USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 356 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 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.21) USER MOD Single : A 17 SER OG : rot -66:sc= 0.358 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -177:sc= 0 (180deg=-0.000846) USER MOD Single : A 43 THR OG1 : rot 63:sc= 0.351 USER MOD Single : A 44 THR OG1 : rot -179:sc= -0.41 USER MOD Single : A 46 ASN :FLIP amide:sc= -5.14! C(o=-5.7!,f=-5.1!) USER MOD Single : A 52 THR OG1 : rot 74:sc= 0.67 USER MOD Single : A 56 LYS NZ :NH3+ -142:sc= -0.091 (180deg=-0.572) USER MOD Single : A 57 LYS NZ :NH3+ 143:sc= -0.145 (180deg=-0.436) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.214 F(o=-0.86,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 47.176 -1.988 -4.353 1.00 1.00 N ATOM 165 CA GLY A 12 46.635 -2.609 -3.151 1.00 1.00 C ATOM 166 C GLY A 12 45.803 -3.837 -3.499 1.00 1.00 C ATOM 167 O GLY A 12 44.859 -4.181 -2.787 1.00 1.00 O ATOM 0 HA2 GLY A 12 47.450 -2.894 -2.486 1.00 1.00 H new ATOM 0 HA3 GLY A 12 46.020 -1.889 -2.611 1.00 1.00 H new ATOM 171 N ALA A 13 46.160 -4.492 -4.600 1.00 1.00 N ATOM 172 CA ALA A 13 45.442 -5.684 -5.044 1.00 1.00 C ATOM 173 C ALA A 13 46.411 -6.840 -5.271 1.00 1.00 C ATOM 174 O ALA A 13 46.040 -8.007 -5.142 1.00 1.00 O ATOM 175 CB ALA A 13 44.688 -5.386 -6.341 1.00 1.00 C ATOM 0 H ALA A 13 46.939 -4.219 -5.199 1.00 1.00 H new ATOM 0 HA ALA A 13 44.732 -5.968 -4.268 1.00 1.00 H new ATOM 0 HB1 ALA A 13 44.155 -6.280 -6.666 1.00 1.00 H new ATOM 0 HB2 ALA A 13 43.974 -4.580 -6.170 1.00 1.00 H new ATOM 0 HB3 ALA A 13 45.396 -5.086 -7.113 1.00 1.00 H new ATOM 181 N ASP A 14 47.652 -6.508 -5.609 1.00 1.00 N ATOM 182 CA ASP A 14 48.666 -7.529 -5.850 1.00 1.00 C ATOM 183 C ASP A 14 49.507 -7.756 -4.598 1.00 1.00 C ATOM 184 O ASP A 14 50.099 -8.821 -4.421 1.00 1.00 O ATOM 185 CB ASP A 14 49.573 -7.101 -7.006 1.00 1.00 C ATOM 186 CG ASP A 14 48.810 -7.181 -8.325 1.00 1.00 C ATOM 187 OD1 ASP A 14 48.838 -8.233 -8.940 1.00 1.00 O ATOM 188 OD2 ASP A 14 48.208 -6.188 -8.698 1.00 1.00 O ATOM 0 H ASP A 14 47.979 -5.548 -5.722 1.00 1.00 H new ATOM 0 HA ASP A 14 48.162 -8.460 -6.109 1.00 1.00 H new ATOM 0 HB2 ASP A 14 49.928 -6.083 -6.843 1.00 1.00 H new ATOM 0 HB3 ASP A 14 50.453 -7.743 -7.046 1.00 1.00 H new ATOM 193 N ASN A 15 49.552 -6.748 -3.733 1.00 1.00 N ATOM 194 CA ASN A 15 50.323 -6.849 -2.500 1.00 1.00 C ATOM 195 C ASN A 15 49.838 -8.026 -1.659 1.00 1.00 C ATOM 196 O ASN A 15 50.608 -8.623 -0.907 1.00 1.00 O ATOM 197 CB ASN A 15 50.189 -5.554 -1.694 1.00 1.00 C ATOM 198 CG ASN A 15 51.220 -4.536 -2.168 1.00 1.00 C ATOM 199 OD1 ASN A 15 52.411 -4.683 -1.894 1.00 1.00 O ATOM 200 ND2 ASN A 15 50.832 -3.507 -2.869 1.00 1.00 N ATOM 0 H ASN A 15 49.068 -5.859 -3.861 1.00 1.00 H new ATOM 0 HA ASN A 15 51.369 -7.010 -2.760 1.00 1.00 H new ATOM 0 HB2 ASN A 15 49.184 -5.147 -1.809 1.00 1.00 H new ATOM 0 HB3 ASN A 15 50.330 -5.760 -0.633 1.00 1.00 H new ATOM 0 HD21 ASN A 15 51.516 -2.822 -3.191 1.00 1.00 H new ATOM 0 HD22 ASN A 15 49.845 -3.387 -3.095 1.00 1.00 H new ATOM 207 N GLN A 16 48.557 -8.353 -1.793 1.00 1.00 N ATOM 208 CA GLN A 16 47.978 -9.461 -1.042 1.00 1.00 C ATOM 209 C GLN A 16 47.809 -10.685 -1.936 1.00 1.00 C ATOM 210 O GLN A 16 46.974 -11.550 -1.669 1.00 1.00 O ATOM 211 CB GLN A 16 46.618 -9.051 -0.475 1.00 1.00 C ATOM 212 CG GLN A 16 45.591 -8.987 -1.606 1.00 1.00 C ATOM 213 CD GLN A 16 44.431 -8.084 -1.205 1.00 1.00 C ATOM 214 OE1 GLN A 16 44.013 -8.084 -0.047 1.00 1.00 O ATOM 215 NE2 GLN A 16 43.882 -7.307 -2.099 1.00 1.00 N ATOM 0 H GLN A 16 47.904 -7.870 -2.410 1.00 1.00 H new ATOM 0 HA GLN A 16 48.653 -9.713 -0.224 1.00 1.00 H new ATOM 0 HB2 GLN A 16 46.297 -9.767 0.282 1.00 1.00 H new ATOM 0 HB3 GLN A 16 46.695 -8.081 0.016 1.00 1.00 H new ATOM 0 HG2 GLN A 16 46.061 -8.608 -2.514 1.00 1.00 H new ATOM 0 HG3 GLN A 16 45.223 -9.988 -1.831 1.00 1.00 H new ATOM 0 HE21 GLN A 16 44.229 -7.308 -3.058 1.00 1.00 H new ATOM 0 HE22 GLN A 16 43.106 -6.699 -1.838 1.00 1.00 H new ATOM 224 N SER A 17 48.608 -10.748 -2.997 1.00 1.00 N ATOM 225 CA SER A 17 48.544 -11.867 -3.932 1.00 1.00 C ATOM 226 C SER A 17 49.933 -12.459 -4.154 1.00 1.00 C ATOM 227 O SER A 17 50.090 -13.677 -4.245 1.00 1.00 O ATOM 228 CB SER A 17 47.970 -11.398 -5.269 1.00 1.00 C ATOM 229 OG SER A 17 49.032 -10.992 -6.121 1.00 1.00 O ATOM 0 H SER A 17 49.305 -10.041 -3.230 1.00 1.00 H new ATOM 0 HA SER A 17 47.897 -12.634 -3.507 1.00 1.00 H new ATOM 0 HB2 SER A 17 47.402 -12.202 -5.736 1.00 1.00 H new ATOM 0 HB3 SER A 17 47.279 -10.570 -5.111 1.00 1.00 H new ATOM 0 HG SER A 17 49.468 -10.199 -5.745 1.00 1.00 H new ATOM 235 N GLU A 18 50.935 -11.592 -4.241 1.00 1.00 N ATOM 236 CA GLU A 18 52.305 -12.044 -4.453 1.00 1.00 C ATOM 237 C GLU A 18 52.713 -13.045 -3.376 1.00 1.00 C ATOM 238 O GLU A 18 53.649 -13.822 -3.561 1.00 1.00 O ATOM 239 CB GLU A 18 53.260 -10.848 -4.429 1.00 1.00 C ATOM 240 CG GLU A 18 53.642 -10.525 -2.983 1.00 1.00 C ATOM 241 CD GLU A 18 54.149 -9.091 -2.886 1.00 1.00 C ATOM 242 OE1 GLU A 18 53.365 -8.187 -3.124 1.00 1.00 O ATOM 243 OE2 GLU A 18 55.317 -8.916 -2.576 1.00 1.00 O ATOM 0 H GLU A 18 50.827 -10.580 -4.169 1.00 1.00 H new ATOM 0 HA GLU A 18 52.359 -12.533 -5.426 1.00 1.00 H new ATOM 0 HB2 GLU A 18 54.154 -11.072 -5.011 1.00 1.00 H new ATOM 0 HB3 GLU A 18 52.787 -9.983 -4.893 1.00 1.00 H new ATOM 0 HG2 GLU A 18 52.779 -10.659 -2.331 1.00 1.00 H new ATOM 0 HG3 GLU A 18 54.412 -11.216 -2.638 1.00 1.00 H new ATOM 250 N CYS A 19 52.003 -13.019 -2.252 1.00 1.00 N ATOM 251 CA CYS A 19 52.299 -13.929 -1.153 1.00 1.00 C