USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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: A 13 GLN : amide:sc= -2.01 K(o=-1.4,f=-2.8!) USER MOD Set 1.2: A 41 SER OG : rot -77:sc= 0.567 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -1.63 K(o=-1.6,f=-3) USER MOD Single : A 18 HIS : no HD1:sc= -0.21 X(o=-0.21,f=-0.043) USER MOD Single : A 21 GLN : amide:sc= -1.07 X(o=-1.1,f=-0.72) USER MOD Single : A 22 TYR OH : rot 37:sc= 1.27 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0431 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.966 K(o=-0.97,f=-0.12) USER MOD Single : A 40 LYS NZ :NH3+ -162:sc= 1.29 (180deg=0.992) USER MOD Single : A 44 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00937) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot -148:sc= -3.37! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -1.663 -1.847 -3.752 1.00 0.00 N ATOM 161 CA GLN A 11 -0.805 -1.016 -2.902 1.00 0.00 C ATOM 162 C GLN A 11 -1.564 -0.235 -1.822 1.00 0.00 C ATOM 163 O GLN A 11 -2.659 0.269 -2.030 1.00 0.00 O ATOM 164 CB GLN A 11 0.016 -0.076 -3.759 1.00 0.00 C ATOM 165 CG GLN A 11 1.120 -0.764 -4.553 1.00 0.00 C ATOM 166 CD GLN A 11 1.830 0.188 -5.505 1.00 0.00 C ATOM 167 OE1 GLN A 11 1.399 0.365 -6.651 1.00 0.00 O ATOM 168 NE2 GLN A 11 2.902 0.793 -5.038 1.00 0.00 N ATOM 0 HA GLN A 11 -0.150 -1.702 -2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.648 0.440 -4.452 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.463 0.685 -3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.847 -1.193 -3.863 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.694 -1.591 -5.121 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.215 0.612 -4.084 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.419 1.443 -5.630 1.00 0.00 H new ATOM 177 N PHE A 12 -0.983 -0.144 -0.650 1.00 0.00 N ATOM 178 CA PHE A 12 -1.602 0.603 0.424 1.00 0.00 C ATOM 179 C PHE A 12 -0.698 1.738 0.907 1.00 0.00 C ATOM 180 O PHE A 12 0.533 1.673 0.827 1.00 0.00 O ATOM 181 CB PHE A 12 -1.974 -0.319 1.572 1.00 0.00 C ATOM 182 CG PHE A 12 -3.293 -1.015 1.365 1.00 0.00 C ATOM 183 CD1 PHE A 12 -3.382 -2.114 0.533 1.00 0.00 C ATOM 184 CD2 PHE A 12 -4.430 -0.563 2.009 1.00 0.00 C ATOM 185 CE1 PHE A 12 -4.589 -2.754 0.352 1.00 0.00 C ATOM 186 CE2 PHE A 12 -5.643 -1.194 1.826 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.718 -2.294 0.998 1.00 0.00 C ATOM 0 H PHE A 12 -0.089 -0.574 -0.414 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.515 1.053 0.035 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.191 -1.067 1.698 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.015 0.258 2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.501 -2.474 0.022 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.368 0.294 2.663 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.651 -3.616 -0.296 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.527 -0.829 2.327 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.663 -2.797 0.855 1.00 0.00 H new ATOM 197 N GLN A 13 -1.336 2.769 1.411 1.00 0.00 N ATOM 198 CA GLN A 13 -0.656 3.936 1.930 1.00 0.00 C ATOM 199 C GLN A 13 -1.303 4.351 3.228 1.00 0.00 C ATOM 200 O GLN A 13 -2.508 4.102 3.423 1.00 0.00 O ATOM 201 CB GLN A 13 -0.718 5.079 0.908 1.00 0.00 C ATOM 202 CG GLN A 13 -2.150 5.407 0.476 1.00 0.00 C ATOM 203 CD GLN A 13 -2.212 6.439 -0.620 1.00 0.00 C ATOM 204 OE1 GLN A 13 -1.359 7.323 -0.714 1.00 0.00 O ATOM 205 NE2 GLN A 13 -3.221 6.333 -1.467 1.00 0.00 N ATOM 0 H GLN A 13 -2.353 2.823 1.473 1.00 0.00 H new ATOM 0 HA GLN A 13 0.392 3.698 2.113 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.259 5.970 1.337 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.131 4.809 0.030 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.639 4.494 0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.711 5.767 1.339 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.906 5.586 -1.353 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.315 6.998 -2.234 1.00 0.00 H new ATOM 214 N VAL A 14 -0.565 4.968 4.124 1.00 0.00 N ATOM 215 CA VAL A 14 -1.112 5.368 5.408 1.00 0.00 C ATOM 216 C VAL A 14 -1.621 6.796 5.323 1.00 0.00 C ATOM 217 O VAL A 14 -0.881 7.687 4.915 1.00 0.00 O ATOM 218 CB VAL A 14 -0.061 5.277 6.529 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.698 5.524 7.889 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.677 3.967 6.495 1.00 0.00 C ATOM 0 H VAL A 14 0.418 5.205 3.990 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.928 4.686 5.647 1.00 0.00 H new ATOM 0 HB VAL A 14 0.676 6.061 6.357 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.064 5.455 8.666 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.145 6.518 7.906 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.470 4.776 8.070 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.410 3.941 7.301 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.030 3.147 6.621 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.187 3.862 5.538 1.00 0.00 H new ATOM 230 N VAL A 15 -2.876 7.012 5.661 1.00 0.00 N ATOM 231 CA VAL A 15 -3.435 8.347 5.647 1.00 0.00 C ATOM 232 C VAL A 15 -3.827 8.749 7.062 1.00 0.00 C ATOM 233 O VAL A 15 -4.240 7.910 7.858 1.00 0.00 O ATOM 234 CB VAL A 15 -4.655 8.483 4.708 1.00 0.00 C ATOM 235 CG1 VAL A 15 -4.246 8.180 3.267 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.778 7.567 5.149 1.00 0.00 C ATOM 0 H VAL A 15 -3.527 6.281 5.948 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.664 