USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 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 17 ASN : amide:sc= 0.0569 K(o=0.13,f=-4.4!) USER MOD Set 1.2: A 18 HIS : no HE2:sc= 0.0766 K(o=0.13,f=-0.76) USER MOD Single : A 11 GLN : amide:sc= -0.816 X(o=-0.82,f=-1.3) USER MOD Single : A 13 GLN : amide:sc= -0.785 K(o=-0.78,f=-1.6) USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-0.5,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0208 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 K(o=0,f=-0.9) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 163:sc= -0.0764 (180deg=-0.329) USER MOD Single : A 47 CYS SG : rot 97:sc= -0.681 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -0.986 -2.058 -3.820 1.00 0.00 N ATOM 161 CA GLN A 11 -0.227 -0.919 -3.325 1.00 0.00 C ATOM 162 C GLN A 11 -1.111 0.050 -2.565 1.00 0.00 C ATOM 163 O GLN A 11 -2.134 0.520 -3.068 1.00 0.00 O ATOM 164 CB GLN A 11 0.505 -0.173 -4.457 1.00 0.00 C ATOM 165 CG GLN A 11 1.741 -0.888 -4.985 1.00 0.00 C ATOM 166 CD GLN A 11 1.421 -2.143 -5.770 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.361 -2.251 -6.400 1.00 0.00 O ATOM 168 NE2 GLN A 11 2.350 -3.094 -5.772 1.00 0.00 N ATOM 0 HA GLN A 11 0.521 -1.324 -2.644 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.190 -0.018 -5.282 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.797 0.813 -4.096 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.303 -0.204 -5.621 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.387 -1.148 -4.147 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.211 -2.967 -5.240 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.202 -3.950 -6.306 1.00 0.00 H new ATOM 177 N PHE A 12 -0.706 0.351 -1.351 1.00 0.00 N ATOM 178 CA PHE A 12 -1.422 1.310 -0.524 1.00 0.00 C ATOM 179 C PHE A 12 -0.486 2.451 -0.158 1.00 0.00 C ATOM 180 O PHE A 12 0.675 2.483 -0.548 1.00 0.00 O ATOM 181 CB PHE A 12 -1.941 0.659 0.773 1.00 0.00 C ATOM 182 CG PHE A 12 -3.067 -0.315 0.613 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.393 0.133 0.624 1.00 0.00 C ATOM 184 CD2 PHE A 12 -2.839 -1.663 0.480 1.00 0.00 C ATOM 185 CE1 PHE A 12 -5.444 -0.742 0.503 1.00 0.00 C ATOM 186 CE2 PHE A 12 -3.900 -2.556 0.354 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.197 -2.093 0.365 1.00 0.00 C ATOM 0 H PHE A 12 0.119 -0.054 -0.909 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.276 1.677 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.110 0.147 1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.265 1.450 1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.594 1.189 0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.825 -2.035 0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.460 -0.375 0.516 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.706 -3.613 0.248 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.020 -2.786 0.266 1.00 0.00 H new ATOM 197 N GLN A 13 -1.020 3.388 0.569 1.00 0.00 N ATOM 198 CA GLN A 13 -0.232 4.440 1.163 1.00 0.00 C ATOM 199 C GLN A 13 -0.817 4.759 2.522 1.00 0.00 C ATOM 200 O GLN A 13 -2.009 4.482 2.770 1.00 0.00 O ATOM 201 CB GLN A 13 -0.199 5.685 0.263 1.00 0.00 C ATOM 202 CG GLN A 13 -1.484 6.492 0.285 1.00 0.00 C ATOM 203 CD GLN A 13 -1.379 7.748 -0.566 1.00 0.00 C ATOM 204 OE1 GLN A 13 -0.914 8.793 -0.102 1.00 0.00 O ATOM 205 NE2 GLN A 13 -1.841 7.681 -1.806 1.00 0.00 N ATOM 0 H GLN A 13 -2.018 3.449 0.770 1.00 0.00 H new ATOM 0 HA GLN A 13 0.801 4.110 1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.626 6.325 0.575 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.007 5.376 -0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.306 5.875 -0.078 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.722 6.768 1.312 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.220 6.804 -2.162 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.818 8.507 -2.404 1.00 0.00 H new ATOM 214 N VAL A 14 -0.017 5.324 3.391 1.00 0.00 N ATOM 215 CA VAL A 14 -0.481 5.673 4.729 1.00 0.00 C ATOM 216 C VAL A 14 -0.907 7.137 4.753 1.00 0.00 C ATOM 217 O VAL A 14 -0.157 8.000 4.312 1.00 0.00 O ATOM 218 CB VAL A 14 0.612 5.448 5.797 1.00 0.00 C ATOM 219 CG1 VAL A 14 0.070 5.710 7.196 1.00 0.00 C ATOM 220 CG2 VAL A 14 1.165 4.029 5.715 1.00 0.00 C ATOM 0 H VAL A 14 0.959 5.556 3.206 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.324 5.024 4.966 1.00 0.00 H new ATOM 0 HB VAL A 14 1.419 6.153 5.597 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.860 5.544 7.929 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.278 6.741 7.264 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.760 5.033 7.397 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.933 3.893 6.476 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.359 3.314 5.881 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.599 3.864 4.729 1.00 0.00 H new ATOM 230 N VAL A 15 -2.104 7.392 5.227 1.00 0.00 N ATOM 231 CA VAL A 15 -2.578 8.760 5.354 1.00 0.00 C ATOM 232 C VAL A 15 -2.805 9.096 6.817 1.00 0.00 C ATOM 233 O VAL A 15 -3.054 8.209 7.626 1.00 0.00 O ATOM 234 CB VAL A 15 -3.877 8.985 4.536 1.00 0.00 C ATOM 235 CG1 VAL A 15 -3.584 8.881 3.053 1.00 0.00 C ATOM 236 CG2 VAL A 15 -4.958 7.993 4.928 1.00 0.00 C ATOM 0 H VAL A 15 -2.767 6.679 5.531 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.814 9.425 4.950 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.245 9.986 4.759 