USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 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 9 ASN : amide:sc= 0.0622 K(o=0.3,f=-2.1) USER MOD Set 1.2: A 33 THR OG1 : rot 148:sc= 0.238 USER MOD Set 2.1: A 15 HIS : no HD1:sc= 0.704 K(o=2.2,f=-8!) USER MOD Set 2.2: A 25 GLN : amide:sc= 0.245 K(o=2.2,f=0.92) USER MOD Set 2.3: A 37 TYR OH : rot -23:sc= 1.26 USER MOD Set 3.1: A 13 LYS NZ :NH3+ 154:sc= 1.06 (180deg=0) USER MOD Set 3.2: A 29 ASN : amide:sc= 0.903 K(o=2,f=-2.3) USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= 0.228 (180deg=0.227) USER MOD Single : A 14 THR OG1 : rot 127:sc= 0.275 USER MOD Single : A 19 SER OG : rot 31:sc= -0.329 USER MOD Single : A 30 SER OG : rot 180:sc= 0.00213 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 4.787 4.846 -4.387 1.00 0.00 N ATOM 76 CA PRO A 6 3.907 5.069 -5.542 1.00 0.00 C ATOM 77 C PRO A 6 2.740 4.089 -5.675 1.00 0.00 C ATOM 78 O PRO A 6 1.760 4.369 -6.364 1.00 0.00 O ATOM 79 CB PRO A 6 4.842 5.032 -6.754 1.00 0.00 C ATOM 80 CG PRO A 6 5.930 4.039 -6.340 1.00 0.00 C ATOM 81 CD PRO A 6 6.052 4.238 -4.828 1.00 0.00 C ATOM 0 HA PRO A 6 3.386 6.021 -5.434 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.320 4.703 -7.653 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.258 6.016 -6.969 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.651 3.015 -6.587 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.873 4.244 -6.848 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.223 3.287 -4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.898 4.883 -4.588 1.00 0.00 H new ATOM 89 N ILE A 7 2.927 2.899 -5.112 1.00 0.00 N ATOM 90 CA ILE A 7 1.977 1.778 -5.085 1.00 0.00 C ATOM 91 C ILE A 7 1.124 1.768 -3.815 1.00 0.00 C ATOM 92 O ILE A 7 0.017 1.234 -3.852 1.00 0.00 O ATOM 93 CB ILE A 7 2.818 0.523 -5.332 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.308 -0.327 -6.496 1.00 0.00 C ATOM 95 CG2 ILE A 7 2.942 -0.423 -4.136 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.145 0.426 -7.818 1.00 0.00 C ATOM 0 H ILE A 7 3.798 2.672 -4.631 1.00 0.00 H new ATOM 0 HA ILE A 7 1.215 1.854 -5.861 1.00 0.00 H new ATOM 0 HB ILE A 7 3.794 0.954 -5.553 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.997 -1.158 -6.650 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.346 -0.758 -6.219 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.556 -1.280 -4.412 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.407 0.103 -3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.951 -0.767 -3.840 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.779 -0.258 -8.584 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.432 1.240 -7.688 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.108 0.834 -8.126 1.00 0.00 H new ATOM 108 N CYS A 8 1.630 2.316 -2.714 1.00 0.00 N ATOM 109 CA CYS A 8 0.888 2.346 -1.445 1.00 0.00 C ATOM 110 C CYS A 8 -0.511 2.952 -1.576 1.00 0.00 C ATOM 111 O CYS A 8 -0.748 4.076 -2.014 1.00 0.00 O ATOM 112 CB CYS A 8 1.684 2.942 -0.283 1.00 0.00 C ATOM 113 SG CYS A 8 1.869 1.684 1.034 1.00 0.00 S ATOM 0 H CYS A 8 2.553 2.748 -2.669 1.00 0.00 H new ATOM 0 HA CYS A 8 0.736 1.298 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.664 3.269 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.174 3.822 0.108 1.00 0.00 H new ATOM 119 N ASN A 9 -1.382 1.969 -1.362 1.00 0.00 N ATOM 120 CA ASN A 9 -2.852 1.940 -1.374 1.00 0.00 C ATOM 121 C ASN A 9 -3.522 1.763 -2.738 1.00 0.00 C ATOM 122 O ASN A 9 -4.750 1.766 -2.822 1.00 0.00 O ATOM 123 CB ASN A 9 -3.497 3.085 -0.592 1.00 0.00 C ATOM 124 CG ASN A 9 -3.677 2.692 0.875 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.111 1.593 1.217 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.301 3.578 1.793 1.00 0.00 N ATOM 0 H ASN A 9 -1.025 1.039 -1.144 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.052 1.009 -0.843 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.876 3.978 -0.663 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.464 3.334 -1.030 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.372 3.347 2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.942 4.488 1.506 1.00 0.00 H new ATOM 133 N LYS A 10 -2.735 1.414 -3.751 1.00 0.00 N ATOM 134 CA LYS A 10 -3.219 1.181 -5.120 1.00 0.00 C ATOM 135 C LYS A 10 -4.101 -0.062 -4.989 1.00 0.00 C ATOM 136 O LYS A 10 -3.628 -1.087 -4.501 1.00 0.00 O ATOM 137 CB LYS A 10 -2.032 1.067 -6.077 1.00 0.00 C ATOM 138 CG LYS A 10 -2.325 0.675 -7.526 1.00 0.00 C ATOM 139 CD LYS A 10 -2.435 -0.845 -7.666 1.00 0.00 C ATOM 140 CE LYS A 10 -2.618 -1.320 -9.109 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.871 -2.768 -9.116 1.00 0.00 N ATOM 0 H LYS A 10 -1.729 1.282 -3.649 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.806 1.990 -5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.515 2.027 -6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.337 0.335 -5.665 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.253 1.143 -7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.533 1.048 -8.176 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.537 -1.305 -7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.276 -1.196 -7.068 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.450 -0.792 -9.575 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.727 -1.092 -9.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.979 -3.097 -10.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.071 -3.262 -8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.742 -2.971 -8.585 1.00 0.00 H new ATOM 155 N PRO A 11 -5.316 0.005 -5.525 1.00 0.00 N ATOM 156 CA PRO A 11 -6.241 -1.137 -5.441 1.00 0.00 C ATOM 157 C PRO A 11 -5.802 -2.212 -6.436 1.00 0.00 C ATOM 158 O PRO A 11 -5.422 -1.970 -7.581 1.00 0.00 O ATOM 159 CB PRO A 11 -7.608 -0.557 -5.807 1.00 0.00 C ATOM 160 CG PRO A 11 -7.514 0.874 -5.272 1.00 0.00 C ATOM 161 CD PRO A 11 -6.068 1.266 -5.585 1.00 0.00 C ATOM 0 HA PRO A 11 -6.263 -1.606 -4.458 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.783 -0.578 -6.883 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.422 -1.112 -5.341 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.227 1.536 -5.764 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.722 0.919 -4.203 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.988 1.728 -6.569 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.688 1.988 -4.862 1.00 0.00 H new ATOM 169 N CYS A 12 -5.449 -3.288 -5.736 1.00 0.00 N ATOM 170 CA CYS A 12 -4.938 -4.565 -6.252 1.00 0.00 C ATOM 171 C CYS A 12 -5.616 -5.822 -5.702 1.00 0.00 C ATOM 172 O CYS A 12 -6.505 -5.779 -4.852 1.00 0.00 O ATOM 173 CB CYS A 12 -3.456 -4.568 -5.869 1.00 0.00 C ATOM 174 SG CYS A 12 -3.197 -4.267 -4.083 1.00 0.00 S ATOM 0 H CYS A 12 -5.516 -3.295 -4.718 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.136 -4.616 -7.323 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.015 -5.527 -6.141 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.934 -3.803 -6.443 1.00 0.00 H new ATOM 180 N LYS A 13 -5.032 -6.946 -6.109 1.00 0.00 N ATOM 181 CA LYS A 13 -5.452 -8.307 -5.745 1.00 0.00 C ATOM 182 C LYS A 13 -4.428 -9.190 -5.029 1.00 0.00 C ATOM 183 O LYS A 13 -4.792 -9.888 -4.084 1.00 0.00 O ATOM 184 CB LYS A 13 -5.980 -9.000 -7.002 1.00 0.00 C ATOM 185 CG LYS A 13 -6.884 -10.207 -6.741 1.00 0.00 C ATOM 186 CD LYS A 13 -8.187 -9.852 -6.024 1.00 0.00 C ATOM 187 CE LYS A 13 -8.014 -9.758 -4.507 1.00 0.00 C ATOM 188 NZ LYS A 13 -8.020 -11.088 -3.881 1.00 0.00 N ATOM 0 H LYS A 13 -4.220 -6.939 -6.726 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.222 -8.175 -4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.533 -8.272 -7.595 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.131 -9.324 -7.604 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.121 -10.685 -7.691 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.338 -10.937 -6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.559 -8.900 -6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.941 -10.604 -6.255 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.077 -9.251 -4.277 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.816 -9.152 -4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.486 -11.054 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.000 -11.376 -3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.577 -11.776 -4.523 1.00 0.00 H new ATOM 202 N THR A 14 -3.165 -9.106 -5.439 1.00 0.00 N ATOM 203 CA THR A 14 -2.056 -9.885 -4.871 1.00 0.00 C ATOM 204 C THR A 14 -0.791 -9.045 -4.687 1.00 0.00 C ATOM 205 O THR A 14 -0.772 -7.904 -5.147 1.00 0.00 O ATOM 206 CB THR A 14 -1.715 -11.054 -5.799 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.399 -10.517 -7.085 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.795 -12.135 -5.873 1.00 0.00 C ATOM 0 H THR A 14 -2.872 -8.482 -6.191 1.00 0.00 H new ATOM 0 HA THR A 14 -2.386 -10.239 -3.894 1.00 0.00 H new ATOM 0 HB THR A 14 -0.855 -11.580 -5.383 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.524 -10.851 -7.373 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.473 -12.925 -6.552 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.959 -12.554 -4.880 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.723 -11.697 -6.240 1.00 0.00 H new ATOM 216 N HIS A 15 0.364 -9.670 -4.476 1.00 0.00 N ATOM 217 CA HIS A 15 1.597 -8.895 -4.276 1.00 0.00 C ATOM 218 C HIS A 15 2.284 -8.579 -5.606 1.00 0.00 C ATOM 219 O HIS A 15 3.018 -7.599 -5.717 1.00 0.00 O ATOM 220 CB HIS A 15 2.508 -9.664 -3.317 1.00 0.00 C ATOM 221 CG HIS A 15 3.484 -10.650 -3.962 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.704 -10.347 -4.394 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.138 -11.798 -4.538 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.080 -11.255 -5.289 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.085 -12.129 -5.413 1.00 0.00 N ATOM 0 H HIS A 15 0.478 -10.683 -4.438 1.00 0.00 H new ATOM 0 HA HIS A 15 1.356 -7.929 -3.832 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.083 -8.942 -2.737 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.881 -10.212 -2.613 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.242 -12.365 -4.331 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.021 -11.279 -5.818 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.053 -12.914 -6.064 1.00 0.00 H new ATOM 234 N ASP A 16 2.017 -9.407 -6.612 1.00 0.00 N ATOM 235 CA ASP A 16 2.520 -9.352 -7.993 1.00 0.00 C ATOM 236 C ASP A 16 2.033 -8.034 -8.598 1.00 0.00 C ATOM 237 O ASP A 16 2.842 -7.245 -9.086 1.00 0.00 O ATOM 238 CB ASP A 16 1.947 -10.566 -8.726 1.00 0.00 C ATOM 239 CG