USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 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 41 THR OG1 : rot -168:sc= -0.704 USER MOD Set 1.2: A 45 GLN : amide:sc= -0.0286 K(o=-0.73,f=-3.9!) USER MOD Set 2.1: A 25 GLN : amide:sc= -4.52! C(o=-7.1!,f=-13!) USER MOD Set 2.2: A 40 THR OG1 : rot 83:sc= -2.61! USER MOD Set 3.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 60 MET CE :methyl -136:sc= -2.89 (180deg=-6.91!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0132 K(o=-0.013,f=-1.8!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -124:sc= -0.0213 (180deg=-0.307) USER MOD Single : A 46 GLN : amide:sc= -0.197 X(o=-0.2,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot -7:sc= 0.983 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.19 K(o=-1.2,f=-3.5!) USER MOD Single : A 57 GLN : amide:sc= -0.0519 X(o=-0.052,f=-0.34) USER MOD Single : A 59 TYR OH : rot 125:sc= -0.0678 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.771 -3.618 -1.700 1.00 0.00 N ATOM 151 CA PHE A 11 10.462 -3.769 -2.395 1.00 0.00 C ATOM 152 C PHE A 11 9.871 -5.142 -2.084 1.00 0.00 C ATOM 153 O PHE A 11 10.578 -6.121 -1.953 1.00 0.00 O ATOM 154 CB PHE A 11 10.769 -3.642 -3.892 1.00 0.00 C ATOM 155 CG PHE A 11 10.107 -2.404 -4.454 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.814 -2.045 -4.050 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.789 -1.615 -5.388 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.206 -0.901 -4.575 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.180 -0.471 -5.914 1.00 0.00 C ATOM 160 CZ PHE A 11 8.890 -0.113 -5.508 1.00 0.00 C ATOM 0 HA PHE A 11 9.738 -3.020 -2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.847 -3.590 -4.047 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.413 -4.526 -4.421 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.286 -2.654 -3.331 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.785 -1.890 -5.702 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.210 -0.626 -4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.707 0.137 -6.635 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.422 0.771 -5.914 1.00 0.00 H new ATOM 170 N VAL A 12 8.577 -5.224 -1.961 1.00 0.00 N ATOM 171 CA VAL A 12 7.935 -6.534 -1.652 1.00 0.00 C ATOM 172 C VAL A 12 8.421 -7.612 -2.624 1.00 0.00 C ATOM 173 O VAL A 12 8.610 -7.362 -3.799 1.00 0.00 O ATOM 174 CB VAL A 12 6.434 -6.295 -1.834 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.929 -5.358 -0.735 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.169 -5.663 -3.208 1.00 0.00 C ATOM 0 H VAL A 12 7.933 -4.439 -2.061 1.00 0.00 H new ATOM 0 HA VAL A 12 8.178 -6.879 -0.647 1.00 0.00 H new ATOM 0 HB VAL A 12 5.909 -7.248 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.860 -5.188 -0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.109 -5.811 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.458 -4.407 -0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.099 -5.496 -3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.696 -4.711 -3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.524 -6.333 -3.991 1.00 0.00 H new ATOM 186 N SER A 13 8.618 -8.811 -2.150 1.00 0.00 N ATOM 187 CA SER A 13 9.077 -9.901 -3.058 1.00 0.00 C ATOM 188 C SER A 13 8.021 -10.136 -4.138 1.00 0.00 C ATOM 189 O SER A 13 8.317 -10.580 -5.230 1.00 0.00 O ATOM 190 CB SER A 13 9.221 -11.133 -2.166 1.00 0.00 C ATOM 191 OG SER A 13 9.739 -12.210 -2.936 1.00 0.00 O ATOM 0 H SER A 13 8.482 -9.083 -1.177 1.00 0.00 H new ATOM 0 HA SER A 13 10.014 -9.664 -3.562 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.886 -10.916 -1.330 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.254 -11.405 -1.742 1.00 0.00 H new ATOM 0 HG SER A 13 9.835 -13.002 -2.367 1.00 0.00 H new ATOM 197 N LYS A 14 6.788 -9.831 -3.837 1.00 0.00 N ATOM 198 CA LYS A 14 5.700 -10.023 -4.839 1.00 0.00 C ATOM 199 C LYS A 14 4.465 -9.222 -4.422 1.00 0.00 C ATOM 200 O LYS A 14 4.502 -8.451 -3.484 1.00 0.00 O ATOM 201 CB LYS A 14 5.402 -11.523 -4.824 1.00 0.00 C ATOM 202 CG LYS A 14 4.971 -11.950 -3.419 1.00 0.00 C ATOM 203 CD LYS A 14 3.832 -12.966 -3.521 1.00 0.00 C ATOM 204 CE LYS A 14 4.409 -14.384 -3.492 1.00 0.00 C ATOM 205 NZ LYS A 14 3.656 -15.127 -4.541 1.00 0.00 N ATOM 0 H LYS A 14 6.486 -9.456 -2.938 1.00 0.00 H new ATOM 0 HA LYS A 14 5.984 -9.680 -5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.615 -11.754 -5.542 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.286 -12.082 -5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.815 -12.387 -2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.647 -11.081 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.133 -12.829 -2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.271 -12.809 -4.442 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.479 -14.379 -3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.279 -14.843 -2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.995 -16.109 -4.