USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 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 Single : A 11 GLN :FLIP amide:sc= 0.47 F(o=-0.14,f=0.47) USER MOD Single : A 13 GLN :FLIP amide:sc= -1.55 F(o=-2.3!,f=-1.6) USER MOD Single : A 17 ASN : amide:sc= 0.434 K(o=0.43,f=-3.1!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.0415 F(o=-1.2!,f=-0.042) USER MOD Single : A 22 TYR OH : rot 61:sc= 1.32 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -26:sc= 1.3 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 136:sc= -0.461 (180deg=-2.53!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot -66:sc= -0.016 USER MOD Single : A 50 TYR OH : rot -155:sc= 0.05 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -0.988 -1.855 -4.159 1.00 0.00 N ATOM 161 CA GLN A 11 -0.187 -0.900 -3.410 1.00 0.00 C ATOM 162 C GLN A 11 -1.093 0.046 -2.612 1.00 0.00 C ATOM 163 O GLN A 11 -2.114 0.528 -3.103 1.00 0.00 O ATOM 164 CB GLN A 11 0.705 -0.074 -4.338 1.00 0.00 C ATOM 165 CG GLN A 11 2.147 -0.578 -4.429 1.00 0.00 C ATOM 166 CD GLN A 11 2.333 -1.841 -5.279 1.00 0.00 C ATOM 167 OE1 GLN A 11 3.490 -1.964 -5.893 1.00 0.00 O flip ATOM 168 NE2 GLN A 11 1.443 -2.687 -5.362 1.00 0.00 N flip ATOM 0 HA GLN A 11 0.446 -1.467 -2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.268 -0.072 -5.337 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.714 0.959 -3.991 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.769 0.216 -4.842 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.512 -0.778 -3.421 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.561 -2.550 -4.868 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.587 -3.526 -5.925 1.00 0.00 H new ATOM 177 N PHE A 12 -0.691 0.292 -1.379 1.00 0.00 N ATOM 178 CA PHE A 12 -1.423 1.146 -0.467 1.00 0.00 C ATOM 179 C PHE A 12 -0.552 2.293 -0.007 1.00 0.00 C ATOM 180 O PHE A 12 0.645 2.346 -0.281 1.00 0.00 O ATOM 181 CB PHE A 12 -1.891 0.352 0.760 1.00 0.00 C ATOM 182 CG PHE A 12 -3.251 -0.284 0.613 1.00 0.00 C ATOM 183 CD1 PHE A 12 -3.454 -1.336 -0.264 1.00 0.00 C ATOM 184 CD2 PHE A 12 -4.318 0.184 1.364 1.00 0.00 C ATOM 185 CE1 PHE A 12 -4.701 -1.923 -0.389 1.00 0.00 C ATOM 186 CE2 PHE A 12 -5.571 -0.391 1.248 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.763 -1.446 0.372 1.00 0.00 C ATOM 0 H PHE A 12 0.162 -0.100 -0.980 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.292 1.536 -0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.160 -0.428 0.972 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.907 1.017 1.623 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.630 -1.703 -0.857 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.169 1.007 2.047 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.849 -2.746 -1.073 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.395 -0.019 1.838 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.739 -1.899 0.280 1.00 0.00 H new ATOM 197 N GLN A 13 -1.167 3.207 0.708 1.00 0.00 N ATOM 198 CA GLN A 13 -0.492 4.347 1.294 1.00 0.00 C ATOM 199 C GLN A 13 -1.146 4.667 2.629 1.00 0.00 C ATOM 200 O GLN A 13 -2.333 4.359 2.825 1.00 0.00 O ATOM 201 CB GLN A 13 -0.541 5.559 0.362 1.00 0.00 C ATOM 202 CG GLN A 13 -1.950 6.043 0.029 1.00 0.00 C ATOM 203 CD GLN A 13 -1.982 7.090 -1.045 1.00 0.00 C ATOM 204 OE1 GLN A 13 -3.056 7.132 -1.811 1.00 0.00 O flip ATOM 205 NE2 GLN A 13 -1.021 7.859 -1.221 1.00 0.00 N flip ATOM 0 H GLN A 13 -2.168 3.180 0.903 1.00 0.00 H new ATOM 0 HA GLN A 13 0.559 4.103 1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.012 6.378 0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.027 5.309 -0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.554 5.192 -0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.411 6.445 0.931 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.204 7.802 -0.612 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.049 8.546 -1.974 1.00 0.00 H new ATOM 214 N VAL A 14 -0.415 5.254 3.550 1.00 0.00 N ATOM 215 CA VAL A 14 -0.983 5.582 4.849 1.00 0.00 C ATOM 216 C VAL A 14 -1.478 7.015 4.848 1.00 0.00 C ATOM 217 O VAL A 14 -0.765 7.927 4.423 1.00 0.00 O ATOM 218 CB VAL A 14 0.047 5.385 5.987 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.562 5.725 7.334 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.592 3.974 5.979 1.00 0.00 C ATOM 0 H VAL A 14 0.564 5.514 3.431 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.817 4.904 5.030 1.00 0.00 H new ATOM 0 HB VAL A 14 0.878 6.069 5.814 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.182 5.578 8.117 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.888 6.765 7.334 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.418 5.076 7.521 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.314 3.858 6.787 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.226 3.267 6.119 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.081 3.778 5.025 1.00 0.00 H new ATOM 230 N VAL A 15 -2.706 7.194 5.279 1.00 0.00 N ATOM 231 CA VAL A 15 -3.254 8.541 5.377 1.00 0.00 C ATOM 232 C VAL A 15 -3.518 8.889 6.826 1.00 0.00 C ATOM 233 O VAL A 15 -3.922 8.036 7.629 1.00 0.00 O ATOM 234 CB VAL A 15 -4.563 8.690 4.560 1.00 0.00 C ATOM 235 CG1 VAL A 15 -4.298 8.522 3.069 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.628 7.702 5.026 1.00 0.00 C ATOM 0 H VAL A 15 -3.338 6.446 5.563 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.517 9.227 4.960 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.941 