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.503 9.041 2.489 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.850 9.637 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.188 7.891 2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.854 8.179 4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.605 6.978 4.744 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.192 8.109 5.986 1.00 0.00 H new ATOM 246 N VAL A 16 -2.707 10.374 7.165 1.00 0.00 N ATOM 247 CA VAL A 16 -2.896 10.785 8.544 1.00 0.00 C ATOM 248 C VAL A 16 -4.015 11.825 8.663 1.00 0.00 C ATOM 249 O VAL A 16 -4.150 12.717 7.811 1.00 0.00 O ATOM 250 CB VAL A 16 -1.584 11.358 9.150 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.141 12.632 8.427 1.00 0.00 C ATOM 252 CG2 VAL A 16 -1.747 11.604 10.644 1.00 0.00 C ATOM 0 H VAL A 16 -2.500 11.133 6.516 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.180 9.895 9.106 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.799 10.615 9.009 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.221 13.005 8.877 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.966 12.411 7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.920 13.389 8.514 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.818 12.005 11.050 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.554 12.318 10.809 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.986 10.665 11.143 1.00 0.00 H new ATOM 262 N ASN A 17 -4.851 11.671 9.697 1.00 0.00 N ATOM 263 CA ASN A 17 -5.980 12.550 9.934 1.00 0.00 C ATOM 264 C ASN A 17 -5.596 13.703 10.870 1.00 0.00 C ATOM 265 O ASN A 17 -4.511 13.702 11.440 1.00 0.00 O ATOM 266 CB ASN A 17 -7.149 11.722 10.528 1.00 0.00 C ATOM 267 CG ASN A 17 -8.450 12.514 10.641 1.00 0.00 C ATOM 268 OD1 ASN A 17 -8.689 13.465 9.906 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.321 12.104 11.553 1.00 0.00 N ATOM 0 H ASN A 17 -4.755 10.928 10.389 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.293 12.993 8.988 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.318 10.845 9.904 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.864 11.360 11.516 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.216 12.583 11.656 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.096 11.309 12.152 1.00 0.00 H new ATOM 276 N HIS A 18 -6.509 14.651 11.029 1.00 0.00 N ATOM 277 CA HIS A 18 -6.286 15.879 11.821 1.00 0.00 C ATOM 278 C HIS A 18 -5.969 15.576 13.290 1.00 0.00 C ATOM 279 O HIS A 18 -5.577 16.472 14.037 1.00 0.00 O ATOM 280 CB HIS A 18 -7.535 16.763 11.784 1.00 0.00 C ATOM 281 CG HIS A 18 -7.975 17.191 10.411 1.00 0.00 C ATOM 282 ND1 HIS A 18 -8.892 16.497 9.658 1.00 0.00 N ATOM 283 CD2 HIS A 18 -7.651 18.275 9.667 1.00 0.00 C ATOM 284 CE1 HIS A 18 -9.110 17.125 8.524 1.00 0.00 C ATOM 285 NE2 HIS A 18 -8.361 18.222 8.499 1.00 0.00 N ATOM 0 H HIS A 18 -7.439 14.600 10.612 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.431 16.386 11.373 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.355 16.226 12.260 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.348 17.654 12.383 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.338 15.623 9.938 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.952 19.049 9.948 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.784 16.803 7.744 1.00 0.00 H new ATOM 294 N GLU A 19 -6.145 14.328 13.680 1.00 0.00 N ATOM 295 CA GLU A 19 -5.990 13.924 15.056 1.00 0.00 C ATOM 296 C GLU A 19 -4.759 13.035 15.239 1.00 0.00 C ATOM 297 O GLU A 19 -4.646 12.340 16.243 1.00 0.00 O ATOM 298 CB GLU A 19 -7.256 13.204 15.514 1.00 0.00 C ATOM 299 CG GLU A 19 -7.773 12.183 14.510 1.00 0.00 C ATOM 300 CD GLU A 19 -9.225 11.835 14.766 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.082 12.746 14.716 1.00 0.00 O ATOM 302 OE2 GLU A 19 -9.534 10.648 14.994 1.00 0.00 O ATOM 0 H GLU A 19 -6.399 13.569 13.048 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.839 14.812 15.670 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.056 12.702 16.460 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.035 13.942 15.703 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.666 12.579 13.500 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.167 11.279 14.564 1.00 0.00 H new ATOM 309 N GLU A 20 -3.854 13.084 14.247 1.00 0.00 N ATOM 310 CA GLU A 20 -2.611 12.325 14.299 1.00 0.00 C ATOM 311 C GLU A 20 -2.913 10.825 14.349 1.00 0.00 C ATOM 312 O GLU A 20 -2.235 10.052 15.029 1.00 0.00 O ATOM 313 CB GLU A 20 -1.771 12.758 15.497 1.00 0.00 C ATOM 314 CG GLU A 20 -0.343 12.239 15.456 1.00 0.00 C ATOM 315 CD GLU A 20 0.466 12.671 16.652 1.00 0.00 C ATOM 316 OE1 GLU A 20 0.900 13.848 16.702 1.00 0.00 O ATOM 317 OE2 GLU A 20 0.629 11.850 17.580 1.00 0.00 O ATOM 0 H GLU A 20 -3.968 13.644 13.402 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.034 12.527 13.396 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.752 13.847 15.543 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.250 12.409 16.412 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.357 11.150 15.406 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.142 12.593 14.547 1.00 0.00 H new ATOM 324 N GLN A 21 -3.940 10.436 13.616 1.00 0.00 N ATOM 325 CA GLN A 21 -4.298 9.030 13.504 1.00 0.00 C ATOM 326 C GLN A 21 -4.047 8.575 12.079 1.00 0.00 C ATOM 327 O GLN A 21 -4.470 9.238 11.135 1.00 0.00 O ATOM 328 CB GLN A 21 -5.758 8.799 13.903 1.00 0.00 C ATOM 329 CG GLN A 21 -6.150 7.329 13.835 1.00 0.00 