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.642 -15.120 -4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.805 -14.671 -5.464 1.00 0.00 H new ATOM 219 N ARG A 15 3.374 -9.394 -5.114 1.00 0.00 N ATOM 220 CA ARG A 15 2.140 -8.637 -4.755 1.00 0.00 C ATOM 221 C ARG A 15 1.591 -9.128 -3.412 1.00 0.00 C ATOM 222 O ARG A 15 2.305 -9.692 -2.606 1.00 0.00 O ATOM 223 CB ARG A 15 1.155 -8.935 -5.884 1.00 0.00 C ATOM 224 CG ARG A 15 0.889 -10.438 -5.942 1.00 0.00 C ATOM 225 CD ARG A 15 1.551 -11.029 -7.189 1.00 0.00 C ATOM 226 NE ARG A 15 0.469 -11.793 -7.871 1.00 0.00 N ATOM 227 CZ ARG A 15 0.629 -12.193 -9.104 1.00 0.00 C ATOM 228 NH1 ARG A 15 1.728 -12.801 -9.454 1.00 0.00 N ATOM 229 NH2 ARG A 15 -0.310 -11.984 -9.984 1.00 0.00 N ATOM 0 H ARG A 15 3.282 -10.024 -5.911 1.00 0.00 H new ATOM 0 HA ARG A 15 2.324 -7.568 -4.647 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.222 -8.396 -5.719 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.560 -8.589 -6.835 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.280 -10.921 -5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.184 -10.627 -5.964 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.949 -10.246 -7.834 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.386 -11.678 -6.923 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.397 -12.004 -7.375 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.462 -12.964 -8.765 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.853 -13.114 -10.417 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.169 -11.508 -9.710 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.185 -12.296 -10.947 1.00 0.00 H new ATOM 243 N ILE A 16 0.327 -8.915 -3.163 1.00 0.00 N ATOM 244 CA ILE A 16 -0.272 -9.367 -1.867 1.00 0.00 C ATOM 245 C ILE A 16 -1.724 -9.794 -2.110 1.00 0.00 C ATOM 246 O ILE A 16 -2.284 -9.485 -3.140 1.00 0.00 O ATOM 247 CB ILE A 16 -0.231 -8.154 -0.901 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.828 -7.119 -1.340 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.100 -8.652 0.509 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.971 -6.015 -0.281 1.00 0.00 C ATOM 0 H ILE A 16 -0.319 -8.448 -3.799 1.00 0.00 H new ATOM 0 HA ILE A 16 0.274 -10.211 -1.446 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.206 -7.667 -0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.788 -7.613 -1.491 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.542 -6.680 -2.296 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.131 -7.806 1.196 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.665 -9.356 0.835 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.070 -9.149 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.721 -5.294 -0.606 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.014 -5.509 -0.151 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.279 -6.457 0.666 1.00 0.00 H new ATOM 262 N PRO A 17 -2.294 -10.486 -1.155 1.00 0.00 N ATOM 263 CA PRO A 17 -3.690 -10.931 -1.275 1.00 0.00 C ATOM 264 C PRO A 17 -4.626 -9.872 -0.680 1.00 0.00 C ATOM 265 O PRO A 17 -4.579 -9.586 0.497 1.00 0.00 O ATOM 266 CB PRO A 17 -3.717 -12.212 -0.452 1.00 0.00 C ATOM 267 CG PRO A 17 -2.590 -12.086 0.529 1.00 0.00 C ATOM 268 CD PRO A 17 -1.710 -10.931 0.106 1.00 0.00 C ATOM 0 HA PRO A 17 -4.017 -11.086 -2.303 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.672 -12.328 0.061 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.588 -13.088 -1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.979 -11.917 1.533 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.012 -13.010 0.562 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.712 -10.134 0.850 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.674 -11.245 -0.023 1.00 0.00 H new ATOM 276 N GLU A 18 -5.463 -9.282 -1.490 1.00 0.00 N ATOM 277 CA GLU A 18 -6.394 -8.229 -0.977 1.00 0.00 C ATOM 278 C GLU A 18 -7.088 -8.689 0.311 1.00 0.00 C ATOM 279 O GLU A 18 -7.501 -7.887 1.124 1.00 0.00 O ATOM 280 CB GLU A 18 -7.421 -8.034 -2.095 1.00 0.00 C ATOM 281 CG GLU A 18 -8.190 -6.732 -1.860 1.00 0.00 C ATOM 282 CD GLU A 18 -9.673 -6.954 -2.161 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.968 -7.501 -3.210 1.00 0.00 O ATOM 284 OE2 GLU A 18 -10.489 -6.572 -1.338 1.00 0.00 O ATOM 0 H GLU A 18 -5.544 -9.482 -2.487 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.867 -7.307 -0.731 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.920 -8.003 -3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.111 -8.877 -2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.063 -6.403 -0.829 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.793 -5.942 -2.498 1.00 0.00 H new ATOM 291 N ASN A 19 -7.222 -9.972 0.503 1.00 0.00 N ATOM 292 CA ASN A 19 -7.890 -10.473 1.741 1.00 0.00 C ATOM 293 C ASN A 19 -7.011 -10.221 2.973 1.00 0.00 C ATOM 294 O ASN A 19 -7.457 -10.353 4.096 1.00 0.00 O ATOM 295 CB ASN A 19 -8.069 -11.974 1.510 1.00 0.00 C ATOM 296 CG ASN A 19 -9.199 -12.206 0.507 1.00 0.00 C ATOM 297 OD1 ASN A 19 -9.927 -11.293 0.172 1.00 0.00 O ATOM 298 ND2 ASN A 19 -9.378 -13.399 0.009 1.00 0.00 N ATOM 0 H ASN A 19 -6.900 -10.695 -0.141 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.838 -9.967 1.927 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.142 -12.408 1.136 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.297 -12.473 2.452 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.129 -13.564 -0.661 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.767 -14.166 0.290 1.00 0.00 H new ATOM 305 N ARG A 20 -5.769 -9.871 2.776 1.00 0.00 N ATOM 306 CA ARG A 20 -4.870 -9.625 3.939 1.00 0.00 C ATOM 307 C ARG A 20 -4.502 -8.145 4.032 1.00 0.00 C ATOM 308 O ARG A 20 -4.305 -7.608 5.106 1.00 0.00 O ATOM 309 CB ARG A 20 -3.630 -10.458 3.637 1.00 0.00 C ATOM 310 CG ARG A 20 -3.965 -11.940 3.787 1.00 0.00 C ATOM 311 CD ARG A 20 -2.709 -12.708 4.206 1.00 0.00 C ATOM 312 NE ARG A 20 -2.974 -14.122 3.815 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.139 -14.751 3.036 1.00 0.00 C ATOM 314 NH1 ARG A 20 -0.993 -15.165 3.504 1.00 0.00 N ATOM 315 NH2 ARG A 20 -2.449 -14.966 1.785 1.00 0.00 N ATOM 0 H ARG A 20 -5.338 -9.745 1.860 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.337 -9.891 4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.279 -10.254 2.625 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.822 -10.186 4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.750 -12.073 4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.348 -12.334 2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.823 -12.319 3.704 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.532 -12.621 5.278 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.809 -14.598 4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.750 -14.997 4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.341 -15.657 2.894 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.344 -14.642 1.418 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.796 -15.458 1.175 1.00 0.00 H new ATOM 329 N VAL A 21 -4.392 -7.487 2.916 1.00 0.00 N ATOM 330 CA VAL A 21 -4.020 -6.042 2.933 1.00 0.00 C ATOM 331 C VAL A 21 -5.162 -5.199 3.502 1.00 0.00 C ATOM 332 O VAL A 21 -6.319 -5.557 3.405 1.00 0.00 O ATOM 333 CB VAL A 21 -3.771 -5.665 1.475 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.188 -4.254 1.420 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.783 -6.651 0.842 1.00 0.00 C ATOM 0 H VAL A 21 -4.543 -7.885 1.989 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.145 -5.863 3.558 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.711 -5.701 0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.007 -3.976 0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.892 -3.552 1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.249 -4.227 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.610 -6.376 -0.198 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.839 -6.621 1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.196 -7.659 0.887 1.00 0.00 H new ATOM 345 N VAL A 22 -4.847 -4.078 4.092 1.00 0.00 N ATOM 346 CA VAL A 22 -5.910 -3.216 4.663 1.00 0.00 C ATOM 347 C VAL A 22 -5.777 -1.785 4.146 1.00 0.00 C ATOM 348 O VAL A 22 -6.756 -1.110 3.894 1.00 0.00 O ATOM 349 CB VAL A 22 -5.683 -3.243 6.171 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.983 -4.636 6.709 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.230 -2.880 6.503 1.00 0.00 C ATOM 0 H VAL A 22 -3.896 -3.725 4.201 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.904 -3.568 4.386 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.347 -2.513 6.634 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.820 -4.653 7.787 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.020 -4.893 6.495 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.324 -5.360 6.231 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.087 -2.904 7.583 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.559 -3.598 6.032 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.011 -1.879 6.130 1.00 0.00 H new ATOM 361 N SER A 23 -4.576 -1.314 4.012 1.00 0.00 N ATOM 362 CA SER A 23 -4.371 0.079 3.540 1.00 0.00 C ATOM 363 C SER A 23 -2.884 0.326 3.288 1.00 0.00 C ATOM 364 O SER A 23 -2.035 -0.254 3.937 1.00 0.00 O ATOM 365 CB SER A 23 -4.874 0.936 4.694 1.00 0.00 C ATOM 366 OG SER A 23 -4.690 2.312 4.380 1.00 0.00 O ATOM 0 H SER A 23 -3.722 -1.835 4.210 1.00 0.00 H new ATOM 0 HA SER A 23 -4.889 0.298 2.606 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.929 0.732 4.879 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.336 0.686 5.608 1.00 0.00 H new ATOM 0 HG SER A 23 -5.015 2.863 5.122 1.00 0.00 H new ATOM 372 N TYR A 24 -2.557 1.157 2.340 1.00 0.00 N ATOM 373 CA TYR A 24 -1.125 1.402 2.044 1.00 0.00 C ATOM 374 C TYR A 24 -0.630 2.725 2.636 1.00 0.00 C ATOM 375 O TYR A 24 -1.313 3.406 3.373 1.00 0.00 O ATOM 376 CB TYR A 24 -1.059 1.447 0.515 1.00 0.00 C ATOM 377 CG TYR A 24 -1.718 2.711 0.003 1.00 0.00 C ATOM 378 CD1 TYR A 24 -0.981 3.901 -0.085 1.00 0.00 C ATOM 379 CD2 TYR A 24 -3.063 2.694 -0.376 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.593 5.069 -0.555 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.674 3.861 -0.847 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.939 5.050 -0.935 1.00 0.00 C ATOM 383 OH TYR A 24 -3.544 6.201 -1.398 1.00 0.00 O ATOM 0 H TYR A 24 -3.218 1.674 1.761 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.490 0.631 2.481 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.020 1.410 0.187 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.557 0.573 0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.058 3.916 0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.632 1.779 -0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.026 5.985 -0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.713 3.845 -1.143 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.480 6.012 -1.619 1.00 0.00 H new ATOM 393 N GLN A 25 0.566 3.077 2.272 1.00 0.00 N ATOM 394 CA GLN A 25 1.189 4.342 2.732 1.00 0.00 C ATOM 395 C GLN A 25 2.121 4.810 1.616 1.00 0.00 C ATOM 396 O GLN A 25 3.228 4.335 1.490 1.00 0.00 O ATOM 397 CB GLN A 25 1.978 3.970 3.989 1.00 0.00 C ATOM 398 CG GLN A 25 1.008 3.696 5.141 1.00 0.00 C ATOM 399 CD GLN A 25 0.711 2.197 5.211 1.00 0.00 C ATOM 400 OE1 GLN A 25 1.525 1.387 4.821 1.00 0.00 O ATOM 401 NE2 GLN A 25 -0.431 1.793 5.698 1.00 0.00 N ATOM 0 H GLN A 25 1.157 2.521 1.654 1.00 0.00 H new ATOM 0 HA GLN A 25 0.478 5.138 2.953 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.591 3.089 3.799 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.658 4.779 4.257 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.439 4.037 6.082 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.084 4.254 4.993 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.115 2.475 6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.639 0.796 5.751 1.00 0.00 H new ATOM 410 N LEU A 26 1.665 5.688 0.772 1.00 0.00 N ATOM 411 CA LEU A 26 2.518 6.128 -0.367 1.00 0.00 C ATOM 412 C LEU A 26 3.808 6.793 0.113 1.00 0.00 C ATOM 413 O LEU A 26 3.815 