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= 0.0113 K(o=0.44,f=-3.4!) USER MOD Set 1.2: A 33 THR OG1 : rot 173:sc= 0.429 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= -0.156 K(o=0.35,f=-4.2!) USER MOD Set 2.2: A 25 GLN : amide:sc= 0.509 K(o=0.35,f=-0.52) USER MOD Set 2.3: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0.87 (180deg=0.87) USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 0.94 (180deg=0.938) USER MOD Single : A 14 THR OG1 : rot -160:sc= 0.223 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.25! C(o=-2.2!,f=-5.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0.0293 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 4.996 4.930 -5.312 1.00 0.00 N ATOM 76 CA PRO A 6 3.693 5.374 -5.827 1.00 0.00 C ATOM 77 C PRO A 6 2.800 4.143 -6.000 1.00 0.00 C ATOM 78 O PRO A 6 2.051 4.013 -6.966 1.00 0.00 O ATOM 79 CB PRO A 6 4.049 6.062 -7.145 1.00 0.00 C ATOM 80 CG PRO A 6 5.229 5.236 -7.660 1.00 0.00 C ATOM 81 CD PRO A 6 5.999 4.883 -6.385 1.00 0.00 C ATOM 0 HA PRO A 6 3.138 6.054 -5.180 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.213 6.050 -7.844 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.323 7.106 -6.994 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.894 4.343 -8.187 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.845 5.806 -8.356 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.453 3.895 -6.458 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.807 5.592 -6.202 1.00 0.00 H new ATOM 89 N ILE A 7 2.747 3.355 -4.931 1.00 0.00 N ATOM 90 CA ILE A 7 1.965 2.111 -4.878 1.00 0.00 C ATOM 91 C ILE A 7 1.106 2.029 -3.614 1.00 0.00 C ATOM 92 O ILE A 7 0.115 1.301 -3.656 1.00 0.00 O ATOM 93 CB ILE A 7 2.943 0.951 -5.077 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.422 -0.057 -6.103 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.298 0.187 -3.800 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.425 0.467 -7.541 1.00 0.00 C ATOM 0 H ILE A 7 3.248 3.558 -4.066 1.00 0.00 H new ATOM 0 HA ILE A 7 1.226 2.069 -5.678 1.00 0.00 H new ATOM 0 HB ILE A 7 3.851 1.437 -5.434 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.032 -0.959 -6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.406 -0.344 -5.833 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.996 -0.616 -4.038 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.759 0.868 -3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.392 -0.236 -3.366 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.042 -0.304 -8.210 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.792 1.352 -7.607 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.443 0.727 -7.831 1.00 0.00 H new ATOM 108 N CYS A 8 1.525 2.607 -2.491 1.00 0.00 N ATOM 109 CA CYS A 8 0.698 2.537 -1.279 1.00 0.00 C ATOM 110 C CYS A 8 -0.675 3.136 -1.596 1.00 0.00 C ATOM 111 O CYS A 8 -0.821 4.224 -2.150 1.00 0.00 O ATOM 112 CB CYS A 8 1.364 3.082 -0.015 1.00 0.00 C ATOM 113 SG CYS A 8 1.515 1.747 1.228 1.00 0.00 S ATOM 0 H CYS A 8 2.404 3.115 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 8 0.564 1.490 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.349 3.482 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.776 3.905 0.391 1.00 0.00 H new ATOM 119 N ASN A 9 -1.585 2.169 -1.515 1.00 0.00 N ATOM 120 CA ASN A 9 -3.038 2.186 -1.744 1.00 0.00 C ATOM 121 C ASN A 9 -3.477 1.872 -3.175 1.00 0.00 C ATOM 122 O ASN A 9 -4.610 2.162 -3.555 1.00 0.00 O ATOM 123 CB ASN A 9 -3.716 3.487 -1.310 1.00 0.00 C ATOM 124 CG ASN A 9 -4.898 3.258 -0.366 1.00 0.00 C ATOM 125 OD1 ASN