9.013 5.260 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.019 9.509 4.759 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.113 8.279 2.614 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.473 8.882 2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.859 7.163 3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.626 7.680 4.474 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.433 6.533 5.129 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.084 7.828 6.162 1.00 0.00 H new ATOM 246 N VAL A 16 -3.703 10.022 7.355 1.00 0.00 N ATOM 247 CA VAL A 16 -3.974 10.497 8.685 1.00 0.00 C ATOM 248 C VAL A 16 -4.874 11.727 8.640 1.00 0.00 C ATOM 249 O VAL A 16 -4.820 12.528 7.699 1.00 0.00 O ATOM 250 CB VAL A 16 -2.668 10.834 9.435 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.975 12.052 8.835 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.935 11.035 10.914 1.00 0.00 C ATOM 0 H VAL A 16 -3.417 10.742 6.692 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.485 9.699 9.223 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.993 9.986 9.321 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.059 12.259 9.389 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.731 11.854 7.791 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.639 12.915 8.895 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.001 11.272 11.423 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.640 11.856 11.048 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.357 10.122 11.335 1.00 0.00 H new ATOM 262 N ASN A 17 -5.751 11.826 9.633 1.00 0.00 N ATOM 263 CA ASN A 17 -6.563 13.020 9.813 1.00 0.00 C ATOM 264 C ASN A 17 -5.829 13.931 10.768 1.00 0.00 C ATOM 265 O ASN A 17 -4.972 13.457 11.524 1.00 0.00 O ATOM 266 CB ASN A 17 -7.939 12.647 10.377 1.00 0.00 C ATOM 267 CG ASN A 17 -8.899 13.825 10.422 1.00 0.00 C ATOM 268 OD1 ASN A 17 -8.787 14.757 9.628 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.849 13.789 11.345 1.00 0.00 N ATOM 0 H ASN A 17 -5.916 11.094 10.324 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.723 13.522 8.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.373 11.854 9.768 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.817 12.245 11.383 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.521 14.553 11.415 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.908 12.997 11.985 1.00 0.00 H new ATOM 276 N HIS A 18 -6.138 15.211 10.776 1.00 0.00 N ATOM 277 CA HIS A 18 -5.414 16.188 11.592 1.00 0.00 C ATOM 278 C HIS A 18 -5.749 16.035 13.079 1.00 0.00 C ATOM 279 O HIS A 18 -5.445 16.903 13.907 1.00 0.00 O ATOM 280 CB HIS A 18 -5.681 17.618 11.113 1.00 0.00 C ATOM 281 CG HIS A 18 -4.579 18.561 11.461 1.00 0.00 C ATOM 282 ND1 HIS A 18 -4.789 19.909 11.666 1.00 0.00 N ATOM 283 CD2 HIS A 18 -3.261 18.358 11.611 1.00 0.00 C ATOM 284 CE1 HIS A 18 -3.631 20.495 11.927 1.00 0.00 C ATOM 285 NE2 HIS A 18 -2.691 19.570 11.901 1.00 0.00 N ATOM 0 H HIS A 18 -6.895 15.612 10.222 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.349 15.988 11.471 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.821 17.614 10.032 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.612 17.976 11.554 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.745 17.414 11.520 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.482 21.546 12.126 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.698 19.731 12.070 1.00 0.00 H new ATOM 294 N GLU A 19 -6.356 14.915 13.426 1.00 0.00 N ATOM 295 CA GLU A 19 -6.588 14.547 14.806 1.00 0.00 C ATOM 296 C GLU A 19 -5.628 13.424 15.190 1.00 0.00 C ATOM 297 O GLU A 19 -5.759 12.817 16.257 1.00 0.00 O ATOM 298 CB GLU A 19 -8.021 14.090 14.975 1.00 0.00 C ATOM 299 CG GLU A 19 -8.376 12.870 14.126 1.00 0.00 C ATOM 300 CD GLU A 19 -9.670 12.233 14.541 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.735 12.685 14.106 1.00 0.00 O ATOM 302 OE2 GLU A 19 -9.616 11.238 15.309 1.00 0.00 O ATOM 0 H GLU A 19 -6.703 14.232 12.752 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.415 15.406 15.454 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.198 13.856 16.025 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.689 14.911 14.714 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.441 13.167 13.079 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.574 12.135 14.199 1.00 0.00 H new ATOM 309 N GLU A 20 -4.687 13.152 14.279 1.00 0.00 N ATOM 310 CA GLU A 20 -3.671 12.113 14.447 1.00 0.00 C ATOM 311 C GLU A 20 -4.317 10.730 14.437 1.00 0.00 C ATOM 312 O GLU A 20 -3.930 9.840 15.198 1.00 0.00 O ATOM 313 CB GLU A 20 -2.879 12.354 15.740 1.00 0.00 C ATOM 314 CG GLU A 20 -1.466 11.818 15.685 1.00 0.00 C ATOM 315 CD GLU A 20 -0.669 12.438 14.553 1.00 0.00 C ATOM 316 OE1 GLU A 20 -0.483 13.670 14.550 1.00 0.00 O ATOM 317 OE2 GLU A 20 -0.227 11.699 13.661 1.00 0.00 O ATOM 0 H GLU A 20 -4.611 13.655 13.395 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.973 12.158 13.611 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.846 13.424 15.944 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.405 11.887 16.573 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.965 12.017 16.633 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.493 10.736 15.560 1.00 0.00 H new ATOM 324 N GLN A 21 -5.315 10.565 13.566 1.00 0.00 N ATOM 325 CA GLN A 21 -5.987 9.276 13.398 1.00 0.00 C ATOM 326 C GLN A 21 -5.432 8.579 12.165 1.00 0.00 C ATOM 327 O GLN A 21 -5.560 9.086 11.047 1.00 0.00 O ATOM 328 CB GLN