7.578 1.038 1.00 0.00 O ATOM 414 CB LEU A 26 1.660 7.118 -1.155 1.00 0.00 C ATOM 415 CG LEU A 26 1.061 6.418 -2.379 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.250 7.425 -3.197 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.187 5.847 -3.248 1.00 0.00 C ATOM 0 H LEU A 26 0.742 6.120 0.819 1.00 0.00 H new ATOM 0 HA LEU A 26 2.831 5.279 -0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.864 7.509 -0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.265 7.969 -1.470 1.00 0.00 H new ATOM 0 HG LEU A 26 0.411 5.608 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.176 6.927 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.553 7.831 -2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.901 8.236 -3.525 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.759 5.350 -4.118 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.839 6.656 -3.577 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.766 5.128 -2.668 1.00 0.00 H new ATOM 429 N SER A 27 4.901 6.481 -0.531 1.00 0.00 N ATOM 430 CA SER A 27 6.206 7.082 -0.150 1.00 0.00 C ATOM 431 C SER A 27 6.838 7.761 -1.368 1.00 0.00 C ATOM 432 O SER A 27 6.614 7.363 -2.494 1.00 0.00 O ATOM 433 CB SER A 27 7.068 5.907 0.310 1.00 0.00 C ATOM 434 OG SER A 27 8.385 6.369 0.581 1.00 0.00 O ATOM 0 H SER A 27 4.942 5.828 -1.313 1.00 0.00 H new ATOM 0 HA SER A 27 6.103 7.838 0.628 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.638 5.453 1.203 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.092 5.135 -0.459 1.00 0.00 H new ATOM 0 HG SER A 27 8.940 5.618 0.878 1.00 0.00 H new ATOM 561 N GLY A 36 8.058 4.280 -4.151 1.00 0.00 N ATOM 562 CA GLY A 36 7.183 3.075 -4.182 1.00 0.00 C ATOM 563 C GLY A 36 6.068 3.245 -3.151 1.00 0.00 C ATOM 564 O GLY A 36 6.014 4.232 -2.448 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.759 2.943 -5.177 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.766 2.180 -3.963 1.00 0.00 H new ATOM 568 N VAL A 37 5.178 2.294 -3.043 1.00 0.00 N ATOM 569 CA VAL A 37 4.082 2.427 -2.044 1.00 0.00 C ATOM 570 C VAL A 37 4.349 1.485 -0.875 1.00 0.00 C ATOM 571 O VAL A 37 5.198 0.623 -0.953 1.00 0.00 O ATOM 572 CB VAL A 37 2.811 2.013 -2.783 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.594 2.276 -1.893 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.682 2.825 -4.072 1.00 0.00 C ATOM 0 H VAL A 37 5.163 1.439 -3.599 1.00 0.00 H new ATOM 0 HA VAL A 37 4.000 3.437 -1.643 1.00 0.00 H new ATOM 0 HB VAL A 37 2.863 0.952 -3.025 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.687 1.981 -2.420 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.684 1.698 -0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.543 3.337 -1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.775 2.529 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.631 3.887 -3.830 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.548 2.639 -4.707 1.00 0.00 H new ATOM 584 N ILE A 38 3.639 1.632 0.205 1.00 0.00 N ATOM 585 CA ILE A 38 3.866 0.716 1.360 1.00 0.00 C ATOM 586 C ILE A 38 2.532 0.115 1.805 1.00 0.00 C ATOM 587 O ILE A 38 1.634 0.814 2.223 1.00 0.00 O ATOM 588 CB ILE A 38 4.498 1.588 2.455 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.972 1.831 2.111 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.419 0.871 3.807 1.00 0.00 C ATOM 591 CD1 ILE A 38 6.100 3.040 1.184 1.00 0.00 C ATOM 0 H ILE A 38 2.917 2.339 0.341 1.00 0.00 H new ATOM 0 HA ILE A 38 4.518 -0.123 1.116 1.00 0.00 H new ATOM 0 HB ILE A 38 3.960 2.534 2.514 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.544 2.000 3.023 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.392 0.948 1.630 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.870 1.497 4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.375 0.681 4.058 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.956 -0.076 3.749 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.150 3.205 0.945 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.543 2.855 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.697 3.923 1.680 1.00 0.00 H new ATOM 603 N PHE A 39 2.392 -1.177 1.704 1.00 0.00 N ATOM 604 CA PHE A 39 1.107 -1.809 2.107 1.00 0.00 C ATOM 605 C PHE A 39 1.240 -2.530 3.443 1.00 0.00 C ATOM 606 O PHE A 39 2.223 -3.190 3.717 1.00 0.00 O ATOM 607 CB PHE A 39 0.787 -2.809 1.002 1.00 0.00 C ATOM 608 CG PHE A 39 0.189 -2.079 -0.171 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.022 -1.527 -1.149 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.200 -1.960 -0.286 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.466 -0.855 -2.242 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.757 -1.289 -1.377 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.926 -0.736 -2.355 1.00 0.00 C ATOM 0 H PHE A 39 3.107 -1.819 1.362 1.00 0.00 H new ATOM 0 HA PHE A 39 0.322 -1.063 2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.693 -3.333 0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.091 -3.564 1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.094 -1.620 -1.060 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.842 -2.387 0.470 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.108 -0.428 -2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.830 -1.198 -1.465 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.357 -0.217 -3.198 1.00 0.00 H new ATOM 623 N THR A 40 0.239 -2.420 4.266 1.00 0.00 N ATOM 624 CA THR A 40 0.270 -3.107 5.578 1.00 0.00 C ATOM 625 C THR A 40 -0.738 -4.255 5.568 1.00 0.00 C ATOM 626 O THR A 40 -1.789 -4.165 4.965 1.00 0.00 O ATOM 627 CB THR A 40 -0.129 -2.033 6.599 1.00 0.00 C ATOM 628 OG1 THR A 40 0.941 -1.111 6.753 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.441 -2.685 