A 9 -5.302 2.146 -0.031 1.00 0.00 O ATOM 126 ND2 ASN A 9 -5.472 4.359 0.109 1.00 0.00 N ATOM 0 H ASN A 9 -1.287 1.229 -1.253 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.370 1.369 -1.104 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.983 4.126 -0.817 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.062 4.022 -2.194 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.256 4.286 0.758 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -5.129 5.276 -0.176 1.00 0.00 H new ATOM 133 N LYS A 10 -2.586 1.327 -3.999 1.00 0.00 N ATOM 134 CA LYS A 10 -2.895 0.948 -5.386 1.00 0.00 C ATOM 135 C LYS A 10 -3.855 -0.228 -5.200 1.00 0.00 C ATOM 136 O LYS A 10 -3.436 -1.238 -4.637 1.00 0.00 O ATOM 137 CB LYS A 10 -1.618 0.671 -6.181 1.00 0.00 C ATOM 138 CG LYS A 10 -1.804 0.171 -7.616 1.00 0.00 C ATOM 139 CD LYS A 10 -2.092 -1.330 -7.679 1.00 0.00 C ATOM 140 CE LYS A 10 -2.351 -1.850 -9.094 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.799 -3.248 -9.039 1.00 0.00 N ATOM 0 H LYS A 10 -1.622 1.132 -3.727 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.362 1.722 -5.995 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.030 1.588 -6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.030 -0.067 -5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.624 0.715 -8.084 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.906 0.390 -8.193 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.247 -1.871 -7.252 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.959 -1.551 -7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.107 -1.236 -9.584 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.442 -1.773 -9.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.973 -3.595 -10.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.064 -3.831 -8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.677 -3.310 -8.485 1.00 0.00 H new ATOM 155 N PRO A 11 -5.020 -0.204 -5.842 1.00 0.00 N ATOM 156 CA PRO A 11 -5.993 -1.295 -5.691 1.00 0.00 C ATOM 157 C PRO A 11 -5.511 -2.511 -6.485 1.00 0.00 C ATOM 158 O PRO A 11 -5.176 -2.439 -7.666 1.00 0.00 O ATOM 159 CB PRO A 11 -7.279 -0.743 -6.305 1.00 0.00 C ATOM 160 CG PRO A 11 -7.182 0.759 -6.034 1.00 0.00 C ATOM 161 CD PRO A 11 -5.689 1.059 -6.184 1.00 0.00 C ATOM 0 HA PRO A 11 -6.130 -1.607 -4.656 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.339 -0.956 -7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.165 -1.179 -5.843 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.779 1.333 -6.743 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.543 1.010 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.448 1.373 -7.200 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.378 1.865 -5.519 1.00 0.00 H new ATOM 169 N CYS A 12 -5.324 -3.572 -5.704 1.00 0.00 N ATOM 170 CA CYS A 12 -4.838 -4.878 -6.173 1.00 0.00 C ATOM 171 C CYS A 12 -5.313 -6.094 -5.374 1.00 0.00 C ATOM 172 O CYS A 12 -6.004 -5.979 -4.364 1.00 0.00 O ATOM 173 CB CYS A 12 -3.315 -4.794 -6.052 1.00 0.00 C ATOM 174 SG CYS A 12 -2.755 -4.213 -4.410 1.00 0.00 S ATOM 0 H CYS A 12 -5.509 -3.552 -4.701 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.225 -5.041 -7.179 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.886 -5.777 -6.248 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.932 -4.120 -6.819 1.00 0.00 H new ATOM 180 N LYS A 13 -4.852 -7.253 -5.837 1.00 0.00 N ATOM 181 CA LYS A 13 -5.151 -8.560 -5.234 1.00 0.00 C ATOM 182 C LYS A 13 -4.024 -9.488 -4.778 1.00 0.00 C ATOM 183 O LYS A 13 -4.223 -10.215 -3.805 1.00 0.00 O ATOM 184 CB