USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 HIS : no HE2:sc= 0.718 K(o=3.7,f=-11!) USER MOD Set 1.2: A 25 GLN : amide:sc= 1.78 K(o=3.7,f=0.19) USER MOD Set 1.3: A 37 TYR OH : rot 20:sc= 1.24 USER MOD Set 2.1: A 13 LYS NZ :NH3+ -169:sc= -0.145 (180deg=-0.651) USER MOD Set 2.2: A 29 ASN : amide:sc= 0.27 K(o=0.13,f=-13!) USER MOD Set 3.1: A 9 ASN : amide:sc=0.000721 X(o=0.00072,f=-0.14) USER MOD Set 3.2: A 33 THR OG1 : rot 153:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= -1.68! (180deg=-1.7!) USER MOD Single : A 14 THR OG1 : rot -58:sc= 0.636 USER MOD Single : A 19 SER OG : rot -56:sc= 0.7 USER MOD Single : A 30 SER OG : rot 180:sc= 0.0228 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.261 4.636 -5.422 1.00 0.00 N ATOM 76 CA PRO A 6 4.007 5.060 -6.064 1.00 0.00 C ATOM 77 C PRO A 6 2.960 3.945 -6.128 1.00 0.00 C ATOM 78 O PRO A 6 2.041 3.983 -6.945 1.00 0.00 O ATOM 79 CB PRO A 6 4.461 5.504 -7.455 1.00 0.00 C ATOM 80 CG PRO A 6 5.614 4.550 -7.777 1.00 0.00 C ATOM 81 CD PRO A 6 6.306 4.378 -6.423 1.00 0.00 C ATOM 0 HA PRO A 6 3.502 5.848 -5.505 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.656 5.421 -8.185 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.788 6.544 -7.457 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.254 3.599 -8.170 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.288 4.969 -8.524 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.716 3.374 -6.315 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.137 5.075 -6.314 1.00 0.00 H new ATOM 89 N ILE A 7 3.099 2.967 -5.238 1.00 0.00 N ATOM 90 CA ILE A 7 2.200 1.807 -5.151 1.00 0.00 C ATOM 91 C ILE A 7 1.251 1.789 -3.950 1.00 0.00 C ATOM 92 O ILE A 7 0.209 1.140 -4.021 1.00 0.00 O ATOM 93 CB ILE A 7 3.094 0.577 -5.323 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.495 -0.434 -6.303 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.419 -0.125 -4.003 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.363 0.067 -7.742 1.00 0.00 C ATOM 0 H ILE A 7 3.847 2.952 -4.545 1.00 0.00 H new ATOM 0 HA ILE A 7 1.454 1.841 -5.945 1.00 0.00 H new ATOM 0 HB ILE A 7 4.027 0.963 -5.732 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.114 -1.331 -6.301 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.509 -0.727 -5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.056 -0.988 -4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.938 0.568 -3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.495 -0.455 -3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.929 -0.718 -8.362 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.717 0.945 -7.764 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.348 0.331 -8.127 1.00 0.00 H new ATOM 108 N CYS A 8 1.660 2.393 -2.838 1.00 0.00 N ATOM 109 CA CYS A 8 0.832 2.434 -1.625 1.00 0.00 C ATOM 110 C CYS A 8 -0.570 2.943 -1.966 1.00 0.00 C ATOM 111 O CYS A 8 -0.789 4.056 -2.441 1.00 0.00 O ATOM 112 CB CYS A 8 1.481 3.293 -0.538 1.00 0.00 C ATOM 113 SG CYS A 8 1.925 2.276 0.917 1.00 0.00 S ATOM 0 H CYS A 8 2.561 2.863 -2.746 1.00 0.00 H new ATOM 0 HA CYS A 8 0.749 1.422 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.374 3.777 -0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.796 4.086 -0.238 1.00 0.00 H new ATOM 119 N ASN A 9 -1.469 1.993 -1.720 1.00 0.00 N ATOM 120 CA ASN A 9 -2.925 2.027 -1.915 1.00 0.00 C ATOM 121 C ASN A 9 -3.436 1.659 -3.309 1.00 0.00 C ATOM 122 O ASN A 9 -4.628 1.804 -3.571 1.00 0.00 O ATOM 123 CB ASN A 9 -3.562 3.333 -1.438 1.00 0.00 C ATOM 124 CG ASN A 9 -3.596 3.340 0.091 