single : P 24 HIS : no HD1:sc= -0.0587 X(o=-0.059,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=-0.0399) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.934 USER MOD Single : P 39 ASN : amide:sc= -0.0111 K(o=-0.011,f=-0.91) 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 -2.585 4.447 10.077 1.00 0.00 N ATOM 159 CA PHE P 8 -2.265 5.091 8.800 1.00 0.00 C ATOM 160 C PHE P 8 -1.721 6.515 8.994 1.00 0.00 C ATOM 161 O PHE P 8 -1.870 7.111 10.066 1.00 0.00 O ATOM 162 CB PHE P 8 -3.519 5.143 7.913 1.00 0.00 C ATOM 163 CG PHE P 8 -4.180 3.800 7.685 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.709 2.950 6.671 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.232 3.381 8.523 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.282 1.677 6.501 1.00 0.00 C ATOM 167 CE2 PHE P 8 -5.787 2.100 8.371 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.304 1.246 7.366 1.00 0.00 C ATOM 0 HA PHE P 8 -1.488 4.496 8.320 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.243 5.818 8.368 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.249 5.570 6.947 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -2.908 3.273 6.023 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.612 4.046 9.284 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -3.938 1.031 5.707 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.582 1.773 9.024 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.719 0.255 7.257 1.00 0.00 H new ATOM 178 N THR P 9 -1.140 7.082 7.934 1.00 0.00 N ATOM 179 CA THR P 9 -0.744 8.500 7.839 1.00 0.00 C ATOM 180 C THR P 9 -1.674 9.278 6.913 1.00 0.00 C ATOM 181 O THR P 9 -2.308 8.706 6.021 1.00 0.00 O ATOM 182 CB THR P 9 0.706 8.688 7.349 1.00 0.00 C ATOM 183 OG1 THR P 9 0.794 8.542 5.947 1.00 0.00 O ATOM 184 CG2 THR P 9 1.682 7.706 7.986 1.00 0.00 C ATOM 0 H THR P 9 -0.923 6.555 7.088 1.00 0.00 H new ATOM 0 HA THR P 9 -0.818 8.889 8.855 1.00 0.00 H new ATOM 0 HB THR P 9 0.982 9.699 7.648 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.723 8.668 5.663 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.685 7.889 7.601 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.679 7.840 9.068 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.381 6.686 7.745 1.00 0.00 H new ATOM 192 N SER P 10 -1.685 10.606 7.041 1.00 0.00 N ATOM 193 CA SER P 10 -2.439 11.508 6.156 1.00 0.00 C ATOM 194 C SER P 10 -2.029 11.431 4.676 1.00 0.00 C ATOM 195 O SER P 10 -2.757 11.954 3.833 1.00 0.00 O ATOM 196 CB SER P 10 -2.327 12.955 6.644 1.00 0.00 C ATOM 197 OG SER P 10 -2.587 13.047 8.040 1.00 0.00 O ATOM 0 H SER P 10 -1.166 11.095 7.770 1.00 0.00 H new ATOM 0 HA SER P 10 -3.473 11.166 6.207 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.329 13.338 6.431 1.00 0.00 H new ATOM 0 HB3 SER P 10 -3.032 13.582 6.098 1.00 0.00 H new ATOM 0 HG SER P 10 -2.507 13.981 8.327 1.00 0.00 H new ATOM 203 N GLN P 11 -0.910 10.770 4.342 1.00 0.00 N ATOM 204 CA GLN P 11 -0.469 10.490 2.970 1.00 0.00 C ATOM 205 C GLN P 11 -0.891 9.088 2.488 1.00 0.00 C ATOM 206 O GLN P 11 -1.368 8.949 1.362 1.00 0.00 O ATOM 207 CB GLN P 11 1.053 10.698 2.894 1.00 0.00 C ATOM 208 CG GLN P 11 1.583 10.651 1.453 1.00 0.00 C ATOM 209 CD GLN P 11 3.084 10.929 1.392 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.912 10.027 1.338 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.502 12.179 1.411 1.00 0.00 N ATOM 0 H GLN P 11 -0.267 10.404 5.044 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.963 11.184 2.290 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.308 11.659 3.340 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.551 9.930 3.486 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.377 9.672 1.022 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.052 11.385 0.846 1.00 0.00 H new ATOM 0 HE21 GLN P 11 2.827 12.942 1.456 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.501 12.383 1.381 1.00 0.00 H new ATOM 220 N GLN P 12 -0.789 8.052 3.333 1.00 0.00 N ATOM 221 CA GLN P 12 -1.186 6.673 2.985 1.00 0.00 C ATOM 222 C GLN P 12 -2.676 6.583 2.636 1.00 0.00 C ATOM 223 O GLN P 12 -3.062 5.937 1.660 1.00 0.00 O ATOM 224 CB GLN P 12 -0.903 5.736 4.167 1.00 0.00 C ATOM 225 CG GLN P 12 0.595 5.517 4.388 1.00 0.00 C ATOM 226 CD GLN P 12 0.882 4.686 5.635 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.176 4.730 6.629 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.930 3.899 5.629 1.00 0.00 N ATOM 0 H GLN P 12 -0.428 8.144 4.282 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.604 6.376 2.112 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.344 6.153 5.072 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.386 4.775 3.990 1.00 0.00 H new ATOM 0 HG2 GLN P 12 1.019 5.018 3.517 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.092 6.483 4.476 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.528 3.853 4.804 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.147 3.333 6.449 1.00 0.00 H new ATOM 237 N LEU P 13 -3.504 7.298 3.403 1.00 0.00 N ATOM 238 CA LEU P 13 -4.954 7.398 3.208 1.00 0.00 C ATOM 239 C LEU P 13 -5.342 7.929 1.816 1.00 0.00 C ATOM 240 O LEU P 13 -6.379 7.541 1.276 1.00 0.00 O ATOM 241 CB LEU P 13 -5.512 8.321 4.301 1.00 0.00 C ATOM 242 CG LEU P 13 -5.362 7.765 5.734 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.607 8.876 6.749 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.317 6.610 5.998 1.00 0.00 C ATOM 0 H LEU P 13 -3.174 7.840 4.201 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.380 6.397 3.276 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -5.005 9.284 4.242 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.568 8.504 4.103 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.345 7.386 5.836 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.500 