A 21 -7.495 9.469 13.238 1.00 0.00 C ATOM 329 CG GLN A 21 -8.255 8.185 12.956 1.00 0.00 C ATOM 330 CD GLN A 21 -9.691 8.421 12.558 1.00 0.00 C ATOM 331 OE1 GLN A 21 -10.251 7.666 11.762 1.00 0.00 O ATOM 332 NE2 GLN A 21 -10.319 9.436 13.115 1.00 0.00 N ATOM 0 H GLN A 21 -5.675 11.308 12.967 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.807 8.668 14.285 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.892 9.922 14.147 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.677 10.173 12.426 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.749 7.638 12.160 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.230 7.553 13.844 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.827 10.043 13.771 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.298 9.615 12.891 1.00 0.00 H new ATOM 341 N TYR A 22 -4.813 7.424 12.368 1.00 0.00 N ATOM 342 CA TYR A 22 -4.170 6.698 11.275 1.00 0.00 C ATOM 343 C TYR A 22 -5.144 5.720 10.631 1.00 0.00 C ATOM 344 O TYR A 22 -5.879 5.010 11.312 1.00 0.00 O ATOM 345 CB TYR A 22 -2.941 5.946 11.790 1.00 0.00 C ATOM 346 CG TYR A 22 -1.947 6.849 12.486 1.00 0.00 C ATOM 347 CD1 TYR A 22 -1.177 7.740 11.763 1.00 0.00 C ATOM 348 CD2 TYR A 22 -1.830 6.837 13.870 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.283 8.581 12.395 1.00 0.00 C ATOM 350 CE2 TYR A 22 -0.945 7.683 14.506 1.00 0.00 C ATOM 351 CZ TYR A 22 -0.173 8.539 13.770 1.00 0.00 C ATOM 352 OH TYR A 22 0.702 9.379 14.394 1.00 0.00 O ATOM 0 H TYR A 22 -4.741 6.968 13.277 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.856 7.422 10.523 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.262 5.166 12.481 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.449 5.449 10.954 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.276 7.779 10.688 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.437 6.160 14.453 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.324 9.264 11.820 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.862 7.669 15.583 1.00 0.00 H new ATOM 0 HH TYR A 22 0.711 10.244 13.933 1.00 0.00 H new ATOM 362 N SER A 23 -5.145 5.691 9.295 1.00 0.00 N ATOM 363 CA SER A 23 -5.932 4.745 8.536 1.00 0.00 C ATOM 364 C SER A 23 -5.152 4.314 7.301 1.00 0.00 C ATOM 365 O SER A 23 -4.088 4.866 7.011 1.00 0.00 O ATOM 366 CB SER A 23 -7.271 5.368 8.118 1.00 0.00 C ATOM 367 OG SER A 23 -8.151 4.399 7.575 1.00 0.00 O ATOM 0 H SER A 23 -4.596 6.328 8.719 1.00 0.00 H new ATOM 0 HA SER A 23 -6.138 3.876 9.160 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.738 5.841 8.982 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.094 6.152 7.382 1.00 0.00 H new ATOM 0 HG SER A 23 -8.994 4.829 7.321 1.00 0.00 H new ATOM 373 N ILE A 24 -5.672 3.339 6.573 1.00 0.00 N ATOM 374 CA ILE A 24 -5.000 2.831 5.380 1.00 0.00 C ATOM 375 C ILE A 24 -5.836 3.129 4.150 1.00 0.00 C ATOM 376 O ILE A 24 -7.071 3.105 4.206 1.00 0.00 O ATOM 377 CB ILE A 24 -4.730 1.318 5.456 1.00 0.00 C ATOM 378 CG1 ILE A 24 -6.045 0.530 5.592 1.00 0.00 C ATOM 379 CG2 ILE A 24 -3.805 1.009 6.624 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.853 -0.967 5.665 1.00 0.00 C ATOM 0 H ILE A 24 -6.558 2.881 6.785 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.037 3.337 5.316 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.245 1.010 4.530 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.567 0.864 6.488 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.687 0.764 4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.621 -0.064 6.668 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.860 1.534 6.488 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.271 1.336 7.554 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.823 -1.454 5.760 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.359 -1.315 4.758 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.237 -1.213 6.530 1.00 0.00 H new ATOM 392 N TRP A 25 -5.192 3.407 3.040 1.00 0.00 N ATOM 393 CA TRP A 25 -5.864 3.758 1.807 1.00 0.00 C ATOM 394 C TRP A 25 -5.152 3.136 0.620 1.00 0.00 C ATOM 395 O TRP A 25 -3.935 3.019 0.628 1.00 0.00 O ATOM 396 CB TRP A 25 -5.895 5.297 1.675 1.00 0.00 C ATOM 397 CG TRP A 25 -6.898 5.813 0.694 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.654 6.251 -0.574 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.300 5.963 0.900 1.00 0.00 C ATOM 400 NE1 TRP A 25 -7.812 6.661 -1.173 1.00 0.00 N ATOM 401 CE2 TRP A 25 -8.859 6.486 -0.295 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.174 5.696 1.968 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.205 6.759 -0.445 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.513 5.970 1.810 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.028 6.505 0.631 1.00 0.00 C ATOM 0 H TRP A 25 -4.175 3.396 2.965 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.884 3.374 1.825 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.106 5.729 2.653 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.905 5.644 1.380 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.680 6.271 -1.041 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.889 7.036 -2.118 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.802 5.284 2.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.597 7.156 -1.