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.408 2.665 0.723 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.593 3.964 0.703 1.00 0.00 N ATOM 0 H ASN A 9 -1.173 1.093 -1.343 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.257 1.213 -1.271 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.992 4.186 -1.806 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.572 3.428 -1.838 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.486 3.888 1.715 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.931 4.519 0.161 1.00 0.00 H new ATOM 133 N LYS A 10 -2.582 1.100 -4.161 1.00 0.00 N ATOM 134 CA LYS A 10 -2.959 0.676 -5.517 1.00 0.00 C ATOM 135 C LYS A 10 -3.938 -0.474 -5.269 1.00 0.00 C ATOM 136 O LYS A 10 -3.535 -1.466 -4.664 1.00 0.00 O ATOM 137 CB LYS A 10 -1.694 0.326 -6.303 1.00 0.00 C ATOM 138 CG LYS A 10 -1.712 -0.850 -7.282 1.00 0.00 C ATOM 139 CD LYS A 10 -2.602 -0.677 -8.515 1.00 0.00 C ATOM 140 CE LYS A 10 -2.443 -1.822 -9.518 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.754 -3.148 -8.962 1.00 0.00 N ATOM 0 H LYS A 10 -1.603 0.925 -3.935 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.442 1.430 -6.139 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.404 1.214 -6.865 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.903 0.135 -5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.691 -1.035 -7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.037 -1.741 -6.745 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.644 -0.615 -8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.360 0.267 -9.004 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.093 -1.636 -10.373 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.419 -1.826 -9.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.608 -3.874 -9.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.129 -3.340 -8.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.745 -3.169 -8.647 1.00 0.00 H new ATOM 155 N PRO A 11 -5.146 -0.403 -5.819 1.00 0.00 N ATOM 156 CA PRO A 11 -6.139 -1.466 -5.607 1.00 0.00 C ATOM 157 C PRO A 11 -5.786 -2.664 -6.491 1.00 0.00 C ATOM 158 O PRO A 11 -5.301 -2.531 -7.614 1.00 0.00 O ATOM 159 CB PRO A 11 -7.474 -0.848 -6.027 1.00 0.00 C ATOM 160 CG PRO A 11 -7.263 0.642 -5.754 1.00 0.00 C ATOM 161 CD PRO A 11 -5.805 0.865 -6.162 1.00 0.00 C ATOM 0 HA PRO A 11 -6.174 -1.822 -4.577 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.695 -1.039 -7.077 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.305 -1.251 -5.448 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.945 1.260 -6.339 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.431 0.888 -4.705 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.717 1.087 -7.226 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.363 1.704 -5.624 1.00 0.00 H new ATOM 169 N CYS A 12 -5.675 -3.763 -5.751 1.00 0.00 N ATOM 170 CA CYS A 12 -5.324 -5.099 -6.256 1.00 0.00 C ATOM 171 C CYS A 12 -5.566 -6.263 -5.294 1.00 0.00 C ATOM 172 O CYS A 12 -6.104 -6.113 -4.197 1.00 0.00 O ATOM 173 CB CYS A 12 -3.810 -5.006 -6.458 1.00 0.00 C ATOM 174 SG CYS A 12 -2.840 -4.279 -5.088 1.00 0.00 S ATOM 0 H CYS A 12 -5.832 -3.754 -4.743 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.940 -5.315 -7.129 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.430 -6.010 -6.648 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.622 -4.418 -7.357 1.00 0.00 H new ATOM 180 N LYS A 13 -5.060 -7.419 -5.716 1.00 0.00 N ATOM 181 CA LYS A 13 -5.145 -8.673 -4.954 1.00 0.00 C ATOM 182 C LYS A 13 -3.836 -9.400 -4.636 1.00 0.00 C