8.477 7.758 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.882 9.675 6.596 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.615 9.271 6.620 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.178 6.249 7.017 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.344 6.951 5.871 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.113 5.802 5.296 1.00 0.00 H new ATOM 256 N GLN P 14 -4.497 8.773 1.216 1.00 0.00 N ATOM 257 CA GLN P 14 -4.718 9.319 -0.129 1.00 0.00 C ATOM 258 C GLN P 14 -4.523 8.248 -1.208 1.00 0.00 C ATOM 259 O GLN P 14 -5.319 8.160 -2.141 1.00 0.00 O ATOM 260 CB GLN P 14 -3.790 10.515 -0.414 1.00 0.00 C ATOM 261 CG GLN P 14 -3.717 11.561 0.706 1.00 0.00 C ATOM 262 CD GLN P 14 -5.067 12.134 1.135 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.993 12.318 0.355 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.217 12.451 2.402 1.00 0.00 N ATOM 0 H GLN P 14 -3.634 9.099 1.652 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.751 9.664 -0.161 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.785 10.138 -0.605 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.125 11.006 -1.328 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.237 11.110 1.574 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -3.078 12.381 0.378 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.451 12.301 3.059 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -6.099 12.846 2.728 1.00 0.00 H new ATOM 273 N GLU P 15 -3.501 7.396 -1.069 1.00 0.00 N ATOM 274 CA GLU P 15 -3.240 6.298 -2.009 1.00 0.00 C ATOM 275 C GLU P 15 -4.286 5.185 -1.893 1.00 0.00 C ATOM 276 O GLU P 15 -4.674 4.589 -2.899 1.00 0.00 O ATOM 277 CB GLU P 15 -1.826 5.731 -1.806 1.00 0.00 C ATOM 278 CG GLU P 15 -0.707 6.784 -1.860 1.00 0.00 C ATOM 279 CD GLU P 15 -0.758 7.703 -3.101 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.053 7.225 -4.223 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.479 8.919 -2.963 1.00 0.00 O ATOM 0 H GLU P 15 -2.831 7.448 -0.302 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.311 6.711 -3.015 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.786 5.224 -0.842 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.637 4.977 -2.570 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.761 7.401 -0.963 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.256 6.275 -1.839 1.00 0.00 H new ATOM 288 N LEU P 16 -4.802 4.957 -0.681 1.00 0.00 N ATOM 289 CA LEU P 16 -5.909 4.043 -0.416 1.00 0.00 C ATOM 290 C LEU P 16 -7.209 4.522 -1.080 1.00 0.00 C ATOM 291 O LEU P 16 -7.810 3.771 -1.849 1.00 0.00 O ATOM 292 CB LEU P 16 -6.057 3.888 1.104 1.00 0.00 C ATOM 293 CG LEU P 16 -4.945 3.022 1.721 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.781 3.332 3.203 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.268 1.537 1.560 1.00 0.00 C ATOM 0 H LEU P 16 -4.451 5.415 0.160 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.694 3.068 -0.854 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.045 4.874 1.569 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.026 3.442 1.327 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.017 3.252 1.197 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.990 2.709 3.620 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.519 4.383 3.328 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.717 3.127 3.723 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.470 0.941 2.003 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.209 1.313 2.062 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.356 1.296 0.500 1.00 0.00 H new ATOM 307 N GLU P 17 -7.622 5.780 -0.879 1.00 0.00 N ATOM 308 CA GLU P 17 -8.844 6.281 -1.531 1.00 0.00 C ATOM 309 C GLU P 17 -8.703 6.551 -3.037 1.00 0.00 C ATOM 310 O GLU P 17 -9.708 6.536 -3.750 1.00 0.00 O ATOM 311 CB GLU P 17 -9.487 7.439 -0.757 1.00 0.00 C ATOM 312 CG GLU P 17 -8.911 8.845 -0.965 1.00 0.00 C ATOM 313 CD GLU P 17 -9.791 9.917 -0.279 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.571 9.585 0.652 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.731 11.100 -0.690 1.00 0.00 O ATOM 0 H GLU P 17 -7.143 6.457 -0.285 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.550 5.452 -1.485 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.545 7.469 -1.017 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.426 7.206 0.306 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.899 8.889 -0.563 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.840 9.058 -2.032 1.00 0.00 H new ATOM 322 N ALA P 18 -7.478 6.718 -3.545 1.00 0.00 N ATOM 323 CA ALA P 18 -7.195 6.761 -4.980 1.00 0.00 C ATOM 324 C ALA P 18 -7.258 5.362 -5.621 1.00 0.00 C ATOM 325 O ALA P 18 -7.930 5.185 -6.639 1.00 0.00 O ATOM 326 CB ALA P 18 -5.837 7.432 -5.211 1.00 0.00 C ATOM 0 H ALA P 18 -6.647 6.828 -2.964 1.00 0.00 H new ATOM 0 HA ALA P 18 -7.968 7.353 -5.470 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.624 7.465 -6.280 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.860 8.447 -4.814 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.059 6.862 -4.704 1.00 0.00 H new ATOM 332 N THR P 19 -6.630 4.340 -5.024 1.00 0.00 N ATOM 333 CA THR P 19 -6.664 2.977 -5.589 1.00 0.00 C ATOM 334 C THR P 19 -8.043 2.313 -5.452 1.00 0.00 C ATOM 335 O THR P 19 -8.411 1.479 -6.276 1.00 0.00 O ATOM 336 CB THR P 19 -5.520 2.096 -5.070 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.302 1.049 -5.999 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.783 1.483 -3.697 1.00 0.00 C ATOM 0 H THR P 19 -6.097 4.425 -4.159 1.00 0.00 H new ATOM 0 HA THR P 19 -6.494 3.086 -6.660 1.00 0.00 H new ATOM 0 HB THR P 19 -4.649 2.742 -4.962 1.00 0.00 H new ATOM 0 HG1 THR P 19 -6.164 0.702 -6.309 1.00 0.00 H new