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.188 5.763 2.628 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.083 6.723 0.560 1.00 0.00 H new ATOM 416 N PRO A 26 -5.890 2.658 -0.391 1.00 0.00 N ATOM 417 CA PRO A 26 -5.313 2.129 -1.632 1.00 0.00 C ATOM 418 C PRO A 26 -4.525 3.195 -2.395 1.00 0.00 C ATOM 419 O PRO A 26 -4.966 4.340 -2.503 1.00 0.00 O ATOM 420 CB PRO A 26 -6.526 1.667 -2.425 1.00 0.00 C ATOM 421 CG PRO A 26 -7.637 1.549 -1.446 1.00 0.00 C ATOM 422 CD PRO A 26 -7.354 2.580 -0.389 1.00 0.00 C ATOM 0 HA PRO A 26 -4.596 1.329 -1.447 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.773 2.381 -3.211 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.332 0.711 -2.912 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.600 1.730 -1.922 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.677 0.548 -1.017 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.810 3.540 -0.629 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.741 2.278 0.584 1.00 0.00 H new ATOM 430 N GLU A 27 -3.382 2.809 -2.949 1.00 0.00 N ATOM 431 CA GLU A 27 -2.500 3.753 -3.634 1.00 0.00 C ATOM 432 C GLU A 27 -3.099 4.263 -4.943 1.00 0.00 C ATOM 433 O GLU A 27 -3.032 5.455 -5.239 1.00 0.00 O ATOM 434 CB GLU A 27 -1.155 3.079 -3.906 1.00 0.00 C ATOM 435 CG GLU A 27 -0.201 3.891 -4.772 1.00 0.00 C ATOM 436 CD GLU A 27 0.408 5.080 -4.071 1.00 0.00 C ATOM 437 OE1 GLU A 27 1.428 4.903 -3.373 1.00 0.00 O ATOM 438 OE2 GLU A 27 -0.116 6.193 -4.233 1.00 0.00 O ATOM 0 H GLU A 27 -3.042 1.848 -2.939 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.367 4.617 -2.983 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.670 2.869 -2.953 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.336 2.119 -4.390 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.600 3.239 -5.121 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.736 4.239 -5.655 1.00 0.00 H new ATOM 445 N TYR A 28 -3.718 3.373 -5.708 1.00 0.00 N ATOM 446 CA TYR A 28 -4.161 3.698 -7.061 1.00 0.00 C ATOM 447 C TYR A 28 -5.299 4.700 -7.076 1.00 0.00 C ATOM 448 O TYR A 28 -5.489 5.398 -8.077 1.00 0.00 O ATOM 449 CB TYR A 28 -4.581 2.433 -7.813 1.00 0.00 C ATOM 450 CG TYR A 28 -5.864 1.808 -7.315 1.00 0.00 C ATOM 451 CD1 TYR A 28 -5.885 1.060 -6.154 1.00 0.00 C ATOM 452 CD2 TYR A 28 -7.061 1.974 -8.013 1.00 0.00 C ATOM 453 CE1 TYR A 28 -7.059 0.478 -5.695 1.00 0.00 C ATOM 454 CE2 TYR A 28 -8.222 1.409 -7.555 1.00 0.00 C ATOM 455 CZ TYR A 28 -8.220 0.664 -6.396 1.00 0.00 C ATOM 456 OH TYR A 28 -9.385 0.085 -5.945 1.00 0.00 O ATOM 0 H TYR A 28 -3.926 2.418 -5.415 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.309 4.156 -7.563 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.695 2.674 -8.870 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.780 1.698 -7.738 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.972 0.925 -5.593 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.072 2.554 -8.924 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.056 -0.116 -4.793 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.142 1.548 -8.104 1.00 0.00 H new ATOM 0 HH TYR A 28 -10.120 0.313 -6.552 1.00 0.00 H new ATOM 466 N LYS A 29 -6.048 4.796 -5.989 1.00 0.00 N ATOM 467 CA LYS A 29 -7.168 5.724 -5.927 1.00 0.00 C ATOM 468 C LYS A 29 -6.755 7.006 -5.211 1.00 0.00 C ATOM 469 O LYS A 29 -5.815 6.999 -4.415 1.00 0.00 O ATOM 470 CB LYS A 29 -8.382 5.097 -5.253 1.00 0.00 C ATOM 471 CG LYS A 29 -8.139 4.601 -3.842 1.00 0.00 C ATOM 472 CD LYS A 29 -9.451 4.361 -3.109 1.00 0.00 C ATOM 473 CE LYS A 29 -10.299 3.306 -3.791 1.00 0.00 C ATOM 474 NZ LYS A 29 -11.643 3.171 -3.162 1.00 0.00 N ATOM 0 H LYS A 29 -5.903 4.247 -5.142 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.454 5.969 -6.950 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.188 5.831 -5.232 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.728 4.262 -5.862 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.562 3.677 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.542 5.331 -3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.242 4.052 -2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.011 5.295 -3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.417 3.562 -4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.783 2.347 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.188 2.439 -3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.534 2.901 -2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.147 4.079 -3.222 1.00 0.00 H new ATOM 488 N GLU A 30 -7.458 8.090 -5.492 1.00 0.00 N ATOM 489 CA GLU A 30 -7.152 9.384 -4.884 1.00 0.00 C ATOM 490 C GLU A 30 -7.569 9.401 -3.428 1.00 0.00 C ATOM 491 O GLU A 30 -8.549 8.756 -3.046 1.00 0.00 O ATOM 492 CB GLU A 30 -7.836 10.511 -5.654 1.00 0.00 C ATOM 493 CG GLU A 30 -9.348 10.398 -5.629 1.00 0.00 C ATOM 494 CD GLU A 30 -10.020 11.549 -6.340 1.00 0.00 C ATOM 495 OE1 GLU A 30 -10.197 12.610 -5.718 1.00 0.00 O ATOM 496 OE2 GLU A 30 -10.387 11.390 -7.517 1.00 0.00 O ATOM 0 H GLU A 30 -8.247 8.105 -6.138 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.074 9.541 -4.931 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.540 11.470 -5.228 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.491 10.501 -6.688 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.648 9.460 -6.096 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -9.691 10.363 -4.595 1.00 0.00 H new ATOM 503 N ILE A 31 -6.823 10.114 -2.602 1.00 0.00 N ATOM 504 CA ILE A 31 -7.155 10.246 -1.175 1.00 0.00 C ATOM 505 C ILE A 31 -8.111 11.414 -0.958 1.00 0.00 C ATOM 506 O ILE A 31 -8.011 12.417 -1.644 1.00 0.00 O ATOM 507 CB ILE A 31 -5.860 10.507 -0.374 1.00 0.00 C ATOM 508 CG1 ILE A 31 -4.795 9.462 -0.719 1.00 0.00 C ATOM 509 CG2 