C ATOM 330 CD GLN A 21 -7.505 7.037 14.466 1.00 0.00 C ATOM 331 OE1 GLN A 21 -8.404 8.003 14.440 1.00 0.00 O flip ATOM 332 NE2 GLN A 21 -7.732 5.950 14.985 1.00 0.00 N flip ATOM 0 H GLN A 21 -4.541 11.070 13.090 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.683 8.445 14.187 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.919 9.169 14.916 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.408 9.377 13.246 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.167 7.013 12.792 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.387 6.733 14.337 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.014 5.226 14.987 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.639 5.770 15.415 1.00 0.00 H new ATOM 341 N TYR A 22 -3.330 7.461 11.945 1.00 0.00 N ATOM 342 CA TYR A 22 -2.941 6.963 10.640 1.00 0.00 C ATOM 343 C TYR A 22 -3.915 5.887 10.139 1.00 0.00 C ATOM 344 O TYR A 22 -4.578 5.213 10.940 1.00 0.00 O ATOM 345 CB TYR A 22 -1.520 6.400 10.695 1.00 0.00 C ATOM 346 CG TYR A 22 -0.468 7.413 11.048 1.00 0.00 C ATOM 347 CD1 TYR A 22 -0.122 7.643 12.385 1.00 0.00 C ATOM 348 CD2 TYR A 22 0.191 8.145 10.067 1.00 0.00 C ATOM 349 CE1 TYR A 22 0.846 8.574 12.711 1.00 0.00 C ATOM 350 CE2 TYR A 22 1.155 9.076 10.394 1.00 0.00 C ATOM 351 CZ TYR A 22 1.477 9.289 11.722 1.00 0.00 C ATOM 352 OH TYR A 22 2.445 10.227 12.048 1.00 0.00 O ATOM 0 H TYR A 22 -3.010 6.891 12.728 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.971 7.797 9.939 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.490 5.592 11.426 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.277 5.963 9.726 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.616 7.088 13.169 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.057 7.982 9.029 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.107 8.740 13.746 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.655 9.635 9.617 1.00 0.00 H new ATOM 0 HH TYR A 22 2.790 10.640 11.229 1.00 0.00 H new ATOM 362 N SER A 23 -3.947 5.734 8.828 1.00 0.00 N ATOM 363 CA SER A 23 -4.745 4.711 8.174 1.00 0.00 C ATOM 364 C SER A 23 -4.151 4.421 6.798 1.00 0.00 C ATOM 365 O SER A 23 -3.169 5.061 6.411 1.00 0.00 O ATOM 366 CB SER A 23 -6.204 5.173 8.036 1.00 0.00 C ATOM 367 OG SER A 23 -7.067 4.084 7.733 1.00 0.00 O ATOM 0 H SER A 23 -3.417 6.319 8.182 1.00 0.00 H new ATOM 0 HA SER A 23 -4.733 3.803 8.777 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.526 5.647 8.963 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.276 5.926 7.251 1.00 0.00 H new ATOM 0 HG SER A 23 -7.988 4.409 7.653 1.00 0.00 H new ATOM 373 N ILE A 24 -4.728 3.493 6.063 1.00 0.00 N ATOM 374 CA ILE A 24 -4.176 3.091 4.787 1.00 0.00 C ATOM 375 C ILE A 24 -5.179 3.348 3.667 1.00 0.00 C ATOM 376 O ILE A 24 -6.388 3.225 3.847 1.00 0.00 O ATOM 377 CB ILE A 24 -3.759 1.588 4.787 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.985 0.678 4.919 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.769 1.320 5.912 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.636 -0.785 4.875 1.00 0.00 C ATOM 0 H ILE A 24 -5.582 3.002 6.329 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.282 3.690 4.616 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.278 1.364 3.835 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.494 0.897 5.858 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.687 0.903 4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.484 0.268 5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.882 1.937 5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.231 1.563 6.869 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.545 -1.379 4.973 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.153 -1.015 3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.957 -1.022 5.694 1.00 0.00 H new ATOM 392 N TRP A 25 -4.682 3.751 2.525 1.00 0.00 N ATOM 393 CA TRP A 25 -5.526 4.062 1.392 1.00 0.00 C ATOM 394 C TRP A 25 -4.840 3.641 0.087 1.00 0.00 C ATOM 395 O TRP A 25 -3.637 3.883 -0.077 1.00 0.00 O ATOM 396 CB TRP A 25 -5.810 5.574 1.377 1.00 0.00 C ATOM 397 CG TRP A 25 -6.871 5.987 0.421 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.714 6.673 -0.746 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.273 5.738 0.544 1.00 0.00 C ATOM 400 NE1 TRP A 25 -7.923 6.884 -1.348 1.00 0.00 N ATOM 401 CE2 TRP A 25 -8.904 6.312 -0.580 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.073 5.091 1.500 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.269 6.254 -0.788 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.439 5.038 1.289 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.027 5.608 0.144 1.00 0.00 C ATOM 0 H TRP A 25 -3.684 3.874 2.351 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.465 3.515 1.478 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.099 5.888 2.380 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.889 6.103 1.130 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.765 7.004 -1.141 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.071 7.385 -2.224 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.632 4.645 2.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.720 6.705 -1.