ATOM 252 C CYS A 19 51.578 -15.258 -1.349 1.00 1.00 C ATOM 253 O CYS A 19 52.074 -16.310 -0.945 1.00 1.00 O ATOM 254 CB CYS A 19 51.868 -13.302 0.174 1.00 1.00 C ATOM 255 SG CYS A 19 53.003 -11.960 0.606 1.00 1.00 S ATOM 0 H CYS A 19 51.225 -12.383 -2.080 1.00 1.00 H new ATOM 0 HA CYS A 19 53.373 -14.112 -1.136 1.00 1.00 H new ATOM 0 HB2 CYS A 19 50.850 -12.920 0.094 1.00 1.00 H new ATOM 0 HB3 CYS A 19 51.864 -14.057 0.961 1.00 1.00 H new ATOM 0 HG CYS A 19 52.635 -11.426 1.733 1.00 1.00 H new ATOM 261 N GLU A 20 50.405 -15.203 -1.970 1.00 1.00 N ATOM 262 CA GLU A 20 49.623 -16.410 -2.214 1.00 1.00 C ATOM 263 C GLU A 20 49.958 -16.997 -3.582 1.00 1.00 C ATOM 264 O GLU A 20 49.704 -18.173 -3.841 1.00 1.00 O ATOM 265 CB GLU A 20 48.129 -16.088 -2.147 1.00 1.00 C ATOM 266 CG GLU A 20 47.327 -17.262 -2.711 1.00 1.00 C ATOM 267 CD GLU A 20 45.887 -17.197 -2.213 1.00 1.00 C ATOM 268 OE1 GLU A 20 45.517 -16.172 -1.665 1.00 1.00 O ATOM 269 OE2 GLU A 20 45.177 -18.173 -2.387 1.00 1.00 O ATOM 0 H GLU A 20 49.977 -14.343 -2.312 1.00 1.00 H new ATOM 0 HA GLU A 20 49.871 -17.142 -1.446 1.00 1.00 H new ATOM 0 HB2 GLU A 20 47.834 -15.895 -1.116 1.00 1.00 H new ATOM 0 HB3 GLU A 20 47.916 -15.182 -2.715 1.00 1.00 H new ATOM 0 HG2 GLU A 20 47.345 -17.236 -3.801 1.00 1.00 H new ATOM 0 HG3 GLU A 20 47.783 -18.204 -2.407 1.00 1.00 H new ATOM 276 N TYR A 21 50.531 -16.170 -4.451 1.00 1.00 N ATOM 277 CA TYR A 21 50.895 -16.619 -5.789 1.00 1.00 C ATOM 278 C TYR A 21 51.705 -17.910 -5.719 1.00 1.00 C ATOM 279 O TYR A 21 51.610 -18.763 -6.602 1.00 1.00 O ATOM 280 CB TYR A 21 51.715 -15.538 -6.496 1.00 1.00 C ATOM 281 CG TYR A 21 52.412 -16.136 -7.694 1.00 1.00 C ATOM 282 CD1 TYR A 21 51.754 -16.201 -8.928 1.00 1.00 C ATOM 283 CD2 TYR A 21 53.718 -16.628 -7.571 1.00 1.00 C ATOM 284 CE1 TYR A 21 52.400 -16.756 -10.039 1.00 1.00 C ATOM 285 CE2 TYR A 21 54.365 -17.182 -8.683 1.00 1.00 C ATOM 286 CZ TYR A 21 53.705 -17.246 -9.916 1.00 1.00 C ATOM 287 OH TYR A 21 54.343 -17.793 -11.011 1.00 1.00 O ATOM 0 H TYR A 21 50.752 -15.194 -4.255 1.00 1.00 H new ATOM 0 HA TYR A 21 49.980 -16.808 -6.351 1.00 1.00 H new ATOM 0 HB2 TYR A 21 51.065 -14.721 -6.810 1.00 1.00 H new ATOM 0 HB3 TYR A 21 52.448 -15.115 -5.809 1.00 1.00 H new ATOM 0 HD1 TYR A 21 50.747 -15.823 -9.023 1.00 1.00 H new ATOM 0 HD2 TYR A 21 54.226 -16.580 -6.619 1.00 1.00 H new ATOM 0 HE1 TYR A 21 51.892 -16.806 -10.990 1.00 1.00 H new ATOM 0 HE2 TYR A 21 55.372 -17.560 -8.589 1.00 1.00 H new ATOM 0 HH TYR A 21 55.243 -18.084 -10.754 1.00 1.00 H new ATOM 297 N THR A 22 52.502 -18.046 -4.663 1.00 1.00 N ATOM 298 CA THR A 22 53.324 -19.238 -4.488 1.00 1.00 C ATOM 299 C THR A 22 52.492 -20.388 -3.932 1.00 1.00 C ATOM 300 O THR A 22 52.910 -21.545 -3.969 1.00 1.00 O ATOM 301 CB THR A 22 54.484 -18.937 -3.535 1.00 1.00 C ATOM 302 OG1 THR A 22 53.988 -18.260 -2.389 1.00 1.00 O ATOM 303 CG2 THR A 22 55.514 -18.057 -4.244 1.00 1.00 C ATOM 0 H THR A 22 52.596 -17.352 -3.922 1.00 1.00 H new ATOM 0 HA THR A 22 53.719 -19.529 -5.461 1.00 1.00 H new ATOM 0 HB THR A 22 54.957 -19.871 -3.230 1.00 1.00 H new ATOM 0 HG1 THR A 22 54.729 -18.068 -1.777 1.00 1.00 H new ATOM 0 HG21 THR A 22 56.339 -17.843 -3.565 1.00 1.00 H new ATOM 0 HG22 THR A 22 55.893 -18.577 -5.123 1.00 1.00 H new ATOM 0 HG23 THR A 22 55.045 -17.122 -4.550 1.00 1.00 H new ATOM 311 N ASP A 23 51.311 -20.062 -3.416 1.00 1.00 N ATOM 312 CA ASP A 23 50.428 -21.078 -2.854 1.00 1.00 C ATOM 313 C ASP A 23 49.355 -21.475 -3.863 1.00 1.00 C ATOM 314 O ASP A 23 49.196 -22.652 -4.184 1.00 1.00 O ATOM 315 CB ASP A 23 49.763 -20.546 -1.583 1.00 1.00 C ATOM 316 CG ASP A 23 50.323 -21.266 -0.361 1.00 1.00 C ATOM 317 OD1 ASP A 23 51.519 -21.508 -0.338 1.00 1.00 O ATOM 318 OD2 ASP A 23 49.550 -21.564 0.534 1.00 1.00 O ATOM 0 H ASP A 23 50.946 -19.111 -3.375 1.00 1.00 H new ATOM 0 HA ASP A 23 51.025 -21.957 -2.612 1.00 1.00 H new ATOM 0 HB2 ASP A 23 49.935 -19.473 -1.494 1.00 1.00 H new ATOM 0 HB3 ASP A 23 48.684 -20.692 -1.639 1.00 1.00 H new ATOM 323 N TRP A 24 48.620 -20.484 -4.359 1.00 1.00 N ATOM 324 CA TRP A 24 47.565 -20.742 -5.332 1.00 1.00 C ATOM 325 C TRP A 24 48.034 -21.740 -6.384 1.00 1.00 C ATOM 326 O TRP A 24 47.313 -22.674 -6.734 1.00 1.00 O ATOM 327 CB TRP A 24 47.152 -19.435 -6.012 1.00 1.00 C ATOM 328 CG TRP A 24 46.855 -19.697 -7.453 1.00 1.00 C ATOM 329 CD1 TRP A 24 45.672 -20.146 -7.934 1.00 1.00 C ATOM 330 CD2 TRP A 24 47.729 -19.533 -8.607 1.00 1.00 C ATOM 331 NE1 TRP A 24 45.766 -20.269 -9.309 1.00 1.00 N ATOM 332 CE2 TRP A 24 47.014 -19.903 -9.771 1.00 1.00 C ATOM 333 CE3 TRP A 24 49.060 -19.104 -8.756 1.00 1.00 C ATOM 334 CZ2 TRP A 24 47.599 -19.849 -11.037 1.00 1.00 C ATOM 335 CZ3 TRP A 24 49.653 -19.049 -10.028 1.00 1.00 C ATOM 336 CH2 TRP A 24 48.923 -19.420 -11.165 1.00 1.00 C ATOM 0 H TRP A 24 48.734 -19.503 -4.105 1.00 1.00 H new ATOM 0 HA TRP A 24 46.709 -21.165 -4.806 1.00 1.00 H new ATOM 0 HB2 TRP A 24 46.274 -19.017 -5.519 1.00 1.00 H new ATOM 0 HB3 TRP A 24 47.950 -18.698 -5.922 1.00 1.00 H new ATOM 0 HD1 TRP A 24 44.798 -20.371 -7.341 1.00 1.00 H new ATOM 0 HE1 TRP A 24 45.006 -20.591 -9.908 1.00 1.00 H new ATOM 0 HE3 TRP A 24 49.630 -18.815 -7.886 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 47.033 -20.136 -11.911 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 50.676 -18.719 -10.130 1.00 1.00 H new ATOM 0 HH2 TRP A 24 49.384 -19.374 -12.141 1.00 1.00 H new ATOM 347 N LYS A 25 49.248 -21.537 -6.887 1.00 1.00 N ATOM 348 CA LYS A 25 49.802 -22.429 -7.900 1.00 1.00 C ATOM 349 C LYS A 25 49.611 -23.885 -7.491 1.00 1.00 C ATOM 350 O LYS A 25 49.421 -24.759 -8.337 1.00 1.00 O ATOM 351 CB LYS A 25 51.292 -22.141 -8.092 1.00 1.00 C ATOM 352 CG LYS A 25 51.770 -22.780 -9.397 1.00 1.00 C ATOM 353 CD LYS A 25 53.245 -22.439 -9.623 1.00 1.00 C ATOM 354 CE LYS A 25 53.673 -22.918 -11.011 1.00 1.00 C ATOM 355 NZ LYS A 25 53.695 -21.761 -11.950 1.00 1.00 N ATOM 0 H LYS A 25 49.862 -20.770 -6.613 1.00 1.00 H new ATOM 0 HA LYS A 25 49.276 -22.255 -8.839 1.00 1.00 H new ATOM 0 HB2 LYS A 25 51.465 -21.065 -8.116 1.00 1.00 H new ATOM 0 HB3 LYS A 25 51.861 -22.537 -7.251 1.00 1.00 H new ATOM 0 HG2 LYS A 25 51.638 -23.861 -9.354 1.00 1.00 H new ATOM 0 HG3 LYS A 25 51.170 -22.418 -10.232 1.00 1.00 H new ATOM 0 HD2 LYS A 25 53.398 -21.363 -9.535 1.00 1.00 H new ATOM 0 HD3 LYS A 25 53.860 -22.912 -8.858 1.00 1.00 H new ATOM 0 HE2 LYS A 25 54.660 -23.378 -10.961 1.00 1.00 H new ATOM 0 HE3 LYS A 25 52.984 -23.681 -11.373 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 53.986 -22.086 -12.894 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 52.745 -21.341 -12.006 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 54.369 -21.048 -11.606 1.00 1.00 H new ATOM 369 N SER A 26 49.661 -24.138 -6.187 1.00 1.00 N ATOM 370 CA SER A 26 49.492 -25.493 -5.674 1.00 1.00 C ATOM 371 C SER A 26 48.066 -25.701 -5.176 1.00 1.00 C ATOM 372 O SER A 26 47.453 -26.737 -5.435 1.00 1.00 O ATOM 373 CB SER A 26 50.475 -25.743 -4.531 1.00 1.00 C ATOM 374 OG SER A 26 51.716 -26.182 -5.067 1.00 1.00 O ATOM 0 H SER A 26 49.816 -23.428 -5.471 1.00 1.00 H new ATOM 0 HA SER A 26 49.689 -26.197 -6.483 1.00 1.00 H new ATOM 0 HB2 SER A 26 50.618 -24.830 -3.953 1.00 1.00 H new ATOM 0 HB3 SER A 26 50.075 -26.493 -3.849 1.00 1.00 H new ATOM 0 HG SER A 26 52.350 -26.342 -4.337 1.00 1.00 H new ATOM 380 N SER A 27 47.542 -24.711 -4.461 1.00 1.00 N ATOM 381 CA SER A 27 46.186 -24.798 -3.933 1.00 1.00 C ATOM 382 C SER A 27 45.197 -24.137 -4.887 1.00 1.00 C ATOM 383 O SER A 27 44.179 -23.592 -4.460 1.00 1.00 O ATOM 384 CB SER A 27 46.112 -24.117 -2.566 1.00 1.00 C ATOM 385 OG SER A 27 47.342 -24.309 -1.879 1.00 1.00 O ATOM 0 H SER A 27 48.032 -23.845 -4.235 1.00 1.00 H new ATOM 0 HA SER A 27 45.924 -25.851 -3.828 1.00 1.00 H new ATOM 0 HB2 SER A 27 45.912 -23.052 -2.687 1.00 1.00 H new ATOM 0 HB3 SER A 27 45.289 -24.531 -1.984 1.00 1.00 H new ATOM 0 HG SER A 27 47.299 -23.872 -1.003 1.00 1.00 H new ATOM 391 N GLY A 28 45.505 -24.192 -6.179 1.00 1.00 N ATOM 392 CA GLY A 28 44.640 -23.598 -7.193 1.00 1.00 C ATOM 393 C GLY A 28 44.370 -24.588 -8.320 1.00 1.00 C ATOM 394 O GLY A 28 44.052 -24.195 -9.442 1.00 1.00 O ATOM 0 H GLY A 28 46.344 -24.640 -6.548 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.698 -23.291 -6.739 1.00 1.00 H new ATOM 0 HA3 GLY A 28 45.108 -22.700 -7.596 1.00 1.00 H new ATOM 398 N ALA A 29 44.499 -25.876 -8.009 1.00 1.00 N ATOM 399 CA ALA A 29 44.268 -26.923 -8.998 1.00 1.00 C ATOM 400 C ALA A 29 43.316 -27.978 -8.446 1.00 1.00 C ATOM 401 O ALA A 29 43.176 -29.060 -9.014 1.00 1.00 O ATOM 402 CB ALA A 29 45.594 -27.581 -9.381 1.00 1.00 C ATOM 0 H ALA A 29 44.761 -26.217 -7.084 1.00 1.00 H new ATOM 0 HA ALA A 29 43.819 -26.470 -9.882 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.413 -28.362 -10.120 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.264 -26.831 -9.802 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.052 -28.020 -8.494 1.00 1.00 H new ATOM 408 N LEU A 30 42.664 -27.653 -7.335 1.00 1.00 N ATOM 409 CA LEU A 30 41.726 -28.580 -6.716 1.00 1.00 C ATOM 410 C LEU A 30 40.542 -27.829 -6.116 1.00 1.00 C ATOM 411 O LEU A 30 39.409 -28.307 -6.155 1.00 1.00 O ATOM 412 CB LEU A 30 42.432 -29.387 -5.623 1.00 1.00 C ATOM 413 CG LEU A 30 43.323 -28.458 -4.796 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.175 -28.800 -3.312 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.782 -28.643 -5.218 1.00 1.00 C ATOM 0 H LEU A 30 42.767 -26.762 -6.849 1.00 1.00 H new ATOM 0 HA LEU A 30 41.356 -29.258 -7.485 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.696 -29.870 -4.980 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.032 -30.179 -6.071 1.00 1.00 H new ATOM 0 HG LEU A 30 43.024 -27.423 -4.963 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.809 -28.139 -2.721 1.00 1.00 H new ATOM 0 HD12 LEU A 30 42.136 -28.670 -3.011 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.475 -29.835 -3.145 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.418 -27.982 -4.629 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.081 -29.678 -5.050 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.888 -28.402 -6.276 1.00 1.00 H new ATOM 446 N PRO A 32 39.488 -24.715 -7.121 1.00 1.00 N ATOM 447 CA PRO A 32 38.737 -24.009 -8.191 1.00 1.00 C ATOM 448 C PRO A 32 37.966 -24.974 -9.084 1.00 1.00 C ATOM 449 O PRO A 32 37.012 -24.584 -9.758 1.00 1.00 O ATOM 450 CB PRO A 32 39.811 -23.266 -8.986 1.00 1.00 C ATOM 451 CG PRO A 32 41.130 -23.870 -8.615 1.00 1.00 C ATOM 452 CD PRO A 32 40.906 -24.861 -7.469 1.00 1.00 C ATOM 0 HA PRO A 32 37.983 -23.340 -7.777 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.632 -23.360 -10.057 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.796 -22.201 -8.753 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.569 -24.377 -9.474 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.831 -23.092 -8.312 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.135 -25.881 -7.777 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.548 -24.634 -6.618 1.00 1.00 H new ATOM 460 N ALA A 33 38.385 -26.235 -9.086 1.00 1.00 N ATOM 461 CA ALA A 33 37.723 -27.243 -9.901 1.00 1.00 C ATOM 462 C ALA