ILE A 31 -6.156 10.504 1.116 1.00 0.00 C ATOM 510 CD1 ILE A 31 -3.463 9.708 -0.057 1.00 0.00 C ATOM 0 H ILE A 31 -5.981 10.615 -2.885 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.631 9.325 -0.838 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.472 11.488 -0.647 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.159 8.477 -0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.655 9.443 -1.800 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.236 10.689 1.670 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.881 11.286 1.345 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.564 9.535 1.404 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.761 8.927 -0.350 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.076 10.678 -0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.587 9.697 1.026 1.00 0.00 H new ATOM 522 N PRO A 32 -9.087 11.285 -0.030 1.00 0.00 N ATOM 523 CA PRO A 32 -9.911 12.420 0.400 1.00 0.00 C ATOM 524 C PRO A 32 -9.042 13.576 0.864 1.00 0.00 C ATOM 525 O PRO A 32 -8.171 13.381 1.711 1.00 0.00 O ATOM 526 CB PRO A 32 -10.736 11.846 1.548 1.00 0.00 C ATOM 527 CG PRO A 32 -10.741 10.375 1.350 1.00 0.00 C ATOM 528 CD PRO A 32 -9.452 10.029 0.648 1.00 0.00 C ATOM 0 HA PRO A 32 -10.531 12.826 -0.399 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.300 12.109 2.512 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.750 12.245 1.538 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.813 9.856 2.306 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.601 10.067 0.755 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.682 9.714 1.353 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.587 9.213 -0.062 1.00 0.00 H new ATOM 536 N GLN A 33 -9.287 14.765 0.333 1.00 0.00 N ATOM 537 CA GLN A 33 -8.391 15.881 0.567 1.00 0.00 C ATOM 538 C GLN A 33 -8.483 16.400 2.002 1.00 0.00 C ATOM 539 O GLN A 33 -7.708 17.291 2.384 1.00 0.00 O ATOM 540 CB GLN A 33 -8.692 16.996 -0.423 1.00 0.00 C ATOM 541 CG GLN A 33 -8.640 16.536 -1.878 1.00 0.00 C ATOM 542 CD GLN A 33 -7.325 15.861 -2.248 1.00 0.00 C ATOM 543 OE1 GLN A 33 -7.297 14.954 -3.074 1.00 0.00 O ATOM 544 NE2 GLN A 33 -6.236 16.321 -1.655 1.00 0.00 N ATOM 0 H GLN A 33 -10.091 14.978 -0.257 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.370 15.528 0.420 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -9.681 17.404 -0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.976 17.805 -0.278 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.461 15.843 -2.063 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -8.796 17.396 -2.530 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.307 17.077 -0.974 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -5.325 15.920 -1.879 1.00 0.00 H new ATOM 553 N GLY A 34 -9.432 15.895 2.769 1.00 0.00 N ATOM 554 CA GLY A 34 -9.504 16.219 4.177 1.00 0.00 C ATOM 555 C GLY A 34 -8.450 15.460 4.959 1.00 0.00 C ATOM 556 O GLY A 34 -8.054 15.889 6.044 1.00 0.00 O ATOM 0 H GLY A 34 -10.160 15.261 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.364 17.291 4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.494 15.974 4.561 1.00 0.00 H new ATOM 560 N TRP A 35 -8.004 14.340 4.401 1.00 0.00 N ATOM 561 CA TRP A 35 -6.966 13.534 5.022 1.00 0.00 C ATOM 562 C TRP A 35 -5.635 13.792 4.317 1.00 0.00 C ATOM 563 O TRP A 35 -5.595 14.384 3.240 1.00 0.00 O ATOM 564 CB TRP A 35 -7.324 12.049 4.938 1.00 0.00 C ATOM 565 CG TRP A 35 -8.508 11.656 5.782 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.770 12.142 5.683 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.528 10.694 6.840 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.580 11.548 6.634 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.838 10.655 7.345 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.569 9.849 7.407 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -10.205 9.810 8.396 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.928 9.011 8.446 1.00 0.00 C ATOM 573 CH2 TRP A 35 -9.239 9.004 8.933 1.00 0.00 C ATOM 0 H TRP A 35 -8.349 13.970 3.515 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.880 13.810 6.073 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.531 11.794 3.899 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.460 11.460 5.245 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -10.095 12.883 4.968 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.570 11.746 6.779 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.555 9.851 7.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -11.217 9.794 8.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -7.190 8.356 8.885 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.494 8.347 9.752 1.00 0.00 H new ATOM 584 N ARG A 36 -4.556 13.349 4.941 1.00 0.00 N ATOM 585 CA ARG A 36 -3.226 13.500 4.357 1.00 0.00 C ATOM 586 C ARG A 36 -2.499 12.160 4.376 1.00 0.00 C ATOM 587 O ARG A 36 -2.722 11.345 5.265 1.00 0.00 O ATOM 588 CB ARG A 36 -2.423 14.551 5.136 1.00 0.00 C ATOM 589 CG ARG A 36 -1.083 14.890 4.510 1.00 0.00 C ATOM 590 CD ARG A 36 -1.237 15.511 3.132 1.00 0.00 C ATOM 591 NE ARG A 36 -1.766 16.877 3.196 1.00 0.00 N ATOM 592 CZ ARG A 36 -2.501 17.441 2.227 1.00 0.00 C ATOM 593 NH1 ARG A 36 -2.883 16.715 1.175 1.00 0.00 N ATOM 594 NH2 ARG A 36 -2.874 18.720 2.321 1.00 0.00 N ATOM 0 H ARG A 36 -4.570 12.883 5.848 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.326 13.834 3.324 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.017 15.462 5.215 