ASP A 16 2.064 -11.844 -7.893 1.00 0.00 C ATOM 240 OD1 ASP A 16 3.155 -12.455 -7.914 1.00 0.00 O ATOM 241 OD2 ASP A 16 1.195 -12.029 -7.014 1.00 0.00 O ATOM 0 H ASP A 16 1.392 -10.202 -6.477 1.00 0.00 H new ATOM 0 HA ASP A 16 3.607 -9.384 -8.061 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.899 -10.384 -8.966 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.472 -10.700 -9.672 1.00 0.00 H new ATOM 247 N ASP A 17 0.779 -7.720 -8.285 1.00 0.00 N ATOM 248 CA ASP A 17 0.023 -6.519 -8.666 1.00 0.00 C ATOM 249 C ASP A 17 0.500 -5.239 -7.975 1.00 0.00 C ATOM 250 O ASP A 17 -0.138 -4.189 -8.037 1.00 0.00 O ATOM 251 CB ASP A 17 -1.421 -6.891 -8.327 1.00 0.00 C ATOM 252 CG ASP A 17 -2.501 -6.069 -9.032 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.218 -5.482 -10.098 1.00 0.00 O ATOM 254 OD2 ASP A 17 -3.626 -6.046 -8.488 1.00 0.00 O ATOM 0 H ASP A 17 0.215 -8.347 -7.712 1.00 0.00 H new ATOM 0 HA ASP A 17 0.156 -6.266 -9.718 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.573 -7.942 -8.572 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.559 -6.791 -7.250 1.00 0.00 H new ATOM 260 N CYS A 18 1.601 -5.390 -7.243 1.00 0.00 N ATOM 261 CA CYS A 18 2.293 -4.364 -6.451 1.00 0.00 C ATOM 262 C CYS A 18 3.804 -4.317 -6.692 1.00 0.00 C ATOM 263 O CYS A 18 4.395 -3.248 -6.546 1.00 0.00 O ATOM 264 CB CYS A 18 2.027 -4.572 -4.958 1.00 0.00 C ATOM 265 SG CYS A 18 0.258 -4.576 -4.486 1.00 0.00 S ATOM 0 H CYS A 18 2.070 -6.294 -7.180 1.00 0.00 H new ATOM 0 HA CYS A 18 1.886 -3.409 -6.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.472 -5.519 -4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.536 -3.786 -4.400 1.00 0.00 H new ATOM 271 N SER A 19 4.432 -5.476 -6.869 1.00 0.00 N ATOM 272 CA SER A 19 5.850 -5.784 -7.106 1.00 0.00 C ATOM 273 C SER A 19 6.903 -4.768 -7.554 1.00 0.00 C ATOM 274 O SER A 19 8.077 -4.939 -7.228 1.00 0.00 O ATOM 275 CB SER A 19 5.960 -7.015 -8.007 1.00 0.00 C ATOM 276 OG SER A 19 5.457 -8.167 -7.326 1.00 0.00 O ATOM 0 H SER A 19 3.890 -6.340 -6.848 1.00 0.00 H new ATOM 0 HA SER A 19 6.146 -5.883 -6.062 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.399 -6.853 -8.928 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.000 -7.176 -8.291 1.00 0.00 H new ATOM 0 HG SER A 19 4.750 -7.896 -6.704 1.00 0.00 H new ATOM 282 N GLY A 20 6.486 -3.718 -8.254 1.00 0.00 N ATOM 283 CA GLY A 20 7.384 -2.657 -8.736 1.00 0.00 C ATOM 284 C GLY A 20 7.742 -1.682 -7.613 1.00 0.00 C ATOM 285 O GLY A 20 8.620 -0.834 -7.763 1.00 0.00 O ATOM 0 H GLY A 20 5.509 -3.572 -8.508 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.294 -3.102 -9.138 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.906 -2.116 -9.552 1.00 0.00 H new ATOM 289 N ALA A 21 7.010 -1.799 -6.509 1.00 0.00 N ATOM 290 CA ALA A 21 7.131 -1.000 -5.281 1.00 0.00 C ATOM 291 C ALA A 21 8.455 -1.269 -4.565 1.00 0.00 C ATOM 292 O ALA A 21 8.997 -2.373 -4.576 1.00 0.00 O ATOM 293 CB ALA A 21 6.069 -1.492 -4.295 1.00 0.00 C ATOM 0 H ALA A 21 6.269 -2.496 -6.438 1.00 0.00 H new ATOM 0 HA ALA A 21 7.041 0.050 -5.561 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.135 -0.916 -3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.079 -1.364 -4.733 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.236 -2.547 -4.077 1.00 0.00 H new ATOM 299 N TRP A 22 8.812 -0.280 -3.749 1.00 0.00 N ATOM 300 CA TRP A 22 10.036 -0.299 -2.936 1.00 0.00 C ATOM 301 C TRP A 22 9.738 -0.759 -1.507 1.00 0.00 C ATOM 302 O TRP A 22 10.653 -1.098 -0.758 1.00 0.00 O ATOM 303 CB TRP A 22 10.726 1.067 -2.975 1.00 0.00 C ATOM 304 CG TRP A 22 9.851 2.226 -2.492 1.00 0.00 C ATOM 305 CD1 TRP A 22 8.930 2.858 -3.215 1.00 0.00 C ATOM 306 CD2 TRP A 22 9.868 2.809 -1.230 1.00 0.00 C ATOM 307 NE1 TRP A 22 8.356 3.799 -2.471 1.00 0.00 N ATOM 308 CE2 TRP A 22 8.895 3.800 -1.255 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.738 2.714 -0.151 1.00 0.00 C ATOM 310 CZ2 TRP A 22 8.777 4.685 -0.189 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.643 3.620 0.899 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.662 4.605 0.880 1.00 0.00 C ATOM 0 H TRP A 22 8.257 0.568 -3.629 1.00 0.00 H new ATOM 0 HA TRP A 22 10.729 -1.025 -3.362 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.625 1.025 -2.361 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.047 1.270 -3.997 1.00 0.00 H new ATOM 0 HD1 TRP A 22 8.687 2.641 -4.245 1.00 0.00 H new ATOM 0 HE1 TRP A 22 7.615 4.425 -2.785 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.488 1.937 -0.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 7.999 5.434 -0.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.331 3.559 1.729 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.587 5.308 1.696 1.00 0.00 H new ATOM 323 N PHE A 23 8.488 -0.581 -1.089 1.00 0.00 N ATOM 324 CA PHE A 23 8.008 -0.963 0.247 1.00 0.00 C ATOM 325 C PHE A 23 6.679 -1.721 0.288 1.00 0.00 C ATOM 326 O PHE A 23 6.617 -2.829 0.819 1.00 0.00 O ATOM 327 CB PHE A 23 7.880 0.345 1.031 1.00 0.00 C ATOM 328 CG PHE A 23 8.000 0.188 2.549 1.00 0.00 C ATOM 329 CD1 PHE A 23 9.268 0.285 3.110 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.877 0.287 3.364 1.00 0.00 C ATOM 331 CE1 PHE A 23 9.416 0.534 4.469 1.00 0.00 C ATOM 332 CE2 PHE A 23 7.024 0.540 4.722 1.00 0.00 C ATOM 333 CZ PHE A 23 8.293 0.671 5.275 1.00 0.00 C ATOM 0 H PHE A 23 7.765 -0.162 -1.673 1.00 0.00 H new ATOM 0 HA PHE A 23 8.722 -1.670 0.669 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.649 1.037 0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.917 0.800 0.800 1.00 0.00 H new ATOM 0 HD1 PHE A 23 10.142 0.166 2.487 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.891 0.167 2.941 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.403 0.621 4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.150 0.635 5.350 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.405 0.879 6.329 1.00 0.00 H new ATOM 343 N CYS A 24 5.664 -1.198 -0.393 1.00 0.00 N ATOM 344 CA CYS A 24 4.307 -1.757 -0.468 1.00 0.00 C ATOM 345 C CYS A 24 4.072 -2.854 -1.509 1.00 0.00 C ATOM 346 O CYS A 24 2.985 -3.016 -2.062 1.00 0.00 O ATOM 347 CB CYS A 24 3.303 -0.604 -0.543 1.00 0.00 C ATOM 348 SG CYS A 24 3.635 0.732 0.663 1.00 0.00 S ATOM 0 H CYS A 24 5.763 -0.338 -0.932 1.00 0.00 H new ATOM 0 HA CYS A 24 4.153 -2.322 0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.316 -0.186 -1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.300 -0.995 -0.374 1.00 0.00 H new ATOM 354 N GLN A 25 4.993 -3.812 -1.466 1.00 0.00 N ATOM 355 CA GLN A 25 5.047 -4.997 -2.336 1.00 0.00 C ATOM 356 C GLN A 25 4.121 -6.173 -2.020 1.00 0.00 C ATOM 357 O GLN A 25 4.280 -7.274 -2.542 1.00 0.00 O ATOM 358 CB GLN A 25 6.482 -5.525 -2.389 1.00 0.00 C ATOM 359 CG GLN A 25 7.253 -5.019 -3.610 1.00 0.00 C ATOM 360 CD GLN A 25 8.461 -5.908 -3.911 1.00 0.00 C ATOM 361 OE1 GLN A 25 8.399 -7.137 -3.926 1.00 0.00 O ATOM 362 NE2 GLN A 25 9.574 -5.268 -4.254 1.00 0.00 N ATOM 0 H GLN A 25 5.761 -3.788 -0.795 1.00 0.00 H new ATOM 0 HA GLN A 25 4.678 -4.613 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.008 -5.226 -1.483 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.464 -6.615 -2.402 1.00 0.00 H new ATOM 0 HG2 GLN A 25 6.592 -4.995 -4.476 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.586 -3.996 -3.434 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.603 -4.249 -4.234 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.399 -5.796 -4.537 1.00 0.00 H new ATOM 371 N ALA A 26 3.080 -5.903 -1.237 1.00 0.00 N ATOM 372 CA ALA A 26 2.087 -6.908 -0.829 1.00 0.00 C ATOM 373 C ALA A 26 0.681 -6.305 -0.860 1.00 0.00 C ATOM 374 O ALA A 26 0.469 -5.158 -0.474 1.00 0.00 O ATOM 375 CB ALA A 26 2.376 -7.373 0.601 1.00 0.00 C ATOM 0 H ALA A 26 2.895 -4.973 -0.861 1.00 0.00 H new ATOM 0 HA ALA A 26 2.147 -7.749 -1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.637 -8.117 0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.372 -7.813 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.324 -6.520 1.278 1.00 0.00 H new ATOM 381 N CYS A 27 -0.247 -7.015 -1.496 1.00 0.00 N ATOM 382 CA CYS A 27 -1.623 -6.502 -1.550 1.00 0.00 C ATOM 383 C CYS A 27 -2.390 -7.152 -0.396 1.00 0.00 C ATOM 384 O CYS A 27 -2.732 -8.333 -0.416 1.00 0.00 O ATOM 385 CB CYS A 27 -2.273 -6.820 -2.898 1.00 0.00 C ATOM 386 SG CYS A 27 -3.859 -5.933 -3.110 1.00 0.00 S ATOM 0 H CYS A 27 -0.089 -7.908 -1.963 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.634 -5.417 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.592 -6.546 -3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.443 -7.894 -2.976 1.00 0.00 H new ATOM 392 N TRP A 28 -2.631 -6.319 0.612 1.00 0.00 N ATOM 393 CA TRP A 28 -3.343 -6.717 1.835 1.00 0.00 C ATOM 394 C TRP A 28 -4.825 -6.858 1.486 1.00 0.00 C ATOM 395 O TRP A 28 -5.610 -5.911 1.468 1.00 0.00 O ATOM 396 CB TRP A 28 -3.160 -5.686 2.950 1.00 0.00 C ATOM 397 CG TRP A 28 -1.711 -5.500 3.403 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.618 -5.430 2.648 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.311 -5.322 4.723 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.450 -5.274 3.424 1.00 0.00 N ATOM 401 CE2 TRP A 28 0.070 -5.163 4.693 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.001 -5.162 5.918 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.763 -4.822 5.848 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.306 -4.832 7.076 1.00 0.00 C ATOM 405 CH2 TRP A 28 0.073 -4.662 7.044 1.00 0.00 C ATOM 0 H TRP A 28 -2.339 -5.342 0.609 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.939 -7.661 2.202 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.548 -4.726 2.609 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.761 -5.986 3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.601 -5.491 1.570 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.415 -5.244 3.095 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.073 -5.293 5.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.833 -4.682 5.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.841 -4.707 8.006 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.608 -4.406 7.947 1.00 0.00 H new ATOM 416 N ASN A 29 -5.131 -8.129 1.243 1.00 0.00 N ATOM 417 CA ASN A 29 -6.447 -8.665 0.864 1.00 0.00 C ATOM 418 C ASN A 29 -7.674 -8.181 1.638 1.00 0.00 C ATOM 419 O ASN A 29 -8.767 -8.093 1.079 1.00 0.00 O ATOM 420 CB ASN A 29 -6.409 -10.194 0.855 1.00 0.00 C ATOM 421 CG ASN A 29 -5.809 -10.687 -0.463 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.507 -10.892 -1.454 1.00 0.00 O ATOM 423 ND2 ASN A 29 -4.495 -10.892 -0.490 1.00 0.00 N ATOM 0 H ASN A 29 -4.426 -8.864 