7.951 1.00 0.00 C ATOM 0 H THR A 40 -0.606 -1.878 4.082 1.00 0.00 H new ATOM 0 HA THR A 40 1.245 -3.534 5.813 1.00 0.00 H new ATOM 0 HB THR A 40 -1.017 -1.511 6.243 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.903 -0.443 6.037 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.723 -1.915 8.670 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.263 -3.391 7.833 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.441 -3.213 8.313 1.00 0.00 H new ATOM 637 N THR A 41 -0.431 -5.332 6.225 1.00 0.00 N ATOM 638 CA THR A 41 -1.379 -6.477 6.254 1.00 0.00 C ATOM 639 C THR A 41 -2.229 -6.423 7.527 1.00 0.00 C ATOM 640 O THR A 41 -1.841 -5.842 8.519 1.00 0.00 O ATOM 641 CB THR A 41 -0.502 -7.728 6.255 1.00 0.00 C ATOM 642 OG1 THR A 41 0.689 -7.477 5.520 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.264 -8.888 5.614 1.00 0.00 C ATOM 0 H THR A 41 0.436 -5.471 6.744 1.00 0.00 H new ATOM 0 HA THR A 41 -2.064 -6.463 5.406 1.00 0.00 H new ATOM 0 HB THR A 41 -0.245 -7.987 7.282 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.158 -8.322 5.359 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.637 -9.780 5.615 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.174 -9.083 6.181 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.525 -8.629 4.588 1.00 0.00 H new ATOM 651 N LYS A 42 -3.383 -7.030 7.508 1.00 0.00 N ATOM 652 CA LYS A 42 -4.254 -7.017 8.717 1.00 0.00 C ATOM 653 C LYS A 42 -3.538 -7.686 9.891 1.00 0.00 C ATOM 654 O LYS A 42 -3.614 -7.239 11.019 1.00 0.00 O ATOM 655 CB LYS A 42 -5.490 -7.820 8.318 1.00 0.00 C ATOM 656 CG LYS A 42 -6.745 -7.126 8.849 1.00 0.00 C ATOM 657 CD LYS A 42 -7.473 -8.061 9.820 1.00 0.00 C ATOM 658 CE LYS A 42 -8.982 -7.829 9.718 1.00 0.00 C ATOM 659 NZ LYS A 42 -9.482 -8.940 8.862 1.00 0.00 N ATOM 0 H LYS A 42 -3.761 -7.535 6.707 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.507 -6.005 9.034 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.543 -7.910 7.233 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.424 -8.831 8.719 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.475 -6.199 9.354 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.403 -6.859 8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.238 -9.099 9.587 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.134 -7.879 10.840 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.452 -7.845 10.701 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.204 -6.858 9.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.511 -8.851 8.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.022 -8.895 7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.262 -9.851 9.313 1.00 0.00 H new ATOM 673 N LYS A 43 -2.846 -8.759 9.630 1.00 0.00 N ATOM 674 CA LYS A 43 -2.123 -9.469 10.725 1.00 0.00 C ATOM 675 C LYS A 43 -1.192 -8.505 11.462 1.00 0.00 C ATOM 676 O LYS A 43 -1.172 -8.449 12.676 1.00 0.00 O ATOM 677 CB LYS A 43 -1.317 -10.561 10.019 1.00 0.00 C ATOM 678 CG LYS A 43 -0.513 -11.353 11.054 1.00 0.00 C ATOM 679 CD LYS A 43 -0.960 -12.815 11.038 1.00 0.00 C ATOM 680 CE LYS A 43 -2.114 -13.009 12.023 1.00 0.00 C ATOM 681 NZ LYS A 43 -1.470 -13.055 13.366 1.00 0.00 N ATOM 0 H LYS A 43 -2.749 -9.177 8.705 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.804 -9.879 11.471 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.986 -11.228 9.475 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.646 -10.115 9.285 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.552 -11.285 10.832 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.660 -10.928 12.047 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.274 -13.099 10.034 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.126 -13.464 11.307 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.831 -12.191 11.957 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.660 -13.929 11.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.732 -13.939 13.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.437 -13.013 13.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.791 -12.245 13.933 1.00 0.00 H new ATOM 695 N GLY A 44 -0.422 -7.746 10.737 1.00 0.00 N ATOM 696 CA GLY A 44 0.510 -6.787 11.390 1.00 0.00 C ATOM 697 C GLY A 44 1.820 -6.723 10.603 1.00 0.00 C ATOM 698 O GLY A 44 2.896 -6.714 11.168 1.00 0.00 O ATOM 0 H GLY A 44 -0.397 -7.748 9.717 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.055 -5.798 11.438 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.706 -7.097 12.416 1.00 0.00 H new ATOM 702 N GLN A 45 1.737 -6.679 9.301 1.00 0.00 N ATOM 703 CA GLN A 45 2.977 -6.614 8.475 1.00 0.00 C ATOM 704 C GLN A 45 3.013 -5.302 7.687 1.00 0.00 C ATOM 705 O GLN A 45 2.017 -4.622 7.553 1.00 0.00 O ATOM 706 CB GLN A 45 2.881 -7.810 7.527 1.00 0.00 C ATOM 707 CG GLN A 45 4.141 -8.668 7.656 1.00 0.00 C ATOM 708 CD GLN A 45 4.222 -9.636 6.474 1.00 0.00 C ATOM 709 OE1 GLN A 45 3.424 -9.566 5.561 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.159 -10.544 6.455 1.00 0.00 N ATOM 0 H GLN A 45 0.864 -6.685 8.773 1.00 0.00 H new ATOM 0 HA GLN A 45 3.883 -6.647 9.080 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.998 -8.404 7.763 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.767 -7.465 6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.026 -8.032 7.680 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.121 -9.223 8.594 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.829 -10.602 7.222 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.222 -11.196 5.673 1.00 0.00 H new ATOM 719 N GLN A 46 4.152 -4.940 7.163 1.00 0.00 N ATOM 720 CA GLN A 46 4.240 -3.670 6.385 1.00 0.00 C ATOM 721 C GLN A 46 5.331 -3.779 5.315 1.00 0.00 C ATOM 722 O GLN A 46 6.498 -3.578 5.582 1.00 0.00 O ATOM 723 CB GLN A 46 4.611 -2.600 7.416 1.00 0.00 C ATOM 724 CG GLN A 46 3.418 -1.667 7.636 1.00 0.00 C ATOM 725 CD GLN A 46 3.717 -0.725 8.804 1.00 0.00 C ATOM 726 OE1 GLN A 46 2.878 -0.507 9.655 1.00 0.00 O ATOM 727 NE2 GLN A 46 4.888 -0.151 8.880 1.00 0.00 N ATOM 0 H GLN A 46 5.023 -5.466 7.239 1.00 0.00 H new ATOM 0 HA GLN A 46 3.309 -3.437 5.869 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.897 -3.070 8.357 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.473 -2.030 7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.221 -1.091 6.732 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.521 -2.249 7.845 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.593 -0.334 8.166 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.097 0.480 9.654 1.00 0.00 H new ATOM 736 N SER A 47 4.959 -4.095 4.106 1.00 0.00 N ATOM 737 CA SER A 47 5.975 -4.217 3.019 1.00 0.00 C ATOM 738 C SER A 47 5.835 -3.060 2.025 1.00 0.00 C ATOM 739 O SER A 47 4.826 -2.385 1.981 1.00 0.00 O ATOM 740 CB SER A 47 5.665 -5.548 2.336 1.00 0.00 C ATOM 741 OG SER A 47 5.589 -6.574 3.318 1.00 0.00 O ATOM 0 H SER A 47 3.996 -4.274 3.822 1.00 0.00 H new ATOM 0 HA SER A 47 6.994 -4.181 3.404 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.723 -5.480 1.791 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.439 -5.784 1.606 1.00 0.00 H new ATOM 0 HG SER A 47 5.388 -7.429 2.883 1.00 0.00 H new ATOM 747 N CYS A 48 6.841 -2.828 1.225 1.00 0.00 N ATOM 748 CA CYS A 48 6.765 -1.719 0.230 1.00 0.00 C ATOM 749 C CYS A 48 6.210 -2.245 -1.099 1.00 0.00 C ATOM 750 O CYS A 48 6.826 -3.059 -1.752 1.00 0.00 O ATOM 751 CB CYS A 48 8.209 -1.244 0.060 1.00 0.00 C ATOM 752 SG CYS A 48 8.214 0.472 -0.523 1.00 0.00 S ATOM 0 H CYS A 48 7.712 -3.358 1.217 1.00 0.00 H new ATOM 0 HA CYS A 48 6.107 -0.912 0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.742 -1.319 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.732 -1.883 -0.651 1.00 0.00 H new ATOM 0 HG CYS A 48 6.999 0.839 -0.802 1.00 0.00 H new ATOM 757 N GLY A 49 5.053 -1.786 -1.504 1.00 0.00 N ATOM 758 CA GLY A 49 4.466 -2.265 -2.786 1.00 0.00 C ATOM 759 C GLY A 49 4.946 -1.384 -3.933 1.00 0.00 C ATOM 760 O GLY A 49 5.116 -0.190 -3.787 1.00 0.00 O ATOM 0 H GLY A 49 4.491 -1.100 -1.000 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.755 -3.301 -2.965 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.378 -2.243 -2.729 1.00 0.00 H new ATOM 764 N ASP A 50 5.165 -1.966 -5.073 1.00 0.00 N ATOM 765 CA ASP A 50 5.632 -1.168 -6.241 1.00 0.00 C ATOM 766 C ASP A 50 4.424 -0.660 -7.046 1.00 0.00 C ATOM 767 O ASP A 50 3.493 -1.402 -7.291 1.00 0.00 O ATOM 768 CB ASP A 50 6.485 -2.137 -7.065 1.00 0.00 C ATOM 769 CG ASP A 50 5.608 -3.271 -7.595 1.00 0.00 C ATOM 770 OD1 ASP A 50 4.723 -3.697 -6.871 1.00 0.00 O ATOM 771 OD2 ASP A 50 5.839 -3.696 -8.713 1.00 0.00 O ATOM 0 H ASP A 50 5.041 -2.963 -5.250 1.00 0.00 H new ATOM 0 HA ASP A 50 6.202 -0.286 -5.949 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.954 -1.609 -7.895 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.289 -2.542 -6.450 1.00 0.00 H new ATOM 776 N PRO A 51 4.470 0.597 -7.425 1.00 0.00 N ATOM 777 CA PRO A 51 3.350 1.201 -8.194 1.00 0.00 C ATOM 778 C PRO A 51 3.296 0.623 -9.609 1.00 0.00 C ATOM 779 O PRO A 51 2.244 0.530 -10.208 1.00 0.00 O ATOM 780 CB PRO A 51 3.694 2.688 -8.223 1.00 0.00 C ATOM 781 CG PRO A 51 5.175 2.743 -8.039 1.00 0.00 C ATOM 782 CD PRO A 51 5.548 1.564 -7.181 1.00 0.00 C ATOM 0 HA PRO A 51 2.373 1.004 -7.752 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.396 3.144 -9.167 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.177 3.229 -7.430 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.686 2.699 -9.001 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.471 3.678 -7.563 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.520 1.158 -7.460 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.608 1.839 -6.128 1.00 0.00 H new ATOM 790 N LYS A 52 4.416 0.225 -10.145 1.00 0.00 N ATOM 791 CA LYS A 52 4.407 -0.354 -11.516 1.00 0.00 C ATOM 792 C LYS A 52 3.512 -1.594 -11.545 1.00 0.00 C ATOM 793 O LYS A 52 3.063 -2.025 -12.588 1.00 0.00 O ATOM 794 CB LYS A 52 5.860 -0.732 -11.801 1.00 0.00 C ATOM 795 CG LYS A 52 6.352 -1.711 -10.734 1.00 0.00 C ATOM 796 CD LYS A 52 7.484 -2.564 -11.306 1.00 0.00 C ATOM 797 CE LYS A 52 8.824 -2.061 -10.762 1.00 0.00 C ATOM 798 NZ LYS A 52 9.445 -1.320 -11.895 1.00 0.00 N ATOM 0 H LYS A 52 5.331 0.275 -9.696 1.00 0.00 H new ATOM 0 HA LYS A 52 4.020 0.342 -12.261 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.942 -1.184 -12.790 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.485 0.161 -11.806 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.701 -1.165 -9.858 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.532 -2.349 -10.406 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.339 -3.610 -11.035 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.479 -2.513 -12.395 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.681 -1.413 -9.897 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.455 -2.889 -10.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.369 -0.944 -11.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.575 -1.964 -12.