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.068 4.549 2.018 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.095 5.533 0.001 1.00 0.00 H new ATOM 416 N PRO A 26 -5.567 2.984 -0.827 1.00 0.00 N ATOM 417 CA PRO A 26 -4.999 2.532 -2.102 1.00 0.00 C ATOM 418 C PRO A 26 -4.345 3.667 -2.879 1.00 0.00 C ATOM 419 O PRO A 26 -4.930 4.740 -3.053 1.00 0.00 O ATOM 420 CB PRO A 26 -6.205 1.983 -2.881 1.00 0.00 C ATOM 421 CG PRO A 26 -7.199 1.634 -1.819 1.00 0.00 C ATOM 422 CD PRO A 26 -6.982 2.605 -0.689 1.00 0.00 C ATOM 0 HA PRO A 26 -4.212 1.794 -1.945 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.604 2.725 -3.572 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -5.932 1.110 -3.474 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.217 1.707 -2.202 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.059 0.608 -1.480 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.639 3.471 -0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.182 2.145 0.279 1.00 0.00 H new ATOM 430 N GLU A 27 -3.146 3.403 -3.355 1.00 0.00 N ATOM 431 CA GLU A 27 -2.321 4.419 -3.991 1.00 0.00 C ATOM 432 C GLU A 27 -2.962 4.932 -5.292 1.00 0.00 C ATOM 433 O GLU A 27 -2.783 6.090 -5.672 1.00 0.00 O ATOM 434 CB GLU A 27 -0.941 3.839 -4.281 1.00 0.00 C ATOM 435 CG GLU A 27 0.042 4.851 -4.829 1.00 0.00 C ATOM 436 CD GLU A 27 1.347 4.197 -5.233 1.00 0.00 C ATOM 437 OE1 GLU A 27 1.356 3.492 -6.261 1.00 0.00 O ATOM 438 OE2 GLU A 27 2.350 4.382 -4.522 1.00 0.00 O ATOM 0 H GLU A 27 -2.713 2.480 -3.314 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.232 5.266 -3.311 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.536 3.412 -3.363 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.043 3.022 -4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.396 5.355 -5.691 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.235 5.616 -4.077 1.00 0.00 H new ATOM 445 N TYR A 28 -3.724 4.073 -5.969 1.00 0.00 N ATOM 446 CA TYR A 28 -4.299 4.409 -7.252 1.00 0.00 C ATOM 447 C TYR A 28 -5.637 5.152 -7.117 1.00 0.00 C ATOM 448 O TYR A 28 -6.396 5.270 -8.073 1.00 0.00 O ATOM 449 CB TYR A 28 -4.473 3.135 -8.100 1.00 0.00 C ATOM 450 CG TYR A 28 -5.466 2.122 -7.554 1.00 0.00 C ATOM 451 CD1 TYR A 28 -5.170 1.334 -6.444 1.00 0.00 C ATOM 452 CD2 TYR A 28 -6.705 1.941 -8.181 1.00 0.00 C ATOM 453 CE1 TYR A 28 -6.062 0.395 -5.975 1.00 0.00 C ATOM 454 CE2 TYR A 28 -7.607 0.999 -7.691 1.00 0.00 C ATOM 455 CZ TYR A 28 -7.283 0.233 -6.602 1.00 0.00 C ATOM 456 OH TYR A 28 -8.174 -0.698 -6.135 1.00 0.00 O ATOM 0 H TYR A 28 -3.953 3.135 -5.639 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.608 5.088 -7.753 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.789 3.426 -9.102 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.502 2.650 -8.200 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.223 1.462 -5.941 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.962 2.533 -9.047 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.808 -0.213 -5.119 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.566 0.872 -8.172 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.983 -0.683 -6.688 1.00 0.00 H new ATOM 466 N LYS A 29 -5.898 5.649 -5.913 1.00 0.00 N ATOM 467 CA LYS A 29 -7.117 6.426 -5.677 1.00 0.00 C ATOM 468 C LYS A 29 -6.801 7.743 -4.974 1.00 0.00 C ATOM 469 O LYS A 29 -5.798 7.874 -4.281 1.00 0.00 O ATOM 470 CB LYS A 29 -8.128 5.622 -4.869 1.00 0.00 C ATOM 471 CG LYS A 29 -8.696 4.430 -5.610 1.00 0.00 C ATOM 472 CD LYS A 29 -9.962 3.916 -4.971 1.00 0.00 C ATOM 473 CE LYS A 29 -9.745 3.440 -3.536 1.00 0.00 C ATOM 474 NZ LYS A 29 -10.977 2.912 -2.921 1.00 0.00 N ATOM 0 H LYS A 29 -5.297 5.533 -5.097 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.557 6.654 -6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.652 5.274 -3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.947 6.278 -4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.900 4.710 -6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.954 3.632 -5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.714 4.705 -4.978 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.357 3.093 -5.567 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.978 2.666 -3.526 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.370 4.268 -2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.775 2.603 -1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.703 3.656 -2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.323 2.104 -3.476 1.00 0.00 H new ATOM 488 N GLU A 30 -7.693 8.704 -5.182 1.00 0.00 N ATOM 489 CA GLU A 30 -7.590 10.009 -4.536 1.00 0.00 C ATOM 490 C GLU A 30 -7.809 9.871 -3.041 1.00 0.00 C ATOM 491 O GLU A 30 -8.763 9.236 -2.608 1.00 0.00 O ATOM 492 CB GLU A 30 -8.646 10.949 -5.118 1.00 0.00 C ATOM 493 CG GLU A 30 -8.708 12.307 -4.475 1.00 0.00 C ATOM 494 CD GLU A 30 -9.930 13.085 -4.867 1.00 0.00 C ATOM 495 OE1 GLU A 30 -10.995 12.868 -4.248 1.00 0.00 O ATOM 496 OE2 GLU A 30 -9.867 13.891 -5.826 1.00 0.00 O ATOM 0 H GLU A 30 -8.501 8.604 -5.797 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.595 10.416 -4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.451 11.076 -6.183 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.623 10.475 -5.027 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.690 12.191 -3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.819 12.874 -4.750 1.00 0.00 H new ATOM 503 N ILE A 31 -6.917 10.470 -2.257 1.00 0.00 N ATOM 504 CA ILE A 31 -7.011 10.450 -0.803 1.00 0.00 C ATOM 505 C ILE A 31 -8.274 11.188 -0.347 1.00 0.00 C ATOM 506 O ILE A 31 -8.633 12.218 -0.929 1.00 0.00 O ATOM 507 CB ILE A 31 -5.779 11.131 -0.184 1.00 0.00 C ATOM 508 CG1 ILE A 31 -4.493 10.458 -0.663 1.00 0.00 C ATOM 509 CG2 ILE A 31 -5.843 11.143 1.346 1.00 0.00 C ATOM 510 CD1 ILE A 31 -3.234 11.165 -0.200 1.00 0.00 C ATOM 0 H ILE A 31 -6.110 10.982 -2.613 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.057 9.412 -0.474 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.777 12.168 -0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.475 9.429 -0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.498 10.416 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.954 11.633 1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.731 11.686 1.669 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.889 10.119 1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.359 10.634 -0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.229 12.186 -0.580 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.207 11.183 0.890 1.00 0.00 H new ATOM 522 N PRO A 32 -8.986 10.656 0.668 1.00 0.00 N ATOM 523 CA PRO A 32 -10.144 11.335 1.249 1.00 0.00 C ATOM 524 C PRO A 32 -9.815 12.755 1.683 1.00 0.00 C ATOM 525 O PRO A 32 -8.754 13.002 2.257 1.00 0.00 O ATOM 526 CB PRO A 32 -10.499 10.480 2.464 1.00 0.00 C ATOM 527 CG PRO A 32 -9.929 9.141 2.170 1.00 0.00 C ATOM 528 CD PRO A 32 -8.722 9.347 1.298 1.00 0.00 C ATOM 0 HA PRO A 32 -10.959 11.430 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.076 10.897 3.378 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.578 10.427 2.608 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -9.653 8.630 3.093 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.664 8.513 1.666 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.801 9.358 1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.621 8.555 0.556 1.00 0.00 H new ATOM 536 N GLN A 33 -10.714 13.671 1.361 1.00 0.00 N ATOM 537 CA GLN A 33 -10.559 15.082 1.689 1.00 0.00 C ATOM 538 C GLN A 33 -10.136 15.308 3.153 1.00 0.00 C ATOM 539 O GLN A 33 -9.383 16.246 3.444 1.00 0.00 O ATOM 540 CB GLN A 33 -11.879 15.808 1.431 1.00 0.00 C ATOM 541 CG GLN A 33 -11.805 17.326 1.602 1.00 0.00 C ATOM 542 CD GLN A 33 -13.177 17.974 1.565 1.00 0.00 C ATOM 543 OE1 GLN A 33 -14.176 17.399 1.998 1.00 0.00 O ATOM 544 NE2 GLN A 33 -13.236 19.191 1.047 1.00 0.00 N ATOM 0 H GLN A 33 -11.577 13.457 0.862 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.766 15.478 1.054 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.212 15.584 0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.636 15.414 2.109 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.320 17.560 2.550 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.184 17.749 0.813 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.388 19.638 0.697 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.129 19.682 0.998 1.00 0.00 H new ATOM 553 N GLY A 34 -10.631 14.476 4.061 1.00 0.00 N ATOM 554 CA GLY A 34 -10.327 14.644 5.466 1.00 0.00 C ATOM 555 C GLY A 34 -8.983 14.073 5.891 1.00 0.00 C ATOM 556 O GLY A 34 -8.602 14.197 7.044 1.00 0.00 O ATOM 0 H GLY A 34 -11.239 13.686 3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -10.348 15.707 5.705 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -11.112 14.169 6.054 1.00 0.00 H new ATOM 560 N TRP A 35 -8.276 13.439 4.965 1.00 0.00 N ATOM 561 CA TRP A 35 -6.991 12.829 5.261 1.00 0.00 C ATOM 562 C TRP A 35 -5.947 13.353 4.291 1.00 0.00 C ATOM 563 O TRP A 35 -6.280 14.011 3.307 1.00 0.00 O ATOM 564 CB TRP A 35 -7.092 11.301 5.151 1.00 0.00 C ATOM 565 CG TRP A 35 -8.037 10.671 6.132 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.398 10.751 6.139 1.00 0.00 C ATOM 567 CD2 TRP A 35 -7.682 9.834 7.248 1.00 0.00 C ATOM 568 NE1 TRP A 35 -9.913 10.034 7.186 1.00 0.00 N ATOM 569 CE2 TRP A 35 -8.882 9.464 7.887 1.00 0.00 C ATOM 570 CE3 TRP A 35 -6.482 9.380 7.760 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -8.902 8.650 9.019 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -6.504 8.568 8.885 1.00 0.00 C ATOM 573 CH2 TRP A 35 -7.710 8.217 9.498 1.00 0.00 C ATOM 0 H TRP A 35 -8.576 13.335 3.996 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.698 13.085 6.279 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.409 11.042 4.141 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.100 10.872 5.293 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.987 11.302 5.420 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -10.904 9.939 7.408 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -5.546 9.651 7.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -9.831 8.375 9.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -5.574 8.201 9.294 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -7.692 7.586 10.374 1.00 0.00 H new ATOM 584 N ARG A 36 -4.681 13.075 4.560 1.00 0.00 N ATOM 585 CA ARG A 36 -3.605 13.484 3.665 1.00 0.00 C ATOM 586 C ARG A 36 -2.464 12.469 3.709 1.00 0.00 C ATOM 587 O ARG A 36 -2.386 11.678 4.643 1.00 0.00 O ATOM 588 CB ARG A 36 -3.077 14.877 4.043 1.00 0.00 C ATOM 589 CG ARG A 36 -2.484 14.956 5.429 1.00 0.00 C ATOM 590 CD ARG A 36 -1.716 16.255 5.623 1.00 0.00 C ATOM 591 NE ARG A 36 -0.600 16.359 4.687 1.00 0.00 N ATOM 592 CZ ARG A 36 0.066 17.500 4.428 1.00 0.00 C ATOM 593 NH1 ARG A 36 -0.278 18.632 5.034 1.00 0.00 N ATOM 594 NH2 ARG A 36 1.077 17.500 3.563 1.00 0.00 N ATOM 0 H ARG A 36 -4.372 12.568 5.389 1.00 0.00 H new ATOM 0 HA ARG A 36 -4.007 13.528 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.320 15.176 3.318 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.893 