9.698 4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.233 8.631 2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.591 9.282 2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.881 7.532 2.883 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.532 7.834 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.259 6.684 4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.855 7.881 6.077 1.00 0.00 H new ATOM 246 N VAL A 16 -3.248 10.134 7.178 1.00 0.00 N ATOM 247 CA VAL A 16 -3.404 10.581 8.541 1.00 0.00 C ATOM 248 C VAL A 16 -4.385 11.751 8.613 1.00 0.00 C ATOM 249 O VAL A 16 -4.391 12.632 7.761 1.00 0.00 O ATOM 250 CB VAL A 16 -2.044 10.993 9.150 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.437 12.205 8.451 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.180 11.241 10.648 1.00 0.00 C ATOM 0 H VAL A 16 -2.919 10.852 6.532 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.803 9.749 9.121 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.357 10.161 8.993 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.483 12.454 8.916 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.278 11.975 7.397 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.116 13.053 8.539 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.212 11.530 11.058 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.901 12.040 10.821 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.524 10.330 11.138 1.00 0.00 H new ATOM 262 N ASN A 17 -5.247 11.728 9.618 1.00 0.00 N ATOM 263 CA ASN A 17 -6.170 12.823 9.849 1.00 0.00 C ATOM 264 C ASN A 17 -5.490 13.814 10.801 1.00 0.00 C ATOM 265 O ASN A 17 -4.507 13.444 11.437 1.00 0.00 O ATOM 266 CB ASN A 17 -7.499 12.319 10.438 1.00 0.00 C ATOM 267 CG ASN A 17 -8.542 13.426 10.526 1.00 0.00 C ATOM 268 OD1 ASN A 17 -8.543 14.351 9.715 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.434 13.342 11.504 1.00 0.00 N ATOM 0 H ASN A 17 -5.325 10.961 10.286 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.412 13.311 8.905 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.884 11.507 9.821 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.322 11.908 11.432 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.152 14.060 11.602 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.402 12.560 12.158 1.00 0.00 H new ATOM 276 N HIS A 18 -6.007 15.028 10.902 1.00 0.00 N ATOM 277 CA HIS A 18 -5.369 16.052 11.737 1.00 0.00 C ATOM 278 C HIS A 18 -5.594 15.774 13.221 1.00 0.00 C ATOM 279 O HIS A 18 -5.394 16.640 14.066 1.00 0.00 O ATOM 280 CB HIS A 18 -5.854 17.447 11.354 1.00 0.00 C ATOM 281 CG HIS A 18 -5.263 17.963 10.074 1.00 0.00 C ATOM 282 ND1 HIS A 18 -3.962 18.391 9.967 1.00 0.00 N ATOM 283 CD2 HIS A 18 -5.800 18.089 8.839 1.00 0.00 C ATOM 284 CE1 HIS A 18 -3.719 18.759 8.723 1.00 0.00 C ATOM 285 NE2 HIS A 18 -4.817 18.583 8.023 1.00 0.00 N ATOM 0 H HIS A 18 -6.856 15.333 10.426 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.295 16.011 11.556 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.940 17.431 11.262 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.612 18.140 12.160 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.812 17.846 8.551 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.781 19.139 8.346 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.921 18.783 7.028 1.00 0.00 H new ATOM 294 N GLU A 19 -6.001 14.560 13.538 1.00 0.00 N ATOM 295 CA GLU A 19 -6.062 14.071 14.907 1.00 0.00 C ATOM 296 C GLU A 19 -4.869 13.166 15.138 1.00 0.00 C ATOM 297 O GLU A 19 -4.751 12.526 16.196 1.00 0.00 O ATOM 298 CB GLU A 19 -7.340 13.277 15.134 1.00 0.00 C ATOM 299 CG GLU A 19 -8.613 13.989 14.755 1.00 0.00 C ATOM 300 CD GLU A 19 -9.820 13.098 14.863 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.035 12.263 13.958 1.00 0.00 O ATOM 302 OE2 GLU A 19 -10.556 13.219 15.854 1.00 0.00 O ATOM 0 H GLU A 19 -6.303 13.875 12.845 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.051 14.915 15.596 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.278 12.349 14.565 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.396 13.002 16.187 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.747 14.858 15.400 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.529 14.360 13.734 1.00 0.00 H new ATOM 309 N GLU A 20 -3.999 13.093 14.141 1.00 0.00 N ATOM 310 CA GLU A 20 -2.906 12.152 14.101 1.00 0.00 C ATOM 311 C GLU A 20 -3.497 10.743 14.051 1.00 0.00 C ATOM 312 O GLU A 20 -3.036 9.814 14.727 1.00 0.00 O ATOM 313 CB GLU A 20 -1.966 12.335 15.302 1.00 0.00 C ATOM 314 CG GLU A 20 -0.565 11.787 15.082 1.00 0.00 C ATOM 315 CD GLU A 20 0.088 12.388 13.852 1.00 0.00 C ATOM 316 OE1 GLU A 20 -0.036 13.610 13.649 1.00 0.00 O ATOM 317 OE2 GLU A 20 0.736 11.641 13.089 1.00 0.00 O ATOM 0 H GLU A 20 -4.040 13.702 13.324 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.298 12.324 13.213 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.896 13.397 15.537 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.404 11.844 16.171 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.049 11.996 15.958 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.611 10.703 14.976 1.00 0.00 H new ATOM 324 N GLN A 21 -4.544 10.602 13.246 1.00 0.00 N ATOM 325 CA GLN A 21 -5.279 9.358 13.096 1.00 0.00 C ATOM 326 C GLN A 21 -4.736 8.573 11.915 1.00 0.00 C ATOM 327 O GLN A 21 -4.746 9.072 10.801 1.00 0.00 O ATOM 328 CB GLN A 21 -6.759 9.646 12.876 1.00 0.00 C ATOM 329 CG GLN A 21 -7.631 8.404 12.745 1.00 0.00 C ATOM 330 CD GLN A 21 -7.813 7.674 14.064 1.00 0.00 C ATOM 331 OE1 GLN A 21 -7.885 8.424 15.159 1.00 0.00 O flip ATOM 332 NE2 GLN A 21 -7.919 6.449 14.106 1.00 0.00 N flip ATOM 0 H GLN A 21 -4.909 11.362 12.672 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.159 8.771 14.006 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.127 10.247 13.708 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.869 10.249 11.974 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.608 8.690 12.355 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.184 7.726 12.018 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.859 5.902 13.247 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.067 5.980 15.000 1.00 0.00 H new ATOM 341 N TYR A 22 -4.254 7.372 12.164 1.00 0.00 N ATOM 342 CA TYR A 22 -3.622 6.578 11.131 1.00 0.00 C ATOM 343 C TYR A 22 -4.604 5.596 10.491 1.00 0.00 C ATOM 344 O TYR A 22 -5.304 4.865 11.184 1.00 0.00 O ATOM 345 CB TYR A 22 -2.414 5.818 11.683 1.00 0.00 C ATOM 346 CG TYR A 22 -1.353 6.729 12.260 1.00 0.00 C ATOM 347 CD1 TYR A 22 -0.527 7.499 11.436 1.00 0.00 C ATOM 348 CD2 TYR A 22 -1.199 6.856 13.638 1.00 0.00 C ATOM 349 CE1 TYR A 22 0.427 8.333 11.967 1.00 0.00 C ATOM 350 CE2 TYR A 22 -0.245 7.697 14.163 1.00 0.00 C ATOM 351 CZ TYR A 22 0.572 8.421 13.334 1.00 0.00 C ATOM 352 OH TYR A 22 1.512 9.264 13.872 1.00 0.00 O ATOM 0 H TYR A 22 -4.289 6.923 13.079 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.282 7.271 10.361 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.750 5.126 12.455 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.975 5.218 10.886 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.641 7.437 10.364 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.835 6.289 14.301 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.060 8.917 11.316 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.139 7.787 15.234 1.00 0.00 H new ATOM 0 HH TYR A 22 1.310 10.187 13.613 1.00 0.00 H new ATOM 362 N SER A 23 -4.659 5.627 9.163 1.00 0.00 N ATOM 363 CA SER A 23 -5.489 4.711 8.397 1.00 0.00 C ATOM 364 C SER A 23 -4.808 4.434 7.069 1.00 0.00 C ATOM 365 O SER A 23 -3.820 5.083 6.726 1.00 0.00 O ATOM 366 CB SER A 23 -6.874 5.302 8.194 1.00 0.00 C ATOM 367 OG SER A 23 -7.797 4.293 7.769 1.00 0.00 O ATOM 0 H SER A 23 -4.130 6.286 8.592 1.00 0.00 H new ATOM 0 HA SER A 23 -5.610 3.772 8.938 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.222 5.753 9.123 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.830 6.098 7.451 1.00 0.00 H new ATOM 0 HG SER A 23 -8.684 4.692 7.645 1.00 0.00 H new ATOM 373 N ILE A 24 -5.310 3.472 6.315 1.00 0.00 N ATOM 374 CA ILE A 24 -4.674 3.101 5.056 1.00 0.00 C ATOM 375 C ILE A 24 -5.628 3.321 3.895 1.00 0.00 C ATOM 376 O ILE A 24 -6.848 3.230 4.049 1.00 0.00 O ATOM 377 CB ILE A 24 -4.206 1.633 5.050 1.00 0.00 C ATOM 378 CG1 ILE A 24 -5.380 0.688 5.311 1.00 0.00 C ATOM 379 CG2 ILE A 24 -3.099 1.410 6.079 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.039 -0.768 5.137 1.00 0.00 C ATOM 0 H ILE A 24 -6.147 2.937 6.546 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.797 3.739 4.947 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.802 1.413 4.062 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.744 0.847 6.326 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.197 0.943 4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.785 0.366 6.056 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.249 2.050 5.843 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.472 1.655 7.074 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.921 -1.375 5.339 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.704 -0.944 4.115 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.244 -1.041 5.831 1.00 0.00 H new ATOM 392 N TRP A 25 -5.068 3.637 2.734 1.00 0.00 N ATOM 393 CA TRP A 25 -5.856 3.921 1.539 1.00 0.00 C ATOM 394 C TRP A 25 -5.083 3.456 0.306 1.00 0.00 C ATOM 395 O TRP A 25 -3.862 3.596 0.254 1.00 0.00 O ATOM 396 CB TRP A 25 -6.142 5.419 1.476 1.00 0.00 C ATOM 397 CG TRP A 25 -7.131 5.819 0.418 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.879 6.500 -0.746 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.539 5.569 0.432 1.00 0.00 C ATOM 400 NE1 TRP A 25 -8.043 6.688 -1.445 1.00 0.00 N ATOM 401 CE2 TRP A 25 -9.075 6.118 -0.752 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.406 4.924 1.319 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.439 6.049 -1.060 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.745 4.840 1.018 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.253 5.403 -0.155 1.00 0.00 C ATOM 0 H TRP A 25 -4.060 3.704 2.593 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.806 3.387 1.572 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.515 5.746 2.447 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.206 5.948 1.299 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.905 6.839 -1.065 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.126 7.174 -2.338 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -9.027 4.495 2.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.835 6.483 -1.