ATOM 183 O LYS A 13 -3.671 -9.873 -3.513 1.00 0.00 O ATOM 184 CB LYS A 13 -6.333 -9.576 -5.294 1.00 0.00 C ATOM 185 CG LYS A 13 -7.467 -9.380 -4.287 1.00 0.00 C ATOM 186 CD LYS A 13 -7.145 -9.837 -2.863 1.00 0.00 C ATOM 187 CE LYS A 13 -6.300 -8.839 -2.070 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.349 -9.512 -1.173 1.00 0.00 N ATOM 0 H LYS A 13 -4.573 -7.518 -6.607 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.398 -8.281 -3.969 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.690 -9.352 -6.299 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.015 -10.619 -5.293 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.734 -8.324 -4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.344 -9.923 -4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.078 -10.014 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.618 -10.790 -2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.754 -8.197 -2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.955 -8.194 -1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.931 -8.815 -0.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.847 -10.241 -0.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.596 -9.956 -1.736 1.00 0.00 H new ATOM 202 N THR A 14 -2.888 -9.396 -5.568 1.00 0.00 N ATOM 203 CA THR A 14 -1.572 -10.036 -5.426 1.00 0.00 C ATOM 204 C THR A 14 -0.469 -9.070 -4.989 1.00 0.00 C ATOM 205 O THR A 14 -0.564 -7.863 -5.202 1.00 0.00 O ATOM 206 CB THR A 14 -1.066 -10.713 -6.702 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.706 -9.762 -7.708 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.010 -11.804 -7.212 1.00 0.00 C ATOM 0 H THR A 14 -3.011 -8.936 -6.470 1.00 0.00 H new ATOM 0 HA THR A 14 -1.759 -10.783 -4.655 1.00 0.00 H new ATOM 0 HB THR A 14 -0.147 -11.234 -6.434 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.479 -9.197 -7.916 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.598 -12.247 -8.119 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.121 -12.575 -6.449 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.985 -11.368 -7.432 1.00 0.00 H new ATOM 216 N HIS A 15 0.715 -9.633 -4.769 1.00 0.00 N ATOM 217 CA HIS A 15 1.864 -8.808 -4.368 1.00 0.00 C ATOM 218 C HIS A 15 2.519 -8.324 -5.664 1.00 0.00 C ATOM 219 O HIS A 15 3.266 -7.348 -5.659 1.00 0.00 O ATOM 220 CB HIS A 15 2.816 -9.616 -3.484 1.00 0.00 C ATOM 221 CG HIS A 15 4.007 -10.275 -4.182 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.092 -9.642 -4.619 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.930 -11.423 -4.850 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.631 -10.346 -5.611 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.871 -11.423 -5.790 1.00 0.00 N ATOM 0 H HIS A 15 0.909 -10.631 -4.857 1.00 0.00 H new ATOM 0 HA HIS A 15 1.566 -7.949 -3.766 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.200 -8.957 -2.705 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.239 -10.395 -2.986 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.452 -8.761 -4.253 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.224 -12.219 -4.661 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.521 -10.090 -6.168 1.00 0.00 H new ATOM 234 N ASP A 16 2.392 -9.105 -6.733 1.00 0.00 N ATOM 235 CA ASP A 16 2.888 -8.894 -8.101 1.00 0.00 C ATOM 236 C ASP A 16 2.211 -7.665 -8.711 1.00 0.00 C ATOM 237 O ASP A 16 2.748 -6.994 -9.591 1.00 0.00 O ATOM 238 CB ASP A 16 2.587 -10.148 -8.925 1.00 0.00 C ATOM 239 CG ASP A 16 3.041 -11.431 -8.226 1.00 0.00 C ATOM 240 OD1 ASP A 16 4.223 -11.805 -8.382 1.00 0.00 