15.596 3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.278 14.885 6.172 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.818 14.108 5.592 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.389 17.101 5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.342 16.309 6.645 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.306 15.513 4.198 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.051 18.640 5.700 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.231 19.493 4.833 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.348 16.635 3.095 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.581 18.365 3.367 1.00 0.00 H new ATOM 608 N ALA A 37 -1.581 12.529 2.724 1.00 0.00 N ATOM 609 CA ALA A 37 -0.510 11.553 2.606 1.00 0.00 C ATOM 610 C ALA A 37 0.493 11.720 3.725 1.00 0.00 C ATOM 611 O ALA A 37 1.004 12.815 3.936 1.00 0.00 O ATOM 612 CB ALA A 37 0.159 11.689 1.257 1.00 0.00 C ATOM 0 H ALA A 37 -1.585 13.243 1.996 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.934 10.552 2.688 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.961 10.956 1.173 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.574 11.517 0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.573 12.692 1.156 1.00 0.00 H new ATOM 618 N ALA A 38 0.738 10.643 4.455 1.00 0.00 N ATOM 619 CA ALA A 38 1.730 10.669 5.518 1.00 0.00 C ATOM 620 C ALA A 38 3.141 10.594 4.958 1.00 0.00 C ATOM 621 O ALA A 38 4.093 11.007 5.615 1.00 0.00 O ATOM 622 CB ALA A 38 1.485 9.539 6.500 1.00 0.00 C ATOM 0 H ALA A 38 0.267 9.746 4.332 1.00 0.00 H new ATOM 0 HA ALA A 38 1.631 11.617 6.046 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.236 9.573 7.289 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.493 9.647 6.939 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.549 8.584 5.979 1.00 0.00 H new ATOM 628 N GLY A 39 3.278 10.095 3.715 1.00 0.00 N ATOM 629 CA GLY A 39 4.574 9.991 3.089 1.00 0.00 C ATOM 630 C GLY A 39 4.947 8.558 2.780 1.00 0.00 C ATOM 631 O GLY A 39 5.603 8.278 1.772 1.00 0.00 O ATOM 0 H GLY A 39 2.502 9.764 3.142 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.578 10.572 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.328 10.428 3.744 1.00 0.00 H new ATOM 635 N LYS A 40 4.501 7.645 3.633 1.00 0.00 N ATOM 636 CA LYS A 40 4.851 6.234 3.479 1.00 0.00 C ATOM 637 C LYS A 40 3.869 5.513 2.554 1.00 0.00 C ATOM 638 O LYS A 40 2.651 5.534 2.776 1.00 0.00 O ATOM 639 CB LYS A 40 4.890 5.534 4.848 1.00 0.00 C ATOM 640 CG LYS A 40 5.449 4.115 4.793 1.00 0.00 C ATOM 641 CD LYS A 40 6.867 4.056 5.343 1.00 0.00 C ATOM 642 CE LYS A 40 7.808 4.972 4.596 1.00 0.00 C ATOM 643 NZ LYS A 40 9.201 4.863 5.110 1.00 0.00 N ATOM 0 H LYS A 40 3.902 7.850 4.432 1.00 0.00 H new ATOM 0 HA LYS A 40 5.842 6.189 3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.495 6.128 5.533 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.881 5.502 5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.807 3.447 5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.441 3.759 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.857 4.330 6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.236 3.032 5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.791 4.725 3.534 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.465 6.002 4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.820 5.505 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.221 5.122 6.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.537 3.885 4.998 1.00 0.00 H new ATOM 657 N SER A 41 4.411 4.914 1.505 1.00 0.00 N ATOM 658 CA SER A 41 3.618 4.093 0.604 1.00 0.00 C ATOM 659 C SER A 41 4.219 2.695 0.496 1.00 0.00 C ATOM 660 O SER A 41 5.422 2.492 0.695 1.00 0.00 O ATOM 661 CB SER A 41 3.540 4.757 -0.782 1.00 0.00 C ATOM 662 OG SER A 41 2.940 6.037 -0.702 1.00 0.00 O ATOM 0 H SER A 41 5.398 4.981 1.257 1.00 0.00 H new ATOM 0 HA SER A 41 2.608 4.002 1.004 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.542 4.847 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.966 4.125 -1.460 1.00 0.00 H new ATOM 0 HG SER A 41 2.904 6.438 -1.596 1.00 0.00 H new ATOM 668 N GLY A 42 3.381 1.719 0.188 1.00 0.00 N ATOM 669 CA GLY A 42 3.837 0.350 0.064 1.00 0.00 C ATOM 670 C GLY A 42 2.673 -0.605 0.051 1.00 0.00 C ATOM 671 O GLY A 42 1.520 -0.169 0.062 1.00 0.00 O ATOM 0 H GLY A 42 2.384 1.852 0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.416 0.237 -0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.502 0.108 0.893 1.00 0.00 H new ATOM 675 N LEU A 43 2.952 -1.912 0.039 1.00 0.00 N ATOM 676 CA LEU A 43 1.890 -2.904 0.002 1.00 0.00 C ATOM 677 C LEU A 43 1.092 -2.875 1.303 1.00 0.00 C ATOM 678 O LEU A 43 1.432 -2.141 2.233 1.00 0.00 O ATOM 679 CB LEU A 43 2.443 -4.308 -0.241 1.00 0.00 C ATOM 680 CG LEU A 43 3.335 -4.448 -1.473 1.00 0.00 C ATOM 681 CD1 LEU A 43 3.651 -5.909 -1.742 1.00 0.00 C ATOM 682 CD2 LEU A 43 2.647 -3.827 -2.680 1.00 0.00 C ATOM 0 H LEU A 43 3.896 -2.298 0.054 1.00 0.00 H new ATOM 0 HA LEU A 43 1.231 -2.653 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.011 -4.615 0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.606 -5.000 -0.337 1.00 0.00 H new ATOM 0 HG LEU A 43 4.273 -3.924 -1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.287 -5.987 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.169 -6.334 -0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.724 -6.456 -1.914 