ATOM 0 HG21 THR P 19 -4.929 0.875 -3.400 1.00 0.00 H new ATOM 0 HG22 THR P 19 -5.934 2.278 -2.966 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.675 0.858 -3.742 1.00 0.00 H new ATOM 346 N PHE P 20 -8.857 2.757 -4.490 1.00 0.00 N ATOM 347 CA PHE P 20 -10.274 2.406 -4.343 1.00 0.00 C ATOM 348 C PHE P 20 -11.112 2.789 -5.581 1.00 0.00 C ATOM 349 O PHE P 20 -12.135 2.160 -5.845 1.00 0.00 O ATOM 350 CB PHE P 20 -10.784 3.081 -3.055 1.00 0.00 C ATOM 351 CG PHE P 20 -12.261 2.963 -2.702 1.00 0.00 C ATOM 352 CD1 PHE P 20 -12.950 1.740 -2.826 1.00 0.00 C ATOM 353 CD2 PHE P 20 -12.939 4.085 -2.181 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.302 1.643 -2.448 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.291 3.989 -1.802 1.00 0.00 C ATOM 356 CZ PHE P 20 -14.973 2.767 -1.936 1.00 0.00 C ATOM 0 H PHE P 20 -8.535 3.396 -3.763 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.381 1.324 -4.265 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.212 2.676 -2.221 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.544 4.142 -3.121 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.437 0.872 -3.213 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.417 5.024 -2.072 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.825 0.704 -2.551 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.804 4.854 -1.408 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.011 2.692 -1.646 1.00 0.00 H new ATOM 366 N GLN P 21 -10.664 3.762 -6.389 1.00 0.00 N ATOM 367 CA GLN P 21 -11.350 4.154 -7.627 1.00 0.00 C ATOM 368 C GLN P 21 -11.099 3.175 -8.791 1.00 0.00 C ATOM 369 O GLN P 21 -12.023 2.884 -9.555 1.00 0.00 O ATOM 370 CB GLN P 21 -10.943 5.578 -8.043 1.00 0.00 C ATOM 371 CG GLN P 21 -11.074 6.655 -6.954 1.00 0.00 C ATOM 372 CD GLN P 21 -12.396 6.605 -6.194 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.482 6.611 -6.760 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.352 6.545 -4.881 1.00 0.00 N ATOM 0 H GLN P 21 -9.817 4.298 -6.202 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.418 4.126 -7.409 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -9.908 5.555 -8.383 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.552 5.875 -8.897 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.254 6.543 -6.245 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.967 7.638 -7.413 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.452 6.539 -4.401 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.218 6.504 -4.343 1.00 0.00 H new ATOM 383 N ARG P 22 -9.870 2.646 -8.918 1.00 0.00 N ATOM 384 CA ARG P 22 -9.483 1.641 -9.936 1.00 0.00 C ATOM 385 C ARG P 22 -9.834 0.207 -9.526 1.00 0.00 C ATOM 386 O ARG P 22 -10.033 -0.643 -10.394 1.00 0.00 O ATOM 387 CB ARG P 22 -7.990 1.768 -10.312 1.00 0.00 C ATOM 388 CG ARG P 22 -7.031 1.624 -9.117 1.00 0.00 C ATOM 389 CD ARG P 22 -5.544 1.665 -9.486 1.00 0.00 C ATOM 390 NE ARG P 22 -5.071 0.389 -10.065 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.356 -0.550 -9.462 1.00 0.00 C ATOM 392 NH1 ARG P 22 -4.042 -0.542 -8.199 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.907 -1.573 -10.124 1.00 0.00 N ATOM 0 H ARG P 22 -9.098 2.908 -8.305 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.077 1.860 -10.823 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -7.747 1.008 -11.054 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -7.825 2.737 -10.783 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.237 2.422 -8.404 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.241 0.682 -8.611 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.372 2.471 -10.200 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -4.958 1.896 -8.597 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.323 0.212 -11.037 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.351 0.225 -7.602 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.487 -1.303 -7.807 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -4.103 -1.661 -11.121 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.358 -2.288 -9.647 1.00 0.00 H new ATOM 407 N ASN P 23 -9.923 -0.057 -8.221 1.00 0.00 N ATOM 408 CA ASN P 23 -10.207 -1.370 -7.653 1.00 0.00 C ATOM 409 C ASN P 23 -11.146 -1.238 -6.446 1.00 0.00 C ATOM 410 O ASN P 23 -10.734 -0.794 -5.379 1.00 0.00 O ATOM 411 CB ASN P 23 -8.867 -2.031 -7.276 1.00 0.00 C ATOM 412 CG ASN P 23 -9.030 -3.495 -6.901 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.119 -4.000 -6.668 1.00 0.00 O ATOM 414 ND2 ASN P 23 -7.945 -4.230 -6.862 1.00 0.00 N ATOM 0 H ASN P 23 -9.795 0.663 -7.510 1.00 0.00 H new ATOM 0 HA ASN P 23 -10.719 -2.001 -8.379 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.175 -1.948 -8.114 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.421 -1.492 -6.440 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.009 -5.223 -6.637 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.037 -3.809 -7.056 1.00 0.00 H new ATOM 421 N HIS P 24 -12.408 -1.645 -6.605 1.00 0.00 N ATOM 422 CA HIS P 24 -13.432 -1.556 -5.551 1.00 0.00 C ATOM 423 C HIS P 24 -13.452 -2.790 -4.625 1.00 0.00 C ATOM 424 O HIS P 24 -14.195 -2.805 -3.640 1.00 0.00 O ATOM 425 CB HIS P 24 -14.803 -1.299 -6.203 1.00 0.00 C ATOM 426 CG HIS P 24 -14.993 0.087 -6.791 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.015 0.975 -6.436 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.244 0.663 -7.780 1.00 0.00 C ATOM 429 CE1 HIS P 24 -15.846 2.066 -7.204 1.00 0.00 C ATOM 430 NE2 HIS P 24 -14.791 1.904 -8.019 1.00 0.00 N ATOM 0 H HIS P 24 -12.755 -2.050 -7.475 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.181 -0.719 -4.900 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -14.955 -2.035 -6.993 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.579 -1.468 -5.457 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.389 0.229 -8.277 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.470 2.947 -7.170 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.452 2.584 -8.699 1.00 0.00 H new ATOM 438 N TYR P 25 -12.681 -3.838 -4.935 1.00 0.00 N ATOM 439 CA TYR P 25 -12.692 -5.136 -4.239 1.00 0.00 C ATOM 440 C TYR P 25 -11.328 -5.866 -4.350 1.00 0.00 C ATOM 441 O TYR P 25 -11.237 -6.928 -4.973 1.00 0.00 O ATOM 442 CB TYR P 25 -13.889 -5.982 -4.743 1.00 0.00 C ATOM 443 CG TYR P 25 -14.134 -6.000 -6.248 1.00 0.00 C ATOM 444 CD1 TYR P 25 -14.979 -5.032 -6.830 1.00 0.00 C ATOM 445 CD2 TYR P 25 -13.548 -6.987 -7.066 1.00 0.00 C ATOM 446 CE1 TYR P 25 -15.203 -5.021 -8.221 1.00 0.00 C ATOM 447 CE2 TYR P 25 -13.771 -6.984 -8.458 1.00 0.00 C ATOM 448 CZ TYR P 25 -14.595 -5.997 -9.040 1.00 0.00 C ATOM 449 OH TYR P 25 -14.804 -6.000 -10.386 1.00 0.00 O ATOM 0 H TYR P 25 -12.009 -3.808 -5.702 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.833 -4.970 -3.171 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.742 -7.010 -4.411 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.793 -5.615 -4.256 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.458 -4.293 -6.204 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -12.925 -7.750 -6.624 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -15.839 -4.267 -8.660 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -13.311 -7.738 -9.080 1.00 0.00 H new ATOM 0 HH TYR P 25 -14.307 -6.741 -10.792 1.00 0.00 H new ATOM 459 N PRO P 26 -10.240 -5.321 -3.765 1.00 0.00 N ATOM 460 CA PRO P 26 -8.911 -5.920 -3.869 1.00 0.00 C ATOM 461 C PRO P 26 -8.809 -7.262 -3.126 1.00 0.00 C ATOM 462 O PRO P 26 -9.525 -7.533 -2.156 1.00 0.00 O ATOM 463 CB PRO P 26 -7.941 -4.862 -3.337 1.00 0.00 C ATOM 464 CG PRO P 26 -8.787 -4.128 -2.303 1.00 0.00 C ATOM 465 CD PRO P 26 -10.175 -4.114 -2.950 1.00 0.00 C ATOM 0 HA PRO P 26 -8.672 -6.181 -4.900 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.055 -5.312 -2.890 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.596 -4.194 -4.127 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.793 -4.646 -1.344 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.416 -3.120 -2.119 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.960 -4.109 -2.194 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.314 -3.221 -3.560 1.00 0.00 H new ATOM 473 N ASP P 27 -7.873 -8.091 -3.580 1.00 0.00 N ATOM 474 CA ASP P 27 -7.595 -9.464 -3.125 1.00 0.00 C ATOM 475 C ASP P 27 -6.172 -9.556 -2.558 1.00 0.00 C ATOM 476 O ASP P 27 -5.431 -8.583 -2.628 1.00 0.00 O ATOM 477 CB ASP P 27 -7.798 -10.428 -4.308 1.00 0.00 C ATOM 478 CG ASP P 27 -7.839 -11.920 -3.925 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.024 -12.247 -2.728 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.677 -12.772 -4.830 1.00 0.00 O ATOM 0 H ASP P 27 -7.240 -7.808 -4.328 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.281 -9.742 -2.325 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.729 -10.171 -4.812 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -6.993 -10.274 -5.027 1.00 0.00 H new ATOM 485 N MET P 28 -5.738 -10.705 -2.037 1.00 0.00 N ATOM 486 CA MET P 28 -4.381 -10.881 -1.481 1.00 0.00 C ATOM 487 C MET P 28 -3.257 -10.355 -2.398 1.00 0.00 C ATOM 488 O MET P 28 -2.266 -9.821 -1.905 1.00 0.00 O ATOM 489 CB MET P 28 -4.132 -12.357 -1.127 1.00 0.00 C ATOM 490 CG MET P 28 -4.161 -13.308 -2.335 1.00 0.00 C ATOM 491 SD MET P 28 -3.537 -14.979 -2.007 1.00 0.00 S ATOM 492 CE MET P 28 -1.755 -14.622 -2.016 1.00 0.00 C ATOM 0 H MET P 28 -6.313 -11.546 -1.985 1.00 0.00 H new ATOM 0 HA MET P 28 -4.346 -10.272 -0.578 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.163 -12.443 -0.635 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.885 -12.679 -0.407 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.187 -13.383 -2.695 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.572 -12.868 -3.140 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.265 -15.233 -2.774 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.596 -13.567 -2.242 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.333 -14.851 -1.037 1.00 0.00 H new ATOM 502 N SER P 29 -3.428 -10.434 -3.722 1.00 0.00 N ATOM 503 CA SER P 29 -2.427 -9.971 -4.695 1.00 0.00 C ATOM 504 C SER P 29 -2.470 -8.451 -4.897 1.00 0.00 C ATOM 505 O SER P 29 -1.427 -7.798 -4.945 1.00 0.00 O ATOM 506 CB SER P 29 -2.617 -10.681 -6.041 1.00 0.00 C ATOM 507 OG SER P 29 -2.559 -12.092 -5.875 1.00 0.00 O ATOM 0 H SER P 29 -4.267 -10.822 -4.153 1.00 0.00 H new ATOM 0 HA SER P 29 -1.448 -10.222 -4.286 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.577 -10.400 -6.474 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.845 -10.360 -6.740 1.00 0.00 H new ATOM 0 HG SER P 29 -2.684 -12.529 -6.743 1.00 0.00 H new ATOM 513 N THR P 30 -3.670 -7.864 -4.983 1.00 0.00 N ATOM 514 CA THR P 30 -3.868 -6.419 -5.199 1.00 0.00 C ATOM 515 C THR P 30 -3.760 -5.600 -3.913 1.00 0.00 C ATOM 516 O THR P 30 -3.217 -4.502 -3.942 1.00 0.00 O ATOM 517 CB THR P 30 -5.182 -6.109 -5.931 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.189 -7.057 -5.661 1.00 0.00 O ATOM 519 CG2 THR P 30 -4.979 -6.105 -7.445 1.00 0.00 C ATOM 0 H THR P 30 -4.544 -8.383 -4.904 1.00 0.00 H new ATOM 0 HA THR P 30 -3.045 -6.113 -5.845 1.00 0.00 H new ATOM 0 HB THR P 30 -5.490 -5.128 -5.568 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.947 -6.910 -6.264 1.00 0.00 H new ATOM 0 HG21 THR P 30 -5.925 -5.883 -7.938 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.244 -5.346 -7.712 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.623 -7.084 -7.767 1.00 0.00 H new ATOM 527 N ARG P 31 -4.178 -6.132 -2.761 