USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 15 SER OG : rot 180:sc= -0.411 USER MOD Set 1.2: A 16 ASN : amide:sc= -2.53! C(o=-2.9!,f=-9.6!) USER MOD Single : A 18 GLN : amide:sc= -6.11! C(o=-6.1!,f=-8.8!) USER MOD Single : A 19 THR OG1 : rot 77:sc= 0.33 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 7:sc= 1.08 USER MOD Single : A 29 GLN : amide:sc= -4.11! C(o=-4.1!,f=-4.1!) USER MOD Single : A 30 LYS NZ :NH3+ -158:sc= -0.135 (180deg=-0.583) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0181 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -143:sc= 0.1 (180deg=-0.0409) USER MOD Single : A 43 MET CE :methyl 143:sc= -0.82 (180deg=-2.38!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.459 K(o=-0.46,f=-9.6!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 94:sc= 0.0967 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.199 -10.400 -0.050 1.00 0.00 N ATOM 180 CA SER A 15 -8.382 -10.287 0.796 1.00 0.00 C ATOM 181 C SER A 15 -8.176 -9.232 1.880 1.00 0.00 C ATOM 182 O SER A 15 -7.045 -8.920 2.250 1.00 0.00 O ATOM 183 CB SER A 15 -8.706 -11.637 1.438 1.00 0.00 C ATOM 184 OG SER A 15 -9.775 -11.520 2.361 1.00 0.00 O ATOM 0 HA SER A 15 -9.219 -9.980 0.169 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.968 -12.358 0.663 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.823 -12.022 1.947 1.00 0.00 H new ATOM 0 HG SER A 15 -9.963 -12.397 2.756 1.00 0.00 H new ATOM 190 N ASN A 16 -9.279 -8.688 2.383 1.00 0.00 N ATOM 191 CA ASN A 16 -9.221 -7.668 3.424 1.00 0.00 C ATOM 192 C ASN A 16 -8.235 -8.063 4.519 1.00 0.00 C ATOM 193 O ASN A 16 -7.265 -7.353 4.781 1.00 0.00 O ATOM 194 CB ASN A 16 -10.609 -7.446 4.027 1.00 0.00 C ATOM 195 CG ASN A 16 -11.271 -8.744 4.449 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.049 -9.792 3.843 1.00 0.00 O ATOM 197 ND2 ASN A 16 -12.089 -8.679 5.493 1.00 0.00 N ATOM 0 H ASN A 16 -10.223 -8.936 2.087 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.877 -6.739 2.969 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.526 -6.786 4.891 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.242 -6.939 3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.563 -9.520 5.823 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.243 -7.788 5.965 1.00 0.00 H new ATOM 204 N ASP A 17 -8.492 -9.201 5.155 1.00 0.00 N ATOM 205 CA ASP A 17 -7.627 -9.693 6.221 1.00 0.00 C ATOM 206 C ASP A 17 -6.201 -9.889 5.717 1.00 0.00 C ATOM 207 O ASP A 17 -5.243 -9.436 6.343 1.00 0.00 O ATOM 208 CB ASP A 17 -8.169 -11.009 6.780 1.00 0.00 C ATOM 209 CG ASP A 17 -9.647 -10.934 7.108 1.00 0.00 C ATOM 210 OD1 ASP A 17 -10.019 -10.135 7.994 1.00 0.00 O ATOM 211 OD2 ASP A 17 -10.433 -11.673 6.479 1.00 0.00 O ATOM 0 H ASP A 17 -9.292 -9.800 4.951 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.613 -8.948 7.016 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.001 -11.805 6.055 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.613 -11.275 7.679 1.00 0.00 H new ATOM 216 N GLN A 18 -6.068 -10.568 4.582 1.00 0.00 N ATOM 217 CA GLN A 18 -4.758 -10.826 3.995 1.00 0.00 C ATOM 218 C GLN A 18 -3.930 -9.547 3.929 1.00 0.00 C ATOM 219 O GLN A 18 -2.796 -9.503 4.407 1.00 0.00 O ATOM 220 CB GLN A 18 -4.912 -11.421 2.594 1.00 0.00 C ATOM 221 CG GLN A 18 -5.023 -12.937 2.586 1.00 0.00 C ATOM 222 CD GLN A 18 -5.486 -13.481 1.249 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.592 -12.744 0.269 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.763 -14.779 1.202 1.00 0.00 N ATOM 0 H GLN A 18 -6.851 -10.949 4.051 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.237 -11.542 4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.800 -10.997 2.124 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.057 -11.124 1.986 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.054 -13.370 2.834 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.720 -13.251 3.363 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.661 -15.353 2.039 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.078 -15.202 0.329 1.00 0.00 H new ATOM 233 N THR A 19 -4.504 -8.506 3.333 1.00 0.00 N ATOM 234 CA THR A 19 -3.819 -7.226 3.202 1.00 0.00 C ATOM 235 C THR A 19 -3.442 -6.663 4.568 1.00 0.00 C ATOM 236 O THR A 19 -2.369 -6.083 4.735 1.00 0.00 O ATOM 237 CB THR A 19 -4.689 -6.197 2.457 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.186 -6.764 1.240 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.893 -4.938 2.149 1.00 0.00 C ATOM 0 H THR A 19 -5.442 -8.525 2.933 1.00 0.00 H new ATOM 0 HA THR A 19 -2.913 -7.409 2.625 1.00 0.00 H new ATOM 0 HB THR A 19 -5.527 -5.929 3.100 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.924 -7.376 1.442 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.528 -4.226 1.623 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.542 -4.492 3.080 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.037 -5.192 1.524 1.00 0.00 H new ATOM 247 N ILE A 20 -4.330 -6.838 5.541 1.00 0.00 N ATOM 248 CA ILE A 20 -4.089 -6.348 6.892 1.00 0.00 C ATOM 249 C ILE A 20 -2.806 -6.938 7.469 1.00 0.00 C ATOM 250 O ILE A 20 -1.874 -6.209 7.807 1.00 0.00 O ATOM 251 CB ILE A 20 -5.263 -6.684 7.831 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.501 -5.872 7.444 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.877 -6.416 9.278 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.762 -6.323 8.147 1.00 0.00 C ATOM 0 H ILE A 20 -5.223 -7.316 5.419 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.989 -5.265 6.822 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.500 -7.743 7.730 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.323 -4.821 7.673 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.650 -5.943 6.367 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.717 -6.658 9.929 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.020 -7.034 9.546 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.618 -5.364 9.396 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.599 -5.704 7.825 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.964 -7.365 7.898 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.632 -6.226 9.225 1.00 0.00 H new ATOM 266 N GLU A 21 -2.767 -8.262 7.578 1.00 0.00 N ATOM 267 CA GLU A 21 -1.598 -8.950 8.113 1.00 0.00 C ATOM 268 C GLU A 21 -0.368 -8.685 7.250 1.00 0.00 C ATOM 269 O GLU A 21 0.650 -8.189 7.735 1.00 0.00 O ATOM 270 CB GLU A 21 -1.858 -10.455 8.200 1.00 0.00 C ATOM 271 CG GLU A 21 -2.862 -10.837 9.275 1.00 0.00 C ATOM 272 CD GLU A 21 -4.295 -10.768 8.787 1.00 0.00 C ATOM 273 OE1 GLU A 21 -4.657 -11.560 7.892 1.00 0.00 O ATOM 274 OE2 GLU A 21 -5.056 -9.921 9.301 1.00 0.00 O ATOM 0 H GLU A 21 -3.531 -8.879 7.303 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.409 -8.563 9.114 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.219 -10.809 7.235 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.916 -10.967 8.396 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.649 -11.848 9.623 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.742 -10.173 10.131 1.00 0.00 H new ATOM 281 N LEU A 22 -0.469 -9.019 5.968 1.00 0.00 N ATOM 282 CA LEU A 22 0.635 -8.818 5.036 1.00 0.00 C ATOM 283 C LEU A 22 1.371 -7.516 5.335 1.00 0.00 C ATOM 284 O LEU A 22 2.578 -7.412 5.123 1.00 0.00 O ATOM 285 CB LEU A 22 0.117 -8.806 3.596 1.00 0.00 C ATOM 286 CG LEU A 22 -0.133 -10.174 2.961 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.887 -10.023 1.649 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.181 -10.908 2.741 1.00 0.00 C ATOM 0 H LEU A 22 -1.304 -9.430 5.550 1.00 0.00 H new ATOM 0 HA LEU A 22 1.335 -9.645 5.157 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.814 -8.240 3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.834 -8.266 2.978 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.746 -10.764 3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.056 -11.007 1.211 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.846 -9.538 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.300 -9.415 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.984 -11.880 2.288 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.819 -10.322 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.684 -11.049 3.698 1.00 0.00 H new ATOM 300 N GLU A 23 0.634 -6.527 5.830 1.00 0.00 N ATOM 301 CA GLU A 23 1.218 -5.232 6.160 1.00 0.00 C ATOM 302 C GLU A 23 1.852 -5.258 7.548 1.00 0.00 C ATOM 303 O GLU A 23 3.054 -5.040 7.699 1.00 0.00 O ATOM 304 CB GLU A 23 0.153 -4.135 6.094 1.00 0.00 C ATOM 305 CG GLU A 23 -0.257 -3.769 4.677 1.00 0.00 C ATOM 306 CD GLU A 23 0.589 -2.654 4.095 1.00 0.00 C ATOM 307 OE1 GLU A 23 1.619 -2.308 4.712 1.00 0.00 O ATOM 308 OE2 GLU A 23 0.223 -2.129 3.023 1.00 0.00 O ATOM 0 H GLU A 23 -0.367 -6.597 6.011 1.00 0.00 H new ATOM 0 HA GLU A 23 1.997 -5.017 5.428 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.729 -4.463 6.645 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.530 -3.244 6.596 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.178 -4.650 4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.304 -3.466 4.672 1.00 0.00 H new ATOM 315 N LYS A 24 1.033 -5.526 8.560 1.00 0.00 N ATOM 316 CA LYS A 24 1.511 -5.582 9.936 1.00 0.00 C ATOM 317 C LYS A 24 2.829 -6.345 10.024 1.00 0.00 C ATOM 318 O LYS A 24 3.601 -6.165 10.966 1.00 0.00 O ATOM 319 CB LYS A 24 0.464 -6.244 10.835 1.00 0.00 C ATOM 320 CG LYS A 24 -0.878 -5.534 10.830 1.00 0.00 C ATOM 321 CD LYS A 24 -2.009 -6.477 11.204 1.00 0.00 C ATOM 322 CE LYS A 24 -2.017 -6.775 12.696 1.00 0.00 C ATOM 323 NZ LYS A 24 -2.615 -5.660 13.481 1.00 0.00 N ATOM 0 H LYS A 24 0.035 -5.708 8.453 1.00 0.00 H new ATOM 0 HA LYS A 24 1.680 -4.561 10.277 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.321 -7.276 10.513 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.844 -6.278 11.856 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.852 -4.700 11.531 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.065 -5.114 9.842 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.963 -6.035 10.915 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.907 -7.408 10.647 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.578 -7.691 12.880 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.997 -6.952 13.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.602 -5.902 14.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.064 -4.792 13.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.597 -5.507 13.174 1.00 0.00 H new ATOM 337 N LYS A 25 3.080 -7.198 9.037 1.00 0.00 N ATOM 338 CA LYS A 25 4.306 -7.987 9.000 1.00 0.00 C ATOM 339 C LYS A 25 5.459 -7.175 8.421 1.00 0.00 C ATOM 340 O LYS A 25 6.500 -7.014 9.058 1.00 0.00 O ATOM 341 CB LYS A 25 4.094 -9.256 8.171 1.00 0.00 C ATOM 342 CG LYS A 25 5.222 -10.265 8.305 1.00 0.00 C ATOM 343 CD LYS A 25 5.319 -10.809 9.720 1.00 0.00 C ATOM 344 CE LYS A 25 6.141 -12.088 9.770 1.00 0.00 C ATOM 345 NZ LYS A 25 5.864 -12.877 11.002 1.00 0.00 N ATOM 0 H LYS A 25 2.450 -7.361 8.251 1.00 0.00 H new ATOM 0 HA LYS A 25 4.560 -8.266 10.023 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.159 -9.726 8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.986 -8.981 7.122 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.060 -11.088 7.608 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.166 -9.795 8.029 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.771 -10.059 10.369 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.318 -11.003 10.106 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.921 -12.696 8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.202 -11.840 9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.443 -13.741 10.