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.287 -3.929 -3.556 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.700 -4.336 -2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.460 -2.770 -2.489 1.00 0.00 H new ATOM 694 N LYS A 44 0.041 -3.681 1.366 1.00 0.00 N ATOM 695 CA LYS A 44 -0.821 -3.732 2.544 1.00 0.00 C ATOM 696 C LYS A 44 0.000 -4.044 3.783 1.00 0.00 C ATOM 697 O LYS A 44 -0.209 -3.457 4.843 1.00 0.00 O ATOM 698 CB LYS A 44 -1.898 -4.789 2.353 1.00 0.00 C ATOM 699 CG LYS A 44 -2.942 -4.841 3.466 1.00 0.00 C ATOM 700 CD LYS A 44 -3.797 -6.095 3.385 1.00 0.00 C ATOM 701 CE LYS A 44 -4.471 -6.230 2.025 1.00 0.00 C ATOM 702 NZ LYS A 44 -5.186 -7.531 1.889 1.00 0.00 N ATOM 0 H LYS A 44 -0.238 -4.311 0.614 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.296 -2.760 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.405 -4.605 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.420 -5.766 2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.442 -4.805 4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.582 -3.961 3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.177 -6.971 3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.556 -6.069 4.167 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.177 -5.411 1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.722 -6.143 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.632 -7.586 0.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.508 -8.312 1.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.918 -7.604 2.625 1.00 0.00 H new ATOM 716 N LYS A 45 0.921 -4.981 3.626 1.00 0.00 N ATOM 717 CA LYS A 45 1.759 -5.426 4.719 1.00 0.00 C ATOM 718 C LYS A 45 2.581 -4.281 5.265 1.00 0.00 C ATOM 719 O LYS A 45 2.640 -4.075 6.488 1.00 0.00 O ATOM 720 CB LYS A 45 2.689 -6.556 4.254 1.00 0.00 C ATOM 721 CG LYS A 45 2.007 -7.905 4.069 1.00 0.00 C ATOM 722 CD LYS A 45 0.901 -7.849 3.045 1.00 0.00 C ATOM 723 CE LYS A 45 1.438 -7.672 1.634 1.00 0.00 C ATOM 724 NZ LYS A 45 2.314 -8.783 1.202 1.00 0.00 N ATOM 0 H LYS A 45 1.106 -5.451 2.740 1.00 0.00 H new ATOM 0 HA LYS A 45 1.110 -5.800 5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.149 -6.264 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.494 -6.668 4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.746 -8.645 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.599 -8.238 5.024 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.313 -8.765 3.097 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.229 -7.025 3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.601 -7.587 0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.994 -6.736 1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.415 -8.763 0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.250 -8.679 1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.894 -9.689 1.492 1.00 0.00 H new ATOM 738 N ASP A 46 3.169 -3.511 4.363 1.00 0.00 N ATOM 739 CA ASP A 46 4.046 -2.419 4.726 1.00 0.00 C ATOM 740 C ASP A 46 3.258 -1.325 5.419 1.00 0.00 C ATOM 741 O ASP A 46 3.720 -0.713 6.370 1.00 0.00 O ATOM 742 CB ASP A 46 4.759 -1.841 3.494 1.00 0.00 C ATOM 743 CG ASP A 46 5.584 -2.863 2.724 1.00 0.00 C ATOM 744 OD1 ASP A 46 6.717 -3.163 3.130 1.00 0.00 O ATOM 745 OD2 ASP A 46 5.097 -3.355 1.672 1.00 0.00 O ATOM 0 H ASP A 46 3.048 -3.629 3.357 1.00 0.00 H new ATOM 0 HA ASP A 46 4.802 -2.811 5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.015 -1.410 2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.411 -1.027 3.812 1.00 0.00 H new ATOM 750 N CYS A 47 2.050 -1.106 4.932 1.00 0.00 N ATOM 751 CA CYS A 47 1.186 -0.064 5.417 1.00 0.00 C ATOM 752 C CYS A 47 0.578 -0.442 6.757 1.00 0.00 C ATOM 753 O CYS A 47 0.564 0.340 7.706 1.00 0.00 O ATOM 754 CB CYS A 47 0.073 0.170 4.401 1.00 0.00 C ATOM 755 SG CYS A 47 0.575 1.230 3.024 1.00 0.00 S ATOM 0 H CYS A 47 1.643 -1.659 4.178 1.00 0.00 H new ATOM 0 HA CYS A 47 1.772 0.845 5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.260 -0.791 4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.781 0.621 4.905 1.00 0.00 H new ATOM 0 HG CYS A 47 0.914 0.492 2.009 1.00 0.00 H new ATOM 761 N LEU A 48 0.056 -1.654 6.813 1.00 0.00 N ATOM 762 CA LEU A 48 -0.606 -2.179 7.995 1.00 0.00 C ATOM 763 C LEU A 48 0.368 -2.244 9.164 1.00 0.00 C ATOM 764 O LEU A 48 0.043 -1.832 10.281 1.00 0.00 O ATOM 765 CB LEU A 48 -1.130 -3.564 7.667 1.00 0.00 C ATOM 766 CG LEU A 48 -1.979 -4.240 8.708 1.00 0.00 C ATOM 767 CD1 LEU A 48 -3.267 -3.464 8.951 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.301 -5.628 8.257 1.00 0.00 C ATOM 0 H LEU A 48 0.080 -2.309 6.031 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.430 -1.526 8.283 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.712 -3.496 6.748 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.276 -4.208 7.457 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.422 -4.274 9.644 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.862 -3.975 9.708 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.026 -2.458 9.296 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.835 -3.403 8.023 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.916 -6.121 9.009 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.845 -5.587 7.313 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.377 -6.189 8.119 1.00 0.00 H new ATOM 780 N ALA A 49 1.555 -2.777 8.900 1.00 0.00 N ATOM 781 CA ALA A 49 2.607 -2.829 9.895 1.00 0.00 C