O ATOM 241 OD2 ASP A 16 2.314 -11.870 -7.309 1.00 0.00 O ATOM 0 H ASP A 16 1.891 -9.990 -6.662 1.00 0.00 H new ATOM 0 HA ASP A 16 3.964 -8.718 -8.094 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.516 -10.203 -9.119 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.082 -10.070 -9.893 1.00 0.00 H new ATOM 247 N ASP A 17 0.999 -7.392 -8.235 1.00 0.00 N ATOM 248 CA ASP A 17 0.131 -6.269 -8.616 1.00 0.00 C ATOM 249 C ASP A 17 0.727 -4.938 -8.155 1.00 0.00 C ATOM 250 O ASP A 17 0.203 -3.863 -8.446 1.00 0.00 O ATOM 251 CB ASP A 17 -1.165 -6.431 -7.820 1.00 0.00 C ATOM 252 CG ASP A 17 -2.395 -6.947 -8.571 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.915 -6.151 -9.384 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.964 -7.935 -8.061 1.00 0.00 O ATOM 0 H ASP A 17 0.564 -7.984 -7.527 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.002 -6.269 -9.698 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.968 -7.110 -6.991 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.417 -5.463 -7.387 1.00 0.00 H new ATOM 260 N CYS A 18 1.677 -5.076 -7.234 1.00 0.00 N ATOM 261 CA CYS A 18 2.427 -3.968 -6.624 1.00 0.00 C ATOM 262 C CYS A 18 3.794 -3.874 -7.307 1.00 0.00 C ATOM 263 O CYS A 18 4.535 -2.940 -7.006 1.00 0.00 O ATOM 264 CB CYS A 18 2.597 -4.245 -5.129 1.00 0.00 C ATOM 265 SG CYS A 18 1.003 -4.510 -4.269 1.00 0.00 S ATOM 0 H CYS A 18 1.959 -5.989 -6.876 1.00 0.00 H new ATOM 0 HA CYS A 18 1.894 -3.026 -6.749 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.226 -5.125 -4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.119 -3.407 -4.666 1.00 0.00 H new ATOM 271 N SER A 19 3.926 -4.557 -8.440 1.00 0.00 N ATOM 272 CA SER A 19 5.066 -4.698 -9.359 1.00 0.00 C ATOM 273 C SER A 19 6.341 -3.905 -9.064 1.00 0.00 C ATOM 274 O SER A 19 7.288 -4.467 -8.514 1.00 0.00 O ATOM 275 CB SER A 19 4.626 -4.436 -10.800 1.00 0.00 C ATOM 276 OG SER A 19 3.212 -4.529 -10.991 1.00 0.00 O ATOM 0 H SER A 19 3.134 -5.098 -8.786 1.00 0.00 H new ATOM 0 HA SER A 19 5.368 -5.732 -9.195 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.960 -3.442 -11.098 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.121 -5.150 -11.458 1.00 0.00 H new ATOM 0 HG SER A 19 2.898 -5.407 -10.690 1.00 0.00 H new ATOM 282 N GLY A 20 6.240 -2.585 -9.191 1.00 0.00 N ATOM 283 CA GLY A 20 7.338 -1.635 -8.954 1.00 0.00 C ATOM 284 C GLY A 20 7.667 -1.244 -7.513 1.00 0.00 C ATOM 285 O GLY A 20 8.302 -0.213 -7.295 1.00 0.00 O ATOM 0 H GLY A 20 5.371 -2.128 -9.469 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.241 -2.055 -9.398 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.109 -0.721 -9.501 1.00 0.00 H new ATOM 289 N ALA A 21 6.969 -1.862 -6.563 1.00 0.00 N ATOM 290 CA ALA A 21 7.064 -1.635 -5.114 1.00 0.00 C ATOM 291 C ALA A 21 8.317 -2.203 -4.444 1.00 0.00 C ATOM 292 O ALA A 21 8.981 -3.126 -4.916 1.00 0.00 O ATOM 293 CB ALA A 21 5.885 -2.314 -4.415 1.00 0.00 C ATOM 0 H ALA A 21 6.280 -2.578 -6.793 1.00 0.00 H new ATOM 0 HA ALA A 21 7.083 -0.550 -5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.954 -2.147 -3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.950 -1.895 -4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.909 -3.385 -4.618 1.00 0.00 H new ATOM 299 N TRP A 22 8.510 -1.661 -3.245 1.00 0.00 N ATOM 300 CA TRP A 22 9.606 -1.976 -2.318 1.00 0.00 C ATOM 301 C TRP A 22 9.104 -1.987 -0.872 1.00 0.00 C ATOM 302 O TRP A 22 9.432 -2.895 -0.111 1.00 0.00 O ATOM 303 CB TRP A 22 10.869 -1.121 -2.443 1.00 0.00 C ATOM 304 CG TRP A 22 10.542 0.359 -2.646 1.00 0.00 C ATOM 305 CD1 