LYS A 13 -6.294 -9.328 -5.901 1.00 0.00 C ATOM 185 CG LYS A 13 -7.621 -9.082 -5.181 1.00 0.00 C ATOM 186 CD LYS A 13 -7.659 -9.568 -3.731 1.00 0.00 C ATOM 187 CE LYS A 13 -7.038 -8.572 -2.750 1.00 0.00 C ATOM 188 NZ LYS A 13 -6.450 -9.221 -1.569 1.00 0.00 N ATOM 0 H LYS A 13 -4.248 -7.317 -6.657 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.490 -8.175 -4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.381 -9.022 -6.944 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.069 -10.394 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.836 -8.013 -5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.418 -9.576 -5.737 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.694 -9.756 -3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.131 -10.519 -3.658 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.267 -7.997 -3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.802 -7.864 -2.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.075 -8.496 -0.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.180 -9.776 -1.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.678 -9.851 -1.867 1.00 0.00 H new ATOM 202 N THR A 14 -2.810 -9.161 -5.208 1.00 0.00 N ATOM 203 CA THR A 14 -1.591 -9.918 -4.887 1.00 0.00 C ATOM 204 C THR A 14 -0.456 -8.909 -4.698 1.00 0.00 C ATOM 205 O THR A 14 -0.522 -7.825 -5.274 1.00 0.00 O ATOM 206 CB THR A 14 -1.177 -10.914 -5.973 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.700 -10.223 -7.130 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.259 -11.929 -6.347 1.00 0.00 C ATOM 0 H THR A 14 -2.636 -8.349 -5.800 1.00 0.00 H new ATOM 0 HA THR A 14 -1.795 -10.502 -3.990 1.00 0.00 H new ATOM 0 HB THR A 14 -0.369 -11.505 -5.541 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.740 -10.819 -7.907 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.881 -12.595 -7.123 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.530 -12.513 -5.467 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.139 -11.403 -6.718 1.00 0.00 H new ATOM 216 N HIS A 15 0.732 -9.420 -4.383 1.00 0.00 N ATOM 217 CA HIS A 15 1.875 -8.522 -4.168 1.00 0.00 C ATOM 218 C HIS A 15 2.550 -8.235 -5.511 1.00 0.00 C ATOM 219 O HIS A 15 3.342 -7.304 -5.657 1.00 0.00 O ATOM 220 CB HIS A 15 2.766 -9.211 -3.133 1.00 0.00 C ATOM 221 CG HIS A 15 3.891 -10.084 -3.693 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.027 -9.623 -4.208 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.711 -11.329 -4.127 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.519 -10.564 -5.010 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.672 -11.589 -5.008 1.00 0.00 N ATOM 0 H HIS A 15 0.931 -10.414 -4.273 1.00 0.00 H new ATOM 0 HA HIS A 15 1.599 -7.542 -3.779 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.209 -8.445 -2.497 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.136 -9.830 -2.494 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.446 -8.712 -4.022 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.927 -12.005 -3.819 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.444 -10.505 -5.565 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.747 -12.429 -5.582 1.00 0.00 H new ATOM 234 N ASP A 16 2.345 -9.161 -6.444 1.00 0.00 N ATOM 235 CA ASP A 16 2.800 -9.209 -7.841 1.00 0.00 C ATOM 236 C ASP A 16 2.132 -8.020 -8.533 1.00 0.00 C ATOM 237 O ASP A 16 2.787 -7.262 -9.248 1.00 0.00 O ATOM 238 CB ASP A 16 2.344 -10.551 -8.417 1.00 0.00 C ATOM 239 CG ASP A 16 2.632 -11.712 -7.464 1.00 0.00 C ATOM 240 OD1 ASP A 16 1.811 -11.896 -6.540 1.00 0.00 O ATOM 