ATOM 782 C ALA A 49 2.937 -1.429 10.385 1.00 0.00 C ATOM 783 O ALA A 49 3.208 -1.240 11.568 1.00 0.00 O ATOM 784 CB ALA A 49 3.854 -3.490 9.346 1.00 0.00 C ATOM 0 H ALA A 49 1.809 -3.180 7.998 1.00 0.00 H new ATOM 0 HA ALA A 49 2.245 -3.428 10.731 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.623 -3.513 10.118 1.00 0.00 H new ATOM 0 HB2 ALA A 49 3.620 -4.509 9.037 1.00 0.00 H new ATOM 0 HB3 ALA A 49 4.218 -2.925 8.488 1.00 0.00 H new ATOM 790 N TYR A 50 2.910 -0.470 9.476 1.00 0.00 N ATOM 791 CA TYR A 50 3.185 0.927 9.793 1.00 0.00 C ATOM 792 C TYR A 50 2.242 1.448 10.879 1.00 0.00 C ATOM 793 O TYR A 50 2.685 2.061 11.840 1.00 0.00 O ATOM 794 CB TYR A 50 3.103 1.805 8.546 1.00 0.00 C ATOM 795 CG TYR A 50 3.545 3.239 8.769 1.00 0.00 C ATOM 796 CD1 TYR A 50 2.650 4.195 9.246 1.00 0.00 C ATOM 797 CD2 TYR A 50 4.846 3.641 8.489 1.00 0.00 C ATOM 798 CE1 TYR A 50 3.042 5.497 9.444 1.00 0.00 C ATOM 799 CE2 TYR A 50 5.246 4.957 8.683 1.00 0.00 C ATOM 800 CZ TYR A 50 4.338 5.884 9.155 1.00 0.00 C ATOM 801 OH TYR A 50 4.736 7.186 9.350 1.00 0.00 O ATOM 0 H TYR A 50 2.696 -0.636 8.492 1.00 0.00 H new ATOM 0 HA TYR A 50 4.204 0.977 10.177 1.00 0.00 H new ATOM 0 HB2 TYR A 50 3.719 1.364 7.763 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.076 1.805 8.181 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.632 3.908 9.464 1.00 0.00 H new ATOM 0 HD2 TYR A 50 5.557 2.919 8.115 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.336 6.220 9.826 1.00 0.00 H new ATOM 0 HE2 TYR A 50 6.262 5.253 8.466 1.00 0.00 H new ATOM 0 HH TYR A 50 5.678 7.282 9.097 1.00 0.00 H new ATOM 811 N ILE A 51 0.958 1.149 10.755 1.00 0.00 N ATOM 812 CA ILE A 51 -0.038 1.639 11.712 1.00 0.00 C ATOM 813 C ILE A 51 0.153 0.934 13.065 1.00 0.00 C ATOM 814 O ILE A 51 -0.098 1.510 14.119 1.00 0.00 O ATOM 815 CB ILE A 51 -1.492 1.447 11.196 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.870 2.562 10.227 1.00 0.00 C ATOM 817 CG2 ILE A 51 -2.486 1.412 12.357 1.00 0.00 C ATOM 818 CD1 ILE A 51 -1.060 2.593 8.945 1.00 0.00 C ATOM 0 H ILE A 51 0.576 0.572 10.006 1.00 0.00 H new ATOM 0 HA ILE A 51 0.116 2.711 11.835 1.00 0.00 H new ATOM 0 HB ILE A 51 -1.535 0.492 10.673 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.925 2.460 9.971 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.756 3.520 10.735 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -3.495 1.277 11.968 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.240 0.584 13.022 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.433 2.350 12.910 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.400 3.418 8.320 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.005 2.729 9.184 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.192 1.653 8.409 1.00 0.00 H new ATOM 830 N GLU A 52 0.569 -0.315 13.003 1.00 0.00 N ATOM 831 CA GLU A 52 0.815 -1.099 14.193 1.00 0.00 C ATOM 832 C GLU A 52 1.950 -0.478 15.045 1.00 0.00 C ATOM 833 O GLU A 52 1.843 -0.406 16.261 1.00 0.00 O ATOM 834 CB GLU A 52 1.175 -2.534 13.799 1.00 0.00 C ATOM 835 CG GLU A 52 0.851 -3.568 14.872 1.00 0.00 C ATOM 836 CD GLU A 52 -0.610 -3.616 15.213 1.00 0.00 C ATOM 837 OE1 GLU A 52 -1.406 -4.112 14.378 1.00 0.00 O ATOM 838 OE2 GLU A 52 -1.003 -3.143 16.299 1.00 0.00 O ATOM 0 H GLU A 52 0.745 -0.812 12.130 1.00 0.00 H new ATOM 0 HA GLU A 52 -0.093 -1.106 14.796 1.00 0.00 H new ATOM 0 HB2 GLU A 52 0.642 -2.794 12.885 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.240 -2.582 13.572 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.172 -4.552 14.530 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.422 -3.341 15.772 1.00 0.00 H new ATOM 845 N GLU A 53 3.007 -0.033 14.357 1.00 0.00 N ATOM 846 CA GLU A 53 4.208 0.498 15.013 1.00 0.00 C ATOM 847 C GLU A 53 3.931 1.476 16.167 1.00 0.00 C ATOM 848 O GLU A 53 4.302 1.171 17.292 1.00 0.00 O ATOM 849 CB GLU A 53 5.145 1.139 13.986 1.00 0.00 C ATOM 850 CG GLU A 53 5.630 0.193 12.928 1.00 0.00 C ATOM 851 CD GLU A 53 6.526 -0.896 13.473 1.00 0.00 C ATOM 852 OE1 GLU A 53 7.744 -0.637 13.621 1.00 0.00 O ATOM 853 OE2 GLU A 53 6.020 -2.001 13.789 1.00 0.00 O ATOM 0 H GLU A 53 3.055 -0.030 13.338 1.00 0.00 H new ATOM 0 HA GLU A 53 4.690 -0.366 15.471 1.00 0.00 H new ATOM 0 HB2 GLU A 53 4.628 1.970 13.506 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.006 1.558 14.507 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.771 -0.263 12.436 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.172 0.755 12.167 1.00 0.00 H new ATOM 860 N VAL A 54 3.297 2.636 15.962 1.00 0.00 N ATOM 861 CA VAL A 54 2.846 3.125 14.644 1.00 0.00 C ATOM 862 C VAL A 54 3.846 4.120 14.074 1.00 0.00 C ATOM 863 O VAL A 54 4.176 4.083 12.885 1.00 0.00 O ATOM 864 CB VAL A 54 1.444 3.793 14.729 1.00 0.00 C ATOM 865 CG1 VAL A 54 1.375 4.739 15.899 1.00 0.00 C ATOM 866 CG2 VAL A 54 1.108 4.506 13.424 1.00 0.00 C ATOM 0 H VAL A 54 3.076 3.279 16.722 1.00 0.00 H new ATOM 0 HA VAL A 54 2.775 2.260 13.985 1.00 0.00 H new ATOM 0 HB VAL A 54 0.700 3.012 14.886 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.386 5.195 15.940 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.560 4.190 16.822 1.00 0.00 H new ATOM 0 HG13 VAL A 54 2.129 5.517 15.783 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.123 4.967 13.504 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.854 5.276 13.228 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.106 3.786 12.606 1.00 0.00 H new