1.00 0.00 N ATOM 528 CA ARG P 31 -3.921 -5.536 -1.440 1.00 0.00 C ATOM 529 C ARG P 31 -2.420 -5.357 -1.197 1.00 0.00 C ATOM 530 O ARG P 31 -1.995 -4.285 -0.776 1.00 0.00 O ATOM 531 CB ARG P 31 -4.519 -6.430 -0.337 1.00 0.00 C ATOM 532 CG ARG P 31 -6.055 -6.477 -0.325 1.00 0.00 C ATOM 533 CD ARG P 31 -6.570 -7.529 0.668 1.00 0.00 C ATOM 534 NE ARG P 31 -7.920 -7.997 0.298 1.00 0.00 N ATOM 535 CZ ARG P 31 -8.419 -9.206 0.467 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.794 -10.143 1.122 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.574 -9.495 -0.052 1.00 0.00 N ATOM 0 H ARG P 31 -4.712 -7.000 -2.715 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.393 -4.554 -1.414 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.137 -7.443 -0.460 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.170 -6.073 0.632 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.449 -5.497 -0.058 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.422 -6.706 -1.325 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.883 -8.375 0.694 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.592 -7.105 1.672 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.535 -7.309 -0.137 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.878 -9.956 1.530 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.221 -11.064 1.227 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.085 -8.790 -0.584 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -9.970 -10.427 0.072 1.00 0.00 H new ATOM 551 N GLU P 32 -1.603 -6.366 -1.515 1.00 0.00 N ATOM 552 CA GLU P 32 -0.143 -6.234 -1.468 1.00 0.00 C ATOM 553 C GLU P 32 0.379 -5.227 -2.503 1.00 0.00 C ATOM 554 O GLU P 32 1.218 -4.399 -2.162 1.00 0.00 O ATOM 555 CB GLU P 32 0.555 -7.589 -1.665 1.00 0.00 C ATOM 556 CG GLU P 32 0.447 -8.497 -0.436 1.00 0.00 C ATOM 557 CD GLU P 32 1.409 -9.699 -0.554 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.178 -10.608 -1.390 1.00 0.00 O ATOM 559 OE2 GLU P 32 2.431 -9.732 0.177 1.00 0.00 O ATOM 0 H GLU P 32 -1.929 -7.287 -1.809 1.00 0.00 H new ATOM 0 HA GLU P 32 0.097 -5.858 -0.474 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.118 -8.096 -2.525 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.607 -7.420 -1.895 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.679 -7.927 0.464 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.577 -8.855 -0.332 1.00 0.00 H new ATOM 566 N GLU P 33 -0.141 -5.237 -3.736 1.00 0.00 N ATOM 567 CA GLU P 33 0.283 -4.321 -4.814 1.00 0.00 C ATOM 568 C GLU P 33 0.265 -2.845 -4.386 1.00 0.00 C ATOM 569 O GLU P 33 1.201 -2.117 -4.715 1.00 0.00 O ATOM 570 CB GLU P 33 -0.614 -4.513 -6.056 1.00 0.00 C ATOM 571 CG GLU P 33 -0.272 -3.614 -7.255 1.00 0.00 C ATOM 572 CD GLU P 33 -1.384 -3.670 -8.318 1.00 0.00 C ATOM 573 OE1 GLU P 33 -2.355 -2.877 -8.224 1.00 0.00 O ATOM 574 OE2 GLU P 33 -1.290 -4.487 -9.266 1.00 0.00 O ATOM 0 H GLU P 33 -0.875 -5.885 -4.021 1.00 0.00 H new ATOM 0 HA GLU P 33 1.316 -4.574 -5.054 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.550 -5.554 -6.373 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.649 -4.330 -5.769 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.137 -2.586 -6.917 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.673 -3.931 -7.695 1.00 0.00 H new ATOM 581 N ILE P 34 -0.750 -2.400 -3.636 1.00 0.00 N ATOM 582 CA ILE P 34 -0.833 -1.009 -3.151 1.00 0.00 C ATOM 583 C ILE P 34 0.008 -0.805 -1.881 1.00 0.00 C ATOM 584 O ILE P 34 0.588 0.262 -1.683 1.00 0.00 O ATOM 585 CB ILE P 34 -2.300 -0.511 -3.027 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.972 -0.754 -1.658 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.190 -1.133 -4.121 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.746 0.384 -0.652 1.00 0.00 C ATOM 0 H ILE P 34 -1.534 -2.986 -3.348 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.386 -0.366 -3.909 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.216 0.569 -3.146 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.043 -0.888 -1.807 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.590 -1.683 -1.235 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.211 -0.768 -4.011 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.808 -0.853 -5.103 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.181 -2.219 -4.024 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.246 0.145 0.286 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.678 0.505 -0.473 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.153 1.312 -1.054 1.00 0.00 H new ATOM 600 N ALA P 35 0.124 -1.832 -1.032 1.00 0.00 N ATOM 601 CA ALA P 35 0.841 -1.774 0.243 1.00 0.00 C ATOM 602 C ALA P 35 2.371 -1.693 0.066 1.00 0.00 C ATOM 603 O ALA P 35 3.079 -1.117 0.897 1.00 0.00 O ATOM 604 CB ALA P 35 0.438 -3.005 1.062 1.00 0.00 C ATOM 0 H ALA P 35 -0.288 -2.746 -1.218 1.00 0.00 H new ATOM 0 HA ALA P 35 0.564 -0.859 0.766 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.957 -2.990 2.020 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.639 -2.992 1.232 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.708 -3.909 0.517 1.00 0.00 H new ATOM 610 N VAL P 36 2.868 -2.250 -1.043 1.00 0.00 N ATOM 611 CA VAL P 36 4.286 -2.454 -1.377 1.00 0.00 C ATOM 612 C VAL P 36 5.099 -1.159 -1.474 1.00 0.00 C ATOM 613 O VAL P 36 6.283 -1.157 -1.131 1.00 0.00 O ATOM 614 CB VAL P 36 4.334 -3.294 -2.679 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.486 -3.011 -3.647 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.360 -4.785 -2.325 1.00 0.00 C ATOM 0 H VAL P 36 2.253 -2.593 -1.781 1.00 0.00 H new ATOM 0 HA VAL P 36 4.772 -2.988 -0.560 1.00 0.00 H new ATOM 0 HB VAL P 36 3.433 -2.994 -3.214 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.401 -3.665 -4.515 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.442 -1.971 -3.971 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.436 -3.195 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.394 -5.376 -3.240 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.242 -5.000 -1.721 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.463 -5.041 -1.761 1.00 0.00 H new ATOM 626 N TRP P 37 4.476 -0.054 -1.893 1.00 0.00 N ATOM 627 CA TRP P 37 5.114 1.264 -2.049 1.00 0.00 C ATOM 628 C TRP P 37 4.549 2.334 -1.102 1.00 0.00 C ATOM 629 O TRP P 37 4.940 3.501 -1.174 1.00 0.00 O ATOM 630 CB TRP P 37 5.067 1.687 -3.523 1.00 0.00 C ATOM 631 CG TRP P 37 3.734 1.535 -4.178 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.268 0.390 -4.717 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.657 2.507 -4.312 1.00 0.00 C ATOM 634 NE1 TRP P 37 1.964 0.565 -5.119 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.525 1.853 -4.886 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.524 3.870 -3.983 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.304 2.514 -5.090 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.310 4.548 -4.203 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.199 3.873 -4.742 1.00 0.00 C ATOM 0 H TRP P 37 3.487 -0.047 -2.141 1.00 0.00 H new ATOM 0 HA TRP P 37 6.158 1.167 -1.750 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.375 2.730 -3.597 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.798 1.099 -4.078 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.833 -0.525 -4.818 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.391 -0.168 -5.538 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.363 4.401 -3.557 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.542 1.988 -5.508 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.231 5.596 -3.956 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.733 4.398 -4.888 1.00 0.00 H new ATOM 650 N THR P 38 3.658 1.939 -0.188 1.00 0.00 N ATOM 651 CA THR P 38 3.014 2.828 0.799 1.00 0.00 C ATOM 652 C THR P 38 3.412 2.514 2.242 1.00 0.00 C ATOM 653 O THR P 38 2.923 3.167 3.160 1.00 0.00 O ATOM 654 CB THR P 38 1.486 2.836 0.636 1.00 0.00 C ATOM 655 OG1 THR P 38 0.969 1.537 0.773 1.00 0.00 O ATOM 656 CG2 THR P 38 1.081 3.348 -0.745 1.00 0.00 C ATOM 0 H THR P 38 3.353 0.969 -0.107 1.00 0.00 H new ATOM 0 HA THR P 38 3.386 3.831 0.588 1.00 0.00 H new ATOM 0 HB THR P 38 1.087 3.493 1.409 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.853 1.136 -0.114 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.006 3.342 -0.831 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.450 4.365 -0.879 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.509 2.703 -1.512 1.00 0.00 H new ATOM 664 N ASN P 39 4.327 1.561 2.461 1.00 0.00 N ATOM 665 CA ASN P 39 4.764 1.079 3.781 1.00 0.00 C ATOM 666 C ASN P 39 3.609 0.532 4.656 1.00 0.00 C ATOM 667 O ASN P 39 3.497 0.834 5.848 1.00 0.00 O ATOM 668 CB ASN P 39 5.636 2.151 4.466 1.00 0.00 C ATOM 669 CG ASN P 39 6.488 1.615 5.610 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.666 0.419 5.806 1.00 0.00 O ATOM 671 ND2 ASN P 39 7.083 2.492 6.387 1.00 0.00 N ATOM 0 H ASN P 39 4.803 1.085 1.695 1.00 0.00 H new ATOM 0 HA ASN P 39 5.391 0.200 3.634 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.290 2.604 3.721 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.990 2.942 4.847 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.687 2.175 7.145 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.941 3.490 6.232 1.00 0.00 H new ATOM 678 N LEU P 40 2.733 -0.261 4.035 1.00 0.00 N ATOM 679 CA LEU P 40 1.623 -0.992 4.663 1.00 0.00 C ATOM 680 C LEU P 40 1.800 -2.518 4.509 1.00 0.00 C ATOM 681 O LEU P 40 2.791 -2.997 3.951 1.00 0.00 O ATOM 682 CB LEU P 40 0.298 -0.501 4.034 1.00 0.00 C ATOM 683 CG LEU P 40 -0.063 0.970 4.303 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.352 1.320 3.560 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.291 1.219 5.792 1.00 0.00 C ATOM 0 H LEU P 40 2.779 -0.421 3.029 1.00 0.00 H new ATOM 0 HA LEU P 40 1.608 -0.793 5.735 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.351 -0.652 2.956 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.513 -1.129 4.404 1.00 0.00 H new ATOM 0 HG LEU P 40 0.767 1.588 3.959 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.610 2.362 3.749 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.207 1.171 2.490 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.160 0.677 3.910 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.544 2.267 5.951 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.109 0.590 6.145 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.617 0.977 6.345 1.00 0.00 H new ATOM 697 N THR P 41 0.818 -3.289 4.986 1.00 0.00 N ATOM 698 CA THR P 41 0.674 -4.734 4.724 1.00 0.00 C ATOM 699 C THR P 41 -0.757 -5.036 4.269 1.00 0.00 C ATOM 700 O THR P 41 -1.657 -4.223 4.483 1.00 0.00 O ATOM 701 CB THR P 41 1.105 -5.573 5.940 1.00 0.00 C ATOM 702 OG1 THR P 41 1.083 -6.942 5.604 1.00 0.00 O ATOM 703 CG2 THR P 41 0.215 -5.379 7.167 1.00 0.00 C ATOM 0 H THR P 41 0.078 -2.920 5.583 1.00 0.00 H new ATOM 0 HA THR P 41 1.346 -5.020 3.915 1.00 0.00 H new ATOM 0 HB THR P 41 2.108 -5.232 6.198 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.359 -7.474 6.379 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.580 -6.002 7.984 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.237 -4.332 7.471 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.808 -5.664 6.923 1.00 0.00 H new ATOM 711 N GLU P 42 -1.004 -6.191 3.647 1.00 0.00 N ATOM 712 CA GLU P 42 -2.313 -6.523 3.055 1.00 0.00 C ATOM 713 C GLU P 42 -3.477 -6.474 4.058 1.00 0.00 C ATOM 714 O GLU P 42 -4.594 -6.118 3.684 1.00 0.00 O ATOM 