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.258 14.189 6.151 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.544 15.579 5.160 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.479 13.985 4.434 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.270 15.521 2.630 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.903 14.893 2.529 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.563 17.431 4.028 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.616 15.733 1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.442 17.142 0.437 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.600 19.273 3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.433 19.144 1.581 1.00 0.00 H new ATOM 608 N ALA A 37 -1.637 11.924 3.389 1.00 0.00 N ATOM 609 CA ALA A 37 -0.827 10.730 3.360 1.00 0.00 C ATOM 610 C ALA A 37 0.360 10.885 4.307 1.00 0.00 C ATOM 611 O ALA A 37 0.953 11.960 4.407 1.00 0.00 O ATOM 612 CB ALA A 37 -0.356 10.436 1.950 1.00 0.00 C ATOM 0 H ALA A 37 -1.489 12.553 2.600 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.432 9.887 3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.253 9.532 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.219 10.291 1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.238 11.273 1.583 1.00 0.00 H new ATOM 618 N ALA A 38 0.693 9.825 5.019 1.00 0.00 N ATOM 619 CA ALA A 38 1.751 9.876 6.005 1.00 0.00 C ATOM 620 C ALA A 38 2.609 8.621 5.987 1.00 0.00 C ATOM 621 O ALA A 38 2.122 7.516 5.719 1.00 0.00 O ATOM 622 CB ALA A 38 1.188 10.116 7.380 1.00 0.00 C ATOM 0 H ALA A 38 0.242 8.914 4.931 1.00 0.00 H new ATOM 0 HA ALA A 38 2.397 10.714 5.742 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.001 10.151 8.105 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.650 11.064 7.393 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.505 9.308 7.640 1.00 0.00 H new ATOM 628 N GLY A 39 3.889 8.799 6.304 1.00 0.00 N ATOM 629 CA GLY A 39 4.811 7.690 6.397 1.00 0.00 C ATOM 630 C GLY A 39 4.941 6.868 5.134 1.00 0.00 C ATOM 631 O GLY A 39 5.509 7.304 4.141 1.00 0.00 O ATOM 0 H GLY A 39 4.305 9.709 6.500 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.795 8.075 6.667 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.491 7.036 7.208 1.00 0.00 H new ATOM 635 N LYS A 40 4.376 5.665 5.166 1.00 0.00 N ATOM 636 CA LYS A 40 4.588 4.680 4.116 1.00 0.00 C ATOM 637 C LYS A 40 3.476 4.685 3.093 1.00 0.00 C ATOM 638 O LYS A 40 2.279 4.642 3.411 1.00 0.00 O ATOM 639 CB LYS A 40 4.699 3.278 4.722 1.00 0.00 C ATOM 640 CG LYS A 40 5.996 3.024 5.462 1.00 0.00 C ATOM 641 CD LYS A 40 5.934 1.722 6.221 1.00 0.00 C ATOM 642 CE LYS A 40 7.305 1.323 6.775 1.00 0.00 C ATOM 643 NZ LYS A 40 8.236 0.913 5.693 1.00 0.00 N ATOM 0 H LYS A 40 3.762 5.349 5.917 1.00 0.00 H new ATOM 0 HA LYS A 40 5.516 4.950 3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.866 3.123 5.408 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.597 2.541 3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.825 2.998 4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.192 3.844 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.222 1.813 7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.564 0.935 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.733 2.161 7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.187 0.503 7.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.025 0.371 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.729 0.321 5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.607 1.759 5.215 1.00 0.00 H new ATOM 657 N SER A 41 3.888 4.771 1.846 1.00 0.00 N ATOM 658 CA SER A 41 3.010 4.558 0.701 1.00 0.00 C ATOM 659 C SER A 41 3.653 3.497 -0.200 1.00 0.00 C ATOM 660 O SER A 41 4.686 3.749 -0.840 1.00 0.00 O ATOM 661 CB SER A 41 2.820 5.878 -0.047 1.00 0.00 C ATOM 662 OG SER A 41 1.696 5.823 -0.916 1.00 0.00 O ATOM 0 H SER A 41 4.850 4.993 1.590 1.00 0.00 H new ATOM 0 HA SER A 41 2.028 4.210 1.021 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.689 6.689 0.670 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.717 6.104 -0.623 1.00 0.00 H new ATOM 0 HG SER A 41 1.929 5.314 -1.720 1.00 0.00 H new ATOM 668 N GLY A 42 3.060 2.309 -0.258 1.00 0.00 N ATOM 669 CA GLY A 42 3.649 1.231 -1.039 1.00 0.00 C ATOM 670 C GLY A 42 2.851 -0.049 -0.980 1.00 0.00 C ATOM 671 O GLY A 42 1.658 -0.038 -1.278 1.00 0.00 O ATOM 0 H GLY A 42 2.189 2.072 0.217 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.737 1.549 -2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.659 1.039 -0.678 1.00 0.00 H new ATOM 675 N LEU A 43 3.507 -1.122 -0.587 1.00 0.00 N ATOM 676 CA LEU A 43 2.871 -2.425 -0.497 1.00 0.00 C ATOM 677 C LEU A 43 1.816 -2.461 0.606 1.00 0.00 C ATOM 678 O LEU A 43 1.783 -1.604 1.472 1.00 0.00 O ATOM 679 CB LEU A 43 3.907 -3.537 -0.268 1.00 0.00 C ATOM 680 CG LEU A 43 4.800 -3.903 -1.466 1.00 0.00 C ATOM 681 CD1 LEU A 43 3.954 -4.236 -2.668 1.00 0.00 C ATOM 682 CD2 LEU A 43 5.796 -2.798 -1.784 1.00 0.00 C ATOM 0 H LEU A 43 4.492 -1.118 -0.322 1.00 0.00 H new ATOM 0 HA LEU A 43 2.375 -2.602 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.551 -3.237 0.558 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.378 -4.435 0.050 1.00 0.00 H new ATOM 0 HG LEU A 43 5.379 -4.786 -1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.600 -4.493 -3.508 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.308 -5.082 -2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.341 -3.374 -2.932 