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.413 4.332 1.698 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.311 5.330 -0.358 1.00 0.00 H new ATOM 416 N PRO A 26 -5.763 2.834 -0.681 1.00 0.00 N ATOM 417 CA PRO A 26 -5.138 2.441 -1.951 1.00 0.00 C ATOM 418 C PRO A 26 -4.464 3.621 -2.649 1.00 0.00 C ATOM 419 O PRO A 26 -5.070 4.677 -2.803 1.00 0.00 O ATOM 420 CB PRO A 26 -6.303 1.922 -2.783 1.00 0.00 C ATOM 421 CG PRO A 26 -7.314 1.497 -1.785 1.00 0.00 C ATOM 422 CD PRO A 26 -7.180 2.456 -0.633 1.00 0.00 C ATOM 0 HA PRO A 26 -4.348 1.704 -1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.697 2.697 -3.441 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -5.998 1.090 -3.417 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.318 1.530 -2.207 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.138 0.471 -1.462 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.833 3.321 -0.750 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.440 1.986 0.315 1.00 0.00 H new ATOM 430 N GLU A 27 -3.227 3.432 -3.109 1.00 0.00 N ATOM 431 CA GLU A 27 -2.465 4.512 -3.705 1.00 0.00 C ATOM 432 C GLU A 27 -3.021 4.893 -5.072 1.00 0.00 C ATOM 433 O GLU A 27 -2.850 6.029 -5.531 1.00 0.00 O ATOM 434 CB GLU A 27 -0.984 4.135 -3.811 1.00 0.00 C ATOM 435 CG GLU A 27 -0.113 5.252 -4.359 1.00 0.00 C ATOM 436 CD GLU A 27 1.335 4.850 -4.482 1.00 0.00 C ATOM 437 OE1 GLU A 27 1.673 4.093 -5.418 1.00 0.00 O ATOM 438 OE2 GLU A 27 2.146 5.309 -3.636 1.00 0.00 O ATOM 0 H GLU A 27 -2.737 2.538 -3.077 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.555 5.381 -3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.618 3.850 -2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.885 3.259 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.487 5.553 -5.338 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.191 6.122 -3.707 1.00 0.00 H new ATOM 445 N TYR A 28 -3.676 3.949 -5.727 1.00 0.00 N ATOM 446 CA TYR A 28 -4.248 4.201 -7.044 1.00 0.00 C ATOM 447 C TYR A 28 -5.351 5.239 -6.963 1.00 0.00 C ATOM 448 O TYR A 28 -5.618 5.974 -7.924 1.00 0.00 O ATOM 449 CB TYR A 28 -4.834 2.921 -7.629 1.00 0.00 C ATOM 450 CG TYR A 28 -3.982 1.697 -7.420 1.00 0.00 C ATOM 451 CD1 TYR A 28 -4.131 0.923 -6.285 1.00 0.00 C ATOM 452 CD2 TYR A 28 -3.038 1.315 -8.355 1.00 0.00 C ATOM 453 CE1 TYR A 28 -3.369 -0.210 -6.090 1.00 0.00 C ATOM 454 CE2 TYR A 28 -2.256 0.182 -8.169 1.00 0.00 C ATOM 455 CZ TYR A 28 -2.426 -0.575 -7.033 1.00 0.00 C ATOM 456 OH TYR A 28 -1.674 -1.709 -6.846 1.00 0.00 O ATOM 0 H TYR A 28 -3.826 3.004 -5.372 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.445 4.567 -7.684 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.814 2.748 -7.184 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.990 3.062 -8.698 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.856 1.210 -5.538 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.906 1.909 -9.247 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.509 -0.810 -5.203 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.522 -0.102 -8.909 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.608 -1.903 -5.888 1.00 0.00 H new ATOM 466 N LYS A 29 -5.990 5.311 -5.802 1.00 0.00 N ATOM 467 CA LYS A 29 -7.127 6.189 -5.606 1.00 0.00 C ATOM 468 C LYS A 29 -6.659 7.492 -4.972 1.00 0.00 C ATOM 469 O LYS A 29 -5.700 7.500 -4.198 1.00 0.00 O ATOM 470 CB LYS A 29 -8.194 5.536 -4.717 1.00 0.00 C ATOM 471 CG LYS A 29 -9.060 4.485 -5.426 1.00 0.00 C ATOM 472 CD LYS A 29 -8.250 3.308 -5.916 1.00 0.00 C ATOM 473 CE LYS A 29 -9.138 2.241 -6.539 1.00 0.00 C ATOM 474 NZ LYS A 29 -8.358 1.165 -7.174 1.00 0.00 N ATOM 0 H LYS A 29 -5.734 4.766 -4.979 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.575 6.387 -6.579 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.701 5.067 -3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.844 6.316 -4.320 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.832 4.132 -4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.570 4.948 -6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.519 3.648 -6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.691 2.878 -5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.783 1.814 -5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.789 2.702 -7.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.006 0.462 -7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.761 1.566 -7.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.755 0.706 -6.461 1.00 0.00 H new ATOM 488 N GLU A 30 -7.337 8.583 -5.309 1.00 0.00 N ATOM 489 CA GLU A 30 -7.042 9.870 -4.706 1.00 0.00 C ATOM 490 C GLU A 30 -7.447 9.842 -3.236 1.00 0.00 C ATOM 491 O GLU A 30 -8.455 9.225 -2.890 1.00 0.00 O ATOM 492 CB GLU A 30 -7.801 10.966 -5.449 1.00 0.00 C ATOM 493 CG GLU A 30 -7.595 12.362 -4.898 1.00 0.00 C ATOM 494 CD GLU A 30 -8.333 13.415 -5.688 1.00 0.00 C ATOM 495 OE1 GLU A 30 -9.576 13.396 -5.668 1.00 0.00 O ATOM 496 OE2 GLU A 30 -7.687 14.251 -6.348 1.00 0.00 O ATOM 0 H GLU A 30 -8.092 8.599 -5.995 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.974 10.077 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.497 10.954 -6.496 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.866 10.733 -5.424 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.929 12.392 -3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.530 12.594 -4.897 1.00 0.00 H new ATOM 503 N ILE A 31 -6.677 10.496 -2.381 1.00 0.00 N ATOM 504 CA ILE A 31 -6.968 10.544 -0.960 1.00 0.00 C ATOM 505 C ILE A 31 -8.214 11.383 -0.698 1.00 0.00 C ATOM 506 O ILE A 31 -8.322 12.500 -1.196 1.00 0.00 O ATOM 507 CB ILE A 31 -5.770 11.140 -0.167 1.00 0.00 C ATOM 508 CG1 ILE A 31 -4.514 10.291 -0.406 1.00 0.00 C ATOM 509 CG2 ILE A 31 -6.087 11.248 