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.098 -12.306 11.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.857 -13.136 11.030 1.00 0.00 H new ATOM 359 N PHE A 26 5.267 -6.664 7.209 1.00 0.00 N ATOM 360 CA PHE A 26 6.292 -5.867 6.544 1.00 0.00 C ATOM 361 C PHE A 26 6.852 -4.806 7.486 1.00 0.00 C ATOM 362 O PHE A 26 8.064 -4.607 7.563 1.00 0.00 O ATOM 363 CB PHE A 26 5.717 -5.202 5.291 1.00 0.00 C ATOM 364 CG PHE A 26 6.551 -4.061 4.783 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.489 -2.816 5.388 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.398 -4.233 3.700 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.254 -1.765 4.922 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.167 -3.185 3.229 1.00 0.00 C ATOM 369 CZ PHE A 26 8.095 -1.950 3.842 1.00 0.00 C ATOM 0 H PHE A 26 4.411 -6.788 6.667 1.00 0.00 H new ATOM 0 HA PHE A 26 7.104 -6.533 6.253 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.621 -5.950 4.504 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.713 -4.839 5.510 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.835 -2.666 6.234 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.458 -5.198 3.218 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.195 -0.799 5.402 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.823 -3.332 2.383 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.695 -1.130 3.478 1.00 0.00 H new ATOM 379 N GLU A 27 5.960 -4.126 8.200 1.00 0.00 N ATOM 380 CA GLU A 27 6.365 -3.084 9.135 1.00 0.00 C ATOM 381 C GLU A 27 7.409 -3.609 10.116 1.00 0.00 C ATOM 382 O GLU A 27 8.453 -2.989 10.321 1.00 0.00 O ATOM 383 CB GLU A 27 5.150 -2.555 9.901 1.00 0.00 C ATOM 384 CG GLU A 27 3.979 -2.186 9.006 1.00 0.00 C ATOM 385 CD GLU A 27 4.347 -1.148 7.963 1.00 0.00 C ATOM 386 OE1 GLU A 27 5.110 -0.217 8.295 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.871 -1.267 6.814 1.00 0.00 O ATOM 0 H GLU A 27 4.953 -4.278 8.148 1.00 0.00 H new ATOM 0 HA GLU A 27 6.807 -2.269 8.562 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.825 -3.310 10.617 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.447 -1.678 10.476 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.611 -3.083 8.507 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.163 -1.805 9.620 1.00 0.00 H new ATOM 394 N THR A 28 7.120 -4.757 10.721 1.00 0.00 N ATOM 395 CA THR A 28 8.031 -5.366 11.682 1.00 0.00 C ATOM 396 C THR A 28 9.258 -5.944 10.986 1.00 0.00 C ATOM 397 O THR A 28 10.329 -6.049 11.582 1.00 0.00 O ATOM 398 CB THR A 28 7.337 -6.481 12.486 1.00 0.00 C ATOM 399 OG1 THR A 28 6.741 -7.430 11.593 1.00 0.00 O ATOM 400 CG2 THR A 28 6.272 -5.904 13.405 1.00 0.00 C ATOM 0 H THR A 28 6.261 -5.284 10.562 1.00 0.00 H new ATOM 0 HA THR A 28 8.343 -4.577 12.366 1.00 0.00 H new ATOM 0 HB THR A 28 8.089 -6.980 13.097 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.999 -7.219 10.671 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.796 -6.711 13.962 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.733 -5.204 14.102 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.522 -5.382 12.810 1.00 0.00 H new ATOM 408 N GLN A 29 9.093 -6.317 9.721 1.00 0.00 N ATOM 409 CA GLN A 29 10.189 -6.885 8.944 1.00 0.00 C ATOM 410 C GLN A 29 9.963 -6.675 7.450 1.00 0.00 C ATOM 411 O GLN A 29 9.069 -7.279 6.856 1.00 0.00 O ATOM 412 CB GLN A 29 10.335 -8.377 9.245 1.00 0.00 C ATOM 413 CG GLN A 29 11.762 -8.887 9.114 1.00 0.00 C ATOM 414 CD GLN A 29 11.838 -10.400 9.062 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.106 -11.095 9.768 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.727 -10.921 8.224 1.00 0.00 N ATOM 0 H GLN A 29 8.212 -6.236 9.213 1.00 0.00 H new ATOM 0 HA GLN A 29 11.108 -6.372 9.229 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.980 -8.572 10.257 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.693 -8.940 8.568 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.210 -8.473 8.211 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.352 -8.526 9.957 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.314 -10.309 7.657 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.823 -11.934 8.147 1.00 0.00 H new ATOM 425 N LYS A 30 10.777 -5.816 6.848 1.00 0.00 N ATOM 426 CA LYS A 30 10.668 -5.526 5.423 1.00 0.00 C ATOM 427 C LYS A 30 10.797 -6.802 4.598 1.00 0.00 C ATOM 428 O LYS A 30 10.222 -6.912 3.514 1.00 0.00 O ATOM 429 CB LYS A 30 11.744 -4.523 5.002 1.00 0.00 C ATOM 430 CG LYS A 30 11.767 -3.263 5.851 1.00 0.00 C ATOM 431 CD LYS A 30 10.653 -2.306 5.459 1.00 0.00 C ATOM 432 CE LYS A 30 10.479 -1.202 6.491 1.00 0.00 C ATOM 433 NZ LYS A 30 10.101 -1.744 7.825 1.00 0.00 N ATOM 0 H LYS A 30 11.521 -5.307 7.325 1.00 0.00 H new ATOM 0 HA LYS A 30 9.685 -5.093 5.239 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.720 -5.006 5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.583 -4.246 3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.665 -3.530 6.903 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.731 -2.766 5.740 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.875 -1.865 4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.719 -2.857 5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.407 -0.637 6.578 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.712 -0.505 6.