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.825 -0.534 -12.177 1.00 0.00 H new ATOM 812 N GLN A 53 3.243 -2.171 -10.401 1.00 0.00 N ATOM 813 CA GLN A 53 2.372 -3.376 -10.363 1.00 0.00 C ATOM 814 C GLN A 53 0.904 -2.956 -10.307 1.00 0.00 C ATOM 815 O GLN A 53 0.580 -1.826 -9.995 1.00 0.00 O ATOM 816 CB GLN A 53 2.776 -4.119 -9.094 1.00 0.00 C ATOM 817 CG GLN A 53 3.766 -5.230 -9.452 1.00 0.00 C ATOM 818 CD GLN A 53 3.043 -6.330 -10.230 1.00 0.00 C ATOM 819 OE1 GLN A 53 2.745 -6.168 -11.398 1.00 0.00 O ATOM 820 NE2 GLN A 53 2.746 -7.451 -9.632 1.00 0.00 N ATOM 0 H GLN A 53 3.590 -1.857 -9.495 1.00 0.00 H new ATOM 0 HA GLN A 53 2.488 -4.003 -11.247 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.229 -3.428 -8.383 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.896 -4.542 -8.611 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.583 -4.825 -10.049 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.209 -5.643 -8.545 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.995 -7.588 -8.653 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.265 -8.190 -10.144 1.00 0.00 H new ATOM 829 N GLU A 54 0.011 -3.851 -10.625 1.00 0.00 N ATOM 830 CA GLU A 54 -1.437 -3.499 -10.613 1.00 0.00 C ATOM 831 C GLU A 54 -2.083 -3.785 -9.253 1.00 0.00 C ATOM 832 O GLU A 54 -3.187 -3.348 -8.997 1.00 0.00 O ATOM 833 CB GLU A 54 -2.057 -4.379 -11.696 1.00 0.00 C ATOM 834 CG GLU A 54 -2.053 -3.627 -13.028 1.00 0.00 C ATOM 835 CD GLU A 54 -3.494 -3.357 -13.466 1.00 0.00 C ATOM 836 OE1 GLU A 54 -4.309 -4.259 -13.351 1.00 0.00 O ATOM 837 OE2 GLU A 54 -3.760 -2.250 -13.907 1.00 0.00 O ATOM 0 H GLU A 54 0.221 -4.812 -10.893 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.590 -2.435 -10.794 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.496 -5.309 -11.789 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.077 -4.648 -11.421 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.511 -2.687 -12.925 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.535 -4.213 -13.787 1.00 0.00 H new ATOM 844 N TRP A 55 -1.430 -4.507 -8.374 1.00 0.00 N ATOM 845 CA TRP A 55 -2.068 -4.781 -7.056 1.00 0.00 C ATOM 846 C TRP A 55 -1.938 -3.554 -6.162 1.00 0.00 C ATOM 847 O TRP A 55 -2.733 -3.349 -5.264 1.00 0.00 O ATOM 848 CB TRP A 55 -1.371 -6.020 -6.494 1.00 0.00 C ATOM 849 CG TRP A 55 0.038 -5.738 -6.092 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.130 -5.992 -6.848 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.529 -5.196 -4.835 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.259 -5.638 -6.131 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.938 -5.143 -4.889 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.105 -4.747 -3.667 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.692 -4.670 -3.826 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.652 -4.265 -2.589 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.051 -4.229 -2.668 1.00 0.00 C ATOM 0 H TRP A 55 -0.503 -4.909 -8.510 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.137 -4.978 -7.133 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.927 -6.388 -5.632 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.382 -6.812 -7.242 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.122 -6.403 -7.847 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.212 -5.733 -6.481 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.182 -4.773 -3.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.770 -4.643 -3.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.155 -3.920 -1.694 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.631 -3.861 -1.835 1.00 0.00 H new ATOM 868 N VAL A 56 -1.000 -2.687 -6.441 1.00 0.00 N ATOM 869 CA VAL A 56 -0.920 -1.439 -5.640 1.00 0.00 C ATOM 870 C VAL A 56 -1.971 -0.497 -6.213 1.00 0.00 C ATOM 871 O VAL A 56 -2.815 0.012 -5.517 1.00 0.00 O ATOM 872 CB VAL A 56 0.482 -0.863 -5.838 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.555 0.517 -5.172 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.514 -1.788 -5.191 1.00 0.00 C ATOM 0 H VAL A 56 -0.300 -2.789 -7.176 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.096 -1.597 -4.576 1.00 0.00 H new ATOM 0 HB VAL A 56 0.692 -0.774 -6.904 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.552 0.935 -5.309 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.181 1.180 -5.626 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.346 0.418 -4.107 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.513 -1.375 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.306 -1.875 -4.125 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.460 -2.774 -5.653 1.00 0.00 H new ATOM 884 N GLN A 57 -1.944 -0.308 -7.504 1.00 0.00 N ATOM 885 CA GLN A 57 -2.963 0.559 -8.153 1.00 0.00 C ATOM 886 C GLN A 57 -4.349 -0.011 -7.854 1.00 0.00 C ATOM 887 O GLN A 57 -5.249 0.697 -7.454 1.00 0.00 O ATOM 888 CB GLN A 57 -2.659 0.478 -9.651 1.00 0.00 C ATOM 889 CG GLN A 57 -2.479 1.888 -10.217 1.00 0.00 C ATOM 890 CD GLN A 57 -3.511 2.132 -11.318 1.00 0.00 C ATOM 891 OE1 GLN A 57 -3.723 1.291 -12.169 1.00 0.00 O ATOM 892 NE2 GLN A 57 -4.167 3.261 -11.341 1.00 0.00 N ATOM 0 H GLN A 57 -1.258 -0.718 -8.137 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.939 1.590 -7.799 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.756 -0.109 -9.817 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.471 -0.032 -10.170 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.596 2.627 -9.424 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.471 2.005 -10.616 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.990 3.968 -10.627 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.856 3.436 -12.073 1.00 0.00 H new ATOM 901 N ARG A 58 -4.519 -1.298 -8.023 1.00 0.00 N ATOM 902 CA ARG A 58 -5.840 -1.925 -7.725 1.00 0.00 C ATOM 903 C ARG A 58 -6.243 -1.579 -6.289 1.00 0.00 C ATOM 904 O ARG A 58 -7.267 -0.970 -6.050 1.00 0.00 O ATOM 905 CB ARG A 58 -5.603 -3.430 -7.882 1.00 0.00 C ATOM 906 CG ARG A 58 -6.817 -4.212 -7.369 1.00 0.00 C ATOM 907 CD ARG A 58 -6.560 -5.711 -7.532 1.00 0.00 C ATOM 908 NE ARG A 58 -7.905 -6.345 -7.445 1.00 0.00 N