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.408 -3.094 -2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 43 5.258 -1.881 -2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.437 -2.626 -0.919 1.00 0.00 H new ATOM 694 N LYS A 44 0.987 -3.497 0.575 1.00 0.00 N ATOM 695 CA LYS A 44 -0.071 -3.673 1.558 1.00 0.00 C ATOM 696 C LYS A 44 0.525 -3.913 2.932 1.00 0.00 C ATOM 697 O LYS A 44 0.210 -3.215 3.890 1.00 0.00 O ATOM 698 CB LYS A 44 -0.939 -4.863 1.139 1.00 0.00 C ATOM 699 CG LYS A 44 -2.069 -5.186 2.107 1.00 0.00 C ATOM 700 CD LYS A 44 -2.690 -6.528 1.756 1.00 0.00 C ATOM 701 CE LYS A 44 -3.822 -6.895 2.694 1.00 0.00 C ATOM 702 NZ LYS A 44 -5.024 -6.031 2.510 1.00 0.00 N ATOM 0 H LYS A 44 1.030 -4.234 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.683 -2.772 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.365 -4.659 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.303 -5.742 1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.688 -5.209 3.128 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.827 -4.404 2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.063 -6.498 0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.924 -7.302 1.793 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.100 -7.936 2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.476 -6.814 3.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.785 -6.357 3.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.782 -5.046 2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.344 -6.087 1.522 1.00 0.00 H new ATOM 716 N LYS A 45 1.400 -4.906 3.000 1.00 0.00 N ATOM 717 CA LYS A 45 2.083 -5.251 4.243 1.00 0.00 C ATOM 718 C LYS A 45 2.997 -4.132 4.734 1.00 0.00 C ATOM 719 O LYS A 45 3.203 -3.980 5.939 1.00 0.00 O ATOM 720 CB LYS A 45 2.859 -6.558 4.059 1.00 0.00 C ATOM 721 CG LYS A 45 3.737 -6.615 2.818 1.00 0.00 C ATOM 722 CD LYS A 45 5.102 -5.972 3.024 1.00 0.00 C ATOM 723 CE LYS A 45 5.954 -6.750 4.016 1.00 0.00 C ATOM 724 NZ LYS A 45 7.354 -6.259 4.042 1.00 0.00 N ATOM 0 H LYS A 45 1.656 -5.491 2.205 1.00 0.00 H new ATOM 0 HA LYS A 45 1.326 -5.389 5.015 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.485 -6.718 4.937 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.148 -7.383 4.021 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.873 -7.656 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.226 -6.115 1.995 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.622 -5.912 2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.972 -4.950 3.381 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.520 -6.666 5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.944 -7.808 3.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.904 -6.813 4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.776 -6.363 3.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.365 -5.256 4.318 1.00 0.00 H new ATOM 738 N ASP A 46 3.528 -3.343 3.802 1.00 0.00 N ATOM 739 CA ASP A 46 4.429 -2.242 4.156 1.00 0.00 C ATOM 740 C ASP A 46 3.664 -1.140 4.855 1.00 0.00 C ATOM 741 O ASP A 46 4.144 -0.559 5.829 1.00 0.00 O ATOM 742 CB ASP A 46 5.147 -1.693 2.921 1.00 0.00 C ATOM 743 CG ASP A 46 6.184 -0.654 3.286 1.00 0.00 C ATOM 744 OD1 ASP A 46 7.115 -0.978 4.065 1.00 0.00 O ATOM 745 OD2 ASP A 46 6.085 0.480 2.780 1.00 0.00 O ATOM 0 H ASP A 46 3.353 -3.442 2.802 1.00 0.00 H new ATOM 0 HA ASP A 46 5.185 -2.633 4.837 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.627 -2.512 2.386 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.416 -1.254 2.242 1.00 0.00 H new ATOM 750 N CYS A 47 2.442 -0.882 4.393 1.00 0.00 N ATOM 751 CA CYS A 47 1.597 0.135 4.987 1.00 0.00 C ATOM 752 C CYS A 47 1.209 -0.276 6.379 1.00 0.00 C ATOM 753 O CYS A 47 1.289 0.510 7.330 1.00 0.00 O ATOM 754 CB CYS A 47 0.346 0.352 4.132 1.00 0.00 C ATOM 755 SG CYS A 47 -0.888 1.439 4.876 1.00 0.00 S ATOM 0 H CYS A 47 2.019 -1.370 3.604 1.00 0.00 H new ATOM 0 HA CYS A 47 2.151 1.072 5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.646 0.768 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.114 -0.616 3.931 1.00 0.00 H new ATOM 0 HG CYS A 47 -2.076 1.066 4.503 1.00 0.00 H new ATOM 761 N LEU A 48 0.768 -1.533 6.525 1.00 0.00 N ATOM 762 CA LEU A 48 0.345 -2.062 7.807 1.00 0.00 C ATOM 763 C LEU A 48 1.456 -1.942 8.846 1.00 0.00 C ATOM 764 O LEU A 48 1.217 -1.512 9.983 1.00 0.00 O ATOM 765 CB LEU A 48 -0.041 -3.537 7.662 1.00 0.00 C ATOM 766 CG LEU A 48 -1.111 -3.825 6.615 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.422 -5.304 6.545 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.372 -3.025 6.880 1.00 0.00 C ATOM 0 H LEU A 48 0.699 -2.200 5.756 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.514 -1.480 8.140 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.853 -4.108 7.412 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.392 -3.901 8.627 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.714 -3.515 5.648 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.188 -5.479 5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.519 -5.854 6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.783 -5.646 7.515 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.115 -3.253 6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.769 -3.286 7.861 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.140 -1.960 6.854 1.00 0.00 H new ATOM 780 N ALA A 49 2.668 -2.292 8.429 1.00 0.00 N ATOM 781 CA ALA A 49 3.838 -2.211 9.280 1.00 0.00 C ATOM 782 C ALA A 49 4.004 -0.822 9.878 1.00 