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.638 -0.999 8.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.446 -2.542 7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.955 -2.070 8.322 1.00 0.00 H new ATOM 447 N TYR A 31 11.552 -7.763 5.116 1.00 0.00 N ATOM 448 CA TYR A 31 11.756 -9.031 4.426 1.00 0.00 C ATOM 449 C TYR A 31 11.406 -10.208 5.333 1.00 0.00 C ATOM 450 O TYR A 31 11.187 -10.038 6.533 1.00 0.00 O ATOM 451 CB TYR A 31 13.206 -9.151 3.954 1.00 0.00 C ATOM 452 CG TYR A 31 13.492 -8.394 2.677 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.607 -7.009 2.678 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.646 -9.063 1.469 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.867 -6.313 1.513 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.908 -8.375 0.300 1.00 0.00 C ATOM 457 CZ TYR A 31 14.017 -7.000 0.327 1.00 0.00 C ATOM 458 OH TYR A 31 14.277 -6.311 -0.835 1.00 0.00 O ATOM 0 H TYR A 31 12.033 -7.688 6.012 1.00 0.00 H new ATOM 0 HA TYR A 31 11.095 -9.054 3.560 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.866 -8.784 4.740 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.444 -10.204 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.491 -6.467 3.605 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.559 -10.139 1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.952 -5.237 1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.027 -8.911 -0.630 1.00 0.00 H new ATOM 0 HH TYR A 31 14.356 -6.943 -1.580 1.00 0.00 H new ATOM 468 N LEU A 32 11.355 -11.400 4.750 1.00 0.00 N ATOM 469 CA LEU A 32 11.033 -12.607 5.503 1.00 0.00 C ATOM 470 C LEU A 32 11.733 -13.824 4.908 1.00 0.00 C ATOM 471 O LEU A 32 11.580 -14.123 3.723 1.00 0.00 O ATOM 472 CB LEU A 32 9.520 -12.832 5.520 1.00 0.00 C ATOM 473 CG LEU A 32 8.681 -11.707 6.128 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.257 -11.756 5.595 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.687 -11.799 7.647 1.00 0.00 C ATOM 0 H LEU A 32 11.533 -11.557 3.758 1.00 0.00 H new ATOM 0 HA LEU A 32 11.386 -12.473 6.525 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.185 -12.995 4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.315 -13.750 6.072 1.00 0.00 H new ATOM 0 HG LEU A 32 9.123 -10.753 5.840 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.675 -10.948 6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.270 -11.641 4.511 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.805 -12.714 5.853 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.085 -10.991 8.063 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.270 -12.758 7.955 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.710 -11.714 8.013 1.00 0.00 H new ATOM 487 N SER A 33 12.499 -14.525 5.738 1.00 0.00 N ATOM 488 CA SER A 33 13.223 -15.710 5.293 1.00 0.00 C ATOM 489 C SER A 33 12.261 -16.769 4.765 1.00 0.00 C ATOM 490 O SER A 33 11.088 -16.818 5.136 1.00 0.00 O ATOM 491 CB SER A 33 14.055 -16.286 6.441 1.00 0.00 C ATOM 492 OG SER A 33 14.657 -15.254 7.203 1.00 0.00 O ATOM 0 H SER A 33 12.634 -14.293 6.722 1.00 0.00 H new ATOM 0 HA SER A 33 13.890 -15.415 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.420 -16.894 7.085 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.826 -16.944 6.041 1.00 0.00 H new ATOM 0 HG SER A 33 15.181 -15.648 7.931 1.00 0.00 H new ATOM 498 N PRO A 34 12.768 -17.639 3.879 1.00 0.00 N ATOM 499 CA PRO A 34 11.971 -18.714 3.280 1.00 0.00 C ATOM 500 C PRO A 34 11.178 -19.496 4.322 1.00 0.00 C ATOM 501 O PRO A 34 9.999 -19.802 4.138 1.00 0.00 O ATOM 502 CB PRO A 34 13.023 -19.612 2.625 1.00 0.00 C ATOM 503 CG PRO A 34 14.171 -18.706 2.341 1.00 0.00 C ATOM 504 CD PRO A 34 14.157 -17.639 3.392 1.00 0.00 C ATOM 0 HA PRO A 34 11.225 -18.330 2.584 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.316 -20.426 3.287 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.642 -20.066 1.711 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.111 -19.257 2.363 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.081 -18.269 1.347 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.861 -17.859 4.194 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.436 -16.669 2.980 1.00 0.00 H new ATOM 512 N PRO A 35 11.836 -19.827 5.443 1.00 0.00 N ATOM 513 CA PRO A 35 11.210 -20.576 6.536 1.00 0.00 C ATOM 514 C PRO A 35 9.851 -20.006 6.927 1.00 0.00 C ATOM 515 O PRO A 35 8.888 -20.748 7.114 1.00 0.00 O ATOM 516 CB PRO A 35 12.206 -20.421 7.688 1.00 0.00 C ATOM 517 CG PRO A 35 13.520 -20.192 7.024 1.00 0.00 C ATOM 518 CD PRO A 35 13.242 -19.494 5.729 1.00 0.00 C ATOM 0 HA PRO A 35 11.014 -21.612 6.260 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.938 -19.585 8.334 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.229 -21.313 8.314 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.171 -19.587 7.656 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.034 -21.137 6.850 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.388 -18.417 5.816 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.904 -19.843 4.937 1.00 0.00 H new ATOM 526 N GLU A 36 9.781 -18.684 7.047 1.00 0.00 N ATOM 527 CA GLU A 36 8.539 -18.015 7.415 1.00 0.00 C ATOM 528 C GLU A 36 7.630 -17.848 6.201 1.00 0.00 C ATOM 529 O GLU A 36 6.550 -18.436 6.134 1.00 0.00 O ATOM 530 CB GLU A 36 8.834 -16.649 8.038 1.00 0.00 C ATOM 531 CG GLU A 36 9.930 -16.683 9.090 1.00 0.00 C ATOM 532 CD GLU A 36 9.393 -16.957 10.482 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.582 -17.895 10.630 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.784 -16.234 11.421 1.00 0.00 O ATOM 0 H GLU A 36 10.570 -18.055 6.895 1.00 0.00 H new ATOM 0 HA GLU A 36 8.025 -18.637 8.148 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.121 -15.954 7.249 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.921 -16.260 8.489 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.657 -17.451 8.827 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.459 -15.730 9.090 1.00 0.00 H new ATOM 541 N ARG A 37 8.075 -17.042 5.243 1.00 0.00 N ATOM 542 CA ARG A 37 7.302 -16.795 4.032 1.00 0.00 C ATOM 543 C ARG A 37 6.530 -18.043 3.616 1.00 0.00 C ATOM 544 O ARG A 37 5.431 -17.953 3.068 1.00 0.00 O ATOM 545 CB ARG A 37 8.224 -16.350 2.895 1.00 0.00 C ATOM 546 CG ARG A 37 7.501 -15.619 1.775 1.00 0.00 C ATOM 547 CD ARG A 37 8.302 -15.650 0.482 1.00 0.00 C ATOM 548 NE ARG A 37 8.521 -17.013 0.006 1.00 0.00 N ATOM 549 CZ ARG A 37 9.308 -17.315 -1.020 1.00 0.00 C ATOM 550 NH1 ARG A 37 9.947 -16.356 -1.675 1.00 0.00 N ATOM 551 NH2 ARG A 37 9.457 -18.580 -1.394 1.00 0.00 N ATOM 0 H ARG A 37 8.967 -16.549 5.282 1.00 0.00 H new ATOM 0 HA ARG A 37 6.587 -16.000 4.243 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.999 -15.700 3.301 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.726 -17.225 2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.525 -16.076 1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.323 -14.585 2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.777 -15.079 -0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.264 -15.162 0.640 1.00 0.00 H new ATOM 0 HE ARG A 37 8.043 -17.775 0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.835 -15.383 -1.391 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.551 -16.591 -2.463 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.967 -19.321 -0.893 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.062 -18.811 -2.182 1.00 0.00 H new ATOM 565 N LYS A 38 7.112 -19.208 3.879 1.00 0.00 N ATOM 566 CA LYS A 38 6.480 -20.476 3.534 1.00 0.00 C ATOM 567 C LYS A 38 5.238 -20.714 4.386 1.00 0.00 C ATOM 568 O LYS A 38 4.162 -21.006 3.864 1.00 0.00 O ATOM 569 CB LYS A 38 7.468 -21.629 3.720 1.00 0.00 C ATOM 570 CG LYS A 38 8.467 -21.764 2.583 1.00 0.00 C ATOM 571 CD LYS A 38 9.695 -22.550 3.010 1.00 0.00 C ATOM 572 CE LYS A 38 10.317 -23.292 1.837 1.00 0.00 C ATOM 573 NZ LYS A 38 11.728 -23.679 2.112 1.00 0.00 N ATOM 0 H LYS A 38 8.022 -19.300 4.331 1.00 0.00 H new ATOM 0 HA LYS A 38 6.178 -20.430 2.488 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.011 -21.484 4.654 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.911 -22.561 3.816 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.992 -22.261 1.737 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.768 -20.773 2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.430 -21.872 3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.420 -23.262 3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.731 -24.185 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.280 -22.663 0.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.117 -24.182 1.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.293 -22.825 2.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.761 -24.300 2.945 1.00 0.00 H new ATOM 587 N ARG A 39 5.393 -20.586 5.700 1.00 0.00 N ATOM 588 CA ARG A 39 4.284 -20.788 6.624 1.00 0.00 C ATOM 589 C ARG A 39 3.232 -19.695 6.456 1.00 0.00 C ATOM 590 O ARG A 39 2.031 -19.969 6.464 1.00 0.00 O ATOM 591 CB ARG A 39 4.791 -20.805 8.067 1.00 0.00 C ATOM 592 CG ARG A 39 5.545 -22.073 8.432 1.00 0.00 C ATOM 593 CD ARG A 39 6.467 -21.850 9.621 1.00 0.00 C ATOM 594 NE ARG A 39 6.989 -23.106 10.152 1.00 0.00 N ATOM 595 CZ ARG A 39 7.867 -23.176 11.147 1.00 0.00 C ATOM 596 NH1 ARG A 39 8.318 -22.066 11.715 1.00 0.00 N ATOM 597 NH2 ARG A 39 8.295 -24.356 11.575 1.00 0.00 N ATOM 0 H ARG A 39 6.276 -20.343 6.148 1.00 0.00 H new ATOM 0 HA ARG A 39 3.824 -21.750 6.397 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.444 -19.946 8.224 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.943 -20.689 8.742 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.834 -22.866 8.665 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.129 -22.410 7.575 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.297 -21.210 9.321 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.925 -21.322 10.406 1.00 0.00 H new ATOM 0 HE ARG A 39 6.662 -23.978 9.736 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.991 -21.157 11.388 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.992 -22.121 12.479 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.950 -25.212 11.140 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.969 -24.408 12.339 1.00 0.00 H new ATOM 611 N LEU A 40 3.690 -18.458 6.306 1.00 0.00 N ATOM 612 CA LEU A 40 2.789 -17.323 6.137 1.00 0.00 C ATOM 613 C LEU A 40 1.823 -17.563 4.980 1.00 0.00 C ATOM 614 O LEU A 40 0.607 -17.484 5.148 1.00 0.00 O ATOM 615 CB LEU A 40 3.589 -16.043 5.891 1.00 0.00 C ATOM 616 CG LEU A 40 2.870 -14.731 6.208 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.626 -14.604 7.704 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.674 -13.545 5.694 1.00 0.00 C ATOM 0 H LEU A 40 4.680 -18.215 6.298 1.00 0.00 H new ATOM 0 HA LEU A 40 2.210 -17.211 7.053 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.501 -16.088 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.893 -16.024 4.844 1.00 0.00 H new ATOM 0 HG LEU A 40 1.904 -14.736 5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.114 -13.664 7.911 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.009 -15.436 