TRP A 22 10.191 0.867 -3.824 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.499 1.379 -1.702 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.937 2.166 -3.683 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.103 2.508 -2.409 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.923 1.501 -0.384 1.00 0.00 C ATOM 310 CZ2 TRP A 22 10.125 3.757 -1.800 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.980 2.757 0.209 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.589 3.889 -0.497 1.00 0.00 C ATOM 0 H TRP A 22 7.878 -0.954 -2.870 1.00 0.00 H new ATOM 0 HA TRP A 22 9.929 -2.972 -2.620 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.476 -1.238 -1.545 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.467 -1.478 -3.281 1.00 0.00 H new ATOM 0 HD1 TRP A 22 10.123 0.313 -4.749 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.659 2.799 -4.433 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.207 0.623 0.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.781 4.626 -2.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.331 2.854 1.226 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.646 4.864 -0.036 1.00 0.00 H new ATOM 323 N PHE A 23 8.182 -1.082 -0.557 1.00 0.00 N ATOM 324 CA PHE A 23 7.615 -1.000 0.796 1.00 0.00 C ATOM 325 C PHE A 23 6.223 -1.634 0.758 1.00 0.00 C ATOM 326 O PHE A 23 6.014 -2.708 1.322 1.00 0.00 O ATOM 327 CB PHE A 23 7.564 0.446 1.294 1.00 0.00 C ATOM 328 CG PHE A 23 7.393 0.487 2.814 1.00 0.00 C ATOM 329 CD1 PHE A 23 6.124 0.492 3.381 1.00 0.00 C ATOM 330 CD2 PHE A 23 8.515 0.518 3.634 1.00 0.00 C ATOM 331 CE1 PHE A 23 5.979 0.574 4.761 1.00 0.00 C ATOM 332 CE2 PHE A 23 8.370 0.567 5.016 1.00 0.00 C ATOM 333 CZ PHE A 23 7.100 0.617 5.581 1.00 0.00 C ATOM 0 H PHE A 23 7.809 -0.396 -1.213 1.00 0.00 H new ATOM 0 HA PHE A 23 8.248 -1.539 1.501 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.479 0.966 1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.738 0.972 0.815 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.250 0.432 2.749 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.502 0.504 3.196 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.992 0.604 5.197 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.244 0.566 5.651 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.986 0.689 6.653 1.00 0.00 H new ATOM 343 N CYS A 24 5.339 -1.081 -0.067 1.00 0.00 N ATOM 344 CA CYS A 24 3.948 -1.511 -0.280 1.00 0.00 C ATOM 345 C CYS A 24 3.852 -2.591 -1.359 1.00 0.00 C ATOM 346 O CYS A 24 2.854 -2.716 -2.067 1.00 0.00 O ATOM 347 CB CYS A 24 3.083 -0.275 -0.535 1.00 0.00 C ATOM 348 SG CYS A 24 3.590 1.227 0.380 1.00 0.00 S ATOM 0 H CYS A 24 5.582 -0.274 -0.641 1.00 0.00 H new ATOM 0 HA CYS A 24 3.558 -1.996 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.097 -0.054 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.052 -0.511 -0.272 1.00 0.00 H new ATOM 354 N GLN A 25 4.732 -3.578 -1.210 1.00 0.00 N ATOM 355 CA GLN A 25 4.888 -4.743 -2.091 1.00 0.00 C ATOM 356 C GLN A 25 3.830 -5.841 -1.956 1.00 0.00 C ATOM 357 O GLN A 25 3.726 -6.711 -2.819 1.00 0.00 O ATOM 358 CB GLN A 25 6.249 -5.389 -1.824 1.00 0.00 C ATOM 359 CG GLN A 25 7.301 -5.313 -2.931 1.00 0.00 C ATOM 360 CD GLN A 25 7.021 -6.116 -4.203 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.444 -7.202 -4.223 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.548 -5.601 -5.310 1.00 0.00 N ATOM 0 H GLN A 25 5.392 -3.592 -0.432 1.00 0.00 H new ATOM 0 HA GLN A 25 4.780 -4.339 -3.098 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.669 -4.929 -0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.081 -6.441 -1.592 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.426 -4.267 -3.210 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.253 -5.649 -2.519 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.023 -4.699 -5.277 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.477 -6.108 -6.192 1.00 0.00 H new ATOM 371 N ALA A 26 3.115 -5.859 -0.835 1.00 0.00 N ATOM 372 CA ALA A 26 2.073 -6.869 -0.596 1.00 0.00 C ATOM 373 C ALA A 26 0.671 -6.262 -0.671 1.00 0.00 C ATOM 374 O ALA A 26 0.466 -5.154 -0.176 1.00 0.00 O ATOM 375 CB ALA A 26 2.213 -7.478 0.800 1.00 0.00 C ATOM 0 H ALA A 26 3.233 -5.189 -0.075 1.00 0.00 H new ATOM 0 HA ALA A 26 2.202 -7.626 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.431 -8.222 0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.189 -7.953 0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.118 -6.693 1.550 1.00 0.00 H new ATOM 381 N CYS A 27 -0.136 -6.760 -1.604 1.00 0.00 N ATOM 382 CA CYS A 27 -1.505 -6.228 -1.688 1.00 0.00 C ATOM 383 C CYS A 27 -2.271 -6.944 -0.573 1.00 0.00 C ATOM 384 O CYS A 27 -2.771 -8.053 -0.753 1.00 0.00 O ATOM 385 CB CYS A 27 -2.076 -6.431 -3.092 1.00 0.00 C ATOM 386 SG CYS A 27 -3.401 -5.197 -3.355 1.00 0.00 S ATOM 0 H CYS A 27 0.106 -7.487 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.569 -5.150 -1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.293 -6.314 -3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.471 -7.441 -3.199 1.00 0.00 H new ATOM 392 N TRP A 28 -2.679 -6.137 0.402 1.00 0.00 N ATOM 393 CA TRP A 28 -3.397 -6.651 1.577 1.00 0.00 C ATOM 394 C TRP A 28 -4.809 -7.166 1.289 1.00 0.00 C ATOM 395 O TRP A 28 -5.499 -6.788 0.344 1.00 0.00 O ATOM 396 CB TRP A 28 -3.374 -5.691 2.768 1.00 0.00 C ATOM 397 CG TRP A 28 -1.974 -5.584 3.375 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.844 -5.577 2.674 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.629 -5.552 4.720 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.196 -5.643 3.501 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.240 -5.564 4.755 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.327 -5.342 5.905 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.457 -5.326 5.934 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.636 -5.107 7.087 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.247 -5.094 7.110 1.00 0.00 C ATOM 0 H TRP A 28 -2.528 -5.128 0.407 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.821 -7.531 1.864 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.709 -4.704 2.448 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.076 -6.035 3.528 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.780 -5.526 1.597 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.171 -5.739 3.219 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.407 -5.362 5.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.537 -5.321 5.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.186 -4.932 8.000 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.281 -4.905 8.033 1.00 0.00 H new ATOM 416 N ASN A 29 -5.064 -8.239 2.033 1.00 0.00 N ATOM 417 CA ASN A 29 -6.327 -8.989 1.981 1.00 0.00 C ATOM 418 C ASN A 29 -7.597 -8.164 2.196 1.00 0.00 C ATOM 419 O ASN A 29 -8.352 -7.941 1.250 1.00 0.00 O ATOM 420 CB ASN A 29 -6.231 -10.246 2.847 1.00 0.00 C ATOM 421 CG ASN A 29 -6.395 -11.491 1.973 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.239 -11.464 0.753 1.00 0.00 O ATOM 423 ND2 ASN A 29 -6.798 -12.603 2.580 1.00 0.00 N ATOM 