715 CB GLU P 42 -2.258 -7.886 2.345 1.00 0.00 C ATOM 716 CG GLU P 42 -2.007 -9.087 3.270 1.00 0.00 C ATOM 717 CD GLU P 42 -2.070 -10.416 2.492 1.00 0.00 C ATOM 718 OE1 GLU P 42 -3.187 -10.834 2.103 1.00 0.00 O ATOM 719 OE2 GLU P 42 -1.011 -11.062 2.298 1.00 0.00 O ATOM 0 H GLU P 42 -0.306 -6.926 3.537 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.519 -5.744 2.321 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.199 -8.043 1.817 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.471 -7.855 1.591 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.030 -8.986 3.743 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.749 -9.095 4.068 1.00 0.00 H new ATOM 726 N ALA P 43 -3.214 -6.758 5.339 1.00 0.00 N ATOM 727 CA ALA P 43 -4.202 -6.681 6.413 1.00 0.00 C ATOM 728 C ALA P 43 -4.662 -5.236 6.681 1.00 0.00 C ATOM 729 O ALA P 43 -5.860 -4.999 6.832 1.00 0.00 O ATOM 730 CB ALA P 43 -3.612 -7.337 7.668 1.00 0.00 C ATOM 0 H ALA P 43 -2.292 -7.052 5.660 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.099 -7.220 6.110 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.338 -7.288 8.480 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.375 -8.380 7.456 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.704 -6.810 7.961 1.00 0.00 H new ATOM 736 N ARG P 44 -3.746 -4.254 6.654 1.00 0.00 N ATOM 737 CA ARG P 44 -4.076 -2.816 6.750 1.00 0.00 C ATOM 738 C ARG P 44 -5.003 -2.408 5.609 1.00 0.00 C ATOM 739 O ARG P 44 -6.030 -1.784 5.850 1.00 0.00 O ATOM 740 CB ARG P 44 -2.804 -1.946 6.706 1.00 0.00 C ATOM 741 CG ARG P 44 -1.841 -2.118 7.889 1.00 0.00 C ATOM 742 CD ARG P 44 -2.345 -1.406 9.149 1.00 0.00 C ATOM 743 NE ARG P 44 -1.456 -1.684 10.296 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.420 -0.977 10.708 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.135 0.206 10.241 1.00 0.00 N ATOM 746 NH2 ARG P 44 0.368 -1.455 11.627 1.00 0.00 N ATOM 0 H ARG P 44 -2.746 -4.434 6.564 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.576 -2.656 7.705 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.264 -2.170 5.786 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.103 -0.899 6.654 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.712 -3.180 8.100 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.861 -1.725 7.618 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.393 -0.332 8.971 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.358 -1.736 9.379 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.668 -2.524 10.835 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -0.725 0.627 9.523 1.00 0.00 H new ATOM 0 HH12 ARG P 44 0.678 0.711 10.593 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.185 -2.375 12.028 1.00 0.00 H new ATOM 0 HH22 ARG P 44 1.169 -0.910 11.946 1.00 0.00 H new ATOM 760 N VAL P 45 -4.681 -2.822 4.381 1.00 0.00 N ATOM 761 CA VAL P 45 -5.505 -2.533 3.195 1.00 0.00 C ATOM 762 C VAL P 45 -6.886 -3.187 3.315 1.00 0.00 C ATOM 763 O VAL P 45 -7.897 -2.517 3.115 1.00 0.00 O ATOM 764 CB VAL P 45 -4.792 -2.955 1.896 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.543 -2.444 0.663 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.365 -2.396 1.848 1.00 0.00 C ATOM 0 H VAL P 45 -3.843 -3.367 4.176 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.651 -1.454 3.146 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.767 -4.045 1.888 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.017 -2.757 -0.239 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.552 -2.855 0.655 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.595 -1.356 0.694 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.883 -2.708 0.921 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.399 -1.307 1.891 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.797 -2.775 2.698 1.00 0.00 H new ATOM 776 N ARG P 46 -6.957 -4.460 3.729 1.00 0.00 N ATOM 777 CA ARG P 46 -8.223 -5.187 3.938 1.00 0.00 C ATOM 778 C ARG P 46 -9.120 -4.498 4.971 1.00 0.00 C ATOM 779 O ARG P 46 -10.303 -4.279 4.713 1.00 0.00 O ATOM 780 CB ARG P 46 -7.913 -6.639 4.344 1.00 0.00 C ATOM 781 CG ARG P 46 -9.087 -7.574 4.030 1.00 0.00 C ATOM 782 CD ARG P 46 -8.742 -9.017 4.414 1.00 0.00 C ATOM 783 NE ARG P 46 -9.739 -9.958 3.871 1.00 0.00 N ATOM 784 CZ ARG P 46 -10.039 -11.160 4.334 1.00 0.00 C ATOM 785 NH1 ARG P 46 -9.421 -11.686 5.355 1.00 0.00 N ATOM 786 NH2 ARG P 46 -10.972 -11.872 3.769 1.00 0.00 N ATOM 0 H ARG P 46 -6.130 -5.022 3.931 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.781 -5.186 3.001 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.022 -6.983 3.818 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.689 -6.680 5.410 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.974 -7.249 4.574 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.327 -7.522 2.968 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -7.752 -9.272 4.036 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -8.702 -9.109 5.499 1.00 0.00 H new ATOM 0 HE ARG P 46 -10.254 -9.648 3.047 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -8.679 -11.167 5.824 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -9.680 -12.616 5.684 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -11.477 -11.503 2.963 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -11.197 -12.798 4.132 1.00 0.00 H new ATOM 800 N VAL P 47 -8.548 -4.101 6.108 1.00 0.00 N ATOM 801 CA VAL P 47 -9.230 -3.359 7.184 1.00 0.00 C ATOM 802 C VAL P 47 -9.710 -1.992 6.698 1.00 0.00 C ATOM 803 O VAL P 47 -10.853 -1.614 6.966 1.00 0.00 O ATOM 804 CB VAL P 47 -8.292 -3.214 8.400 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.802 -2.230 9.459 1.00 0.00 C ATOM 806 CG2 VAL P 47 -8.122 -4.575 9.084 1.00 0.00 C ATOM 0 H VAL P 47 -7.568 -4.290 6.318 