241 OD2 ASP A 16 3.776 -12.217 -7.474 1.00 0.00 O ATOM 0 H ASP A 16 1.795 -9.990 -6.220 1.00 0.00 H new ATOM 0 HA ASP A 16 3.881 -9.140 -7.967 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.275 -10.511 -8.627 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.849 -10.728 -9.367 1.00 0.00 H new ATOM 247 N ASP A 17 0.849 -7.835 -8.236 1.00 0.00 N ATOM 248 CA ASP A 17 -0.034 -6.771 -8.735 1.00 0.00 C ATOM 249 C ASP A 17 0.292 -5.412 -8.113 1.00 0.00 C ATOM 250 O ASP A 17 -0.550 -4.531 -7.941 1.00 0.00 O ATOM 251 CB ASP A 17 -1.461 -7.255 -8.472 1.00 0.00 C ATOM 252 CG ASP A 17 -2.579 -6.477 -9.168 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.344 -5.930 -10.268 1.00 0.00 O ATOM 254 OD2 ASP A 17 -3.651 -6.357 -8.536 1.00 0.00 O ATOM 0 H ASP A 17 0.360 -8.463 -7.598 1.00 0.00 H new ATOM 0 HA ASP A 17 0.104 -6.595 -9.802 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.530 -8.299 -8.777 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.640 -7.224 -7.397 1.00 0.00 H new ATOM 260 N CYS A 18 1.498 -5.342 -7.557 1.00 0.00 N ATOM 261 CA CYS A 18 2.132 -4.191 -6.898 1.00 0.00 C ATOM 262 C CYS A 18 3.542 -3.937 -7.435 1.00 0.00 C ATOM 263 O CYS A 18 4.160 -2.930 -7.094 1.00 0.00 O ATOM 264 CB CYS A 18 2.192 -4.392 -5.382 1.00 0.00 C ATOM 265 SG CYS A 18 0.547 -4.350 -4.582 1.00 0.00 S ATOM 0 H CYS A 18 2.114 -6.155 -7.553 1.00 0.00 H new ATOM 0 HA CYS A 18 1.516 -3.320 -7.121 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.668 -5.349 -5.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.821 -3.617 -4.944 1.00 0.00 H new ATOM 271 N SER A 19 4.003 -4.807 -8.330 1.00 0.00 N ATOM 272 CA SER A 19 5.287 -4.861 -9.042 1.00 0.00 C ATOM 273 C SER A 19 6.391 -3.805 -8.971 1.00 0.00 C ATOM 274 O SER A 19 7.441 -4.107 -8.405 1.00 0.00 O ATOM 275 CB SER A 19 5.030 -5.195 -10.514 1.00 0.00 C ATOM 276 OG SER A 19 4.258 -4.162 -11.132 1.00 0.00 O ATOM 0 H SER A 19 3.414 -5.591 -8.611 1.00 0.00 H new ATOM 0 HA SER A 19 5.759 -5.611 -8.408 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.979 -5.312 -11.038 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.504 -6.147 -10.591 1.00 0.00 H new ATOM 0 HG SER A 19 4.103 -4.388 -12.073 1.00 0.00 H new ATOM 282 N GLY A 20 6.033 -2.547 -9.212 1.00 0.00 N ATOM 283 CA GLY A 20 6.986 -1.428 -9.198 1.00 0.00 C ATOM 284 C GLY A 20 7.373 -0.974 -7.789 1.00 0.00 C ATOM 285 O GLY A 20 8.192 -0.074 -7.608 1.00 0.00 O ATOM 0 H GLY A 20 5.075 -2.269 -9.423 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.887 -1.722 -9.737 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.553 -0.585 -9.737 1.00 0.00 H new ATOM 289 N ALA A 21 6.646 -1.511 -6.814 1.00 0.00 N ATOM 290 CA ALA A 21 6.825 -1.261 -5.376 1.00 0.00 C ATOM 291 C ALA A 21 8.133 -1.878 -4.881 1.00 0.00 C ATOM 292 O ALA A 21 8.655 -2.855 -5.417 1.00 0.00 O ATOM 293 CB ALA A 21 5.689 -1.960 -4.626 1.00 0.00 C ATOM 0 H ALA A 21 5.883 -2.160 -7.006 1.00 0.00 H new ATOM 0 HA ALA A 21 6.834 -0.185 -5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.800 -1.789 -3.555 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.732 -1.559 -4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.724 -3.031 -4.828 1.00 0.00 H new ATOM 299 N TRP A 22 8.460 -1.388 -3.689 1.00 0.00 N ATOM 300 CA TRP A 22 9.644 -1.769 -2.903 1.00 0.00 C ATOM 301 C TRP A 22 9.294 -1.888 -1.419 1.00 0.00 C ATOM 302 O TRP A 22 9.829 -2.738 -0.710 1.00 0.00 O ATOM 303 CB TRP A 22 10.837 -0.841 -3.146 1.00 0.00 C ATOM 304 CG TRP A 22 10.475 0.641 -3.260 1.00 0.00 C ATOM 305 CD1 TRP A 22 10.125 1.256 -4.386 