A 33 36.287 -27.445 -9.435 1.00 1.00 C ATOM 463 O ALA A 33 35.341 -27.207 -10.186 1.00 1.00 O ATOM 464 CB ALA A 33 38.483 -28.568 -9.817 1.00 1.00 C ATOM 0 H ALA A 33 39.173 -26.580 -8.537 1.00 1.00 H new ATOM 0 HA ALA A 33 37.713 -26.899 -10.935 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.980 -29.316 -10.430 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.501 -28.427 -10.180 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.510 -28.907 -8.781 1.00 1.00 H new ATOM 470 N ILE A 34 36.129 -27.881 -8.190 1.00 1.00 N ATOM 471 CA ILE A 34 34.799 -28.105 -7.637 1.00 1.00 C ATOM 472 C ILE A 34 34.008 -26.805 -7.621 1.00 1.00 C ATOM 473 O ILE A 34 32.859 -26.763 -8.055 1.00 1.00 O ATOM 474 CB ILE A 34 34.906 -28.658 -6.216 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.164 -30.165 -6.277 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.598 -28.393 -5.466 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.554 -30.670 -4.889 1.00 1.00 C ATOM 0 H ILE A 34 36.897 -28.085 -7.550 1.00 1.00 H new ATOM 0 HA ILE A 34 34.281 -28.829 -8.265 1.00 1.00 H new ATOM 0 HB ILE A 34 35.728 -28.168 -5.694 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.272 -30.684 -6.627 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.959 -30.380 -6.991 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.673 -28.787 -4.453 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.413 -27.320 -5.425 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.775 -28.883 -5.986 1.00 1.00 H new ATOM 0 HD11 ILE A 34 35.738 -31.744 -4.931 1.00 1.00 H new ATOM 0 HD12 ILE A 34 36.458 -30.159 -4.557 1.00 1.00 H new ATOM 0 HD13 ILE A 34 34.745 -30.468 -4.188 1.00 1.00 H new ATOM 489 N TYR A 35 34.631 -25.744 -7.118 1.00 1.00 N ATOM 490 CA TYR A 35 33.970 -24.447 -7.057 1.00 1.00 C ATOM 491 C TYR A 35 33.214 -24.183 -8.354 1.00 1.00 C ATOM 492 O TYR A 35 32.059 -23.759 -8.336 1.00 1.00 O ATOM 493 CB TYR A 35 35.006 -23.344 -6.831 1.00 1.00 C ATOM 494 CG TYR A 35 34.759 -22.679 -5.495 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.530 -22.060 -5.240 1.00 1.00 C ATOM 496 CD2 TYR A 35 35.757 -22.685 -4.514 1.00 1.00 C ATOM 497 CE1 TYR A 35 33.299 -21.445 -4.003 1.00 1.00 C ATOM 498 CE2 TYR A 35 35.527 -22.071 -3.277 1.00 1.00 C ATOM 499 CZ TYR A 35 34.297 -21.451 -3.022 1.00 1.00 C ATOM 500 OH TYR A 35 34.070 -20.845 -1.803 1.00 1.00 O ATOM 0 H TYR A 35 35.582 -25.756 -6.751 1.00 1.00 H new ATOM 0 HA TYR A 35 33.263 -24.451 -6.227 1.00 1.00 H new ATOM 0 HB2 TYR A 35 36.011 -23.765 -6.858 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.947 -22.607 -7.632 1.00 1.00 H new ATOM 0 HD1 TYR A 35 32.760 -22.057 -5.997 1.00 1.00 H new ATOM 0 HD2 TYR A 35 36.705 -23.163 -4.711 1.00 1.00 H new ATOM 0 HE1 TYR A 35 32.351 -20.966 -3.806 1.00 1.00 H new ATOM 0 HE2 TYR A 35 36.297 -22.075 -2.520 1.00 1.00 H new ATOM 0 HH TYR A 35 34.864 -20.941 -1.237 1.00 1.00 H new ATOM 510 N MET A 36 33.876 -24.443 -9.476 1.00 1.00 N ATOM 511 CA MET A 36 33.262 -24.239 -10.779 1.00 1.00 C ATOM 512 C MET A 36 32.182 -25.285 -11.031 1.00 1.00 C ATOM 513 O MET A 36 31.019 -24.951 -11.254 1.00 1.00 O ATOM 514 CB MET A 36 34.327 -24.329 -11.874 1.00 1.00 C ATOM 515 CG MET A 36 34.938 -22.948 -12.117 1.00 1.00 C ATOM 516 SD MET A 36 35.233 -22.127 -10.529 1.00 1.00 S ATOM 517 CE MET A 36 34.216 -20.662 -10.839 1.00 1.00 C ATOM 0 H MET A 36 34.833 -24.794 -9.508 1.00 1.00 H new ATOM 0 HA MET A 36 32.804 -23.250 -10.795 1.00 1.00 H new ATOM 0 HB2 MET A 36 35.105 -25.034 -11.581 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.884 -24.708 -12.795 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.874 -23.045 -12.667 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.268 -22.346 -12.731 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.295 -19.978 -9.994 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.563 -20.163 -11.743 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.176 -20.962 -10.967 1.00 1.00 H new ATOM 527 N LEU A 37 32.577 -26.553 -10.992 1.00 1.00 N ATOM 528 CA LEU A 37 31.638 -27.645 -11.217 1.00 1.00 C ATOM 529 C LEU A 37 30.371 -27.441 -10.395 1.00 1.00 C ATOM 530 O LEU A 37 29.272 -27.767 -10.841 1.00 1.00 O ATOM 531 CB LEU A 37 32.287 -28.977 -10.836 1.00 1.00 C ATOM 532 CG LEU A 37 31.466 -30.129 -11.417 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.115 -30.615 -12.715 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.420 -31.280 -10.410 1.00 1.00 C ATOM 0 H LEU A 37 33.536 -26.849 -10.808 1.00 1.00 H new ATOM 0 HA LEU A 37 31.372 -27.659 -12.274 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.308 -29.017 -11.214 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.345 -29.068 -9.751 1.00 1.00 H new ATOM 0 HG LEU A 37 30.453 -29.784 -11.624 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.530 -31.436 -13.129 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.150 -29.796 -13.433 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.128 -30.960 -12.508 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.835 -32.102 -10.823 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.434 -31.624 -10.204 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.959 -30.936 -9.485 1.00 1.00 H new ATOM 546 N VAL A 38 30.534 -26.903 -9.190 1.00 1.00 N ATOM 547 CA VAL A 38 29.395 -26.664 -8.312 1.00 1.00 C ATOM 548 C VAL A 38 28.694 -25.354 -8.669 1.00 1.00 C ATOM 549 O VAL A 38 27.483 -25.223 -8.494 1.00 1.00 O ATOM 550 CB VAL A 38 29.861 -26.613 -6.856 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.813 -25.889 -6.008 