0 H ASN A 29 -4.393 -8.621 2.700 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.455 -9.307 0.946 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.269 -10.274 3.359 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.001 -10.227 3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.981 -13.445 2.034 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.924 -12.615 3.592 1.00 0.00 H new ATOM 430 N SER A 30 -7.714 -7.613 3.401 1.00 0.00 N ATOM 431 CA SER A 30 -8.838 -6.776 3.846 1.00 0.00 C ATOM 432 C SER A 30 -8.945 -5.402 3.181 1.00 0.00 C ATOM 433 O SER A 30 -9.976 -5.077 2.596 1.00 0.00 O ATOM 434 CB SER A 30 -8.694 -6.563 5.354 1.00 0.00 C ATOM 435 OG SER A 30 -7.374 -6.080 5.614 1.00 0.00 O ATOM 0 H SER A 30 -7.006 -7.738 4.125 1.00 0.00 H new ATOM 0 HA SER A 30 -9.743 -7.313 3.561 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.437 -5.849 5.709 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.869 -7.497 5.888 1.00 0.00 H new ATOM 0 HG SER A 30 -7.262 -5.935 6.577 1.00 0.00 H new ATOM 441 N ALA A 31 -7.783 -4.771 3.032 1.00 0.00 N ATOM 442 CA ALA A 31 -7.650 -3.435 2.430 1.00 0.00 C ATOM 443 C ALA A 31 -7.692 -3.428 0.901 1.00 0.00 C ATOM 444 O ALA A 31 -8.386 -2.588 0.328 1.00 0.00 O ATOM 445 CB ALA A 31 -6.324 -2.831 2.899 1.00 0.00 C ATOM 0 H ALA A 31 -6.893 -5.173 3.327 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.510 -2.850 2.756 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.203 -1.839 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.324 -2.754 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.500 -3.470 2.580 1.00 0.00 H new ATOM 451 N ARG A 32 -7.218 -4.514 0.299 1.00 0.00 N ATOM 452 CA ARG A 32 -7.159 -4.725 -1.155 1.00 0.00 C ATOM 453 C ARG A 32 -6.363 -3.673 -1.931 1.00 0.00 C ATOM 454 O ARG A 32 -6.591 -3.414 -3.112 1.00 0.00 O ATOM 455 CB ARG A 32 -8.566 -4.927 -1.720 1.00 0.00 C ATOM 456 CG ARG A 32 -9.155 -6.259 -1.250 1.00 0.00 C ATOM 457 CD ARG A 32 -10.683 -6.228 -1.172 1.00 0.00 C ATOM 458 NE ARG A 32 -11.104 -5.341 -0.079 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.824 -4.217 -0.191 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.700 -4.049 -1.191 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.998 -3.452 0.895 1.00 0.00 N ATOM 0 H ARG A 32 -6.849 -5.306 0.825 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.584 -5.639 -1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.211 -4.107 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.532 -4.903 -2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.845 -7.051 -1.932 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.749 -6.506 -0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.098 -5.879 -2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.069 -7.234 -1.006 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.818 -5.609 0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.829 -4.785 -1.885 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.238 -3.185 -1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.586 -3.729 1.786 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.543 -2.592 0.831 1.00 0.00 H new ATOM 475 N THR A 33 -5.382 -3.094 -1.245 1.00 0.00 N ATOM 476 CA THR A 33 -4.499 -2.065 -1.814 1.00 0.00 C ATOM 477 C THR A 33 -3.064 -2.383 -1.392 1.00 0.00 C ATOM 478 O THR A 33 -2.838 -3.158 -0.464 1.00 0.00 O ATOM 479 CB THR A 33 -4.918 -0.669 -1.347 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.865 -0.606 0.081 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.303 -0.254 -1.849 1.00 0.00 