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.536 1.604 -2.261 1.00 0.00 C ATOM 307 NE1 TRP A 22 10.004 2.562 -4.165 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.215 2.809 -2.876 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.815 1.563 -0.900 1.00 0.00 C ATOM 310 CZ2 TRP A 22 10.147 3.976 -2.123 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.768 2.735 -0.155 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.440 3.940 -0.765 1.00 0.00 C ATOM 0 H TRP A 22 7.888 -0.686 -3.219 1.00 0.00 H new ATOM 0 HA TRP A 22 9.962 -2.752 -3.249 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.550 -0.966 -2.331 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.341 -1.150 -4.062 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.963 0.769 -5.336 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.784 3.263 -4.873 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.067 0.626 -0.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.867 4.908 -2.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.987 2.709 0.902 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.413 4.849 -0.183 1.00 0.00 H new ATOM 323 N PHE A 23 8.298 -1.110 -1.005 1.00 0.00 N ATOM 324 CA PHE A 23 7.801 -1.084 0.379 1.00 0.00 C ATOM 325 C PHE A 23 6.432 -1.764 0.460 1.00 0.00 C ATOM 326 O PHE A 23 6.293 -2.839 1.041 1.00 0.00 O ATOM 327 CB PHE A 23 7.713 0.384 0.800 1.00 0.00 C ATOM 328 CG PHE A 23 7.681 0.508 2.325 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.908 0.552 2.976 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.498 0.722 3.023 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.958 0.832 4.336 1.00 0.00 C ATOM 332 CE2 PHE A 23 6.552 1.016 4.380 1.00 0.00 C ATOM 333 CZ PHE A 23 7.777 1.054 5.036 1.00 0.00 C ATOM 0 H PHE A 23 7.803 -0.469 -1.625 1.00 0.00 H new ATOM 0 HA PHE A 23 8.470 -1.626 1.047 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.567 0.933 0.403 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.817 0.837 0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.820 0.369 2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.547 0.660 2.516 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.909 0.877 4.847 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.641 1.215 4.926 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.812 1.257 6.096 1.00 0.00 H new ATOM 343 N CYS A 24 5.436 -1.152 -0.172 1.00 0.00 N ATOM 344 CA CYS A 24 4.047 -1.631 -0.246 1.00 0.00 C ATOM 345 C CYS A 24 3.917 -2.618 -1.408 1.00 0.00 C ATOM 346 O CYS A 24 2.828 -2.874 -1.919 1.00 0.00 O ATOM 347 CB CYS A 24 3.078 -0.451 -0.352 1.00 0.00 C ATOM 348 SG CYS A 24 3.319 0.848 0.914 1.00 0.00 S ATOM 0 H CYS A 24 5.573 -0.272 -0.669 1.00 0.00 H new ATOM 0 HA CYS A 24 3.781 -2.161 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.181 -0.001 -1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.058 -0.828 -0.278 1.00 0.00 H new ATOM 354 N GLN A 25 4.913 -3.498 -1.404 1.00 0.00 N ATOM 355 CA GLN A 25 5.190 -4.570 -2.371 1.00 0.00 C ATOM 356 C GLN A 25 4.294 -5.798 -2.195 1.00 0.00 C ATOM 357 O GLN A 25 4.432 -6.782 -2.922 1.00 0.00 O ATOM 358 CB GLN A 25 6.647 -4.963 -2.122 1.00 0.00 C ATOM 359 CG GLN A 25 7.580 -4.980 -3.333 1.00 0.00 C ATOM 360 CD GLN A 25 7.395 -6.104 -4.355 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.984 -7.230 -4.082 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.780 -5.797 -5.591 1.00 0.00 N ATOM 0 H GLN A 25 5.612 -3.483 -0.661 1.00 0.00 H new ATOM 0 HA GLN A 25 4.997 -4.213 -3.383 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.062 -4.275 -1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.658 -5.956 -1.673 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.470 -4.030 -3.855 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.605 -5.025 -2.966 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.119 -4.858 -5.801 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.737 -6.501 -6.328 1.00 0.00 H new ATOM 371 N ALA A 26 3.420 -5.745 -1.195 1.00 0.00 N ATOM 372 CA ALA A 26 2.449 -6.797 -0.858 1.00 0.00 C ATOM 373 C ALA A 26 1.053 -6.178 -0.937 1.00 0.00 C ATOM 374 O ALA A 26 0.819 -5.031 -0.558 1.00 0.00 O ATOM 375 CB ALA A 26 2.672 -7.327 0.560 1.00 0.00 C ATOM 0 H ALA A 26 3.361 -4.941 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 26 2.564 -7.629 -1.553 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.938 -8.103 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.676 -7.744 0.639 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.561 -6.512 1.275 1.00 0.00 H new ATOM 381 N CYS A 27 0.099 -6.990 -1.384 1.00 0.00 N ATOM 382 CA CYS A 27 -1.279 -6.492 -1.499 1.00 0.00 C ATOM 383 C CYS A 27 -2.129 -7.246 -0.474 1.00 0.00 C ATOM 384 O CYS A 27 -2.662 -8.319 -0.754 1.00 0.00 O ATOM 385 CB CYS A 27 -1.803 -6.642 -2.928 1.00 0.00 C ATOM 386 SG CYS A 27 -3.332 -5.648 -3.080 1.00 0.00 S ATOM 0 H CYS A 27 0.239 -7.961 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.324 -5.424 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.056 -6.303 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.006 -7.689 -3.151 1.00 0.00 H new ATOM 392 N TRP A 28 -2.642 -6.404 0.418 1.00 0.00 N ATOM 393 CA TRP A 28 -3.473 -6.855 1.544 1.00 0.00 C ATOM 394 C TRP A 28 -4.880 -7.359 1.214 1.00 0.00 C ATOM 395 O TRP A 28 -5.471 -7.112 0.164 1.00 0.00 O ATOM 396 CB TRP A 28 -3.469 -5.783 2.634 1.00 0.00 C ATOM 397 CG TRP A 28 -2.076 -5.556 3.226 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.908 -5.432 2.603 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.805 -5.528 4.590 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.079 -5.370 3.493 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.426 -5.424 4.722 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.610 -5.512 5.722 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.161 -5.322 5.977 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -2.027 -5.391 6.978 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.646 -5.306 7.108 1.00 0.00 C ATOM 0 H TRP A 28 -2.498 -5.395 0.387 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.000 -7.768 1.905 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.841 -4.846 2.219 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.155 -6.075 3.429 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.779 -5.388 1.532 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.071 -5.293 3.267 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.683 -5.593 5.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.235 -5.256 6.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.651 -5.363 7.859 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.200 -5.227 8.088 1.00 0.00 H new ATOM 416 N ASN A 29 -5.264 -8.272 2.101 1.00 0.00 N ATOM 417 CA ASN A 29 -6.538 -9.005 2.130 1.00 0.00 C ATOM 418 C ASN A 29 -7.793 -8.129 2.093 1.00 0.00 C ATOM 419 O ASN A 29 -8.277 -7.836 1.001 1.00 0.00 O ATOM 420 CB ASN A 29 -6.544 -10.038 3.259 1.00 0.00 C ATOM 421 CG ASN A 29 -6.372 -9.464 4.666 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.633 -8.510 4.904 1.00 0.00 O ATOM 423 ND2 ASN A 