8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.580 -14.620 8.231 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.148 -12.620 5.928 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.654 -13.536 6.171 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.797 -13.629 4.614 1.00 0.00 H new ATOM 630 N ALA A 41 2.374 -17.857 3.807 1.00 0.00 N ATOM 631 CA ALA A 41 1.562 -18.112 2.624 1.00 0.00 C ATOM 632 C ALA A 41 0.457 -19.119 2.924 1.00 0.00 C ATOM 633 O ALA A 41 -0.555 -19.173 2.224 1.00 0.00 O ATOM 634 CB ALA A 41 2.435 -18.609 1.481 1.00 0.00 C ATOM 0 H ALA A 41 3.380 -17.924 3.651 1.00 0.00 H new ATOM 0 HA ALA A 41 1.093 -17.174 2.327 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.815 -18.795 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.185 -17.855 1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.931 -19.533 1.777 1.00 0.00 H new ATOM 640 N LYS A 42 0.656 -19.916 3.968 1.00 0.00 N ATOM 641 CA LYS A 42 -0.324 -20.921 4.362 1.00 0.00 C ATOM 642 C LYS A 42 -1.295 -20.360 5.395 1.00 0.00 C ATOM 643 O LYS A 42 -2.462 -20.748 5.440 1.00 0.00 O ATOM 644 CB LYS A 42 0.381 -22.156 4.927 1.00 0.00 C ATOM 645 CG LYS A 42 -0.563 -23.151 5.580 1.00 0.00 C ATOM 646 CD LYS A 42 -1.202 -24.070 4.552 1.00 0.00 C ATOM 647 CE LYS A 42 -2.458 -24.730 5.100 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.610 -23.787 5.135 1.00 0.00 N ATOM 0 H LYS A 42 1.488 -19.885 4.557 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.890 -21.207 3.476 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.921 -22.655 4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.123 -21.837 5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.017 -23.746 6.312 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.341 -22.614 6.123 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.450 -23.500 3.657 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.487 -24.837 4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.713 -25.592 4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.263 -25.103 6.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.181 -23.967 5.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.257 -22.809 5.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.198 -23.925 4.288 1.00 0.00 H new ATOM 662 N MET A 43 -0.805 -19.443 6.224 1.00 0.00 N ATOM 663 CA MET A 43 -1.631 -18.826 7.255 1.00 0.00 C ATOM 664 C MET A 43 -2.628 -17.849 6.641 1.00 0.00 C ATOM 665 O MET A 43 -3.803 -17.829 7.011 1.00 0.00 O ATOM 666 CB MET A 43 -0.753 -18.102 8.277 1.00 0.00 C ATOM 667 CG MET A 43 -1.521 -17.128 9.156 1.00 0.00 C ATOM 668 SD MET A 43 -0.695 -16.813 10.728 1.00 0.00 S ATOM 669 CE MET A 43 0.589 -15.675 10.214 1.00 0.00 C ATOM 0 H MET A 43 0.159 -19.111 6.201 1.00 0.00 H new ATOM 0 HA MET A 43 -2.187 -19.616 7.760 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.262 -18.841 8.910 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.033 -17.561 7.750 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.650 -16.186 8.622 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.518 -17.525 9.347 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.739 -14.922 10.988 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.518 -16.222 10.055 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.292 -15.187 9.286 1.00 0.00 H new ATOM 679 N LEU A 44 -2.153 -17.039 5.701 1.00 0.00 N ATOM 680 CA LEU A 44 -3.004 -16.058 5.035 1.00 0.00 C ATOM 681 C LEU A 44 -3.599 -16.635 3.754 1.00 0.00 C ATOM 682 O LEU A 44 -4.258 -15.927 2.992 1.00 0.00 O ATOM 683 CB LEU A 44 -2.204 -14.794 4.715 1.00 0.00 C ATOM 684 CG LEU A 44 -1.416 -14.187 5.876 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.359 -13.224 5.358 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.354 -13.482 6.845 1.00 0.00 C ATOM 0 H LEU A 44 -1.184 -17.042 5.383 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.820 -15.803 5.710 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.507 -15.024 3.909 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.892 -14.039 4.335 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.913 -14.993 6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.192 -12.802 6.199 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.330 -13.758 4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.841 -12.421 4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.776 -13.056 7.665 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.885 -12.686 6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.073 -14.199 7.242 1.00 0.00 H new ATOM 698 N GLN A 45 -3.364 -17.923 3.525 1.00 0.00 N ATOM 699 CA GLN A 45 -3.879 -18.593 2.337 1.00 0.00 C ATOM 700 C GLN A 45 -3.384 -17.909 1.068 1.00 0.00 C ATOM 701 O GLN A 45 -4.108 -17.817 0.076 1.00 0.00 O ATOM 702 CB GLN A 45 -5.408 -18.610 2.358 1.00 0.00 C ATOM 703 CG GLN A 45 -5.996 -18.824 3.744 1.00 0.00 C ATOM 704 CD GLN A 45 -7.382 -19.436 3.702 1.00 0.00 C ATOM 705 OE1 GLN A 45 -7.577 -20.522 3.156 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.354 -18.741 4.281 1.00 0.00 N ATOM 0 H GLN A 45 -2.821 -18.523 4.146 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.511 -19.619 2.342 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.779 -17.667 1.957 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.763 -19.400 1.696 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.334 -19.472 4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.041 -17.869 4.267 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.147 -17.845 4.722 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.307 -19.103 4.285 1.00 0.00 H new ATOM 715 N LEU A 46 -2.145 -17.430 1.105 1.00 0.00 N ATOM 716 CA LEU A 46 -1.552 -16.753 -0.043 1.00 0.00 C ATOM 717 C LEU A 46 -0.506 -17.636 -0.715 1.00 0.00 C ATOM 718 O LEU A 46 -0.294 -18.780 -0.314 1.00 0.00 O ATOM 719 CB LEU A 46 -0.917 -15.431 0.391 1.00 0.00 C ATOM 720 CG LEU A 46 -1.840 -14.448 1.112 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.043 -13.280 1.672 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.928 -13.951 0.171 1.00 0.00 C ATOM 0 H LEU A 46 -1.532 -17.498 1.917 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.345 -16.549 -0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.074 -15.653 1.045 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.513 -14.938 -0.493 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.316 -14.968 1.943 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.717 -12.591 2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.301 -13.651 2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.539 -12.759 0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.576 -13.252 0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.470 -13.447 -0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.518 -14.797 -0.182 1.00 0.00 H new ATOM 734 N SER A 47 0.147 -17.096 -1.740 1.00 0.00 N ATOM 735 CA SER A 47 1.171 -17.836 -2.469 1.00 0.00 C ATOM 736 C SER A 47 2.558 -17.269 -2.182 1.00 0.00 C ATOM 737 O SER A 47 2.719 -16.065 -1.985 1.00 0.00 O ATOM 738 CB SER A 47 0.890 -17.791 -3.972 1.00 0.00 C ATOM 739 OG SER A 47 1.595 -18.813 -4.654 1.00 0.00 O ATOM 0 H SER A 47 -0.015 -16.149 -2.084 1.00 0.00 H new ATOM 0 HA SER A 47 1.144 -18.873 -2.133 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.180 -17.903 -4.148 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.179 -16.818 -4.370 1.00 0.00 H new ATOM 0 HG SER A 47 1.397 -18.763 -5.612 1.00 0.00 H new ATOM 745 N GLU A 48 3.557 -18.147 -2.162 1.00 0.00 N ATOM 746 CA GLU A 48 4.930 -17.734 -1.899 1.00 0.00 C ATOM 747 C GLU A 48 5.306 -16.523 -2.746 1.00 0.00 C ATOM 748 O GLU A 48 5.931 -15.580 -2.259 1.00 0.00 O ATOM 749 CB GLU A 48 5.895 -18.888 -2.181 1.00 0.00 C ATOM 750 CG GLU A 48 6.155 -19.774 -0.974 1.00 0.00 C ATOM 751 CD GLU A 48 7.059 -20.948 -1.296 1.00 0.00 C ATOM 752 OE1 GLU A 48 6.639 -21.823 -2.081 1.00 0.00 O ATOM 753 OE2 GLU A 48 8.187 -20.991 -0.762 1.00 0.00 O ATOM 0 H GLU A 48 3.441 -19.147 -2.325 1.00 0.00 H new ATOM 0 HA GLU A 48 5.004 -17.456 -0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.492 -19.498 -2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.843 -18.480 -2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.608 -19.178 -0.181 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.205 -20.146 -0.590 1.00 0.00 H new ATOM 760 N ARG A 49 4.922 -16.556 -4.018 1.00 0.00 N ATOM 761 CA ARG A 49 5.220 -15.462 -4.935 1.00 0.00 C ATOM 762 C ARG A 49 4.413 -14.217 -4.577 1.00 0.00 C ATOM 763 O ARG A 49 4.810 -13.097 -4.893 1.00 0.00 O ATOM 764 CB ARG A 49 4.921 -15.880 -6.376 1.00 0.00 C ATOM 765 CG ARG A 49 3.750 -16.840 -6.501 1.00 0.00 C ATOM 766 CD ARG A 49 3.204 -16.872 -7.920 1.00 0.00 C ATOM 767 NE ARG A 49 3.864 -17.887 -8.737 1.00 0.00 N ATOM 768 CZ ARG A 49 3.604 -18.076 -10.026 1.00 0.00 C ATOM 769 NH1 ARG A 49 2.704 -17.322 -10.641 1.00 0.00 N ATOM 770 NH2 ARG A 49 4.246 -19.020 -10.702 1.00 0.00 N ATOM 0 H ARG A 49 4.404 -17.328 -4.437 1.00 0.00 H new ATOM 0 HA ARG A 49 6.280 -15.225 -4.845 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.714 -14.989 -6.968 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.809 -16.346 -6.802 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.067 -17.841 -6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.959 -16.542 -5.812 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.132 -17.070 -7.892 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.336 -15.893 -8.381 1.00 0.00 H new ATOM 0 HE ARG A 49 4.563 -18.483 -8.294 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.209 -16.595 -10.125 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.506 -17.469 -11.631 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.940 -19.601 -10.232 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.046 -19.164 -11.692 1.00 0.00 H new ATOM 784 N GLN A 50 3.278 -14.424 -3.917 1.00 0.00 N ATOM 785 CA GLN A 50 2.415 -13.319 -3.518 1.00 0.00 C ATOM 786 C GLN A 50 2.980 -12.600 -2.297 1.00 0.00 C ATOM 787 O GLN A 50 2.869 -11.380 -2.175 1.00 0.00 O ATOM 788 CB GLN A 50 1.004 -13.829 -3.216 1.00 0.00 C ATOM 789 CG GLN A 50 0.161 -14.057 -4.460 1.00 0.00 C ATOM 790 CD GLN A 50 -1.180 -14.692 -4.148 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.246 -15.802 -3.618 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.258 -13.990 -4.476 1.00 0.00 N ATOM 0 H GLN A 50 2.935 -15.346 -3.648 1.00 0.00 H new ATOM 0 HA GLN A 50 2.369 -12.611 -4.345 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.076 -14.763 -2.659 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.498 -13.111 -2.570 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.001 -13.104 -4.964 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.709 -14.695 -5.153 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.157 -13.074 -4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.188 -14.366 -4.290 1.00 0.00 H new ATOM 801 N VAL A 51 3.586 -13.364 -1.394 1.00 0.00 N ATOM 802 CA VAL A 51 4.170 -12.801 -0.183 1.00 0.00 C ATOM 803 C VAL A 51 5.594 -12.316 -0.433 1.00 0.00 C ATOM 804 O VAL A 51 6.132 -11.513 0.330 1.00 0.00 O ATOM 805 CB VAL A 51 4.183 -13.828 0.964 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.804 -13.224 2.215 