C ATOM 0 H THR A 33 -5.171 -3.322 -0.273 1.00 0.00 H new ATOM 0 HA THR A 33 -4.571 -2.070 -2.902 1.00 0.00 H new ATOM 0 HB THR A 33 -4.213 0.040 -1.781 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.698 0.318 0.362 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.539 0.745 -1.482 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.309 -0.251 -2.939 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.049 -0.960 -1.484 1.00 0.00 H new ATOM 489 N CYS A 34 -2.142 -2.037 -2.286 1.00 0.00 N ATOM 490 CA CYS A 34 -0.701 -2.247 -2.084 1.00 0.00 C ATOM 491 C CYS A 34 -0.206 -1.552 -0.813 1.00 0.00 C ATOM 492 O CYS A 34 -0.307 -0.338 -0.645 1.00 0.00 O ATOM 493 CB CYS A 34 0.113 -1.766 -3.286 1.00 0.00 C ATOM 494 SG CYS A 34 -0.044 -2.831 -4.765 1.00 0.00 S ATOM 0 H CYS A 34 -2.369 -1.600 -3.179 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.554 -3.321 -1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.202 -0.755 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.164 -1.710 -3.001 1.00 0.00 H new ATOM 500 N GLY A 35 0.065 -2.447 0.133 1.00 0.00 N ATOM 501 CA GLY A 35 0.555 -2.176 1.493 1.00 0.00 C ATOM 502 C GLY A 35 1.922 -2.798 1.784 1.00 0.00 C ATOM 503 O GLY A 35 2.377 -3.632 1.003 1.00 0.00 O ATOM 0 H GLY A 35 -0.058 -3.446 -0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.616 -1.098 1.640 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.169 -2.556 2.214 1.00 0.00 H new ATOM 507 N PRO A 36 2.449 -2.610 2.991 1.00 0.00 N ATOM 508 CA PRO A 36 3.765 -3.152 3.360 1.00 0.00 C ATOM 509 C PRO A 36 3.870 -4.657 3.104 1.00 0.00 C ATOM 510 O PRO A 36 2.983 -5.412 3.500 1.00 0.00 O ATOM 511 CB PRO A 36 3.993 -2.728 4.811 1.00 0.00 C ATOM 512 CG PRO A 36 2.582 -2.604 5.388 1.00 0.00 C ATOM 513 CD PRO A 36 1.702 -2.219 4.196 1.00 0.00 C ATOM 0 HA PRO A 36 4.564 -2.754 2.734 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.583 -3.466 5.354 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.533 -1.783 4.870 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.254 -3.543 5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.540 -1.847 6.171 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.740 -2.730 4.241 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.494 -1.149 4.195 1.00 0.00 H new ATOM 521 N TYR A 37 5.094 -5.078 2.800 1.00 0.00 N ATOM 522 CA TYR A 37 5.362 -6.490 2.495 1.00 0.00 C ATOM 523 C TYR A 37 5.238 -7.544 3.599 1.00 0.00 C ATOM 524 O TYR A 37 5.008 -8.708 3.276 1.00 0.00 O ATOM 525 CB TYR A 37 6.710 -6.600 1.780 1.00 0.00 C ATOM 526 CG TYR A 37 6.831 -7.724 0.749 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.715 -8.311 0.164 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.076 -7.952 0.174 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.830 -9.071 -0.994 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.206 -8.707 -0.986 1.00 0.00 C ATOM 531 CZ TYR A 37 7.079 -9.273 -1.568 1.00 0.00 C ATOM 532 OH TYR A 37 7.156 -9.957 -2.742 1.00 0.00 O ATOM 0 H TYR A 37 5.913 -4.472 2.757 1.00 0.00 H new ATOM 0 HA TYR A 37 4.517 -6.765 1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.913 -5.652 1.281 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.488 -6.737 2.531 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.744 -8.174 0.616 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.958 -7.535 0.637 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.950 -9.504 -1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.179 -8.853 -1.432 1.00 0.00 H new ATOM 0 HH TYR A 37 6.282 -9.947 -3.185 1.00 0.00 H new