29 -7.141 -9.970 5.626 1.00 0.00 N ATOM 0 H ASN A 29 -4.656 -8.542 2.874 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.596 -9.544 1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.484 -10.589 3.221 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.745 -10.757 3.077 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.119 -9.567 6.563 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.753 -10.761 5.426 1.00 0.00 H new ATOM 430 N SER A 30 -8.183 -7.617 3.258 1.00 0.00 N ATOM 431 CA SER A 30 -9.350 -6.754 3.488 1.00 0.00 C ATOM 432 C SER A 30 -9.223 -5.348 2.899 1.00 0.00 C ATOM 433 O SER A 30 -10.205 -4.787 2.415 1.00 0.00 O ATOM 434 CB SER A 30 -9.631 -6.663 4.989 1.00 0.00 C ATOM 435 OG SER A 30 -8.418 -6.318 5.663 1.00 0.00 O ATOM 0 H SER A 30 -7.667 -7.801 4.119 1.00 0.00 H new ATOM 0 HA SER A 30 -10.181 -7.223 2.961 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.398 -5.914 5.185 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.012 -7.614 5.360 1.00 0.00 H new ATOM 0 HG SER A 30 -8.586 -6.255 6.626 1.00 0.00 H new ATOM 441 N ALA A 31 -7.994 -4.838 2.861 1.00 0.00 N ATOM 442 CA ALA A 31 -7.731 -3.499 2.315 1.00 0.00 C ATOM 443 C ALA A 31 -7.656 -3.494 0.787 1.00 0.00 C ATOM 444 O ALA A 31 -8.033 -2.507 0.155 1.00 0.00 O ATOM 445 CB ALA A 31 -6.430 -2.958 2.913 1.00 0.00 C ATOM 0 H ALA A 31 -7.164 -5.326 3.199 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.567 -2.856 2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.230 -1.965 2.511 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.525 -2.898 3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.607 -3.625 2.657 1.00 0.00 H new ATOM 451 N ARG A 32 -7.280 -4.626 0.200 1.00 0.00 N ATOM 452 CA ARG A 32 -7.143 -4.847 -1.246 1.00 0.00 C ATOM 453 C ARG A 32 -6.444 -3.770 -2.078 1.00 0.00 C ATOM 454 O ARG A 32 -6.915 -3.303 -3.114 1.00 0.00 O ATOM 455 CB ARG A 32 -8.393 -5.464 -1.878 1.00 0.00 C ATOM 456 CG ARG A 32 -9.775 -4.866 -1.614 1.00 0.00 C ATOM 457 CD ARG A 32 -10.218 -3.816 -2.633 1.00 0.00 C ATOM 458 NE ARG A 32 -9.677 -2.497 -2.273 1.00 0.00 N ATOM 459 CZ ARG A 32 -10.365 -1.479 -1.740 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.670 -1.579 -1.451 1.00 0.00 N ATOM 461 NH2 ARG A 32 -9.731 -0.330 -1.468 1.00 0.00 N ATOM 0 H ARG A 32 -7.050 -5.459 0.742 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.371 -5.615 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.242 -5.460 -2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.429 -6.507 -1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.509 -5.672 -1.600 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.778 -4.415 -0.622 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.875 -4.098 -3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.306 -3.772 -2.671 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.684 -2.343 -2.446 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.168 -2.450 -1.637 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.165 -0.785 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.735 -0.238 -1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.245 0.452 -1.062 1.00 0.00 H new ATOM 475 N THR A 33 -5.408 -3.242 -1.433 1.00 0.00 N ATOM 476 CA THR A 33 -4.515 -2.192 -1.944 1.00 0.00 C ATOM 477 C THR A 33 -3.095 -2.507 -1.469 1.00 0.00 C ATOM 478 O THR A 33 -2.894 -3.374 -0.621 1.00 0.00 O ATOM 479 CB THR A 33 -4.894 -0.794 -1.454 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.895 -0.773 -0.024 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.230 -0.295 -2.010 