1.315 1.00 0.00 C ATOM 510 CD1 ILE A 31 -3.270 10.887 0.222 1.00 0.00 C ATOM 0 H ILE A 31 -5.836 11.006 -2.653 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.142 9.522 -0.622 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.583 12.151 -0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.675 9.291 -0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.356 10.180 -1.479 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.230 11.668 1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.952 11.896 1.456 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.307 10.257 1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.415 10.242 0.019 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.087 11.875 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.412 10.973 1.299 1.00 0.00 H new ATOM 522 N PRO A 32 -9.171 10.842 0.079 1.00 0.00 N ATOM 523 CA PRO A 32 -10.400 11.563 0.449 1.00 0.00 C ATOM 524 C PRO A 32 -10.130 12.890 1.142 1.00 0.00 C ATOM 525 O PRO A 32 -9.119 13.044 1.849 1.00 0.00 O ATOM 526 CB PRO A 32 -11.103 10.608 1.416 1.00 0.00 C ATOM 527 CG PRO A 32 -10.546 9.264 1.094 1.00 0.00 C ATOM 528 CD PRO A 32 -9.127 9.484 0.653 1.00 0.00 C ATOM 0 HA PRO A 32 -10.984 11.818 -0.435 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.907 10.880 2.453 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.184 10.631 1.279 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.584 8.610 1.965 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.126 8.782 0.307 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.429 9.420 1.488 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.812 8.744 -0.083 1.00 0.00 H new ATOM 536 N GLN A 33 -11.021 13.847 0.927 1.00 0.00 N ATOM 537 CA GLN A 33 -10.866 15.179 1.485 1.00 0.00 C ATOM 538 C GLN A 33 -10.939 15.129 2.997 1.00 0.00 C ATOM 539 O GLN A 33 -11.929 14.664 3.563 1.00 0.00 O ATOM 540 CB GLN A 33 -11.932 16.108 0.924 1.00 0.00 C ATOM 541 CG GLN A 33 -11.697 16.507 -0.531 1.00 0.00 C ATOM 542 CD GLN A 33 -12.809 17.375 -1.074 1.00 0.00 C ATOM 543 OE1 GLN A 33 -13.769 16.882 -1.673 1.00 0.00 O ATOM 544 NE2 GLN A 33 -12.701 18.691 -0.863 1.00 0.00 N ATOM 0 H GLN A 33 -11.864 13.723 0.366 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.887 15.567 1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.904 15.622 1.005 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.974 17.009 1.536 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.750 17.041 -0.611 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.609 15.609 -1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.893 19.063 -0.364 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.427 19.323 -1.201 1.00 0.00 H new ATOM 553 N GLY A 34 -9.885 15.580 3.651 1.00 0.00 N ATOM 554 CA GLY A 34 -9.862 15.575 5.095 1.00 0.00 C ATOM 555 C GLY A 34 -8.676 14.808 5.635 1.00 0.00 C ATOM 556 O GLY A 34 -8.270 14.995 6.780 1.00 0.00 O ATOM 0 H GLY A 34 -9.044 15.950 3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.829 16.601 5.462 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.784 15.132 5.472 1.00 0.00 H new ATOM 560 N TRP A 35 -8.124 13.936 4.796 1.00 0.00 N ATOM 561 CA TRP A 35 -6.965 13.144 5.182 1.00 0.00 C ATOM 562 C TRP A 35 -5.716 13.679 4.500 1.00 0.00 C ATOM 563 O TRP A 35 -5.787 14.287 3.430 1.00 0.00 O ATOM 564 CB TRP A 35 -7.171 11.680 4.787 1.00 0.00 C ATOM 565 CG TRP A 35 -8.305 11.007 5.487 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.626 10.990 5.122 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.230 10.238 6.706 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.370 10.268 6.020 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.542 9.784 6.991 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.188 9.896 7.567 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -9.819 9.025 8.132 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.459 9.114 8.670 1.00 0.00 C ATOM 573 CH2 TRP A 35 -8.770 8.693 8.944 1.00 0.00 C ATOM 0 H TRP A 35 -8.460 13.762 3.849 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.844 13.212 6.263 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.341 11.627 3.712 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.254 11.128 4.993 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -10.027 11.479 4.246 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.378 10.117 5.970 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.182 10.239 7.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.826 8.712 8.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.655 8.823 9.329 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -8.955 8.090 9.821 1.00 0.00 H new ATOM 584 N ARG A 36 -4.563 13.429 5.105 1.00 0.00 N ATOM 585 CA ARG A 36 -3.293 13.853 4.541 1.00 0.00 C ATOM 586 C ARG A 36 -2.377 12.657 4.407 1.00 0.00 C ATOM 587 O ARG A 36 -2.413 11.745 5.230 1.00 0.00 O ATOM 588 CB ARG A 36 -2.654 14.926 5.429 1.00 0.00 C ATOM 589 CG ARG A 36 -1.357 15.527 4.869 1.00 0.00 C ATOM 590 CD ARG A 36 -1.600 16.436 3.672 1.00 0.00 C ATOM 591 NE ARG A 36 -2.145 15.739 2.517 1.00 0.00 N ATOM 592 CZ ARG A 36 -1.440 15.385 1.441 1.00 0.00 C ATOM 593 NH1 ARG A 36 -0.140 15.676 1.384 1.00 0.00 N ATOM 594 NH2 ARG A 36 -2.046 14.788 0.433 1.00 0.00 N ATOM 0 H ARG A 36 -4.483 12.931 5.992 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.460 14.283 3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.375 15.729 5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.446 