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.044 -28.039 -6.332 1.00 1.00 C ATOM 0 H VAL A 38 31.436 -26.627 -8.802 1.00 1.00 H new ATOM 0 HA VAL A 38 28.688 -27.483 -8.443 1.00 1.00 H new ATOM 0 HB VAL A 38 30.808 -26.077 -6.796 1.00 1.00 H new ATOM 0 HG11 VAL A 38 29.146 -25.853 -4.971 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.681 -24.874 -6.382 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.865 -26.424 -6.067 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.376 -28.006 -5.294 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.096 -28.573 -6.392 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.791 -28.555 -6.935 1.00 1.00 H new ATOM 562 N PHE A 39 29.461 -24.389 -9.165 1.00 1.00 N ATOM 563 CA PHE A 39 28.896 -23.096 -9.535 1.00 1.00 C ATOM 564 C PHE A 39 28.023 -23.222 -10.779 1.00 1.00 C ATOM 565 O PHE A 39 26.830 -22.920 -10.743 1.00 1.00 O ATOM 566 CB PHE A 39 30.019 -22.090 -9.802 1.00 1.00 C ATOM 567 CG PHE A 39 29.420 -20.752 -10.167 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.964 -20.520 -11.471 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.321 -19.743 -9.201 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.409 -19.280 -11.808 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.766 -18.503 -9.538 1.00 1.00 C ATOM 572 CZ PHE A 39 28.311 -18.272 -10.842 1.00 1.00 C ATOM 0 H PHE A 39 30.466 -24.475 -9.319 1.00 1.00 H new ATOM 0 HA PHE A 39 28.280 -22.745 -8.707 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.649 -21.989 -8.918 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.657 -22.447 -10.610 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.041 -21.298 -12.216 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.673 -19.922 -8.196 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.057 -19.101 -12.813 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.689 -17.725 -8.793 1.00 1.00 H new ATOM 0 HZ PHE A 39 27.884 -17.315 -11.103 1.00 1.00 H new ATOM 582 N LEU A 40 28.623 -23.665 -11.878 1.00 1.00 N ATOM 583 CA LEU A 40 27.885 -23.819 -13.127 1.00 1.00 C ATOM 584 C LEU A 40 26.779 -24.856 -12.975 1.00 1.00 C ATOM 585 O LEU A 40 26.040 -25.134 -13.920 1.00 1.00 O ATOM 586 CB LEU A 40 28.834 -24.236 -14.255 1.00 1.00 C ATOM 587 CG LEU A 40 29.534 -25.546 -13.886 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.891 -26.705 -14.651 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.015 -25.451 -14.262 1.00 1.00 C ATOM 0 H LEU A 40 29.609 -23.922 -11.931 1.00 1.00 H new ATOM 0 HA LEU A 40 27.432 -22.859 -13.376 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.277 -24.360 -15.184 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.573 -23.454 -14.428 1.00 1.00 H new ATOM 0 HG LEU A 40 29.436 -25.720 -12.814 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.391 -27.637 -14.387 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.835 -26.773 -14.389 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.988 -26.532 -15.723 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.517 -26.382 -14.001 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.108 -25.277 -15.334 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.476 -24.626 -13.719 1.00 1.00 H new ATOM 601 N LEU A 41 26.669 -25.428 -11.781 1.00 1.00 N ATOM 602 CA LEU A 41 25.646 -26.434 -11.518 1.00 1.00 C ATOM 603 C LEU A 41 24.401 -25.790 -10.914 1.00 1.00 C ATOM 604 O LEU A 41 23.351 -25.726 -11.554 1.00 1.00 O ATOM 605 CB LEU A 41 26.188 -27.493 -10.557 1.00 1.00 C ATOM 606 CG LEU A 41 26.429 -28.800 -11.315 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.215 -29.767 -10.428 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.085 -29.432 -11.688 1.00 1.00 C ATOM 0 H LEU A 41 27.270 -25.215 -10.985 1.00 1.00 H new ATOM 0 HA LEU A 41 25.377 -26.904 -12.464 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.117 -27.147 -10.105 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.480 -27.657 -9.745 1.00 1.00 H new ATOM 0 HG LEU A 41 26.997 -28.592 -12.222 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.387 -30.698 -10.968 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.173 -29.320 -10.162 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.646 -29.973 -9.521 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.258 -30.363 -12.228 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.516 -29.639 -10.782 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.523 -28.745 -12.320 1.00 1.00 H new ATOM 620 N GLY A 42 24.525 -25.318 -9.678 1.00 1.00 N ATOM 621 CA GLY A 42 23.402 -24.685 -8.995 1.00 1.00 C ATOM 622 C GLY A 42 23.366 -23.186 -9.270 1.00 1.00 C ATOM 623 O GLY A 42 22.579 -22.456 -8.667 1.00 1.00 O ATOM 0 H GLY A 42 25.385 -25.361 -9.132 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.468 -25.141 -9.325 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.480 -24.859 -7.922 1.00 1.00 H new ATOM 627 N THR A 43 24.221 -22.735 -10.184 1.00 1.00 N ATOM 628 CA THR A 43 24.279 -21.318 -10.535 1.00 1.00 C ATOM 629 C THR A 43 24.207 -21.138 -12.048 1.00 1.00 C ATOM 630 O THR A 43 24.824 -20.231 -12.605 1.00 1.00 O ATOM 631 CB THR A 43 25.575 -20.701 -10.005 1.00 1.00 C ATOM 632 OG1 THR A 43 26.102 -21.523 -8.972 1.00 1.00 O ATOM 633 CG2 THR A 43 25.289 -19.304 -9.452 1.00 1.00 C ATOM 0 H THR A 43 24.879 -23.325 -10.692 1.00 1.00 H new ATOM 0 HA THR A 43 23.426 -20.814 -10.080 1.00 1.00 H new ATOM 0 HB THR A 43 26.300 -20.627 -10.816 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.334 -22.401 -9.339 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.213 -18.866 -9.075 