ATOM 909 CZ ARG A 58 -8.089 -7.551 -7.908 1.00 0.00 C ATOM 910 NH1 ARG A 58 -7.119 -8.424 -7.856 1.00 0.00 N ATOM 911 NH2 ARG A 58 -9.240 -7.885 -8.421 1.00 0.00 N ATOM 0 H ARG A 58 -3.800 -1.941 -8.354 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.640 -1.579 -8.380 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.423 -3.670 -8.930 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.711 -3.725 -7.329 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.000 -3.975 -6.321 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.710 -3.922 -7.922 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -6.083 -5.928 -8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.896 -6.085 -6.752 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.682 -5.836 -7.023 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.219 -8.163 -7.454 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.262 -9.367 -8.218 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.998 -7.203 -8.461 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -9.383 -8.828 -8.783 1.00 0.00 H new ATOM 925 N TYR A 59 -5.430 -1.944 -5.337 1.00 0.00 N ATOM 926 CA TYR A 59 -5.749 -1.616 -3.919 1.00 0.00 C ATOM 927 C TYR A 59 -5.940 -0.104 -3.791 1.00 0.00 C ATOM 928 O TYR A 59 -6.910 0.377 -3.238 1.00 0.00 O ATOM 929 CB TYR A 59 -4.510 -2.056 -3.124 1.00 0.00 C ATOM 930 CG TYR A 59 -4.348 -3.571 -3.113 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.192 -4.407 -3.864 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.338 -4.137 -2.323 1.00 0.00 C ATOM 933 CE1 TYR A 59 -5.020 -5.795 -3.817 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.166 -5.525 -2.283 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.011 -6.352 -3.029 1.00 0.00 C ATOM 936 OH TYR A 59 -3.855 -7.718 -2.983 1.00 0.00 O ATOM 0 H TYR A 59 -4.559 -2.455 -5.479 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.656 -2.104 -3.564 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.620 -1.599 -3.557 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.588 -1.692 -2.099 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.972 -3.979 -4.476 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.689 -3.498 -1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.670 -6.438 -4.392 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.383 -5.956 -1.677 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.936 -7.951 -3.231 1.00 0.00 H new ATOM 946 N MET A 60 -5.008 0.635 -4.315 1.00 0.00 N ATOM 947 CA MET A 60 -5.081 2.123 -4.266 1.00 0.00 C ATOM 948 C MET A 60 -6.350 2.614 -4.971 1.00 0.00 C ATOM 949 O MET A 60 -6.871 3.669 -4.669 1.00 0.00 O ATOM 950 CB MET A 60 -3.822 2.575 -4.999 1.00 0.00 C ATOM 951 CG MET A 60 -2.622 2.407 -4.063 1.00 0.00 C ATOM 952 SD MET A 60 -1.194 3.255 -4.762 1.00 0.00 S ATOM 953 CE MET A 60 -1.694 4.905 -4.236 1.00 0.00 C ATOM 0 H MET A 60 -4.181 0.266 -4.785 1.00 0.00 H new ATOM 0 HA MET A 60 -5.129 2.520 -3.252 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.680 1.986 -5.905 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.918 3.616 -5.308 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.855 2.814 -3.079 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.399 1.349 -3.926 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.539 5.610 -5.053 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.748 4.895 -3.960 1.00 0.00 H new ATOM 0 HE3 MET A 60 -1.097 5.209 -3.376 1.00 0.00 H new ATOM 963 N LYS A 61 -6.861 1.847 -5.899 1.00 0.00 N ATOM 964 CA LYS A 61 -8.104 2.267 -6.607 1.00 0.00 C ATOM 965 C LYS A 61 -9.307 2.061 -5.685 1.00 0.00 C ATOM 966 O LYS A 61 -10.139 2.934 -5.533 1.00 0.00 O ATOM 967 CB LYS A 61 -8.206 1.358 -7.834 1.00 0.00 C ATOM 968 CG LYS A 61 -9.053 2.046 -8.907 1.00 0.00 C ATOM 969 CD LYS A 61 -8.149 2.518 -10.048 1.00 0.00 C ATOM 970 CE LYS A 61 -8.472 1.727 -11.317 1.00 0.00 C ATOM 971 NZ LYS A 61 -7.353 0.756 -11.459 1.00 0.00 N ATOM 0 H LYS A 61 -6.472 0.952 -6.195 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.084 3.318 -6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.211 1.141 -8.224 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.655 0.404 -7.557 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.807 1.357 -9.288 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.585 2.894 -8.476 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.295 3.584 -10.224 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.102 2.380 -9.777 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.430 1.215 -11.230 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.538 2.383 -12.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.503 0.176 -12.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.454 1.272 -11.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.319 0.141 -10.621 1.00 0.00 H new ATOM 985 N ASN A 62 -9.396 0.921 -5.057 1.00 0.00 N ATOM 986 CA ASN A 62 -10.537 0.672 -4.132 1.00 0.00 C ATOM 987 C ASN A 62 -10.312 1.454 -2.839 1.00 0.00 C ATOM 988 O ASN A 62 -11.243 1.834 -2.156 1.00 0.00 O ATOM 989 CB ASN A 62 -10.522 -0.834 -3.870 1.00 0.00 C ATOM 990 CG ASN A 62 -11.813 -1.240 -3.159 1.00 0.00 C ATOM 991 OD1 ASN A 62 -11.798 -1.568 -1.989 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.938 -1.234 -3.821 1.00 0.00 N ATOM 0 H ASN A 62 -8.730 0.153 -5.144 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.495 0.990 -4.544 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.426 -1.377 -4.810 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.659 -1.099 -3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.805 -1.505 -3.356 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -12.950 -0.959 -4.803 1.00 0.00 H new