0.00 C ATOM 783 O ALA A 49 4.341 -0.693 11.057 1.00 0.00 O ATOM 784 CB ALA A 49 5.088 -2.615 8.503 1.00 0.00 C ATOM 0 H ALA A 49 2.862 -2.639 7.490 1.00 0.00 H new ATOM 0 HA ALA A 49 3.696 -2.907 10.107 1.00 0.00 H new ATOM 0 HB1 ALA A 49 5.959 -2.549 9.155 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.979 -3.639 8.145 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.220 -1.946 7.653 1.00 0.00 H new ATOM 790 N TYR A 50 3.780 0.213 9.059 1.00 0.00 N ATOM 791 CA TYR A 50 3.948 1.582 9.517 1.00 0.00 C ATOM 792 C TYR A 50 3.159 1.865 10.785 1.00 0.00 C ATOM 793 O TYR A 50 3.713 2.405 11.751 1.00 0.00 O ATOM 794 CB TYR A 50 3.540 2.591 8.437 1.00 0.00 C ATOM 795 CG TYR A 50 3.831 4.022 8.829 1.00 0.00 C ATOM 796 CD1 TYR A 50 5.127 4.528 8.719 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.853 4.848 9.346 1.00 0.00 C ATOM 798 CE1 TYR A 50 5.417 5.821 9.104 1.00 0.00 C ATOM 799 CE2 TYR A 50 3.130 6.144 9.737 1.00 0.00 C ATOM 800 CZ TYR A 50 4.417 6.621 9.603 1.00 0.00 C ATOM 801 OH TYR A 50 4.711 7.920 9.987 1.00 0.00 O ATOM 0 H TYR A 50 3.485 0.122 8.087 1.00 0.00 H new ATOM 0 HA TYR A 50 5.010 1.697 9.735 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.067 2.359 7.512 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.475 2.485 8.232 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.913 3.899 8.327 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.846 4.472 9.447 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.424 6.202 9.014 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.351 6.773 10.141 1.00 0.00 H new ATOM 0 HH TYR A 50 3.898 8.356 10.317 1.00 0.00 H new ATOM 811 N ILE A 51 1.887 1.512 10.803 1.00 0.00 N ATOM 812 CA ILE A 51 1.044 1.776 11.976 1.00 0.00 C ATOM 813 C ILE A 51 1.524 0.974 13.182 1.00 0.00 C ATOM 814 O ILE A 51 1.428 1.420 14.313 1.00 0.00 O ATOM 815 CB ILE A 51 -0.455 1.485 11.718 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.027 2.411 10.645 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.275 1.622 12.992 1.00 0.00 C ATOM 818 CD1 ILE A 51 -0.696 2.015 9.227 1.00 0.00 C ATOM 0 H ILE A 51 1.410 1.046 10.032 1.00 0.00 H new ATOM 0 HA ILE A 51 1.139 2.842 12.185 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.519 0.455 11.366 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.111 2.445 10.754 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.657 3.421 10.821 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.322 1.411 12.775 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.909 0.916 13.738 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.182 2.637 13.377 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.144 2.729 8.536 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.386 2.010 9.094 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.091 1.019 9.026 1.00 0.00 H new ATOM 830 N GLU A 52 2.012 -0.218 12.931 1.00 0.00 N ATOM 831 CA GLU A 52 2.559 -1.053 13.992 1.00 0.00 C ATOM 832 C GLU A 52 3.779 -0.408 14.651 1.00 0.00 C ATOM 833 O GLU A 52 3.910 -0.446 15.865 1.00 0.00 O ATOM 834 CB GLU A 52 2.925 -2.420 13.420 1.00 0.00 C ATOM 835 CG GLU A 52 1.712 -3.255 13.042 1.00 0.00 C ATOM 836 CD GLU A 52 2.060 -4.456 12.199 1.00 0.00 C ATOM 837 OE1 GLU A 52 2.802 -5.341 12.683 1.00 0.00 O ATOM 838 OE2 GLU A 52 1.581 -4.532 11.039 1.00 0.00 O ATOM 0 H GLU A 52 2.045 -0.638 12.002 1.00 0.00 H new ATOM 0 HA GLU A 52 1.798 -1.167 14.764 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.552 -2.282 12.539 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.520 -2.966 14.152 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.211 -3.589 13.951 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.003 -2.630 12.499 1.00 0.00 H new ATOM 845 N GLU A 53 4.662 0.170 13.825 1.00 0.00 N ATOM 846 CA GLU A 53 5.901 0.793 14.336 1.00 0.00 C ATOM 847 C GLU A 53 5.692 1.650 15.612 1.00 0.00 C ATOM 848 O GLU A 53 6.273 1.309 16.638 1.00 0.00 O ATOM 849 CB GLU A 53 6.575 1.636 13.227 1.00 0.00 C ATOM 850 CG GLU A 53 6.878 0.869 11.968 1.00 0.00 C ATOM 851 CD GLU A 53 8.064 -0.055 12.093 1.00 0.00 C ATOM 852 OE1 GLU A 53 9.196 0.393 11.829 1.00 0.00 O ATOM 853 OE2 GLU A 53 7.880 -1.236 12.462 1.00 0.00 O ATOM 0 H GLU A 53 4.549 0.222 12.813 1.00 0.00 H new ATOM 0 HA GLU A 53 6.555 -0.029 14.628 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.926 2.476 12.980 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.503 2.054 13.617 1.00 0.00 H new ATOM 0 HG2 GLU A 53 6.001 0.285 11.689 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.062 1.575 11.158 1.00 0.00 H new ATOM 860 N VAL A 54 4.909 2.733 15.612 1.00 0.00 N ATOM 861 CA VAL A 54 4.300 3.324 14.430 1.00 0.00 C ATOM 862 C VAL A 54 5.227 4.404 13.847 1.00 0.00 C ATOM 863 O VAL A 54 5.330 4.550 12.628 1.00 0.00 O ATOM 864 CB VAL A 54 2.919 3.918 14.751 1.00 0.00 C ATOM 865 CG1 VAL A 54 2.960 4.792 15.995 1.00 0.00 C ATOM 866 CG2 VAL A 54 2.364 4.710 13.569 1.00 0.00 C ATOM 0 H VAL A 54 4.677 3.236 16.469 1.00 0.00 H new ATOM 0 HA VAL A 54 4.158 2.537 13.689 1.00 0.00 H new ATOM 0 HB VAL A 54 2.252 3.079 14.947 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.966 5.194 16.190 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.284 4.196 16.848 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.659 5.613 15.840 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.387 5.116 13.830 1.00 0.00 H new ATOM 0 HG22 VAL A 54 3.044 5.527 13.327 1.00 0.00 H new ATOM 0 HG23 VAL A 54 2.265 4.053 12.705 1.00 0.00 H new