1.00 0.00 C ATOM 0 H THR A 33 -5.151 -3.545 -0.494 1.00 0.00 H new ATOM 0 HA THR A 33 -4.596 -2.185 -3.031 1.00 0.00 H new ATOM 0 HB THR A 33 -4.141 -0.104 -1.835 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.021 0.147 0.290 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.436 0.702 -1.621 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.180 -0.257 -3.098 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.027 -0.974 -1.707 1.00 0.00 H new ATOM 489 N CYS A 34 -2.146 -2.040 -2.276 1.00 0.00 N ATOM 490 CA CYS A 34 -0.709 -2.212 -2.014 1.00 0.00 C ATOM 491 C CYS A 34 -0.374 -1.559 -0.671 1.00 0.00 C ATOM 492 O CYS A 34 -0.611 -0.376 -0.430 1.00 0.00 O ATOM 493 CB CYS A 34 0.148 -1.648 -3.149 1.00 0.00 C ATOM 494 SG CYS A 34 -0.089 -2.423 -4.790 1.00 0.00 S ATOM 0 H CYS A 34 -2.347 -1.529 -3.135 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.478 -3.276 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.059 -0.582 -3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.197 -1.747 -2.870 1.00 0.00 H new ATOM 500 N GLY A 35 0.045 -2.471 0.201 1.00 0.00 N ATOM 501 CA GLY A 35 0.454 -2.253 1.596 1.00 0.00 C ATOM 502 C GLY A 35 1.843 -2.848 1.836 1.00 0.00 C ATOM 503 O GLY A 35 2.319 -3.621 1.007 1.00 0.00 O ATOM 0 H GLY A 35 0.115 -3.454 -0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.464 -1.186 1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.268 -2.712 2.271 1.00 0.00 H new ATOM 507 N PRO A 36 2.442 -2.636 3.004 1.00 0.00 N ATOM 508 CA PRO A 36 3.786 -3.162 3.287 1.00 0.00 C ATOM 509 C PRO A 36 3.907 -4.676 3.100 1.00 0.00 C ATOM 510 O PRO A 36 2.913 -5.393 3.201 1.00 0.00 O ATOM 511 CB PRO A 36 4.100 -2.663 4.699 1.00 0.00 C ATOM 512 CG PRO A 36 2.730 -2.671 5.380 1.00 0.00 C ATOM 513 CD PRO A 36 1.757 -2.296 4.260 1.00 0.00 C ATOM 0 HA PRO A 36 4.526 -2.803 2.572 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.808 -3.316 5.209 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.538 -1.665 4.686 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.498 -3.650 5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.688 -1.955 6.201 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.820 -2.845 4.356 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.510 -1.235 4.296 1.00 0.00 H new ATOM 521 N TYR A 37 5.148 -5.150 3.035 1.00 0.00 N ATOM 522 CA TYR A 37 5.403 -6.583 2.828 1.00 0.00 C ATOM 523 C TYR A 37 5.130 -7.672 3.867 1.00 0.00 C ATOM 524 O TYR A 37 5.947 -8.096 4.685 1.00 0.00 O ATOM 525 CB TYR A 37 6.781 -6.760 2.186 1.00 0.00 C ATOM 526 CG TYR A 37 6.788 -7.919 1.189 1.00 0.00 C ATOM 527 CD1 TYR A 37 6.141 -7.757 -0.030 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.365 -9.144 1.507 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.037 -8.823 -0.917 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.296 -10.200 0.607 1.00 0.00 C ATOM 531 CZ TYR A 37 6.616 -10.044 -0.595 1.00 0.00 C ATOM 532 OH TYR A 37 6.473 -11.082 -1.462 1.00 0.00 O ATOM 0 H TYR A 37 5.987 -4.576 3.121 1.00 0.00 H new ATOM 0 HA TYR A 37 4.543 -6.814 2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.068 -5.839 1.678 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.525 -6.941 2.962 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.717 -6.798 -0.290 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.867 -9.274 2.454 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.509 -8.702 -1.851 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.770 -11.142 0.841 1.00 0.00 H new ATOM 0 HH TYR A 37 6.931 -11.871 -1.106 1.00 0.00 H new