1.00 0.00 H new ATOM 0 HA VAL P 47 -10.111 -3.924 7.486 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.352 -2.829 8.005 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -8.090 -2.181 10.283 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.911 -1.241 9.014 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.768 -2.567 9.834 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.459 -4.470 9.943 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -9.094 -4.938 9.418 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.692 -5.286 8.378 1.00 0.00 H new ATOM 816 N TRP P 48 -8.878 -1.263 5.950 1.00 0.00 N ATOM 817 CA TRP P 48 -9.231 0.055 5.430 1.00 0.00 C ATOM 818 C TRP P 48 -10.396 -0.017 4.444 1.00 0.00 C ATOM 819 O TRP P 48 -11.384 0.689 4.621 1.00 0.00 O ATOM 820 CB TRP P 48 -8.014 0.710 4.780 1.00 0.00 C ATOM 821 CG TRP P 48 -8.233 2.153 4.461 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.910 3.188 5.269 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.861 2.745 3.282 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.270 4.373 4.663 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.852 4.162 3.433 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.427 2.230 2.097 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.362 5.025 2.455 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -9.972 3.081 1.120 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.948 4.473 1.303 1.00 0.00 C ATOM 0 H TRP P 48 -7.942 -1.572 5.689 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.556 0.668 6.271 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.157 0.616 5.447 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.765 0.174 3.864 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.443 3.100 6.239 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.123 5.294 5.076 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.442 1.162 1.937 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.306 6.096 2.584 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.411 2.663 0.226 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.381 5.122 0.556 1.00 0.00 H new ATOM 840 N PHE P 49 -10.337 -0.915 3.456 1.00 0.00 N ATOM 841 CA PHE P 49 -11.406 -1.111 2.469 1.00 0.00 C ATOM 842 C PHE P 49 -12.713 -1.604 3.111 1.00 0.00 C ATOM 843 O PHE P 49 -13.796 -1.201 2.682 1.00 0.00 O ATOM 844 CB PHE P 49 -10.918 -2.071 1.370 1.00 0.00 C ATOM 845 CG PHE P 49 -10.188 -1.384 0.228 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.878 -0.888 0.386 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.838 -1.219 -1.009 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.227 -0.230 -0.673 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.181 -0.577 -2.068 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.882 -0.075 -1.903 1.00 0.00 C ATOM 0 H PHE P 49 -9.538 -1.533 3.317 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.638 -0.145 2.021 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.256 -2.812 1.817 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.775 -2.611 0.967 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.369 -1.015 1.330 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.844 -1.587 -1.143 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.227 0.154 -0.539 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.680 -0.468 -3.020 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.388 0.429 -2.720 1.00 0.00 H new ATOM 860 N LYS P 50 -12.630 -2.405 4.185 1.00 0.00 N ATOM 861 CA LYS P 50 -13.801 -2.853 4.963 1.00 0.00 C ATOM 862 C LYS P 50 -14.487 -1.675 5.658 1.00 0.00 C ATOM 863 O LYS P 50 -15.696 -1.486 5.517 1.00 0.00 O ATOM 864 CB LYS P 50 -13.372 -3.936 5.962 1.00 0.00 C ATOM 865 CG LYS P 50 -14.590 -4.638 6.581 1.00 0.00 C ATOM 866 CD LYS P 50 -14.214 -5.524 7.774 1.00 0.00 C ATOM 867 CE LYS P 50 -13.141 -6.563 7.424 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.875 -7.477 8.568 1.00 0.00 N ATOM 0 H LYS P 50 -11.744 -2.763 4.542 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.536 -3.285 4.284 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.744 -4.670 5.458 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.768 -3.487 6.751 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -15.313 -3.888 6.903 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.080 -5.247 5.821 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -13.854 -4.896 8.589 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -15.105 -6.036 8.136 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -13.463 -7.144 6.560 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -12.219 -6.055 7.141 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.145 -8.167 8.299 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -12.544 -6.924 9.384 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -13.750 -7.979 8.822 1.00 0.00 H new ATOM 882 N ASN P 51 -13.703 -0.839 6.343 1.00 0.00 N ATOM 883 CA ASN P 51 -14.202 0.388 6.970 1.00 0.00 C ATOM 884 C ASN P 51 -14.712 1.392 5.922 1.00 0.00 C ATOM 885 O ASN P 51 -15.750 2.019 6.128 1.00 0.00 O ATOM 886 CB ASN P 51 -13.105 1.003 7.858 1.00 0.00 C ATOM 887 CG ASN P 51 -13.004 0.317 9.207 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.647 0.704 10.173 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.216 -0.725 9.318 1.00 0.00 N ATOM 0 H ASN P 51 -12.704 -0.993 6.479 1.00 0.00 H new ATOM 0 HA ASN P 51 -15.055 0.134 7.599 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.145 0.935 7.346 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.313 2.063 8.006 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -12.139 -1.213 10.210 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.680 -1.047 8.512 1.00 0.00 H new