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.775 -14.328 1.247 1.00 0.00 C ATOM 0 H VAL A 51 3.685 -14.376 -1.479 1.00 0.00 H new ATOM 0 HA VAL A 51 3.546 -11.954 0.105 1.00 0.00 H new ATOM 0 HB VAL A 51 4.792 -14.679 0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.804 -13.964 3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.829 -12.919 2.002 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.224 -12.355 2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.803 -15.053 2.060 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.141 -13.488 1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.370 -14.802 0.353 1.00 0.00 H new ATOM 817 N LYS A 52 6.200 -12.808 -1.508 1.00 0.00 N ATOM 818 CA LYS A 52 7.562 -12.425 -1.862 1.00 0.00 C ATOM 819 C LYS A 52 7.564 -11.184 -2.749 1.00 0.00 C ATOM 820 O LYS A 52 8.491 -10.374 -2.699 1.00 0.00 O ATOM 821 CB LYS A 52 8.268 -13.578 -2.578 1.00 0.00 C ATOM 822 CG LYS A 52 8.088 -13.560 -4.086 1.00 0.00 C ATOM 823 CD LYS A 52 9.147 -12.707 -4.764 1.00 0.00 C ATOM 824 CE LYS A 52 9.435 -13.194 -6.176 1.00 0.00 C ATOM 825 NZ LYS A 52 10.171 -12.175 -6.975 1.00 0.00 N ATOM 0 H LYS A 52 5.769 -13.473 -2.150 1.00 0.00 H new ATOM 0 HA LYS A 52 8.099 -12.194 -0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.333 -13.540 -2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.891 -14.523 -2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.138 -14.578 -4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.098 -13.175 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.814 -11.670 -4.797 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.065 -12.729 -4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.020 -14.112 -6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.497 -13.438 -6.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.348 -12.545 -7.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.602 -11.307 -7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.078 -11.961 -6.513 1.00 0.00 H new ATOM 839 N THR A 53 6.521 -11.039 -3.560 1.00 0.00 N ATOM 840 CA THR A 53 6.403 -9.897 -4.457 1.00 0.00 C ATOM 841 C THR A 53 5.854 -8.677 -3.726 1.00 0.00 C ATOM 842 O THR A 53 6.426 -7.590 -3.798 1.00 0.00 O ATOM 843 CB THR A 53 5.491 -10.216 -5.657 1.00 0.00 C ATOM 844 OG1 THR A 53 6.190 -11.036 -6.600 1.00 0.00 O ATOM 845 CG2 THR A 53 5.023 -8.938 -6.336 1.00 0.00 C ATOM 0 H THR A 53 5.745 -11.699 -3.614 1.00 0.00 H new ATOM 0 HA THR A 53 7.407 -9.677 -4.821 1.00 0.00 H new ATOM 0 HB THR A 53 4.617 -10.753 -5.288 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.000 -11.980 -6.417 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.381 -9.189 -7.180 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.465 -8.331 -5.623 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.887 -8.377 -6.692 1.00 0.00 H new ATOM 853 N TRP A 54 4.743 -8.866 -3.023 1.00 0.00 N ATOM 854 CA TRP A 54 4.117 -7.780 -2.278 1.00 0.00 C ATOM 855 C TRP A 54 5.146 -7.033 -1.437 1.00 0.00 C ATOM 856 O TRP A 54 5.385 -5.843 -1.643 1.00 0.00 O ATOM 857 CB TRP A 54 3.005 -8.325 -1.380 1.00 0.00 C ATOM 858 CG TRP A 54 2.150 -7.252 -0.775 1.00 0.00 C ATOM 859 CD1 TRP A 54 1.004 -6.725 -1.298 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.376 -6.576 0.466 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.504 -5.761 -0.456 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.326 -5.651 0.633 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.361 -6.662 1.454 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.237 -4.820 1.747 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.271 -5.836 2.558 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.215 -4.926 2.698 1.00 0.00 C ATOM 0 H TRP A 54 4.258 -9.760 -2.953 1.00 0.00 H new ATOM 0 HA TRP A 54 3.686 -7.082 -2.995 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.374 -8.997 -1.962 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.451 -8.918 -0.581 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.557 -7.022 -2.235 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.343 -5.216 -0.617 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.178 -7.362 1.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.425 -4.117 1.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.028 -5.893 3.326 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.172 -4.296 3.574 1.00 0.00 H new ATOM 877 N PHE A 55 5.753 -7.738 -0.488 1.00 0.00 N ATOM 878 CA PHE A 55 6.756 -7.141 0.385 1.00 0.00 C ATOM 879 C PHE A 55 7.751 -6.309 -0.419 1.00 0.00 C ATOM 880 O PHE A 55 8.011 -5.150 -0.096 1.00 0.00 O ATOM 881 CB PHE A 55 7.497 -8.229 1.165 1.00 0.00 C ATOM 882 CG PHE A 55 6.762 -8.694 2.390 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.606 -9.449 2.275 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.228 -8.376 3.656 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.928 -9.879 3.400 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.554 -8.804 4.784 1.00 0.00 C ATOM 887 CZ PHE A 55 5.402 -9.555 4.656 1.00 0.00 C ATOM 0 H PHE A 55 5.567 -8.724 -0.304 1.00 0.00 H new ATOM 0 HA PHE A 55 6.244 -6.484 1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.669 -9.082 0.509 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.476 -7.851 1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.230 -9.704 1.295 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.127 -7.788 3.762 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.028 -10.468 3.297 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.928 -8.551 5.765 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.873 -9.888 5.537 1.00 0.00 H new