14.493 6.407 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.855 16.093 5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.684 14.721 4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.285 17.232 3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.661 16.912 3.390 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.137 15.504 2.531 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.308 16.165 2.159 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.407 15.409 0.565 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.047 14.600 0.479 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.513 14.515 -0.393 1.00 0.00 H new ATOM 608 N ALA A 37 -1.579 12.644 3.345 1.00 0.00 N ATOM 609 CA ALA A 37 -0.678 11.525 3.094 1.00 0.00 C ATOM 610 C ALA A 37 0.426 11.469 4.145 1.00 0.00 C ATOM 611 O ALA A 37 1.086 12.460 4.421 1.00 0.00 O ATOM 612 CB ALA A 37 -0.070 11.655 1.693 1.00 0.00 C ATOM 0 H ALA A 37 -1.537 13.389 2.649 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.249 10.599 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.603 10.817 1.509 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.866 11.651 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.487 12.589 1.623 1.00 0.00 H new ATOM 618 N ALA A 38 0.622 10.282 4.699 1.00 0.00 N ATOM 619 CA ALA A 38 1.689 10.058 5.662 1.00 0.00 C ATOM 620 C ALA A 38 2.716 9.119 5.048 1.00 0.00 C ATOM 621 O ALA A 38 2.416 7.981 4.765 1.00 0.00 O ATOM 622 CB ALA A 38 1.133 9.469 6.950 1.00 0.00 C ATOM 0 H ALA A 38 0.055 9.458 4.498 1.00 0.00 H new ATOM 0 HA ALA A 38 2.163 11.009 5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.946 9.309 7.658 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.407 10.158 7.382 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.647 8.518 6.735 1.00 0.00 H new ATOM 628 N GLY A 39 3.898 9.678 4.792 1.00 0.00 N ATOM 629 CA GLY A 39 4.982 8.959 4.106 1.00 0.00 C ATOM 630 C GLY A 39 5.170 7.510 4.507 1.00 0.00 C ATOM 631 O GLY A 39 5.936 7.194 5.405 1.00 0.00 O ATOM 0 H GLY A 39 4.135 10.636 5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.796 8.998 3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.916 9.490 4.287 1.00 0.00 H new ATOM 635 N LYS A 40 4.443 6.628 3.830 1.00 0.00 N ATOM 636 CA LYS A 40 4.608 5.205 3.948 1.00 0.00 C ATOM 637 C LYS A 40 3.765 4.544 2.859 1.00 0.00 C ATOM 638 O LYS A 40 2.535 4.408 3.031 1.00 0.00 O ATOM 639 CB LYS A 40 4.186 4.709 5.330 1.00 0.00 C ATOM 640 CG LYS A 40 4.689 3.312 5.651 1.00 0.00 C ATOM 641 CD LYS A 40 6.193 3.294 5.884 1.00 0.00 C ATOM 642 CE LYS A 40 6.679 1.933 6.352 1.00 0.00 C ATOM 643 NZ LYS A 40 8.130 1.951 6.631 1.00 0.00 N ATOM 0 H LYS A 40 3.711 6.899 3.174 1.00 0.00 H new ATOM 0 HA LYS A 40 5.660 4.946 3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.556 5.402 6.085 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.098 4.719 5.394 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.179 2.937 6.538 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.440 2.638 4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.706 3.565 4.961 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.454 4.048 6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.137 1.640 7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.462 1.184 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.434 1.009 6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.647 2.208 5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.332 2.649 7.375 1.00 0.00 H new ATOM 657 N SER A 41 4.385 4.185 1.767 1.00 0.00 N ATOM 658 CA SER A 41 3.647 3.607 0.659 1.00 0.00 C ATOM 659 C SER A 41 4.323 2.326 0.176 1.00 0.00 C ATOM 660 O SER A 41 5.550 2.175 0.268 1.00 0.00 O ATOM 661 CB SER A 41 3.538 4.598 -0.504 1.00 0.00 C ATOM 662 OG SER A 41 4.835 5.032 -0.922 1.00 0.00 O ATOM 0 H SER A 41 5.389 4.278 1.614 1.00 0.00 H new ATOM 0 HA SER A 41 2.644 3.372 1.015 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.019 4.129 -1.340 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.942 5.458 -0.200 1.00 0.00 H new ATOM 0 HG SER A 41 4.745 5.663 -1.666 1.00 0.00 H new ATOM 668 N GLY A 42 3.528 1.420 -0.332 1.00 0.00 N ATOM 669 CA GLY A 42 4.032 0.155 -0.829 1.00 0.00 C ATOM 670 C GLY A 42 2.958 -0.899 -0.785 1.00 0.00 C ATOM 671 O GLY A 42 1.792 -0.607 -1.009 1.00 0.00 O ATOM 0 H GLY A 42 2.518 1.532 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.388 0.276 -1.852 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.885 -0.163 -0.230 1.00 0.00 H new ATOM 675 N LEU A 43 3.351 -2.139 -0.476 1.00 0.00 N ATOM 676 CA LEU A 43 2.368 -3.187 -0.335 1.00 0.00 C ATOM 677 C LEU A 43 1.513 -2.937 0.888 1.00 0.00 C ATOM 678 O LEU A 43 1.956 -2.298 1.833 1.00 0.00 O ATOM 679 CB LEU A 43 3.041 -4.578 -0.256 1.00 0.00 C ATOM 680 CG LEU A 43 3.521 -5.159 -1.584 1.00 0.00 C ATOM 681 CD1 LEU A 43 2.390 -5.270 -2.568 1.00 0.00 C ATOM 682 CD2 LEU A 43 4.666 -4.337 -2.181 1.00 0.00 C ATOM 0 H LEU A 43 4.318 -2.425 -0.325 1.00 0.00 H new ATOM 0 HA LEU A 43 1.729 -3.178 -1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.894 -4.510 0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.335 -5.278 0.191 1.00 0.00 H new ATOM 0 HG LEU A 43 3.899 -6.160 -1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.762 -5.687 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.617 -5.923 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.970 -4.281 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.980 -4.782 -3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.328 -3.316 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.507 -4.327 -1.487 1.00 0.00 H new ATOM 694 N LYS A 44 0.286 -3.439 0.861 1.00 0.00 N ATOM 695 CA LYS A 44 -0.691 -3.229 1.934 1.00 0.00 C ATOM 696 C LYS A 44 -0.091 -3.593 3.290 1.00 0.00 C ATOM 697 O LYS A 44 -0.298 -2.881 4.279 1.00 0.00 O ATOM 698 CB LYS A 44 -1.944 -4.038 1.660 1.00 0.00 C ATOM 699 CG LYS A 44 -2.970 -4.019 2.780 1.00 0.00 C ATOM 700 CD LYS A 44 -4.258 -4.699 2.331 1.00 0.00 C ATOM 701 CE LYS A 44 -5.235 -4.872 3.484 1.00 0.00 C ATOM 702 NZ LYS A 44 -4.774 -5.882 4.458 1.00 0.00 N ATOM 0 H LYS A 44 -0.067 -4.008 0.091 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.960 -2.173 1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.412 -3.661 0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.657 -5.072 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.570 -4.527 3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.178 -2.990 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.726 -4.108 1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.025 -5.674 1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.370 -3.916 3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.209 -5.165 3.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.918 -5.524 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.316 -6.761 4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.763 -6.073 4.307 1.00 0.00 H new ATOM 716 N LYS A 45 0.669 -4.689 3.333 1.00 0.00 N ATOM 717 CA LYS A 45 1.288 -5.153 4.564 1.00 0.00 C ATOM 718 C LYS A 45 2.246 -4.126 5.148 1.00 0.00 C ATOM 719 O LYS A 45 2.380 -4.033 6.375 1.00 0.00 O ATOM 720 CB LYS A 45 1.981 -6.511 4.326 1.00 0.00 C ATOM 721 CG LYS A 45 2.980 -6.518 3.163 1.00 0.00 C ATOM 722 CD LYS A 45 4.368 -6.100 3.583 1.00 0.00 C ATOM 723 CE LYS A 45 5.323 -6.069 2.406 1.00 0.00 C ATOM 724 NZ LYS A 45 6.711 -5.710 2.790 1.00 0.00 N ATOM 0 H LYS A 45 0.868 -5.272 2.520 1.00 0.00 H new ATOM 0 HA LYS A 45 0.502 -5.291 5.306 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.502 -6.804 5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.218 -7.266 4.138 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.021 -7.518 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.625 -5.848 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.327 -5.114 4.045 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.743 -6.790 4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.327 -7.047 1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.959 -5.352 1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.315 -5.706 1.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.718 -4.765 3.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.074 -6.407 3.471 1.00 0.00 H new ATOM 738 N ASP A 46 2.907 -3.343 4.289 1.00 0.00 N ATOM 739 CA ASP A 46 3.893 -2.363 4.712 1.00 0.00 C ATOM 740 C ASP A 46 3.223 -1.218 5.439 1.00 0.00 C ATOM 741 O ASP A 46 3.755 -0.680 6.417 1.00 0.00 O ATOM 742 CB ASP A 46 4.696 -1.855 3.525 1.00 0.00 C ATOM 743 CG ASP A 46 5.776 -0.858 3.930 1.00 0.00 C ATOM 744 OD1 ASP A 46 6.699 -1.249 4.679 1.00 0.00 O ATOM 745 OD2 ASP A 46 5.729 0.308 3.482 1.00 0.00 O ATOM 0 H ASP A 46 2.767 -3.377 3.279 1.00 0.00 H new ATOM 0 HA ASP A 46 4.584 -2.848 5.401 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.160 -2.700 3.016 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.022 -1.384 2.810 1.00 0.00 H new ATOM 750 N CYS A 47 2.045 -0.837 4.965 1.00 0.00 N ATOM 751 CA CYS A 47 1.293 0.234 5.550 1.00 0.00 C ATOM 752 C CYS A 47 0.728 -0.204 6.893 1.00 0.00 C ATOM 753 O CYS A 47 0.660 0.571 7.838 1.00 0.00 O ATOM 754 CB CYS A 47 0.170 0.653 4.597 1.00 0.00 C ATOM 755 SG CYS A 47 0.779 1.253 3.003 1.00 0.00 S ATOM 0 H CYS A 47 1.593 -1.272 4.160 1.00 0.00 H new ATOM 0 HA CYS A 47 1.946 1.091 5.716 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.492 -0.196 4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.426 1.434 5.069 1.00 0.00 H new ATOM 0 HG CYS A 47 1.438 2.360 3.179 1.00 0.00 H new ATOM 761 N LEU A 48 0.311 -1.467 6.974 1.00 0.00 N ATOM 762 CA LEU A 48 -0.169 -2.041 8.204 1.00 0.00 C ATOM 763 C LEU A 48 0.939 -2.033 9.248 1.00 0.00 C ATOM 764 O LEU A 48 0.714 -1.690 10.404 1.00 0.00 O ATOM 765 CB LEU A 48 -0.645 -3.468 7.985 1.00 0.00 C ATOM 766 CG LEU A 48 -1.778 -3.623 6.956 1.00 0.00 C ATOM 767 CD1 LEU A 48 -2.207 -5.089 6.864 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.965 -2.732 7.328 1.00 0.00 C ATOM 0 H LEU A 48 0.301 -2.110 6.183 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.009 -1.441 8.555 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.203 -4.073 7.664 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.982 -3.873 8.939 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.411 -3.308 5.979 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.009 -5.188 6.133 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.357 -5.698 6.555 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.560 -5.427 7.838 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.757 -2.854 6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.339 -3.016 8.312 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.646 -1.690 7.348 1.00 0.00 H new ATOM 780 N ALA A 49 2.139 -2.399 8.796 1.00 0.00 N ATOM 781 CA ALA A 49 3.323 -2.392 9.633 1.00 0.00 C ATOM 782 C ALA A 49 3.573 -1.009 10.224 1.00 