1.308 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.601 -8.247 -0.131 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.816 -10.558 1.694 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.416 -10.593 0.979 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.048 -11.226 -1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.934 -10.716 0.343 1.00 0.00 H new ATOM 430 N SER A 30 -7.449 -7.741 2.873 1.00 0.00 N ATOM 431 CA SER A 30 -8.499 -7.221 3.761 1.00 0.00 C ATOM 432 C SER A 30 -9.019 -5.915 3.157 1.00 0.00 C ATOM 433 O SER A 30 -10.183 -5.813 2.774 1.00 0.00 O ATOM 434 CB SER A 30 -7.886 -6.967 5.141 1.00 0.00 C ATOM 435 OG SER A 30 -6.654 -6.256 4.993 1.00 0.00 O ATOM 0 H SER A 30 -6.521 -7.733 3.296 1.00 0.00 H new ATOM 0 HA SER A 30 -9.322 -7.928 3.865 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.578 -6.393 5.758 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.713 -7.913 5.653 1.00 0.00 H new ATOM 0 HG SER A 30 -6.263 -6.092 5.876 1.00 0.00 H new ATOM 441 N ALA A 31 -8.052 -5.070 2.811 1.00 0.00 N ATOM 442 CA ALA A 31 -8.157 -3.737 2.200 1.00 0.00 C ATOM 443 C ALA A 31 -8.233 -3.742 0.672 1.00 0.00 C ATOM 444 O ALA A 31 -9.126 -3.121 0.098 1.00 0.00 O ATOM 445 CB ALA A 31 -6.889 -3.012 2.655 1.00 0.00 C ATOM 0 H ALA A 31 -7.076 -5.322 2.965 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.086 -3.261 2.512 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.880 -2.002 2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.870 -2.961 3.744 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.013 -3.555 2.301 1.00 0.00 H new ATOM 451 N ARG A 32 -7.455 -4.633 0.065 1.00 0.00 N ATOM 452 CA ARG A 32 -7.261 -4.898 -1.368 1.00 0.00 C ATOM 453 C ARG A 32 -6.509 -3.734 -2.017 1.00 0.00 C ATOM 454 O ARG A 32 -6.757 -3.306 -3.143 1.00 0.00 O ATOM 455 CB ARG A 32 -8.549 -5.288 -2.095 1.00 0.00 C ATOM 456 CG ARG A 32 -8.916 -6.740 -1.782 1.00 0.00 C ATOM 457 CD ARG A 32 -10.429 -6.897 -1.617 1.00 0.00 C ATOM 458 NE ARG A 32 -10.862 -6.256 -0.367 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.588 -5.136 -0.258 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.569 -4.195 -1.213 1.00 0.00 N ATOM 461 NH2 ARG A 32 -12.025 -4.747 0.947 1.00 0.00 N ATOM 0 H ARG A 32 -6.877 -5.261 0.624 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.636 -5.786 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.361 -4.627 -1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.420 -5.162 -3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.564 -7.389 -2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.412 -7.058 -0.870 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.945 -6.447 -2.465 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.695 -7.954 -1.606 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.582 -6.709 0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.993 -4.324 -2.045 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.131 -3.350 -1.108 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.804 -5.303 1.773 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.578 -3.895 1.038 1.00 0.00 H new ATOM 475 N THR A 33 -5.492 -3.318 -1.267 1.00 0.00 N ATOM 476 CA THR A 33 -4.585 -2.213 -1.607 1.00 0.00 C ATOM 477 C THR A 33 -3.139 -2.587 -1.274 1.00 0.00 C ATOM 478 O THR A 33 -2.890 -3.535 -0.530 1.00 0.00 O ATOM 479 CB THR A 33 -4.962 -0.972 -0.795 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.852 -1.285 0.596 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.366 -0.447 -1.101 1.00 0.00 C ATOM 0 H THR A 33 -5.264 -3.753 -0.373 1.00 0.00 H new ATOM 0 HA THR A 33 -4.674 -2.011 -2.674 1.00 0.00 H new ATOM 0 HB THR A 33 -4.273 -0.176 -1.