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.886 -18.674 -10.245 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.564 -19.375 -8.641 1.00 1.00 H new ATOM 641 N THR A 44 23.446 -22.007 -12.704 1.00 1.00 N ATOM 642 CA THR A 44 23.295 -21.936 -14.153 1.00 1.00 C ATOM 643 C THR A 44 21.840 -22.158 -14.547 1.00 1.00 C ATOM 644 O THR A 44 21.258 -21.362 -15.286 1.00 1.00 O ATOM 645 CB THR A 44 24.174 -22.994 -14.822 1.00 1.00 C ATOM 646 OG1 THR A 44 25.535 -22.592 -14.749 1.00 1.00 O ATOM 647 CG2 THR A 44 23.763 -23.148 -16.287 1.00 1.00 C ATOM 0 H THR A 44 22.927 -22.764 -12.259 1.00 1.00 H new ATOM 0 HA THR A 44 23.604 -20.945 -14.486 1.00 1.00 H new ATOM 0 HB THR A 44 24.049 -23.948 -14.310 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.098 -23.262 -15.190 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.390 -23.902 -16.763 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.719 -23.457 -16.341 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.887 -22.195 -16.802 1.00 1.00 H new ATOM 655 N GLY A 45 21.256 -23.243 -14.048 1.00 1.00 N ATOM 656 CA GLY A 45 19.867 -23.560 -14.352 1.00 1.00 C ATOM 657 C GLY A 45 18.958 -23.177 -13.190 1.00 1.00 C ATOM 658 O GLY A 45 17.735 -23.172 -13.321 1.00 1.00 O ATOM 0 H GLY A 45 21.720 -23.913 -13.435 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.557 -23.030 -15.252 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.770 -24.626 -14.560 1.00 1.00 H new ATOM 662 N ASN A 46 19.567 -22.856 -12.054 1.00 1.00 N ATOM 663 CA ASN A 46 18.805 -22.470 -10.872 1.00 1.00 C ATOM 664 C ASN A 46 18.364 -21.014 -10.972 1.00 1.00 C ATOM 665 O ASN A 46 17.178 -20.705 -10.858 1.00 1.00 O ATOM 666 CB ASN A 46 19.656 -22.666 -9.616 1.00 1.00 C ATOM 667 CG ASN A 46 19.770 -21.350 -8.853 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.726 -20.515 -9.150 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 18.965 -21.078 -7.962 1.00 1.00 N flip ATOM 0 H ASN A 46 20.579 -22.855 -11.926 1.00 1.00 H new ATOM 0 HA ASN A 46 17.919 -23.101 -10.810 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.208 -23.428 -8.978 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.648 -23.024 -9.891 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.218 -21.733 -7.732 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.045 -20.197 -7.454 1.00 1.00 H new ATOM 676 N GLY A 47 19.326 -20.123 -11.189 1.00 1.00 N ATOM 677 CA GLY A 47 19.023 -18.701 -11.305 1.00 1.00 C ATOM 678 C GLY A 47 18.029 -18.449 -12.432 1.00 1.00 C ATOM 679 O GLY A 47 17.029 -17.757 -12.246 1.00 1.00 O ATOM 0 H GLY A 47 20.314 -20.357 -11.287 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.613 -18.334 -10.364 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.941 -18.143 -11.492 1.00 1.00 H new ATOM 683 N LEU A 48 18.310 -19.017 -13.600 1.00 1.00 N ATOM 684 CA LEU A 48 17.432 -18.847 -14.751 1.00 1.00 C ATOM 685 C LEU A 48 16.008 -19.268 -14.398 1.00 1.00 C ATOM 686 O LEU A 48 15.057 -18.518 -14.618 1.00 1.00 O ATOM 687 CB LEU A 48 17.944 -19.688 -15.926 1.00 1.00 C ATOM 688 CG LEU A 48 17.120 -19.391 -17.187 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.319 -17.934 -17.620 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.575 -20.318 -18.317 1.00 1.00 C ATOM 0 H LEU A 48 19.132 -19.595 -13.774 1.00 1.00 H new ATOM 0 HA LEU A 48 17.428 -17.795 -15.036 1.00 1.00 H new ATOM 0 HB2 LEU A 48 18.996 -19.468 -16.109 1.00 1.00 H new ATOM 0 HB3 LEU A 48 17.878 -20.748 -15.680 1.00 1.00 H new ATOM 0 HG LEU A 48 16.065 -19.557 -16.969 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.729 -17.737 -18.515 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.996 -17.269 -16.819 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.373 -17.759 -17.834 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.992 -20.111 -19.215 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.632 -20.149 -18.523 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.425 -21.356 -18.019 1.00 1.00 H new ATOM 702 N VAL A 49 15.870 -20.471 -13.850 1.00 1.00 N ATOM 703 CA VAL A 49 14.559 -20.981 -13.469 1.00 1.00 C ATOM 704 C VAL A 49 13.899 -20.052 -12.454 1.00 1.00 C ATOM 705 O VAL A 49 12.929 -19.362 -12.769 1.00 1.00 O ATOM 706 CB VAL A 49 14.697 -22.380 -12.869 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.451 -22.710 -12.045 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.846 -23.404 -13.996 1.00 1.00 C ATOM 0 H VAL A 49 16.645 -21.107 -13.661 1.00 1.00 H new ATOM 0 HA VAL A 49 13.935 -21.030 -14.361 1.00 1.00 H new ATOM 0 HB VAL A 49 15.576 -22.413 -12.226 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.551 -23.708 -11.618 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.342 -21.981 -11.242 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.571 -22.677 -12.687 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.945 -24.402 -13.570 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.966 -23.369 -14.638 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.734 -23.171 -14.584 1.00 1.00 H new ATOM 718 N LEU A 50 14.434 -20.037 -11.238 1.00 1.00 N ATOM 719 CA LEU A 50 13.890 -19.187 -10.185 1.00 1.00 C ATOM 720 C LEU A 50 13.617 -17.785 -10.722 1.00 1.00 C ATOM 721 O LEU A 50 12.719 -17.091 -10.245 1.00 1.00 O ATOM 722 CB LEU A 50 14.876 -19.105 -9.017 1.00 1.00 C ATOM 723 CG LEU A 50 15.141 -20.510 -8.463 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.191 -20.429 -7.355 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.847 -21.100 -7.891 1.00 1.00 C ATOM 0 H LEU A 50 15.238 -20.599 -10.958 1.00 1.00 H new ATOM 0 HA LEU A 50 12.953 -19.622 -9.838 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.810 -18.652 -9.349 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.473 -18.465 -8.233 1.00 1.00 H new ATOM 0 HG LEU A 50 15.502 -21.149 -9.269 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.381 -21.427 -6.960 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.116 -20.017 -7.759 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.826 -19.785 -6.555 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.044 -22.098 -7.500 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.480 -20.461 -7.088 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.096 -21.161 -8.678 1.00 1.00 H new ATOM 737 N TRP A 51 14.398 -17.376 -11.716 1.00 1.00 N ATOM 738 CA TRP A 51 14.231 -16.056 -12.312 1.00 1.00 C ATOM 739 C TRP A 51 13.052 -16.052 -13.280 1.00 1.00 C ATOM 740 O TRP A 51 12.239 -15.129 -13.279 1.00 1.00 O ATOM 741 CB TRP A 51 15.507 -15.654 -13.054 1.00 1.00 C ATOM 742 CG TRP A 51 15.272 -14.378 -13.796 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.464 -13.138 -13.289 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.809 -14.194 -15.165 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.147 -12.205 -14.260 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.738 -12.806 -15.434 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.448 -15.087 -16.190 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.323 -12.322 -16.675 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.030 -14.603 -17.440 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.967 -13.223 -17.682 1.00 1.00 C ATOM 0 H TRP A 51 15.148 -17.935 -12.123 1.00 1.00 H new ATOM 0 HA TRP A 51 14.034 -15.339 -11.515 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.327 -15.530 -12.347 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.800 -16.442 -13.748 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.808 -12.914 -12.290 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.208 -11.196 -14.125 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.493 -16.152 -16.014 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.277 -11.258 -16.856 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.755 -15.298 -18.220 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.644 -12.857 -18.645 1.00 1.00 H new ATOM 761 N THR A 52 12.966 -17.093 -14.102 1.00 1.00 N ATOM 762 CA THR A 52 11.880 -17.201 -15.067 1.00 1.00 C ATOM 763 C THR A 52 10.559 -17.458 -14.349 1.00 1.00 C ATOM 764 O THR A 52 9.592 -16.715 -14.520 1.00 1.00 O ATOM 765 CB THR A 52 12.160 -18.340 -16.050 1.00 1.00 C ATOM 766 OG1 THR A 52 13.311 -18.025 -16.821 1.00 1.00 O ATOM 767 CG2 THR A 52 10.958 -18.525 -16.976 1.00 1.00 C ATOM 0 H THR A 52 13.630 -17.867 -14.119 1.00 1.00 H new ATOM 0 HA THR A 52 11.810 -16.262 -15.616 1.00 1.00 H new ATOM 0 HB THR A 52 12.334 -19.263 -15.497 1.00 1.00 H new ATOM 0 HG1 THR A 52 14.114 -18.134 -16.270 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.159 -19.336 -17.675 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.076 -18.767 -16.383 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.781 -17.604 -17.531 1.00 1.00 H new ATOM 775 N VAL A 53 10.527 -18.515 -13.543 1.00 1.00 N ATOM 776 CA VAL A 53 9.322 -18.860 -12.800 1.00 1.00 C ATOM 777 C VAL A 53 8.763 -17.629 -12.095 1.00 1.00 C ATOM 778 O VAL A 53 7.571 -17.339 -12.184 1.00 1.00 O ATOM 779 CB VAL A 53 9.635 -19.945 -11.769 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.566 -19.934 -10.674 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.644 -21.312 -12.457 1.00 1.00 C ATOM 0 H VAL A 53 11.316 -19.143 -13.389 1.00 1.00 H new ATOM 0 HA VAL A 53 8.577 -19.235 -13.502 1.00 1.00 H new ATOM 0 HB VAL A 53 10.612 -19.753 -11.325 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.790 -20.708 -9.939 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.557 -18.960 -10.184 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.589 -20.126 -11.117 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.867 -22.087 -11.724 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.667 -21.503 -12.901 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.405 -21.321 -13.238 1.00 1.00 H new ATOM 791 N PHE A 54 9.633 -16.908 -11.397 1.00 1.00 N ATOM 792 CA PHE A 54 9.216 -15.708 -10.684 1.00 1.00 C ATOM 793 C PHE A 54 8.499 -14.752 -11.631 1.00 1.00 C ATOM 794 O PHE A 54 7.376 -14.325 -11.366 1.00 1.00 O ATOM 795 CB PHE A 54 10.435 -15.009 -10.077 1.00 1.00 C ATOM 796 CG PHE A 54 10.641 -15.491 -8.661 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.573 -16.858 -8.369 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.900 -14.569 -7.640 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.764 -17.305 -7.056 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.092 -15.015 -6.327 1.00 1.00 C ATOM 801 CZ PHE A 54 11.024 -16.383 -6.035 1.00 1.00 C ATOM 0 H PHE A 54 10.624 -17.132 -11.310 1.00 1.00 H new ATOM 0 HA PHE A 54 8.532 -15.998 -9.887 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.322 -15.217 -10.676 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.290 -13.929 -10.087 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.373 -17.569 -9.157 1.00 1.00 H new ATOM 0 HD2 PHE A 54 10.952 -13.514 -7.865 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.711 -18.360 -6.831 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.293 -14.304 -5.539 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.172 -16.727 -5.022 1.00 1.00 H new ATOM 811 N ARG A 55 9.158 -14.425 -12.738 1.00 1.00 N ATOM 812 CA ARG A 55 8.572 -13.524 -13.723 1.00 1.00 C ATOM 813 C ARG A 55 7.383 -14.191 -14.403 1.00 1.00 C ATOM 814 O ARG A 55 6.523 -13.520 -14.976 1.00 1.00 O ATOM 815 CB ARG A 55 9.621 -13.148 -14.772 1.00 1.00 C ATOM 816 CG ARG A 55 10.302 -11.839 -14.369 1.00 1.00 C ATOM 817 CD ARG A 55 11.668 -11.739 -15.049 1.00 1.00 C ATOM 818 NE ARG A 55 11.685 -12.536 -16.271 1.00 1.00 N ATOM 819 CZ ARG A 55 11.192 -12.059 -17.409 1.00 1.00 C ATOM 820 NH1 ARG A 55 10.671 -10.863 -17.443 1.00 1.00 N ATOM 821 NH2 ARG A 55 11.226 -12.788 -18.491 1.00 1.00 N ATOM 0 H ARG A 55 10.090 -14.767 -12.974 1.00 1.00 H new ATOM 0 HA ARG A 55 8.230 -12.622 -13.215 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.362 -13.943 -14.862 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.150 -13.039 -15.749 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.680 -10.991 -14.655 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.420 -11.797 -13.286 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.890 -10.698 -15.283 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.446 -12.086 -14.369 1.00 1.00 H new ATOM 0 HE ARG A 55 12.082 -13.475 -16.251 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.642 -10.295 -16.596 1.00 1.00 H new ATOM 0 HH12 ARG A 55 10.292 -10.496 -18.316 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.631 -13.724 -18.463 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.848 -12.422 -19.365 1.00 1.00 H new ATOM 835 N LYS A 56 7.341 -15.517 -14.330 1.00 1.00 N ATOM 836 CA LYS A 56 6.255 -16.275 -14.936 1.00 1.00 C ATOM 837 C LYS A 56 4.996 -16.172 -14.084 1.00 1.00 C ATOM 838 O LYS A 56 3.928 -15.810 -14.575 1.00 1.00 O ATOM 839 CB LYS A 56 6.662 -17.743 -15.069 1.00 1.00 C ATOM 840 CG LYS A 56 5.766 -18.429 -16.098 1.00 1.00 C ATOM 841 CD LYS A 56 6.490 -18.481 -17.444 1.00 1.00 C ATOM 842 CE LYS A 56 5.562 -19.082 -18.501 1.00 1.00 C ATOM 843 NZ LYS A 56 5.104 -20.427 -18.054 1.00 1.00 N ATOM 0 H LYS A 56 8.044 -16.086 -13.859 1.00 1.00 H new ATOM 0 HA LYS A 56 6.049 -15.862 -15.923 1.00 1.00 H new ATOM 0 HB2 LYS A 56 7.706 -17.816 -15.374 1.00 1.00 H new ATOM 0 HB3 LYS A 56 6.576 -18.244 -14.105 1.00 1.00 H new ATOM 0 HG2 LYS A 56 5.518 -19.437 -15.766 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.826 -17.886 -16.198 1.00 1.00 H new ATOM 0 HD2 LYS A 56 6.797 -17.479 -17.742 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.397 -19.080 -17.358 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.704 -18.429 -18.661 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.084 -19.162 -19.455 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.059 -21.068 -18.872 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.772 -20.806 -17.353 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.160 -20.347 -17.625 1.00 1.00 H new ATOM 857 N LYS A 57 5.134 -16.495 -12.802 1.00 1.00 N ATOM 858 CA LYS A 57 4.003 -16.437 -11.886 1.00 1.00 C ATOM 859 C LYS A 57 3.630 -14.988 -11.588 1.00 1.00 C ATOM 860 O LYS A 57 2.523 -14.702 -11.132 1.00 1.00 O ATOM 861 CB LYS A 57 4.349 -17.157 -10.586 1.00 1.00 C ATOM 862 CG LYS A 57 5.069 -16.197 -9.642 1.00 1.00 C ATOM 863 CD LYS A 57 5.834 -17.012 -8.606 1.00 1.00 C ATOM 864 CE LYS A 57 6.304 -16.094 -7.474 1.00 1.00 C ATOM 865 NZ LYS A 57 7.737 -16.368 -7.176 1.00 1.00 N ATOM 0 H LYS A 57 6.011 -16.797 -12.377 1.00 1.00 H new ATOM 0 HA LYS A 57 3.151 -16.929 -12.356 1.00 1.00 H new ATOM 0 HB2 LYS A 57 3.441 -17.533 -10.115 1.00 1.00 H new ATOM 0 HB3 LYS A 57 4.981 -18.020 -10.794 1.00 1.00 H new ATOM 0 HG2 LYS A 57 5.753 -15.559 -10.201 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.351 -15.540 -9.151 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.197 -17.801 -8.207 1.00 1.00 H new ATOM 0 HD3 LYS A 57 6.691 -17.499 -9.072 1.00 1.00 H new ATOM 0 HE2 LYS A 57 6.174 -15.050 -7.760 1.00 1.00 H new ATOM 0 HE3 LYS A 57 5.698 -16.258 -6.583 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 8.220 -15.477 -6.944 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 7.805 -17.019 -6.368 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 8.188 -16.800 -8.008 1.00 1.00 H new ATOM 879 N GLY A 58 4.564 -14.080 -11.849 1.00 1.00 N ATOM 880 CA GLY A 58 4.327 -12.662 -11.607 1.00 1.00 C ATOM 881 C GLY A 58 3.489 -12.051 -12.723 1.00 1.00 C ATOM 882 O GLY A 58 2.722 -11.116 -12.495 1.00 1.00 O ATOM 0 H GLY A 58 5.486 -14.299 -12.226 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.818 -12.532 -10.652 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.280 -12.138 -11.534 1.00 1.00 H new ATOM 886 N HIS A 59 3.641 -12.584 -13.931 1.00 1.00 N ATOM 887 CA HIS A 59 2.891 -12.082 -15.076 1.00 1.00 C ATOM 888 C HIS A 59 1.408 -11.980 -14.743 1.00 1.00 C ATOM 889 O HIS A 59 0.718 -11.070 -15.205 1.00 1.00 O ATOM 890 CB HIS A 59 3.085 -13.012 -16.276 1.00 1.00 C ATOM 891 CG HIS A 59 1.747 -13.315 -16.894 1.00 1.00 C ATOM 892 ND1 HIS A 59 0.755 -14.198 -16.547 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 1.293 -12.662 -18.029 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 -0.299 -14.096 -17.451 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 0.077 -13.157 -18.323 1.00 1.00 N flip ATOM 0 H HIS A 59 4.272 -13.358 -14.141 1.00 1.00 H new ATOM 0 HA HIS A 59 3.264 -11.088 -15.323 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.740 -12.544 -17.011 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.570 -13.936 -15.960 1.00 1.00 H new ATOM 0 HD2 HIS A 59 1.820 -11.895 -18.578 1.00 1.00 H new ATOM 0 HE1 HIS A 59 -1.222 -14.656 -17.448 1.00 1.00 H new ATOM 0 HE2 HIS A 59 -0.489 -12.852 -19.115 1.00 1.00 H new