0.00 C ATOM 783 O ALA A 49 3.962 -0.893 11.379 1.00 0.00 O ATOM 784 CB ALA A 49 4.531 -2.841 8.828 1.00 0.00 C ATOM 0 H ALA A 49 2.310 -2.707 7.839 1.00 0.00 H new ATOM 0 HA ALA A 49 3.160 -3.087 10.457 1.00 0.00 H new ATOM 0 HB1 ALA A 49 5.416 -2.833 9.464 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.363 -3.851 8.453 1.00 0.00 H new ATOM 0 HB3 ALA A 49 4.682 -2.162 7.989 1.00 0.00 H new ATOM 790 N TYR A 50 3.369 0.024 9.405 1.00 0.00 N ATOM 791 CA TYR A 50 3.501 1.400 9.854 1.00 0.00 C ATOM 792 C TYR A 50 2.650 1.668 11.079 1.00 0.00 C ATOM 793 O TYR A 50 3.155 2.208 12.060 1.00 0.00 O ATOM 794 CB TYR A 50 3.131 2.383 8.741 1.00 0.00 C ATOM 795 CG TYR A 50 3.244 3.832 9.150 1.00 0.00 C ATOM 796 CD1 TYR A 50 4.485 4.453 9.253 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.111 4.583 9.446 1.00 0.00 C ATOM 798 CE1 TYR A 50 4.597 5.766 9.640 1.00 0.00 C ATOM 799 CE2 TYR A 50 2.215 5.913 9.848 1.00 0.00 C ATOM 800 CZ TYR A 50 3.463 6.500 9.937 1.00 0.00 C ATOM 801 OH TYR A 50 3.582 7.804 10.328 1.00 0.00 O ATOM 0 H TYR A 50 3.111 -0.073 8.423 1.00 0.00 H new ATOM 0 HA TYR A 50 4.547 1.549 10.121 1.00 0.00 H new ATOM 0 HB2 TYR A 50 3.778 2.206 7.882 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.109 2.184 8.418 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.378 3.891 9.024 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.135 4.128 9.363 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.572 6.226 9.712 1.00 0.00 H new ATOM 0 HE2 TYR A 50 1.328 6.480 10.088 1.00 0.00 H new ATOM 0 HH TYR A 50 2.803 8.057 10.866 1.00 0.00 H new ATOM 811 N ILE A 51 1.391 1.290 11.032 1.00 0.00 N ATOM 812 CA ILE A 51 0.461 1.508 12.147 1.00 0.00 C ATOM 813 C ILE A 51 0.949 0.771 13.404 1.00 0.00 C ATOM 814 O ILE A 51 0.753 1.232 14.538 1.00 0.00 O ATOM 815 CB ILE A 51 -0.977 1.079 11.797 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.689 2.160 10.968 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.802 0.769 13.045 1.00 0.00 C ATOM 818 CD1 ILE A 51 -1.082 2.434 9.617 1.00 0.00 C ATOM 0 H ILE A 51 0.973 0.823 10.227 1.00 0.00 H new ATOM 0 HA ILE A 51 0.440 2.579 12.346 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.895 0.167 11.206 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.728 1.863 10.828 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.697 3.088 11.540 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.808 0.471 12.751 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -1.331 -0.042 13.600 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.856 1.657 13.675 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.656 3.211 9.111 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.052 2.767 9.742 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.099 1.523 9.019 1.00 0.00 H new ATOM 830 N GLU A 52 1.553 -0.392 13.194 1.00 0.00 N ATOM 831 CA GLU A 52 2.105 -1.177 14.292 1.00 0.00 C ATOM 832 C GLU A 52 3.174 -0.370 15.054 1.00 0.00 C ATOM 833 O GLU A 52 3.208 -0.397 16.282 1.00 0.00 O ATOM 834 CB GLU A 52 2.706 -2.474 13.757 1.00 0.00 C ATOM 835 CG GLU A 52 1.703 -3.352 13.028 1.00 0.00 C ATOM 836 CD GLU A 52 2.326 -4.628 12.510 1.00 0.00 C ATOM 837 OE1 GLU A 52 2.833 -5.425 13.334 1.00 0.00 O ATOM 838 OE2 GLU A 52 2.315 -4.845 11.281 1.00 0.00 O ATOM 0 H GLU A 52 1.673 -0.813 12.273 1.00 0.00 H new ATOM 0 HA GLU A 52 1.299 -1.418 14.985 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.525 -2.233 13.080 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.133 -3.037 14.587 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.882 -3.599 13.702 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.275 -2.795 12.195 1.00 0.00 H new ATOM 845 N GLU A 53 4.040 0.288 14.286 1.00 0.00 N ATOM 846 CA GLU A 53 5.197 1.010 14.847 1.00 0.00 C ATOM 847 C GLU A 53 4.848 1.872 16.075 1.00 0.00 C ATOM 848 O GLU A 53 5.386 1.611 17.151 1.00 0.00 O ATOM 849 CB GLU A 53 5.881 1.842 13.755 1.00 0.00 C ATOM 850 CG GLU A 53 6.337 1.041 12.554 1.00 0.00 C ATOM 851 CD GLU A 53 7.483 0.106 12.861 1.00 0.00 C ATOM 852 OE1 GLU A 53 8.626 0.596 12.982 1.00 0.00 O ATOM 853 OE2 GLU A 53 7.248 -1.103 12.970 1.00 0.00 O ATOM 0 H GLU A 53 3.968 0.340 13.270 1.00 0.00 H new ATOM 0 HA GLU A 53 5.894 0.255 15.211 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.191 2.617 13.420 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.744 2.349 14.188 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.497 0.462 12.172 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.638 1.726 11.762 1.00 0.00 H new ATOM 860 N VAL A 54 3.992 2.902 15.987 1.00 0.00 N ATOM 861 CA VAL A 54 3.363 3.374 14.751 1.00 0.00 C ATOM 862 C VAL A 54 4.194 4.493 14.141 1.00 0.00 C ATOM 863 O VAL A 54 4.362 4.585 12.925 1.00 0.00 O ATOM 864 CB VAL A 54 1.919 3.879 15.017 1.00 0.00 C ATOM 865 CG1 VAL A 54 1.898 4.839 16.179 1.00 0.00 C ATOM 866 CG2 VAL A 54 1.354 4.538 13.775 1.00 0.00 C ATOM 0 H VAL A 54 3.712 3.445 16.804 1.00 0.00 H new ATOM 0 HA VAL A 54 3.311 2.537 14.055 1.00 0.00 H new ATOM 0 HB VAL A 54 1.295 3.022 15.270 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.877 5.182 16.350 1.00 0.00 H new ATOM 0 HG12 VAL A 54 2.266 4.336 17.073 1.00 0.00 H new ATOM 0 HG13 VAL A 54 2.535 5.695 15.956 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.341 4.887 13.977 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.981 5.385 13.495 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.333 3.817 12.958 1.00 0.00 H new