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.585 -0.483 1.092 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.566 0.433 -0.490 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.433 -0.180 -2.156 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.101 -1.220 -0.876 1.00 0.00 H new ATOM 489 N CYS A 34 -2.275 -2.105 -2.163 1.00 0.00 N ATOM 490 CA CYS A 34 -0.819 -2.292 -2.103 1.00 0.00 C ATOM 491 C CYS A 34 -0.159 -1.689 -0.861 1.00 0.00 C ATOM 492 O CYS A 34 -0.085 -0.471 -0.707 1.00 0.00 O ATOM 493 CB CYS A 34 -0.126 -1.772 -3.363 1.00 0.00 C ATOM 494 SG CYS A 34 -0.412 -2.698 -4.916 1.00 0.00 S ATOM 0 H CYS A 34 -2.572 -1.557 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.685 -3.372 -2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.442 -0.741 -3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.947 -1.751 -3.174 1.00 0.00 H new ATOM 500 N GLY A 35 -0.169 -2.562 0.143 1.00 0.00 N ATOM 501 CA GLY A 35 0.377 -2.362 1.493 1.00 0.00 C ATOM 502 C GLY A 35 1.839 -2.805 1.574 1.00 0.00 C ATOM 503 O GLY A 35 2.260 -3.622 0.758 1.00 0.00 O ATOM 0 H GLY A 35 -0.583 -3.488 0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.298 -1.310 1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.216 -2.925 2.214 1.00 0.00 H new ATOM 507 N PRO A 36 2.543 -2.481 2.655 1.00 0.00 N ATOM 508 CA PRO A 36 3.953 -2.864 2.814 1.00 0.00 C ATOM 509 C PRO A 36 4.159 -4.380 2.788 1.00 0.00 C ATOM 510 O PRO A 36 3.262 -5.163 3.096 1.00 0.00 O ATOM 511 CB PRO A 36 4.390 -2.209 4.125 1.00 0.00 C ATOM 512 CG PRO A 36 3.105 -2.170 4.954 1.00 0.00 C ATOM 513 CD PRO A 36 1.999 -1.960 3.918 1.00 0.00 C ATOM 0 HA PRO A 36 4.566 -2.521 1.981 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.170 -2.787 4.621 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.791 -1.209 3.959 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.960 -3.097 5.509 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.126 -1.361 5.684 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.089 -2.489 4.202 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.740 -0.905 3.829 1.00 0.00 H new ATOM 521 N TYR A 37 5.382 -4.768 2.440 1.00 0.00 N ATOM 522 CA TYR A 37 5.767 -6.183 2.344 1.00 0.00 C ATOM 523 C TYR A 37 5.908 -6.965 3.651 1.00 0.00 C ATOM 524 O TYR A 37 6.918 -6.980 4.355 1.00 0.00 O ATOM 525 CB TYR A 37 7.030 -6.331 1.493 1.00 0.00 C ATOM 526 CG TYR A 37 7.121 -7.627 0.685 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.982 -8.364 0.385 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.238 -7.769 -0.131 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.911 -9.129 -0.773 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.175 -8.533 -1.291 1.00 0.00 C ATOM 531 CZ TYR A 37 6.996 -9.179 -1.641 1.00 0.00 C ATOM 532 OH TYR A 37 6.730 -9.388 -2.958 1.00 0.00 O ATOM 0 H TYR A 37 6.136 -4.118 2.216 1.00 0.00 H new ATOM 0 HA TYR A 37 4.905 -6.649 1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.086 -5.488 0.805 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.900 -6.267 2.147 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.140 -8.342 1.061 1.00 0.00 H new ATOM 0 HD2 TYR A 37 9.163 -7.281 0.139 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.013 -9.685 -0.999 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.046 -8.625 -1.923 1.00 0.00 H new ATOM 0 HH TYR A 37 5.859 -9.828 -3.050 1.00 0.00 H new